From cd4a3bbf8c4a3410fb66a5ddbd1d2f1d3fa78754 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Mon, 7 Nov 2011 23:32:59 +0000 Subject: [PATCH] new test --- .../ch3f_zora_shielding.nw | 40 + .../ch3f_zora_shielding.out | 1073 +++++++++++++++++ 2 files changed, 1113 insertions(+) create mode 100644 QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw create mode 100644 QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.out diff --git a/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw b/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw new file mode 100644 index 0000000000..5eb6589d42 --- /dev/null +++ b/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw @@ -0,0 +1,40 @@ +echo + +start ch3f_zora_shielding + +title "ch3f_zora_shielding" + +geometry noautoz units angstrom nocenter +symmetry c1 + c +1.00000000 +2.00000000 +3.00000000 + f +1.00000000 +2.00000000 +4.38300000 + h +2.02800000 +2.00000000 +2.65000000 + h +0.48600000 +2.89000000 +2.65000000 + h +0.48600000 +1.11000000 +2.65000000 +end + +basis +"*" library 6-311G* +end + +charge 0 + +property + shielding +end + +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +end + +dft +grid xfine +direct +xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 +cam 0.33 cam_alpha 0.19 cam_beta 0.46 +convergence energy 1e-8 diis 80 ncyds 80 damp 0 +end + +task dft property diff --git a/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.out b/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.out new file mode 100644 index 0000000000..54410a4932 --- /dev/null +++ b/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.out @@ -0,0 +1,1073 @@ + argument 1 = ch3f_zora_shielding.nw + + + +============================== echo of input deck ============================== +echo + +start ch3f_zora_shielding + +title "ch3f_zora_shielding" + +geometry noautoz units angstrom nocenter +symmetry c1 + c +1.00000000 +2.00000000 +3.00000000 + f +1.00000000 +2.00000000 +4.38300000 + h +2.02800000 +2.00000000 +2.65000000 + h +0.48600000 +2.89000000 +2.65000000 + h +0.48600000 +1.11000000 +2.65000000 +end + +basis +"*" library 6-311G* +end + +charge 0 + +property + shielding +end + +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +end + +dft +grid xfine +direct +xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 +cam 0.33 cam_alpha 0.19 cam_beta 0.46 +convergence energy 1e-8 diis 80 ncyds 80 damp 0 +end + +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + 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 = Mon Nov 7 15:30:56 2011 + + compiled = Mon_Nov_07_15:23:24_2011 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = ch3f_zora_shielding.nw + prefix = ch3f_zora_shielding. + data base = ./ch3f_zora_shielding.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 + ------------------- + + + ch3f_zora_shielding + ------------------- + ncenter= 5 + + 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 1.00000000 2.00000000 3.00000000 + 2 f 9.0000 1.00000000 2.00000000 4.38300000 + 3 h 1.0000 2.02800000 2.00000000 2.65000000 + 4 h 1.0000 0.48600000 2.89000000 2.65000000 + 5 h 1.0000 0.48600000 1.11000000 2.65000000 + + Atomic Mass + ----------- + + c 12.000000 + f 18.998400 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 37.4174025949 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 34.0150677944 68.0301355889 123.5824104752 + + + XYZ format geometry + ------------------- + 5 + geometry + c 1.00000000 2.00000000 3.00000000 + f 1.00000000 2.00000000 4.38300000 + h 2.02800000 2.00000000 2.65000000 + h 0.48600000 2.89000000 2.65000000 + h 0.48600000 1.11000000 2.65000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 f | 1 c | 2.61349 | 1.38300 + 3 h | 1 c | 2.05214 | 1.08595 + 4 h | 1 c | 2.05172 | 1.08572 + 5 h | 1 c | 2.05172 | 1.08572 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 f | 1 c | 3 h | 108.80 + 2 f | 1 c | 4 h | 108.81 + 2 f | 1 c | 5 h | 108.81 + 3 h | 1 c | 4 h | 110.14 + 3 h | 1 c | 5 h | 110.14 + 4 h | 1 c | 5 h | 110.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + 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 Property Module + ---------------------- + + + ch3f_zora_shielding + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + ch3f_zora_shielding + + + 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 + + 8 D 6.26000000E-01 1.000000 + + f (Fluorine) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.14271000E+04 0.001801 + 1 S 1.72235000E+03 0.013742 + 1 S 3.95746000E+02 0.068133 + 1 S 1.15139000E+02 0.233325 + 1 S 3.36026000E+01 0.589086 + 1 S 4.91901000E+00 0.299505 + + 2 S 5.54441000E+01 0.114536 + 2 S 1.26323000E+01 0.920512 + 2 S 3.71756000E+00 -0.003378 + + 3 P 5.54441000E+01 0.035461 + 3 P 1.26323000E+01 0.237451 + 3 P 3.71756000E+00 0.820458 + + 4 S 1.16545000E+00 1.000000 + + 5 P 1.16545000E+00 1.000000 + + 6 S 3.21892000E-01 1.000000 + + 7 P 3.21892000E-01 1.000000 + + 8 D 1.75000000E+00 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* 8 19 4s3p1d + f 6-311G* 8 19 4s3p1d + h 6-311G* 3 3 3s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 47 + number of shells: 25 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + VWN V Correlation Functional 0.190 local + Lee-Yang-Parr Correlation Functional 0.810 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 100 7.0 1454 + f 0.50 100 7.0 1454 + h 0.35 100 8.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 80 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 80 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + + Read atomic ZORA corrections from ./ch3f_zora_shielding.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + + Non-variational initial energy + ------------------------------ + + Total energy = -139.229769 + 1-e energy = -264.952728 + 2-e energy = 88.305556 + HOMO = -0.444074 + LUMO = 0.111438 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./ch3f_zora_shielding.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 132523 + + Warning: integrated density 0.179999969798E+02 + deviates from requested relative accuracy 0.10E-06 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.28 12279667 + Stack Space remaining (MW): 13.11 13106807 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -139.8395990587 -1.77D+02 9.68D-03 1.05D+00 0.9 + d= 0,ls=0.0,diis 2 -139.8553152653 -1.57D-02 6.14D-03 3.74D-01 1.8 + d= 0,ls=0.0,diis 3 -139.8764215467 -2.11D-02 1.99D-03 1.17D-01 2.6 + d= 0,ls=0.0,diis 4 -139.8840279013 -7.61D-03 2.97D-04 9.08D-04 3.4 + d= 0,ls=0.0,diis 5 -139.8841089982 -8.11D-05 6.82D-05 5.00D-05 4.2 + d= 0,ls=0.0,diis 6 -139.8841136723 -4.67D-06 1.07D-05 2.59D-07 5.1 + d= 0,ls=0.0,diis 7 -139.8841137172 -4.50D-08 1.87D-06 9.91D-09 5.9 + d= 0,ls=0.0,diis 8 -139.8841137184 -1.15D-09 3.47D-07 8.93D-11 6.7 + + Commencing ZORA Property Calculations + ------------------------------------- + +dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 251.59397155, 251.59397155) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( 0.00016408, 0.00016408) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 251.59300675, 251.59300675) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -0.00009568, -0.00009568) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 263.66016143, 263.66016143) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -6.00058335, -6.00058335, -7.09670866, -7.09670866) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( 0.00000000, 0.00000000, 0.00000001, 0.00000001) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.00048187, -0.00048187, 3.30973207, 3.30973207) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.00000000, 0.00000000, -0.00146877, -0.00146877) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -5.99775253, -5.99775253, -7.08012643, -7.08012643) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.00000000, 0.00000000, 6.61059299, 6.61059299) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.00026714, -0.00026714, 0.02299719, 0.02299719) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.00000000, 0.00000000, -0.00000001, -0.00000001) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -6.01983911, -6.01983911, 1.99081867, 1.99081867) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 462.61427352, 462.61427352) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( 0.00073176, 0.00073176) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 462.61434833, 462.61434833) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -0.00000001, -0.00000001) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -0.00006148, -0.00006148) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 490.97468070, 490.97468070) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( -4.81796365, -4.81796365, 17.66526302, 17.66526302) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( 0.00000000, 0.00000000, 0.00000002, 0.00000002) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 0.00027359, 0.00027359, -4.25845987, -4.25845987) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( 0.00000000, 0.00000000, -0.00191127, -0.00191127) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( -4.81771198, -4.81771198, 17.67309927, 17.67309927) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.00000000, 0.00000000, -8.52098380, -8.52098380) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.00051187, 0.00051187, 0.00045283, 0.00045283) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( -0.00000001, -0.00000001, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 1.88594153, 1.88594153, 0.26781791, 0.26781791) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 36.64577474, 36.64577474) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( -8.47409502, -8.47409502) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 16.77487884, 16.77487884) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( -8.00232742, -8.00232742) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 22.53594940, 22.53594940) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( -0.51230847, -0.51230847, -1.39831062, -1.39831062) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( 2.13929182, 2.13929182, 0.60443826, 0.60443826) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( 0.00000000, 0.00000000, -1.48803807, -1.48803807) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 6.29864722, 6.29864722, -0.65515171, -0.65515171) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.00000000, 0.00000000, 1.20962421, 1.20962421) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( 2.16686740, 2.16686740, -1.65650646, -1.65650646) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 5.90822032, 5.90822032, 0.87208793, 0.87208793) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 4, 1)=( 21.75019695, 21.75019695) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 4, 1)=( -8.60700087, -8.60700087) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 4, 1)=( 4.23924516, 4.23924516) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 4, 1)=( -8.60708370, -8.60708370) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 4, 1)=( 31.68224754, 31.68224754) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 4, 1)=( -7.34033838, -7.34033838) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 4, 1)=( 4.00341488, 4.00341488) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 4, 1)=( -6.93199669, -6.93199669) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 4, 1)=( 22.54262683, 22.54262683) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 4, 1)=( 4.59467059, 4.59467059, -0.11125932, -0.11125932) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 4, 1)=( 2.94951748, 2.94951748, -0.64244077, -0.64244077) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 4, 1)=( -1.07058992, -1.07058992, 0.60377521, 0.60377521) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 4, 1)=( 2.94998843, 2.94998843, 0.74316054, 0.74316054) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 4, 1)=( 1.19179812, 1.19179812, -1.76893865, -1.76893865) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 4, 1)=( 1.85358327, 1.85358327, 1.20853347, 1.20853347) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 4, 1)=( -1.08404659, -1.08404659, 0.83218428, 0.83218428) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 4, 1)=( 1.87663179, 1.87663179, -1.44019825, -1.44019825) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 4, 1)=( 5.90765774, 5.90765774, 0.98222778, 0.98222778) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 5, 1)=( 21.75019695, 21.75019695) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 5, 1)=( 8.60700087, 8.60700087) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 5, 1)=( 4.23924516, 4.23924516) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 5, 1)=( 8.60708369, 8.60708369) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 5, 1)=( 31.68224754, 31.68224754) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 5, 1)=( 7.34033838, 7.34033838) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 5, 1)=( 4.00341488, 4.00341488) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 5, 1)=( 6.93199669, 6.93199669) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 5, 1)=( 22.54262683, 22.54262683) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 5, 1)=( 4.59467059, 4.59467059, -2.68633122, -2.68633122) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 5, 1)=( -2.94951748, -2.94951748, 0.64244077, 0.64244077) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 5, 1)=( -1.07058992, -1.07058992, 0.60558274, 0.60558274) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 5, 1)=( -2.94998843, -2.94998843, 0.74315955, 0.74315955) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 5, 1)=( 1.19179812, 1.19179812, -1.76893865, -1.76893865) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 5, 1)=( -1.85358327, -1.85358327, 1.20852830, 1.20852830) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 5, 1)=( -1.08404659, -1.08404659, 0.83332756, 0.83332756) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 5, 1)=( -1.87663179, -1.87663179, 1.44019825, 1.44019825) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 5, 1)=( 5.90765774, 5.90765774, -0.63509730, -0.63509730) ppm + + Wrote ZORA NMR data to ./ch3f_zora_shielding.zora_nmrcs + +(nogshift,skip_gshiftAOev,done_Fji)=( 1, F, T) + + + Total DFT energy = -139.884113718373 + One electron energy = -266.873998732440 + Coulomb energy = 106.567612651223 + Exchange-Corr. energy = -16.995130232062 + Nuclear repulsion energy = 37.417402594906 + + Scaling correction = 0.058379649441 + + Numeric. integr. density = 17.999999993984 + + Total iterative time = 46.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.473432D+01 + MO Center= 1.0D+00, 2.0D+00, 4.4D+00, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.552294 2 F s 21 0.464983 2 F s + + Vector 2 Occ=2.000000D+00 E=-1.031864D+01 + MO Center= 1.0D+00, 2.0D+00, 3.0D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.565555 1 C s 2 0.457729 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.262973D+00 + MO Center= 1.0D+00, 2.0D+00, 4.2D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.589602 2 F s 29 0.438209 2 F s + 21 -0.195867 2 F s + + Vector 4 Occ=2.000000D+00 E=-7.809072D-01 + MO Center= 1.0D+00, 2.0D+00, 3.1D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.451910 1 C s 10 0.271685 1 C s + 29 -0.205898 2 F s 25 -0.195210 2 F s + 2 -0.160458 1 C s + + Vector 5 Occ=2.000000D+00 E=-5.524704D-01 + MO Center= 1.1D+00, 2.0D+00, 3.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.269118 1 C px 26 0.265893 2 F px + 30 0.229522 2 F px 22 0.186483 2 F px + 11 0.181754 1 C px 3 0.170270 1 C px + + Vector 6 Occ=2.000000D+00 E=-5.524652D-01 + MO Center= 8.8D-01, 2.0D+00, 3.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.269136 1 C py 27 0.265917 2 F py + 31 0.229547 2 F py 23 0.186500 2 F py + 12 0.181749 1 C py 4 0.170291 1 C py + + Vector 7 Occ=2.000000D+00 E=-5.508452D-01 + MO Center= 1.0D+00, 2.0D+00, 3.9D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.355373 2 F pz 32 0.295070 2 F pz + 9 -0.256970 1 C pz 24 0.252313 2 F pz + 29 0.173212 2 F s 5 -0.155256 1 C pz + + Vector 8 Occ=2.000000D+00 E=-4.086983D-01 + MO Center= 1.1D+00, 2.0D+00, 3.7D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.378799 2 F px 26 0.362310 2 F px + 22 0.261875 2 F px 7 -0.200132 1 C px + 40 -0.199744 3 H s + + Vector 9 Occ=2.000000D+00 E=-4.086941D-01 + MO Center= 8.7D-01, 2.0D+00, 3.7D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.378796 2 F py 27 0.362304 2 F py + 23 0.261871 2 F py 8 -0.200150 1 C py + 43 -0.172974 4 H s 46 0.172974 5 H s + + Vector 10 Occ=0.000000D+00 E= 9.085316D-02 + MO Center= 1.0D+00, 2.0D+00, 2.5D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.073450 1 C s 41 -0.971173 3 H s + 44 -0.970964 4 H s 47 -0.970964 5 H s + 13 -0.380056 1 C pz 6 0.162156 1 C s + + Vector 11 Occ=0.000000D+00 E= 1.515615D-01 + MO Center= 1.7D+00, 2.0D+00, 2.5D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.059374 3 H s 11 -1.092308 1 C px + 44 -1.030222 4 H s 47 -1.030214 5 H s + 7 -0.214428 1 C px 3 -0.169365 1 C px + + Vector 12 Occ=0.000000D+00 E= 1.515836D-01 + MO Center= 2.5D-01, 2.0D+00, 2.5D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -1.784191 4 H s 47 1.784195 5 H s + 12 1.092282 1 C py 8 0.214397 1 C py + 4 0.169353 1 C py + + Vector 13 Occ=0.000000D+00 E= 1.565244D-01 + MO Center= 1.0D+00, 2.0D+00, 3.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.168792 1 C pz 29 -0.855916 2 F s + 10 0.544231 1 C s 32 0.465998 2 F pz + 9 0.228310 1 C pz 28 0.193991 2 F pz + 25 -0.183943 2 F s 5 0.159268 1 C pz + 6 0.152785 1 C s 24 0.152029 2 F pz + + Vector 14 Occ=0.000000D+00 E= 3.586990D-01 + MO Center= 1.2D+00, 2.0D+00, 3.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.622023 1 C py 43 -1.115265 4 H s + 46 1.115265 5 H s 31 -0.280333 2 F py + + Vector 15 Occ=0.000000D+00 E= 3.587371D-01 + MO Center= 7.6D-01, 2.0D+00, 3.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.622182 1 C px 40 -1.288255 3 H s + 43 0.643721 4 H s 46 0.643721 5 H s + 30 -0.280366 2 F px + + Vector 16 Occ=0.000000D+00 E= 4.877819D-01 + MO Center= 1.0D+00, 2.0D+00, 3.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.145693 1 C pz 9 -0.730068 1 C pz + 6 -0.580836 1 C s 40 0.468574 3 H s + 43 0.468943 4 H s 46 0.468943 5 H s + 29 -0.349730 2 F s 5 -0.266171 1 C pz + 28 -0.238008 2 F pz 32 -0.176527 2 F pz + + Vector 17 Occ=0.000000D+00 E= 5.388099D-01 + MO Center= 1.0D+00, 2.0D+00, 2.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.642204 1 C s 40 -1.130407 3 H s + 43 -1.131018 4 H s 46 -1.131018 5 H s + 29 -0.521346 2 F s 9 -0.498987 1 C pz + 13 0.329869 1 C pz 41 0.280237 3 H s + 44 0.277932 4 H s 47 0.277932 5 H s + + Vector 18 Occ=0.000000D+00 E= 6.181046D-01 + MO Center= 1.2D+00, 2.0D+00, 2.8D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.883376 1 C px 41 -1.862195 3 H s + 7 -1.053135 1 C px 44 0.931229 4 H s + 47 0.931223 5 H s 40 0.516709 3 H s + 3 -0.275959 1 C px 43 -0.259731 4 H s + 46 -0.259730 5 H s + + Vector 19 Occ=0.000000D+00 E= 6.181457D-01 + MO Center= 7.6D-01, 2.0D+00, 2.8D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.883103 1 C py 44 -1.613078 4 H s + 47 1.613081 5 H s 8 -1.053169 1 C py + 43 0.448559 4 H s 46 -0.448560 5 H s + 4 -0.275959 1 C py + + + center of mass + -------------- + x = 1.88972599 y = 3.77945198 z = 7.06981827 + + moments of inertia (a.u.) + ------------------ + 70.045742832072 0.000000000000 0.000000000000 + 0.000000000000 70.049255463773 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 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.000098 -17.007583 -17.007583 34.015068 + 1 0 1 0 0.000000 -34.015068 -34.015068 68.030136 + 1 0 0 1 -0.758665 -62.170538 -62.170538 123.582410 + + 2 2 0 0 -8.778104 -39.359014 -39.359014 69.939923 + 2 1 1 0 -0.000371 -64.279343 -64.279343 128.558315 + 2 1 0 1 -1.434106 -117.485499 -117.485499 233.536893 + 2 0 2 0 -8.778431 -135.776171 -135.776171 262.773911 + 2 0 1 1 -2.867337 -234.970561 -234.970561 467.073786 + 2 0 0 2 -19.587765 -452.541044 -452.541044 885.494323 + + + Scalar ZORA NMR Shielding + ------------------------- + + switch_skip_cphf= F + switch_nmrcs_analysis= F + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + +(j,k)( 1)=( 0.00000000, -1.00000000) +(j,k)( 2)=( 0.00000000, -1.00000000) +(j,k)( 3)=( 0.00000000, -1.00000000) +(j,k)( 4)=( 0.00000000, -1.00000000) +(j,k)( 5)=( 0.00000000, -1.00000000) +(j,k)( 6)=( 0.00000000, -1.00000000) +(j,k)( 7)=( 0.00000000, -1.00000000) +(j,k)( 8)=( 0.00000000, -1.00000000) +(j,k)( 9)=( 0.00000000, -1.00000000) +(j,k)( 10)=( 0.00000000, -1.00000000) +(j,k)( 11)=( 0.00000000, -1.00000000) +(j,k)( 12)=( 0.00000000, -1.00000000) + int_init: cando_txs set to always be F + nat_slc= 5 +In hnd_giaox_zora:: atomnr( 1)= 1 +In hnd_giaox_zora:: atomnr( 2)= 2 +In hnd_giaox_zora:: atomnr( 3)= 3 +In hnd_giaox_zora:: atomnr( 4)= 4 +In hnd_giaox_zora:: atomnr( 5)= 5 + + Read ZORA NMR data from ./ch3f_zora_shielding.zora_nmrcs + + Entering for xc, kfac= 1.00000000000000 + COMPUTE cphf shield data ... + NWChem CPHF Module + ------------------ + + + int_init: cando_txs set to always be F + scftype = RHF + nclosed = 9 + nopen = 0 + variables = 342 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + SCF residual: 2.256694257847751E-006 + + +Iterative solution of linear equations + No. of variables 342 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 52.9 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 1.17D+00 55.0 + 2 6 7.00D-02 57.2 + 3 9 5.73D-03 59.4 + 4 12 8.69D-04 61.6 + 5 15 1.06D-04 63.7 + 6 18 9.83D-06 65.9 + + Wrote ZORA CPHF data to ./ch3f_zora_shielding.zora_shieldcphf + + int_init: cando_txs set to always be F + Calc. par tensor-> zora +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,1)=( 245.593388 7.096709 -2.124123 -168.970952 -163.998367 81.595022 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,1)=( 0.000000 0.001469 -0.000967 -0.000812 -0.000310 -0.000310 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,1)=( -0.000340 -0.022997 0.053950 -0.048202 -0.017249 -0.017589 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,1)=( 0.000000 0.000000 0.000000 -0.000319 -0.000319 -0.000319 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,1)=( 245.595254 7.080126 -2.098559 -168.979077 -163.997510 81.597744 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,1)=( 0.000000 0.000000 0.000000 0.000105 0.000105 0.000105 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,1)=( -0.000340 -3.309732 19.277955 -15.981369 -0.013146 -0.013486 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,1)=( 0.000000 -6.610593 38.542947 -31.926843 0.005511 0.005511 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,1)=( 257.640322 -1.990819 101.416249 -172.045016 -72.619586 185.020736 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,2)=( 457.796310 -17.665263 189.168532 -135.590932 35.912337 493.708647 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,2)=( 0.000000 0.001911 -0.010349 0.009806 0.001368 0.001368 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,2)=( 0.000728 -0.000453 -0.048015 -0.000536 -0.049004 -0.048276 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,2)=( 0.000000 0.000000 0.000000 0.001163 0.001163 0.001163 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,2)=( 457.796636 -17.673099 189.147648 -135.600123 35.874426 493.671063 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,2)=( 0.000000 0.000000 0.000000 0.000461 0.000461 0.000461 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,2)=( 0.000728 4.258460 4.208378 -8.471568 -0.004730 -0.004002 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,2)=( 0.000000 8.520984 8.437784 -16.951286 0.007482 0.007482 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,2)=( 492.860622 -0.267818 -37.327415 -38.194598 -75.789831 417.070792 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,3)=( 36.133466 1.398311 4.755842 -14.490027 -8.335874 27.797592 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,3)=( 0.000000 1.488038 16.002598 -17.494648 -0.004012 -0.004012 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,3)=( -6.085132 1.656506 15.358291 -11.760637 5.254161 -0.830971 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,3)=( 0.000000 0.000000 0.000000 -0.000018 -0.000018 -0.000018 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,3)=( 23.073526 0.655152 -4.464710 5.882841 2.073283 25.146809 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,3)=( 0.000000 0.000000 0.000000 0.000016 0.000016 0.000016 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,3)=( -6.085132 -0.604438 -2.347959 4.582886 1.630488 -4.454643 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,3)=( 0.000000 -1.209624 -2.791616 3.999278 -0.001962 -0.001962 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,3)=( 28.444170 -0.872088 -5.178281 8.800996 2.750627 31.194797 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,4)=( 26.344868 0.111259 -10.013483 9.373346 -0.528878 25.815990 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,4)=( -5.657289 -0.743161 -8.532742 13.787598 4.511696 -1.145593 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,4)=( 3.044012 -0.832184 -7.682943 5.886019 -2.629108 0.414903 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,4)=( -5.657289 0.642441 6.401073 -2.535496 4.508018 -1.149271 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,4)=( 32.874046 1.768939 8.456489 -15.962756 -5.737328 27.136717 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,4)=( -5.271060 1.440198 13.301854 -10.189516 4.552536 -0.718524 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,4)=( 3.044012 -0.603775 -1.004304 0.790312 -0.817766 2.226245 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,4)=( -5.271060 -1.208533 -3.473232 6.094397 1.412632 -3.858428 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,4)=( 28.450285 -0.982228 -6.486990 10.218162 2.748945 31.199229 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,5)=( 26.344868 2.686331 17.705430 -20.927600 -0.535839 25.809029 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,5)=( 5.657289 -0.743160 -7.475039 3.710502 -4.507697 1.149593 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,5)=( 3.044012 -0.833328 -7.683735 5.887889 -2.629174 0.414837 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,5)=( 5.657289 -0.642441 -6.401073 2.535490 -4.508024 1.149266 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,5)=( 32.874046 1.768939 8.456489 -15.962771 -5.737343 27.136703 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,5)=( 5.271060 -1.440198 -13.301854 10.189495 -4.552557 0.718503 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,5)=( 3.044012 -0.605583 0.254247 -0.465654 -0.816990 2.227022 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,5)=( 5.271060 -1.208528 0.065352 -0.272013 -1.415189 3.855871 ) +NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,5)=( 28.450285 0.635097 13.057637 -10.935354 2.757380 31.207665 ) + Atom: 1 C + Diamagnetic + 245.5934 0.0000 -0.0003 + 0.0000 245.5953 0.0000 + -0.0003 0.0000 257.6403 + + Paramagnetic + -163.9984 -0.0003 -0.0152 + -0.0003 -163.9975 0.0028 + -0.0152 0.0028 -72.6196 + + Total Shielding Tensor + 81.5950 -0.0003 -0.0155 + -0.0003 81.5977 0.0028 + -0.0155 0.0028 185.0207 + + isotropic = 116.0712 + anisotropy = 103.4244 + + Principal Components and Axis System + 1 2 3 + 185.0207 81.5978 81.5950 + + 1 -0.0002 -0.1131 0.9936 + 2 0.0000 0.9936 0.1131 + 3 1.0000 0.0000 0.0001 + + + + Atom: 2 F + Diamagnetic + 457.7963 0.0000 0.0007 + 0.0000 457.7966 0.0000 + 0.0007 0.0000 492.8606 + + Paramagnetic + 35.9123 0.0013 -0.0269 + 0.0013 35.8744 0.0040 + -0.0269 0.0040 -75.7898 + + Total Shielding Tensor + 493.7086 0.0013 -0.0261 + 0.0013 493.6711 0.0040 + -0.0261 0.0040 417.0708 + + isotropic = 468.1502 + anisotropy = 38.3378 + + Principal Components and Axis System + 1 2 3 + 493.7087 493.6710 417.0708 + + 1 0.9994 -0.0336 0.0003 + 2 0.0336 0.9994 -0.0001 + 3 -0.0003 0.0001 1.0000 + + + + Atom: 3 H + Diamagnetic + 36.1335 0.0000 -6.0851 + 0.0000 23.0735 0.0000 + -6.0851 0.0000 28.4442 + + Paramagnetic + -8.3359 -0.0020 3.4423 + -0.0020 2.0733 -0.0010 + 3.4423 -0.0010 2.7506 + + Total Shielding Tensor + 27.7976 -0.0020 -2.6428 + -0.0020 25.1468 -0.0010 + -2.6428 -0.0010 31.1948 + + isotropic = 28.0464 + anisotropy = 6.8871 + + Principal Components and Axis System + 1 2 3 + 32.6378 26.3546 25.1468 + + 1 -0.4792 0.8777 0.0016 + 2 0.0000 -0.0019 1.0000 + 3 0.8777 0.4792 0.0009 + + + + Atom: 4 H + Diamagnetic + 26.3449 -5.6573 3.0440 + -5.6573 32.8740 -5.2711 + 3.0440 -5.2711 28.4503 + + Paramagnetic + -0.5289 4.5099 -1.7234 + 4.5099 -5.7373 2.9826 + -1.7234 2.9826 2.7489 + + Total Shielding Tensor + 25.8160 -1.1474 1.3206 + -1.1474 27.1367 -2.2885 + 1.3206 -2.2885 31.1992 + + isotropic = 28.0506 + anisotropy = 6.8860 + + Principal Components and Axis System + 1 2 3 + 32.6413 26.3582 25.1525 + + 1 0.2396 -0.4402 0.8653 + 2 -0.4149 0.7594 0.5012 + 3 0.8778 0.4791 0.0007 + + + + Atom: 5 H + Diamagnetic + 26.3449 5.6573 3.0440 + 5.6573 32.8740 5.2711 + 3.0440 5.2711 28.4503 + + Paramagnetic + -0.5358 -4.5079 -1.7231 + -4.5079 -5.7373 -2.9839 + -1.7231 -2.9839 2.7574 + + Total Shielding Tensor + 25.8090 1.1494 1.3209 + 1.1494 27.1367 2.2872 + 1.3209 2.2872 31.2077 + + isotropic = 28.0511 + anisotropy = 6.8938 + + Principal Components and Axis System + 1 2 3 + 32.6470 26.3609 25.1455 + + 1 0.2393 0.4388 0.8661 + 2 0.4144 0.7606 -0.4998 + 3 0.8781 -0.4785 -0.0002 + + + + + Task times cpu: 64.2s wall: 65.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double precision sf 1(47,47), handle: -987 + array 1 => double precision dft_zora_scale: g_Ci(1,9), handle: -986 + array 2 => double precision DFT CPKS RHS(1,47,47), handle: -978 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 917 907 7.90e+05 4237 2.49e+05 88 0 0 +number of processes/call 1.13e+00 1.81e+00 1.16e+00 1.86e+00 0.00e+00 +bytes total: 1.09e+08 1.12e+07 5.19e+07 3.81e+05 0.00e+00 0.00e+00 +bytes remote: 6.42e+07 4.10e+06 3.63e+07 -1.47e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2384168 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 60 48 + current total bytes 0 0 + maximum total bytes 7277736 22511808 + maximum total K-bytes 7278 22512 + maximum total M-bytes 8 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. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + J. Nieplocha, V. Tipparaju, M. Krishnan, 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, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 64.2s wall: 66.0s