From 2c0904ff97182f1fa04dadf7dcecef42575c57ef Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 6 Mar 2013 18:35:53 +0000 Subject: [PATCH] new test --- QA/tests/ch3radical_unrot/ch3radical_unrot.nw | 36 + .../ch3radical_unrot/ch3radical_unrot.out | 2073 +++++++++++++++++ 2 files changed, 2109 insertions(+) create mode 100644 QA/tests/ch3radical_unrot/ch3radical_unrot.nw create mode 100644 QA/tests/ch3radical_unrot/ch3radical_unrot.out diff --git a/QA/tests/ch3radical_unrot/ch3radical_unrot.nw b/QA/tests/ch3radical_unrot/ch3radical_unrot.nw new file mode 100644 index 0000000000..f7d052e0c2 --- /dev/null +++ b/QA/tests/ch3radical_unrot/ch3radical_unrot.nw @@ -0,0 +1,36 @@ +echo + +start ch3radical_unrot +title ch3radical_unrot + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT + * library 6-311G +END + +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +end + +dft + odft + mult 2 + xc b3lyp +end +task dft + +property + gshift + hyperfine + shielding +end +task dft property diff --git a/QA/tests/ch3radical_unrot/ch3radical_unrot.out b/QA/tests/ch3radical_unrot/ch3radical_unrot.out new file mode 100644 index 0000000000..ce37f830ec --- /dev/null +++ b/QA/tests/ch3radical_unrot/ch3radical_unrot.out @@ -0,0 +1,2073 @@ + argument 1 = ch3radical_unrot.nw + + + +============================== echo of input deck ============================== +echo + +start ch3radical_unrot +title ch3radical_unrot + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT + * library 6-311G +END + +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +end + +dft + odft + mult 2 + xc b3lyp +end +task dft + +property + gshift + hyperfine + shielding +end +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Wed Mar 6 10:27:30 2013 + + compiled = Tue_Mar_05_22:30:34_2013 + source = /home/niri/nwchem/nwchem-dev + nwchem branch = Development + nwchem revision = 23633 + ga revision = 10143 + input = ch3radical_unrot.nw + prefix = ch3radical_unrot. + data base = ./ch3radical_unrot.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ch3radical_unrot + ---------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.02800000 0.00000000 -0.35000000 + 3 h 1.0000 -0.51400000 0.89000000 -0.35000000 + 4 h 1.0000 -0.51400000 -0.89000000 -0.35000000 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.6642548292 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -1.9842122880 + + + XYZ format geometry + ------------------- + 4 + geometry + c 0.00000000 0.00000000 0.00000000 + h 1.02800000 0.00000000 -0.35000000 + h -0.51400000 0.89000000 -0.35000000 + h -0.51400000 -0.89000000 -0.35000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 h | 1 c | 2.05214 | 1.08595 + 3 h | 1 c | 2.05172 | 1.08572 + 4 h | 1 c | 2.05172 | 1.08572 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 1 c | 3 h | 110.14 + 2 h | 1 c | 4 h | 110.14 + 3 h | 1 c | 4 h | 110.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311G on all atoms + + + + NWChem DFT Module + ----------------- + + + ch3radical_unrot + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.56324000E+03 0.001967 + 1 S 6.82024000E+02 0.015231 + 1 S 1.54973000E+02 0.076127 + 1 S 4.44553000E+01 0.260801 + 1 S 1.30290000E+01 0.616462 + 1 S 1.82773000E+00 0.221006 + + 2 S 2.09642000E+01 0.114660 + 2 S 4.80331000E+00 0.919999 + 2 S 1.45933000E+00 -0.003031 + + 3 P 2.09642000E+01 0.040249 + 3 P 4.80331000E+00 0.237594 + 3 P 1.45933000E+00 0.815854 + + 4 S 4.83456000E-01 1.000000 + + 5 P 4.83456000E-01 1.000000 + + 6 S 1.45585000E-01 1.000000 + + 7 P 1.45585000E-01 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38650000E+01 0.025494 + 1 S 5.09479000E+00 0.190373 + 1 S 1.15879000E+00 0.852161 + + 2 S 3.25840000E-01 1.000000 + + 3 S 1.02741000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c 6-311G 7 13 4s3p + h 6-311G 3 3 3s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 22 + number of shells: 16 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 49 6.0 434 + h 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 184 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.16798055 + + Read atomic ZORA corrections from ./ch3radical_unrot.zora_sf + + dft_zora_read: failed to open./ch3radical_unrot.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + dft_scf: ofinite= F + + Grid_pts file = ./ch3radical_unrot.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 36771 + + + Wrote atomic ZORA corrections to ./ch3radical_unrot.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.16798055 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.485764 + 1-e energy = -70.478707 + 2-e energy = 21.328688 + HOMO = -0.204961 + LUMO = 0.110541 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 + + #quartets = 9.316D+03 #integrals = 2.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6892 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863999 + Stack Space remaining (MW): 13.11 13105871 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8388352938 -4.95D+01 4.85D-03 3.54D-02 1.3 + 4.29D-03 3.67D-02 + Resetting Diis + d= 0,ls=0.0,diis 2 -39.8520293710 -1.32D-02 2.38D-03 2.12D-03 1.5 + 2.04D-03 2.65D-03 + d= 0,ls=0.0,diis 3 -39.8527214900 -6.92D-04 2.00D-03 1.69D-03 1.7 + 1.25D-03 8.94D-04 + d= 0,ls=0.0,diis 4 -39.8526564299 6.51D-05 9.06D-04 1.57D-03 1.8 + 7.77D-04 1.42D-03 + d= 0,ls=0.0,diis 5 -39.8534281914 -7.72D-04 9.30D-05 1.33D-06 2.0 + 9.19D-05 1.68D-06 + d= 0,ls=0.0,diis 6 -39.8534309777 -2.79D-06 1.27D-05 4.29D-08 2.1 + 7.57D-06 1.69D-08 + d= 0,ls=0.0,diis 7 -39.8534310104 -3.27D-08 1.98D-06 6.35D-10 2.3 + 1.19D-06 5.88D-10 +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + + + Total DFT energy = -39.853431010415 + One electron energy = -71.613628451870 + Coulomb energy = 28.594711907426 + Exchange-Corr. energy = -6.498769295170 + Nuclear repulsion energy = 9.664254829200 + + Scaling correction = 0.008762219706 + + Numeric. integr. density = 9.000000811902 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.019050D+01 + MO Center= -5.6D-08, 2.8D-15, -4.0D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564084 1 C s 2 0.462678 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.005950D-01 + MO Center= -1.9D-04, 1.1D-11, -1.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486140 1 C s 10 0.360602 1 C s + 2 -0.176908 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.145970D-01 + MO Center= 2.4D-01, 2.0D-08, -1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.320134 1 C px 15 0.238370 2 H s + 3 0.210923 1 C px 11 0.184117 1 C px + 14 0.175947 2 H s + + Vector 4 Occ=1.000000D+00 E=-4.145854D-01 + MO Center= -2.4D-01, -2.0D-08, -1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.320138 1 C py 4 0.210947 1 C py + 18 0.206431 3 H s 21 -0.206431 4 H s + 12 0.184114 1 C py 17 0.152382 3 H s + 20 -0.152382 4 H s + + Vector 5 Occ=1.000000D+00 E=-2.624009D-01 + MO Center= 1.7D-06, 6.2D-13, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.458567 1 C pz 9 0.400725 1 C pz + 5 0.262111 1 C pz 10 0.210288 1 C s + 6 0.167874 1 C s + + Vector 6 Occ=0.000000D+00 E= 5.462520D-02 + MO Center= 1.9D-04, 9.6D-11, -4.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.869114 1 C s 16 -0.920344 2 H s + 19 -0.920012 3 H s 22 -0.920012 4 H s + 13 -0.359637 1 C pz 6 0.200564 1 C s + + Vector 7 Occ=0.000000D+00 E= 1.189328D-01 + MO Center= 7.3D-01, 8.3D-08, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.003155 2 H s 11 -1.104536 1 C px + 19 -1.002027 3 H s 22 -1.002027 4 H s + 7 -0.231409 1 C px 3 -0.171591 1 C px + + Vector 8 Occ=0.000000D+00 E= 1.189573D-01 + MO Center= -7.3D-01, -8.4D-08, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.735456 3 H s 22 -1.735456 4 H s + 12 -1.104522 1 C py 8 -0.231377 1 C py + 4 -0.171578 1 C py + + Vector 9 Occ=0.000000D+00 E= 2.878063D-01 + MO Center= 1.5D-01, 6.5D-09, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.378681 1 C py 18 -1.075684 3 H s + 21 1.075684 4 H s 19 0.263088 3 H s + 22 -0.263088 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.878344D-01 + MO Center= -1.5D-01, -6.5D-09, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.378823 1 C px 15 -1.242530 2 H s + 18 0.620845 3 H s 21 0.620845 4 H s + 16 0.304186 2 H s 19 -0.151589 3 H s + 22 -0.151589 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.862469D-01 + MO Center= 1.3D-04, 1.9D-12, -3.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.370330 1 C pz 10 -1.204565 1 C s + 15 0.706753 2 H s 18 0.707241 3 H s + 21 0.707241 4 H s 9 -0.615360 1 C pz + 5 -0.175902 1 C pz 6 -0.173826 1 C s + + Vector 12 Occ=0.000000D+00 E= 4.430212D-01 + MO Center= -3.4D-04, -1.9D-11, 4.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.594025 1 C s 15 -1.021575 2 H s + 18 -1.022240 3 H s 21 -1.022240 4 H s + 9 -0.652545 1 C pz 16 0.190436 2 H s + 19 0.189039 3 H s 22 0.189039 4 H s + 5 -0.182099 1 C pz + + Vector 13 Occ=0.000000D+00 E= 5.831082D-01 + MO Center= 2.7D-01, 2.6D-09, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.862856 2 H s 11 1.776791 1 C px + 7 -1.059985 1 C px 19 0.931324 3 H s + 22 0.931324 4 H s 15 0.585370 2 H s + 18 -0.293471 3 H s 21 -0.293471 4 H s + 3 -0.278098 1 C px + + Vector 14 Occ=0.000000D+00 E= 5.831519D-01 + MO Center= -2.7D-01, -2.5D-09, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.776604 1 C py 19 -1.613535 3 H s + 22 1.613535 4 H s 8 -1.060028 1 C py + 18 0.507650 3 H s 21 -0.507650 4 H s + 4 -0.278097 1 C py + + Vector 15 Occ=0.000000D+00 E= 7.124761D-01 + MO Center= -3.7D-04, -2.6D-11, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.135307 1 C s 6 -2.118708 1 C s + 16 -0.909471 2 H s 19 -0.910533 3 H s + 22 -0.910533 4 H s 13 -0.645794 1 C pz + 2 0.266760 1 C s 15 -0.182824 2 H s + 18 -0.182543 3 H s 21 -0.182543 4 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.017506D+01 + MO Center= -5.4D-08, 3.2D-15, -1.0D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564595 1 C s 2 0.462694 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.647677D-01 + MO Center= -2.1D-04, 1.3D-11, -2.3D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.455931 1 C s 10 0.298531 1 C s + 2 -0.167706 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.022213D-01 + MO Center= 2.6D-01, 2.9D-08, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.300202 1 C px 15 0.257117 2 H s + 3 0.204308 1 C px 14 0.181511 2 H s + 11 0.169144 1 C px + + Vector 4 Occ=1.000000D+00 E=-4.022083D-01 + MO Center= -2.6D-01, -2.9D-08, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.300207 1 C py 18 0.222658 3 H s + 21 -0.222658 4 H s 4 0.204333 1 C py + 12 0.169144 1 C py 17 0.157197 3 H s + 20 -0.157197 4 H s + + Vector 5 Occ=0.000000D+00 E=-8.552456D-02 + MO Center= 7.0D-06, 4.0D-12, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.592552 1 C pz 9 0.300475 1 C pz + 10 0.232931 1 C s 5 0.228795 1 C pz + 6 0.157126 1 C s + + Vector 6 Occ=0.000000D+00 E= 5.998820D-02 + MO Center= 1.2D-04, 9.8D-11, -4.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.906447 1 C s 16 -0.932513 2 H s + 19 -0.932261 3 H s 22 -0.932261 4 H s + 13 -0.364071 1 C pz 6 0.179230 1 C s + + Vector 7 Occ=0.000000D+00 E= 1.250028D-01 + MO Center= 7.3D-01, 9.4D-08, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.039865 2 H s 11 -1.097168 1 C px + 19 -1.020324 3 H s 22 -1.020324 4 H s + 7 -0.219087 1 C px 3 -0.171183 1 C px + + Vector 8 Occ=0.000000D+00 E= 1.250254D-01 + MO Center= -7.3D-01, -9.4D-08, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.767214 3 H s 22 -1.767215 4 H s + 12 -1.097155 1 C py 8 -0.219056 1 C py + 4 -0.171172 1 C py + + Vector 9 Occ=0.000000D+00 E= 2.955499D-01 + MO Center= 1.6D-01, 6.9D-09, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.419877 1 C py 18 -1.071808 3 H s + 21 1.071808 4 H s 19 0.206217 3 H s + 22 -0.206217 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.955801D-01 + MO Center= -1.6D-01, -6.9D-09, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.420025 1 C px 15 -1.238073 2 H s + 18 0.618587 3 H s 21 0.618587 4 H s + 16 0.238525 2 H s + + Vector 11 Occ=0.000000D+00 E= 4.247055D-01 + MO Center= 1.3D-05, -4.7D-12, -7.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.880896 1 C s 13 -1.132216 1 C pz + 15 -1.097151 2 H s 18 -1.097913 3 H s + 21 -1.097913 4 H s 9 0.273768 1 C pz + + Vector 12 Occ=0.000000D+00 E= 4.873404D-01 + MO Center= -2.1D-04, -1.0D-11, 3.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.917519 1 C pz 13 -0.737648 1 C pz + 10 -0.625902 1 C s 15 0.572701 2 H s + 18 0.573035 3 H s 21 0.573035 4 H s + 5 0.253689 1 C pz 16 -0.223945 2 H s + 19 -0.222965 3 H s 22 -0.222965 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.962081D-01 + MO Center= 2.6D-01, 3.1D-09, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.832834 2 H s 11 1.753173 1 C px + 7 -1.070694 1 C px 19 0.916392 3 H s + 22 0.916392 4 H s 15 0.589100 2 H s + 18 -0.295375 3 H s 21 -0.295375 4 H s + 3 -0.281737 1 C px + + Vector 14 Occ=0.000000D+00 E= 5.962519D-01 + MO Center= -2.6D-01, -3.1D-09, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.752990 1 C py 19 -1.587576 3 H s + 22 1.587576 4 H s 8 -1.070736 1 C py + 18 0.510902 3 H s 21 -0.510902 4 H s + 4 -0.281736 1 C py + + Vector 15 Occ=0.000000D+00 E= 7.395407D-01 + MO Center= -3.2D-04, -2.5D-11, -2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.127555 1 C s 6 -2.130446 1 C s + 16 -0.887272 2 H s 19 -0.888240 3 H s + 22 -0.888240 4 H s 13 -0.593548 1 C pz + 2 0.269399 1 C s 15 -0.201794 2 H s + 18 -0.201559 3 H s 21 -0.201559 4 H s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 1.000 1.000 0.992 1.000 0.999 0.999 0.999 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.884 0.884 1.000 1.000 0.998 1.000 1.000 1.000 0.999 1.000 + + + alpha 21 22 + beta 21 22 + overlap 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7524 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.13310760 + + moments of inertia (a.u.) + ------------------ + 6.758003267265 0.000000000000 0.000000000000 + 0.000000000000 6.761515898966 0.000000000000 + 0.000000000000 0.000000000000 11.406609230869 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -4.000000 9.000000 + + 1 1 0 0 -0.000106 -0.000046 -0.000060 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.287599 0.591809 1.104805 -1.984212 + + 2 2 0 0 -5.637931 -5.973463 -5.325233 5.660765 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000046 0.000071 -0.000025 0.000000 + 2 0 2 0 -5.638737 -5.972173 -5.323844 5.657280 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -6.288249 -4.942502 -2.658113 1.312366 + + + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 2.3s wall: 3.2s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + ch3radical_unrot + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + ch3radical_unrot + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 22 + number of shells: 16 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 70 7.0 590 + h 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 250 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.16798055 + + Read atomic ZORA corrections from ./ch3radical_unrot.zora_sf + + + Loading old vectors from job with title : + +ch3radical_unrot + + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 + + #quartets = 9.316D+03 #integrals = 2.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6892 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./ch3radical_unrot.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 15 Max. recs in file = 36761 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.79 12790265 + Stack Space remaining (MW): 13.11 13106863 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8534305408 -4.95D+01 3.69D-07 1.84D-11 2.6 + 1.48D-07 1.18D-11 + Resetting Diis + d= 0,ls=0.0,diis 2 -39.8534305408 -6.50D-12 9.37D-08 1.00D-11 2.9 + 7.16D-08 8.33D-12 + d= 0,ls=0.0,diis 3 -39.8534305408 -4.85D-12 4.75D-08 5.26D-13 3.2 + 2.67D-08 4.12D-13 + + Commencing ZORA Property Calculations + ------------------------------------- + +dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 138.89686588, 138.89686588) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 121.83100429, 260.72787017) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( 0.00033612, 0.00033612) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( 0.00012834, 0.00046445) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 138.89645396, 138.89645396) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 121.83054594, 260.72699990) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( 0.00000385, 0.00000385) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( 0.00013060, 0.00013445) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 132.34737733, 132.34737733) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 121.19005013, 253.53742745) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -1.93943828, -1.93943828, 0.24257350, 0.24257350) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( -1.44937794, -3.38881622, 0.27651725, 0.51909075) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.00037696, -0.00037696, -0.00025924, -0.00025924) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.00003877, -0.00041574, -0.00027959, -0.00053883) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -1.93825021, -1.93825021, 0.24254632, 0.24254632) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( -1.44808148, -3.38633169, 0.27649710, 0.51904342) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.00004464, -0.00004464, -0.00025923, -0.00025923) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( -0.00004095, -0.00008559, -0.00027958, -0.00053881) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -3.21828426, -3.21828426, 1.04593798, 1.04593798) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( -3.39472583, -6.61301009, 1.19232139, 2.23825937) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 20.69648775, 20.69648775) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 17.02706482, 37.72355257) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -2.98182402, -2.98182402) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -2.78221017, -5.76403419) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 11.02612556, 11.02612556) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 9.34265857, 20.36878413) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -3.12554215, -3.12554215) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -2.62551132, -5.75105348) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 10.77278399, 10.77278399) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 10.70654535, 21.47932934) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 0.03849694, 0.03849694, 0.00000150, 0.00000150) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 0.21886591, 0.25736285, 0.00000175, 0.00000325) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 1.08570385, 1.08570385, 0.00000076, 0.00000076) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 1.25451277, 2.34021662, 0.00000086, 0.00000162) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( 3.00085881, 3.00085881, 0.00000201, 0.00000201) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 3.06643128, 6.06729008, 0.00000234, 0.00000435) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 1.04975115, 1.04975115, -0.14182037, -0.14182037) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 1.23656673, 2.28631789, -0.16617454, -0.30799491) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 2.75117088, 2.75117088, 0.20828219, 0.20828219) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 2.67860254, 5.42977342, 0.24404948, 0.45233167) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 13.44859174, 13.44859174) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 3, 2)=( 11.26737951, 24.71597126) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( -4.18866894, -4.18866894) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 2)=( -3.32846271, -7.51713166) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( 1.49191644, 1.49191644) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 2)=( 1.39189592, 2.88381236) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( -4.18860935, -4.18860935) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 2)=( -3.32833024, -7.51693959) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 18.28209612, 18.28209612) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 2)=( 15.10829015, 33.39038628) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( -2.58314951, -2.58314951) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 2)=( -2.41007569, -4.99322520) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( 1.56371680, 1.56371680) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 2)=( 1.31344895, 2.87716575) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( -2.70764008, -2.70764008) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 2)=( -2.27435566, -4.98199574) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 10.77628797, 10.77628797) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 10.70957516, 21.48586313) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( 2.25972716, 2.25972716, 0.00000189, 0.00000189) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 2)=( 2.35401955, 4.61374671, 0.00000220, 0.00000409) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( 1.28281388, 1.28281388, 0.00000022, 0.00000022) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 2)=( 1.23315056, 2.51596443, 0.00000025, 0.00000048) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( -0.54339141, -0.54339141, -0.00000039, -0.00000039) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 2)=( -0.62762325, -1.17101466, -0.00000044, -0.00000083) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( 1.28306122, 1.28306122, 0.00000022, 0.00000022) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 2)=( 1.23337044, 2.51643167, 0.00000026, 0.00000048) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 0.77975545, 0.77975545, 0.00000163, 0.00000163) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 2)=( 0.93144843, 1.71120387, 0.00000190, 0.00000353) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.94080741, 0.94080741, 0.00000066, 0.00000066) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 2)=( 1.08665305, 2.02746046, 0.00000075, 0.00000141) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( -0.52515000, -0.52515000, 0.07087246, 0.07087246) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 2)=( -0.61860727, -1.14375727, 0.08304841, 0.15392087) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.90898391, 0.90898391, -0.12279251, -0.12279251) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 2)=( 1.07094847, 1.97993238, -0.14388837, -0.26668089) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 2.75083953, 2.75083953, 0.20817140, 0.20817140) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 2)=( 2.67834095, 5.42918047, 0.24393534, 0.45210675) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 4, 1)=( 13.44859174, 13.44859174) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 4, 2)=( 11.26737951, 24.71597126) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 4, 1)=( 4.18866894, 4.18866894) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 4, 2)=( 3.32846271, 7.51713165) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 4, 1)=( 1.49191644, 1.49191644) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 4, 2)=( 1.39189592, 2.88381236) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 4, 1)=( 4.18860935, 4.18860935) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 4, 2)=( 3.32833024, 7.51693959) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 4, 1)=( 18.28209612, 18.28209612) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 4, 2)=( 15.10829015, 33.39038627) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 4, 1)=( 2.58314951, 2.58314951) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 4, 2)=( 2.41007569, 4.99322520) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 4, 1)=( 1.56371680, 1.56371680) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 4, 2)=( 1.31344895, 2.87716575) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 4, 1)=( 2.70764008, 2.70764008) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 4, 2)=( 2.27435566, 4.98199574) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 4, 1)=( 10.77628797, 10.77628797) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 4, 2)=( 10.70957516, 21.48586313) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 4, 1)=( 2.25972716, 2.25972716, 0.00000189, 0.00000189) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 4, 2)=( 2.35401955, 4.61374671, 0.00000220, 0.00000409) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 4, 1)=( -1.28281388, -1.28281388, -0.00000022, -0.00000022) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 4, 2)=( -1.23315056, -2.51596443, -0.00000025, -0.00000048) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 4, 1)=( -0.54339141, -0.54339141, -0.00000039, -0.00000039) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 4, 2)=( -0.62762325, -1.17101466, -0.00000044, -0.00000083) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 4, 1)=( -1.28306122, -1.28306122, -0.00000022, -0.00000022) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 4, 2)=( -1.23337044, -2.51643167, -0.00000026, -0.00000048) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 4, 1)=( 0.77975545, 0.77975545, 0.00000163, 0.00000163) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 4, 2)=( 0.93144843, 1.71120387, 0.00000190, 0.00000353) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 4, 1)=( -0.94080741, -0.94080741, -0.00000066, -0.00000066) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 4, 2)=( -1.08665305, -2.02746046, -0.00000075, -0.00000141) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 4, 1)=( -0.52515000, -0.52515000, 0.07087246, 0.07087246) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 4, 2)=( -0.61860727, -1.14375727, 0.08304841, 0.15392087) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 4, 1)=( -0.90898391, -0.90898391, 0.12279251, 0.12279251) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 4, 2)=( -1.07094847, -1.97993238, 0.14388837, 0.26668089) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 4, 1)=( 2.75083953, 2.75083953, 0.20817140, 0.20817140) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 4, 2)=( 2.67834095, 5.42918048, 0.24393534, 0.45210674) ppm + + Wrote ZORA NMR data to ./ch3radical_unrot.zora_nmrcs + + In get_NMRHFine_ZORA:: zora:Knucl= F + dft_zora_Hypefine: ofinite= F + nat_slc= 4 +In dft_zora_Hyperfine:: atomnr( 1)= 1 +In dft_zora_Hyperfine:: atomnr( 2)= 2 +In dft_zora_Hyperfine:: atomnr( 3)= 3 +In dft_zora_Hyperfine:: atomnr( 4)= 4 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 12.00000000, 680775029.28673279) +gFCSD( 1, 1, 1)= 2.02645426 +gFCSD( 1, 1, 2)= 0.00000000 +gFCSD( 1, 1, 3)= -0.00004791 +gFCSD( 1, 2, 1)= 0.00000000 +gFCSD( 1, 2, 2)= 2.02645416 +gFCSD( 1, 2, 3)= 0.00000000 +gFCSD( 1, 3, 1)= -0.00004791 +gFCSD( 1, 3, 2)= 0.00000000 +gFCSD( 1, 3, 3)= 3.58388547 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 2,F, 1.00782500, 2118265472.55233526) +gFCSD( 2, 1, 1)= 0.01213352 +gFCSD( 2, 1, 2)= 0.00000000 +gFCSD( 2, 1, 3)= -0.03426793 +gFCSD( 2, 2, 1)= 0.00000000 +gFCSD( 2, 2, 2)= -0.11699126 +gFCSD( 2, 2, 3)= 0.00000000 +gFCSD( 2, 3, 1)= -0.03426651 +gFCSD( 2, 3, 2)= 0.00000000 +gFCSD( 2, 3, 3)= -0.05503858 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233526) +gFCSD( 3, 1, 1)= -0.08472852 +gFCSD( 3, 1, 2)= -0.05593614 +gFCSD( 3, 1, 3)= 0.01714324 +gFCSD( 3, 2, 1)= -0.05593613 +gFCSD( 3, 2, 2)= -0.02018169 +gFCSD( 3, 2, 3)= -0.02968700 +gFCSD( 3, 3, 1)= 0.01714252 +gFCSD( 3, 3, 2)= -0.02968576 +gFCSD( 3, 3, 3)= -0.05503945 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 4,F, 1.00782500, 2118265472.55233526) +gFCSD( 4, 1, 1)= -0.08472852 +gFCSD( 4, 1, 2)= 0.05593614 +gFCSD( 4, 1, 3)= 0.01714324 +gFCSD( 4, 2, 1)= 0.05593613 +gFCSD( 4, 2, 2)= -0.02018169 +gFCSD( 4, 2, 3)= 0.02968700 +gFCSD( 4, 3, 1)= 0.01714252 +gFCSD( 4, 3, 2)= 0.02968576 +gFCSD( 4, 3, 3)= -0.05503946 + + Wrote ZORA NMR data to ./ch3radical_unrot.zora_nmrhyp + +(nogshift,skip_gshiftAOev,done_Fji)=( 0,F,T) +In dft_zora_EPR:: slc_spinpolAO= 0 + WARNING: SLC A-B contrib + In dft_zora_EPR:: zora:Knucl= F +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( -0.00011428, -0.00007221, -0.00018649, -0.00130374, -0.00149022, -0.01197565, -0.01346588) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( 0.00000011, 0.00000004, 0.00000016, -0.00000016, 0.00000000, -0.00000036, -0.00000036) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00011442, -0.00007223, -0.00018665, -0.00130382, -0.00149046, -0.01197585, -0.01346631) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( -0.00000003, 0.00000004, 0.00000001, -0.00000114, -0.00000113, 0.00000069, -0.00000044) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( -0.00174899, -0.00032992, -0.00207891, 0.00302659, 0.00094769, -0.02889837, -0.02795068) + + Wrote ZORA NMR data to ./ch3radical_unrot.zora_nmrgshift + + + Wrote ZORA NMR data to ./ch3radical_unrot.zora_nmrgshift_AB + + + + Total DFT energy = -39.853430540835 + One electron energy = -71.613633481890 + Coulomb energy = 28.594716056411 + Exchange-Corr. energy = -6.498767944556 + Nuclear repulsion energy = 9.664254829200 + + Scaling correction = 0.008762218444 + + Numeric. integr. density = 9.000000142146 + + Total iterative time = 12.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.019050D+01 + MO Center= -5.6D-08, -2.3D-14, -4.0D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564084 1 C s 2 0.462678 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.005943D-01 + MO Center= -1.9D-04, -7.9D-11, -1.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486139 1 C s 10 0.360602 1 C s + 2 -0.176908 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.145962D-01 + MO Center= 2.4D-01, 1.3D-06, -1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.320133 1 C px 15 0.238370 2 H s + 3 0.210923 1 C px 11 0.184117 1 C px + 14 0.175947 2 H s + + Vector 4 Occ=1.000000D+00 E=-4.145846D-01 + MO Center= -2.4D-01, -1.3D-06, -1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.320137 1 C py 4 0.210947 1 C py + 18 0.206431 3 H s 21 -0.206432 4 H s + 12 0.184113 1 C py 17 0.152382 3 H s + 20 -0.152382 4 H s + + Vector 5 Occ=1.000000D+00 E=-2.623992D-01 + MO Center= 1.8D-06, -8.1D-12, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.458571 1 C pz 9 0.400724 1 C pz + 5 0.262111 1 C pz 10 0.210284 1 C s + 6 0.167873 1 C s + + Vector 6 Occ=0.000000D+00 E= 5.462477D-02 + MO Center= 1.9D-04, -1.3D-10, -4.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.869118 1 C s 16 -0.920345 2 H s + 19 -0.920013 3 H s 22 -0.920013 4 H s + 13 -0.359634 1 C pz 6 0.200562 1 C s + + Vector 7 Occ=0.000000D+00 E= 1.189325D-01 + MO Center= 7.3D-01, -2.9D-07, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.003161 2 H s 11 -1.104538 1 C px + 19 -1.002029 3 H s 22 -1.002030 4 H s + 7 -0.231406 1 C px 3 -0.171590 1 C px + + Vector 8 Occ=0.000000D+00 E= 1.189571D-01 + MO Center= -7.3D-01, 2.9D-07, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.735461 3 H s 22 -1.735460 4 H s + 12 -1.104524 1 C py 8 -0.231374 1 C py + 4 -0.171577 1 C py + + Vector 9 Occ=0.000000D+00 E= 2.878068D-01 + MO Center= 1.5D-01, 2.7D-07, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.378683 1 C py 18 -1.075684 3 H s + 21 1.075685 4 H s 19 0.263085 3 H s + 22 -0.263086 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.878348D-01 + MO Center= -1.5D-01, -2.7D-07, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.378825 1 C px 15 -1.242531 2 H s + 18 0.620846 3 H s 21 0.620844 4 H s + 16 0.304183 2 H s 19 -0.151587 3 H s + 22 -0.151587 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.862475D-01 + MO Center= 1.3D-04, 8.9D-12, -3.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.370329 1 C pz 10 -1.204600 1 C s + 15 0.706767 2 H s 18 0.707255 3 H s + 21 0.707255 4 H s 9 -0.615353 1 C pz + 5 -0.175900 1 C pz 6 -0.173821 1 C s + + Vector 12 Occ=0.000000D+00 E= 4.430214D-01 + MO Center= -3.4D-04, 1.0D-10, 4.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.594001 1 C s 15 -1.021566 2 H s + 18 -1.022231 3 H s 21 -1.022231 4 H s + 9 -0.652553 1 C pz 16 0.190438 2 H s + 19 0.189041 3 H s 22 0.189041 4 H s + 5 -0.182101 1 C pz + + Vector 13 Occ=0.000000D+00 E= 5.831086D-01 + MO Center= 2.7D-01, -1.1D-08, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.862851 2 H s 11 1.776790 1 C px + 7 -1.059986 1 C px 19 0.931322 3 H s + 22 0.931322 4 H s 15 0.585370 2 H s + 18 -0.293471 3 H s 21 -0.293471 4 H s + 3 -0.278098 1 C px + + Vector 14 Occ=0.000000D+00 E= 5.831523D-01 + MO Center= -2.7D-01, 1.1D-08, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.776602 1 C py 19 -1.613531 3 H s + 22 1.613531 4 H s 8 -1.060029 1 C py + 18 0.507651 3 H s 21 -0.507651 4 H s + 4 -0.278097 1 C py + + Vector 15 Occ=0.000000D+00 E= 7.124761D-01 + MO Center= -3.7D-04, 1.6D-10, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.135305 1 C s 6 -2.118709 1 C s + 16 -0.909470 2 H s 19 -0.910532 3 H s + 22 -0.910532 4 H s 13 -0.645790 1 C pz + 2 0.266760 1 C s 15 -0.182823 2 H s + 18 -0.182543 3 H s 21 -0.182543 4 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.017506D+01 + MO Center= -5.4D-08, -3.1D-14, -1.0D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564595 1 C s 2 0.462694 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.647667D-01 + MO Center= -2.1D-04, -8.7D-11, -2.3D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.455930 1 C s 10 0.298530 1 C s + 2 -0.167706 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.022210D-01 + MO Center= 2.6D-01, 1.1D-06, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.300202 1 C px 15 0.257118 2 H s + 3 0.204308 1 C px 14 0.181511 2 H s + 11 0.169143 1 C px + + Vector 4 Occ=1.000000D+00 E=-4.022080D-01 + MO Center= -2.6D-01, -1.1D-06, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.300207 1 C py 18 0.222658 3 H s + 21 -0.222659 4 H s 4 0.204333 1 C py + 12 0.169143 1 C py 17 0.157197 3 H s + 20 -0.157198 4 H s + + Vector 5 Occ=0.000000D+00 E=-8.552271D-02 + MO Center= 7.1D-06, -1.8D-11, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.592553 1 C pz 9 0.300473 1 C pz + 10 0.232935 1 C s 5 0.228794 1 C pz + 6 0.157127 1 C s + + Vector 6 Occ=0.000000D+00 E= 5.998793D-02 + MO Center= 1.2D-04, -6.6D-11, -4.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.906451 1 C s 16 -0.932514 2 H s + 19 -0.932262 3 H s 22 -0.932262 4 H s + 13 -0.364073 1 C pz 6 0.179227 1 C s + + Vector 7 Occ=0.000000D+00 E= 1.250021D-01 + MO Center= 7.3D-01, -1.1D-07, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.039868 2 H s 11 -1.097169 1 C px + 19 -1.020326 3 H s 22 -1.020326 4 H s + 7 -0.219086 1 C px 3 -0.171183 1 C px + + Vector 8 Occ=0.000000D+00 E= 1.250248D-01 + MO Center= -7.3D-01, 1.1D-07, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.767217 3 H s 22 -1.767217 4 H s + 12 -1.097156 1 C py 8 -0.219054 1 C py + 4 -0.171171 1 C py + + Vector 9 Occ=0.000000D+00 E= 2.955504D-01 + MO Center= 1.6D-01, 2.4D-07, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.419876 1 C py 18 -1.071808 3 H s + 21 1.071809 4 H s 19 0.206217 3 H s + 22 -0.206218 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.955805D-01 + MO Center= -1.6D-01, -2.4D-07, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.420023 1 C px 15 -1.238075 2 H s + 18 0.618588 3 H s 21 0.618586 4 H s + 16 0.238525 2 H s + + Vector 11 Occ=0.000000D+00 E= 4.247056D-01 + MO Center= 1.2D-05, 5.8D-11, -7.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.880907 1 C s 13 -1.132209 1 C pz + 15 -1.097155 2 H s 18 -1.097919 3 H s + 21 -1.097919 4 H s 9 0.273760 1 C pz + + Vector 12 Occ=0.000000D+00 E= 4.873424D-01 + MO Center= -2.1D-04, 5.3D-11, 3.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.917524 1 C pz 13 -0.737659 1 C pz + 10 -0.625877 1 C s 15 0.572690 2 H s + 18 0.573024 3 H s 21 0.573024 4 H s + 5 0.253690 1 C pz 16 -0.223946 2 H s + 19 -0.222966 3 H s 22 -0.222966 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.962080D-01 + MO Center= 2.6D-01, -1.3D-08, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.832830 2 H s 11 1.753174 1 C px + 7 -1.070695 1 C px 19 0.916390 3 H s + 22 0.916390 4 H s 15 0.589098 2 H s + 18 -0.295374 3 H s 21 -0.295374 4 H s + 3 -0.281737 1 C px + + Vector 14 Occ=0.000000D+00 E= 5.962517D-01 + MO Center= -2.6D-01, 1.3D-08, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.752990 1 C py 19 -1.587573 3 H s + 22 1.587573 4 H s 8 -1.070736 1 C py + 18 0.510901 3 H s 21 -0.510901 4 H s + 4 -0.281736 1 C py + + Vector 15 Occ=0.000000D+00 E= 7.395412D-01 + MO Center= -3.2D-04, 1.4D-10, -2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.127552 1 C s 6 -2.130446 1 C s + 16 -0.887271 2 H s 19 -0.888238 3 H s + 22 -0.888238 4 H s 13 -0.593545 1 C pz + 2 0.269399 1 C s 15 -0.201794 2 H s + 18 -0.201559 3 H s 21 -0.201559 4 H s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 1.000 1.000 0.992 1.000 0.999 0.999 0.999 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.884 0.884 1.000 1.000 0.998 1.000 1.000 1.000 0.999 1.000 + + + alpha 21 22 + beta 21 22 + overlap 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7524 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.13310760 + + moments of inertia (a.u.) + ------------------ + 6.758003267265 0.000000000000 0.000000000000 + 0.000000000000 6.761515898966 0.000000000000 + 0.000000000000 0.000000000000 11.406609230869 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -4.000000 9.000000 + + 1 1 0 0 -0.000106 -0.000046 -0.000060 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.287599 0.591808 1.104805 -1.984212 + + 2 2 0 0 -5.637944 -5.973470 -5.325239 5.660765 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000046 0.000071 -0.000025 0.000000 + 2 0 2 0 -5.638750 -5.972180 -5.323850 5.657280 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -6.288262 -4.942514 -2.658114 1.312366 + + + Parallel integral file used 4 records with 0 large values + + + ZORA NMR Hyperfine + ------------------ + + + Hyperfine Tensor (in au) + ------------------------ + +nat_slc= 4 + In hnd_hyperfine_zora:: atomnr( 1)= 1 + In hnd_hyperfine_zora:: atomnr( 2)= 2 + In hnd_hyperfine_zora:: atomnr( 3)= 3 + In hnd_hyperfine_zora:: atomnr( 4)= 4 +(con,gnu,isonr,const_hfine)( 1, 1)=( 95.52131600, 1.40482200, 13, 134.19044619) +(con,gnu,isonr,const_hfine)( 2, 2)=( 95.52131600, 5.58568920, 1, 533.55238316) +(con,gnu,isonr,const_hfine)( 3, 3)=( 95.52131600, 5.58568920, 1, 533.55238316) +(con,gnu,isonr,const_hfine)( 4, 4)=( 95.52131600, 5.58568920, 1, 533.55238316) + + Read ZORA NMR data from ./ch3radical_unrot.zora_nmrhyp + + NWChem CPHF Module + ------------------ + + + scftype = UHF + nalpha = 5 + nbeta = 4 + variables = 157 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + #quartets = 9.316D+03 #integrals = 2.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6892 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 1.307845302687520E-006 + + +Iterative solution of linear equations + No. of variables 157 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 18.7 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 3.12D-05 19.4 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./ch3radical_unrot.zora_hypcphf + +NATOMS= 4 +NW:(dia,par,dia+par)(1,1,1)=( 2.02645426 -0.00118675 2.02526751 ) +NW:(dia,par,dia+par)(1,2,1)=( 0.00000000 0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(1,3,1)=( -0.00004791 -0.00000004 -0.00004795 ) +NW:(dia,par,dia+par)(2,1,1)=( 0.00000000 0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(2,2,1)=( 2.02645416 -0.00118707 2.02526709 ) +NW:(dia,par,dia+par)(2,3,1)=( 0.00000000 0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,1,1)=( -0.00004791 -0.00000004 -0.00004795 ) +NW:(dia,par,dia+par)(3,2,1)=( 0.00000000 0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,3,1)=( 3.58388547 -0.00011398 3.58377149 ) +NW:(dia,par,dia+par)(1,1,2)=( 0.01213352 0.00001706 0.01215058 ) +NW:(dia,par,dia+par)(1,2,2)=( 0.00000000 0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(1,3,2)=( -0.03426722 0.00000359 -0.03426363 ) +NW:(dia,par,dia+par)(2,1,2)=( 0.00000000 0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(2,2,2)=( -0.11699126 0.00005520 -0.11693606 ) +NW:(dia,par,dia+par)(2,3,2)=( 0.00000000 0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,1,2)=( -0.03426722 0.00000359 -0.03426363 ) +NW:(dia,par,dia+par)(3,2,2)=( 0.00000000 0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,3,2)=( -0.05503858 0.00000153 -0.05503705 ) +NW:(dia,par,dia+par)(1,1,3)=( -0.08472852 0.00004569 -0.08468284 ) +NW:(dia,par,dia+par)(1,2,3)=( -0.05593613 0.00001653 -0.05591960 ) +NW:(dia,par,dia+par)(1,3,3)=( 0.01714288 -0.00000180 0.01714108 ) +NW:(dia,par,dia+par)(2,1,3)=( -0.05593613 0.00001653 -0.05591960 ) +NW:(dia,par,dia+par)(2,2,3)=( -0.02018169 0.00002660 -0.02015509 ) +NW:(dia,par,dia+par)(2,3,3)=( -0.02968638 0.00000311 -0.02968327 ) +NW:(dia,par,dia+par)(3,1,3)=( 0.01714288 -0.00000180 0.01714108 ) +NW:(dia,par,dia+par)(3,2,3)=( -0.02968638 0.00000311 -0.02968327 ) +NW:(dia,par,dia+par)(3,3,3)=( -0.05503945 0.00000153 -0.05503792 ) +NW:(dia,par,dia+par)(1,1,4)=( -0.08472852 0.00004569 -0.08468284 ) +NW:(dia,par,dia+par)(1,2,4)=( 0.05593613 -0.00001653 0.05591960 ) +NW:(dia,par,dia+par)(1,3,4)=( 0.01714288 -0.00000180 0.01714108 ) +NW:(dia,par,dia+par)(2,1,4)=( 0.05593613 -0.00001653 0.05591960 ) +NW:(dia,par,dia+par)(2,2,4)=( -0.02018169 0.00002660 -0.02015509 ) +NW:(dia,par,dia+par)(2,3,4)=( 0.02968638 -0.00000311 0.02968327 ) +NW:(dia,par,dia+par)(3,1,4)=( 0.01714288 -0.00000180 0.01714108 ) +NW:(dia,par,dia+par)(3,2,4)=( 0.02968638 -0.00000311 0.02968327 ) +NW:(dia,par,dia+par)(3,3,4)=( -0.05503946 0.00000153 -0.05503792 ) + Atom: 1 C + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) 2.5456 A(MHz) 341.5949 + 2.0265 0.0000 0.0000 271.9308 0.0000 -0.0064 + 0.0000 2.0265 0.0000 0.0000 271.9308 0.0000 + 0.0000 0.0000 3.5839 -0.0064 0.0000 480.9232 + + PSO-Spin-Orbit terms: + isotropic A(au) -0.0008 A(MHz) -0.1113 + -0.0012 0.0000 0.0000 -0.1593 0.0000 0.0000 + 0.0000 -0.0012 0.0000 0.0000 -0.1593 0.0000 + 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0153 + + Total hyperfine coupling tensor: + isotropic A(au) 2.5448 A(MHz) 341.4836 + 2.0253 0.0000 0.0000 271.7716 0.0000 -0.0064 + 0.0000 2.0253 0.0000 0.0000 271.7715 0.0000 + 0.0000 0.0000 3.5838 -0.0064 0.0000 480.9079 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 1.5585 1.0000 0.0000 209.1364 134.1904 0.0001 + + Principal Components and Axis System + 1 2 3 1 2 3 + 2.0253 2.0253 3.5838 271.7715 271.7716 480.9079 + +1 0.0000 1.0000 0.0000 +2 1.0000 0.0000 0.0000 +3 0.0000 0.0000 1.0000 + + + + Atom: 2 H + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0533 A(MHz) -28.4377 + 0.0121 0.0000 -0.0343 6.4739 0.0000 -18.2834 + 0.0000 -0.1170 0.0000 0.0000 -62.4210 0.0000 + -0.0343 0.0000 -0.0550 -18.2834 0.0000 -29.3660 + + PSO-Spin-Orbit terms: + isotropic A(au) 0.0000 A(MHz) 0.0131 + 0.0000 0.0000 0.0000 0.0091 0.0000 0.0019 + 0.0000 0.0001 0.0000 0.0000 0.0295 0.0000 + 0.0000 0.0000 0.0000 0.0019 0.0000 0.0008 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0533 A(MHz) -28.4246 + 0.0122 0.0000 -0.0343 6.4830 0.0000 -18.2814 + 0.0000 -0.1169 0.0000 0.0000 -62.3915 0.0000 + -0.0343 0.0000 -0.0550 -18.2814 0.0000 -29.3652 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.1435 0.3378 0.5952 76.5528 180.2148 317.5817 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.1169 -0.0694 0.0265 -62.3915 -37.0435 14.1613 + +1 0.0000 0.3872 0.9220 +2 1.0000 0.0000 0.0000 +3 0.0000 0.9220 -0.3872 + + + + Atom: 3 H + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0533 A(MHz) -28.4472 + -0.0847 -0.0559 0.0171 -45.2071 -29.8449 9.1466 + -0.0559 -0.0202 -0.0297 -29.8449 -10.7680 -15.8392 + 0.0171 -0.0297 -0.0550 9.1466 -15.8392 -29.3664 + + PSO-Spin-Orbit terms: + isotropic A(au) 0.0000 A(MHz) 0.0131 + 0.0000 0.0000 0.0000 0.0244 0.0088 -0.0010 + 0.0000 0.0000 0.0000 0.0088 0.0142 0.0017 + 0.0000 0.0000 0.0000 -0.0010 0.0017 0.0008 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0533 A(MHz) -28.4340 + -0.0847 -0.0559 0.0171 -45.1827 -29.8360 9.1457 + -0.0559 -0.0202 -0.0297 -29.8360 -10.7538 -15.8376 + 0.0171 -0.0297 -0.0550 9.1457 -15.8376 -29.3656 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.1435 0.3375 0.5955 76.5762 180.0929 317.7130 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.1170 -0.0694 0.0265 -62.4143 -37.0498 14.1619 + +1 0.8659 -0.1938 -0.4611 +2 0.5001 0.3354 0.7984 +3 0.0000 0.9219 -0.3874 + + + + Atom: 4 H + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0533 A(MHz) -28.4472 + -0.0847 0.0559 0.0171 -45.2071 29.8449 9.1466 + 0.0559 -0.0202 0.0297 29.8449 -10.7680 15.8392 + 0.0171 0.0297 -0.0550 9.1466 15.8392 -29.3664 + + PSO-Spin-Orbit terms: + isotropic A(au) 0.0000 A(MHz) 0.0131 + 0.0000 0.0000 0.0000 0.0244 -0.0088 -0.0010 + 0.0000 0.0000 0.0000 -0.0088 0.0142 -0.0017 + 0.0000 0.0000 0.0000 -0.0010 -0.0017 0.0008 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0533 A(MHz) -28.4340 + -0.0847 0.0559 0.0171 -45.1827 29.8360 9.1457 + 0.0559 -0.0202 0.0297 29.8360 -10.7538 15.8376 + 0.0171 0.0297 -0.0550 9.1457 15.8376 -29.3656 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.1435 0.3375 0.5955 76.5762 180.0929 317.7130 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.1170 -0.0694 0.0265 -62.4143 -37.0498 14.1619 + +1 0.8659 -0.1938 0.4611 +2 -0.5001 -0.3354 0.7984 +3 0.0000 0.9219 0.3874 + + + + + Scalar ZORA NMR Shielding + ------------------------- + + switch_skip_cphf= F + switch_nmrcs_analysis= F + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + +(j,k)( 1)=( 0.00000000, -0.20000000) +(j,k)( 2)=( 0.00000000, -0.20000000) +(j,k)( 3)=( 0.00000000, -0.20000000) +(j,k)( 4)=( 0.00000000, -0.20000000) +(j,k)( 5)=( 0.00000000, -0.20000000) +(j,k)( 6)=( 0.00000000, -0.20000000) +(j,k)( 7)=( 0.00000000, -0.20000000) +(j,k)( 8)=( 0.00000000, -0.20000000) +(j,k)( 9)=( 0.00000000, -0.20000000) +(j,k)( 10)=( 0.00000000, -0.20000000) +(j,k)( 11)=( 0.00000000, -0.20000000) +(j,k)( 12)=( 0.00000000, -0.20000000) + nat_slc= 4 +atomnr( 1)= 1 +atomnr( 2)= 2 +atomnr( 3)= 3 +atomnr( 4)= 4 + + Read ZORA NMR data from ./ch3radical_unrot.zora_nmrcs + + NWChem CPHF Module + ------------------ + + + scftype = UHF + nalpha = 5 + nbeta = 4 + variables = 157 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + #quartets = 9.316D+03 #integrals = 2.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6892 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 1.307845300556261E-006 + + +Iterative solution of linear equations + No. of variables 157 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 21.4 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 4.00D-01 22.0 + 2 6 9.37D-03 22.7 + 3 9 5.48D-04 23.4 + 4 12 1.36D-05 24.1 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./ch3radical_unrot.shieldcphf + + Calc. par tensor-> zora + Atom: 1 C + Diamagnetic + 257.3391 0.0000 0.0000 + 0.0000 257.3407 0.0000 + 0.0000 0.0000 246.9244 + + Paramagnetic + -226.5981 0.0000 -0.0186 + 0.0000 -226.5690 0.0000 + -0.0186 0.0000 -57.2958 + + Total Shielding Tensor + 30.7410 0.0000 -0.0186 + 0.0000 30.7717 0.0000 + -0.0186 0.0000 189.6286 + + isotropic = 83.7138 + anisotropy = 158.8723 + + Principal Components and Axis System + 1 2 3 + 189.6286 30.7717 30.7410 + + 1 -0.0001 0.0000 1.0000 + 2 0.0000 1.0000 0.0000 + 3 1.0000 0.0000 0.0001 + + + + Atom: 2 H + Diamagnetic + 37.9809 0.0000 -3.4443 + 0.0000 26.4361 0.0000 + -3.4443 0.0000 26.9091 + + Paramagnetic + -11.6314 0.0000 2.7353 + 0.0000 1.8538 0.0000 + 2.7353 0.0000 3.0285 + + Total Shielding Tensor + 26.3495 0.0000 -0.7090 + 0.0000 28.2899 0.0000 + -0.7090 0.0000 29.9376 + + isotropic = 28.1923 + anisotropy = 2.8205 + + Principal Components and Axis System + 1 2 3 + 30.0726 28.2899 26.2145 + + 1 -0.1871 0.0000 0.9823 + 2 0.0000 1.0000 0.0000 + 3 0.9823 0.0000 0.1871 + + + + Atom: 3 H + Diamagnetic + 29.3297 -5.0008 1.7231 + -5.0008 35.1016 -2.9839 + 1.7231 -2.9839 26.9150 + + Paramagnetic + -1.5223 5.8415 -1.3690 + 5.8415 -8.2630 2.3708 + -1.3690 2.3708 3.0269 + + Total Shielding Tensor + 27.8074 0.8407 0.3541 + 0.8407 26.8386 -0.6131 + 0.3541 -0.6131 29.9419 + + isotropic = 28.1960 + anisotropy = 2.8209 + + Principal Components and Axis System + 1 2 3 + 30.0766 28.2932 26.2181 + + 1 0.0934 0.8658 -0.4916 + 2 -0.1618 0.5003 0.8506 + 3 0.9824 0.0001 0.1868 + + + + Atom: 4 H + Diamagnetic + 29.3297 5.0008 1.7231 + 5.0008 35.1016 2.9839 + 1.7231 2.9839 26.9150 + + Paramagnetic + -1.5223 -5.8415 -1.3690 + -5.8415 -8.2630 -2.3708 + -1.3690 -2.3708 3.0269 + + Total Shielding Tensor + 27.8074 -0.8407 0.3541 + -0.8407 26.8386 0.6131 + 0.3541 0.6131 29.9419 + + isotropic = 28.1960 + anisotropy = 2.8209 + + Principal Components and Axis System + 1 2 3 + 30.0766 28.2932 26.2181 + + 1 0.0934 0.8658 0.4916 + 2 0.1618 -0.5003 0.8506 + 3 0.9824 0.0001 -0.1868 + + + + + ZORA g-Shift + ------------ + + + g-Shift Tensor (in ppm) + ----------------------- + + + Read ZORA NMR data from ./ch3radical_unrot.zora_nmrgshift + + + Read ZORA NMR data from ./ch3radical_unrot.zora_nmrgshift_AB + +nocc=( 5, 4) nclos=( 0, 0) nvirt=( 17, 18) scftyp=UHF) + coeffpol= 4.00000000000000 + NWChem CPHF Module + ------------------ + + + scftype = UHF + nalpha = 5 + nbeta = 4 + variables = 157 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + #quartets = 9.316D+03 #integrals = 2.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6892 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 1.307845304836290E-006 + + +Iterative solution of linear equations + No. of variables 157 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 26.1 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 4.00D-01 26.7 + 2 6 9.37D-03 27.4 + 3 9 5.48D-04 28.1 + 4 12 1.36D-05 28.8 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./ch3radical_unrot.zora_gshiftcphf + +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.850208 -0.000560 0.177164 -0.263935 -0.087331 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000001 0.000001 0.000000 -0.000029 -0.000028 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.850206 -0.000560 0.177161 -0.263977 -0.087376 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000001 0.000001 -0.000010 -0.000017 -0.000026 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.880676 -0.002514 0.213574 -0.343796 -0.132737 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.836742 -0.000632 0.010479 -0.881773 -0.871926 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000002 0.000001 -0.000019 -0.000034 -0.000052 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.836740 -0.000632 0.010477 -0.881601 -0.871756 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000001 0.000001 -0.000016 -0.000034 -0.000049 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.852725 -0.002844 0.220325 -0.353138 -0.135658 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.013466 0.000072 0.166685 0.617838 0.784595 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 0.000000 0.000019 0.000005 0.000023 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.013466 0.000072 0.166683 0.617624 0.784379 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 0.000000 0.000007 0.000017 0.000023 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.027951 0.000330 -0.006751 0.009342 0.002921 ) + Diamagnetic + -0.0135 0.0000 0.0000 + 0.0000 -0.0135 0.0000 + 0.0000 0.0000 -0.0280 + + Paramagnetic + 0.7846 0.0000 0.0000 + 0.0000 0.7844 0.0000 + 0.0000 0.0000 0.0029 + + Total g shift Tensor + 0.7711 0.0000 0.0000 + 0.0000 0.7709 0.0000 + 0.0000 0.0000 -0.0250 + + isotropic = 0.5057 + anisotropy = 0.3982 + + Principal Components and Axis System + 1 2 3 + 0.7711 0.7709 -0.0250 + + 1 1.0000 0.0000 0.0000 + 2 0.0000 1.0000 0.0000 + 3 0.0000 0.0000 1.0000 + + + + + Task times cpu: 22.4s wall: 24.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double precision sf 1(22,22), handle: -981 + array 1 => double precision sf 1(22,22), handle: -980 + array 2 => double precision dft_zora_Hyperfine: g_AtNr(1,4), handle: -926 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1914 1910 3.07e+05 7125 8.06e+04 491 0 0 +number of processes/call 1.05e+00 1.79e+00 1.34e+00 1.94e+00 0.00e+00 +bytes total: 3.37e+07 4.63e+06 2.07e+07 2.56e+05 0.00e+00 0.00e+00 +bytes remote: 1.99e+07 1.89e+06 1.44e+07 -7.66e+04 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 158192 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 64 67 + current total bytes 0 0 + maximum total bytes 2683024 22519272 + maximum total K-bytes 2684 22520 + maximum total M-bytes 3 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, + J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, + M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, + M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, + R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, + L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, + G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 24.7s wall: 28.8s