diff --git a/QA/tests/ch3f_unrot/ch3f_unrot.out b/QA/tests/ch3f_unrot/ch3f_unrot.out index f2acdf7b2b..c29295ae05 100644 --- a/QA/tests/ch3f_unrot/ch3f_unrot.out +++ b/QA/tests/ch3f_unrot/ch3f_unrot.out @@ -1,5 +1,5 @@ argument 1 = ch3f_unrot.nw - + ============================== echo of input deck ============================== @@ -37,26 +37,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.1 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 6.1.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + 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 -------------- @@ -72,19 +72,21 @@ task dft property Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Jan 10 14:28:01 2012 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Tue Mar 12 10:13:00 2013 - compiled = Tue_Jan_10_11:40:32_2012 - source = /home/niri/nwchem/nwchem-6.1 - nwchem branch = 6.1 - input = ch3f_unrot.nw - prefix = ch3f_unrot. - data base = ./ch3f_unrot.db - status = startup - nproc = 4 - time left = -1s + compiled = Tue_Mar_12_10:08:44_2013 + source = /home/niri/nwchem/nwchem-dev + nwchem branch = Development + nwchem revision = 23633 + ga revision = 10143 + input = ch3f_unrot.nw + prefix = ch3f_unrot. + data base = ./ch3f_unrot.db + status = startup + nproc = 4 + time left = -1s @@ -101,17 +103,17 @@ task dft property Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ch3f ---- @@ -120,14 +122,14 @@ task dft property 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 @@ -135,14 +137,14 @@ task dft property 3 h 1.0000 1.02800000 0.00000000 -0.35000000 4 h 1.0000 -0.51400000 0.89000000 -0.35000000 5 h 1.0000 -0.51400000 -0.89000000 -0.35000000 - + Atomic Mass ----------- - + c 12.000000 f 18.998400 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 37.4174025949 @@ -151,8 +153,8 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 21.5372070918 - - + + XYZ format geometry ------------------- 5 @@ -162,7 +164,7 @@ task dft property h 1.02800000 0.00000000 -0.35000000 h -0.51400000 0.89000000 -0.35000000 h -0.51400000 -0.89000000 -0.35000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -196,7 +198,7 @@ task dft property library name resolved from: environment - library file name is: + library file name is: @@ -209,20 +211,20 @@ task dft property NWChem Property Module ---------------------- - - + + ch3f - + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - + + ch3f - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- c (Carbon) @@ -235,23 +237,23 @@ task dft property 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 - + f (Fluorine) ------------ Exponent Coefficients @@ -262,23 +264,23 @@ task dft property 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 - + h (Hydrogen) ------------ Exponent Coefficients @@ -286,11 +288,11 @@ task dft property 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) @@ -303,7 +305,9 @@ task dft property Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -321,7 +325,7 @@ task dft property 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 @@ -330,7 +334,7 @@ task dft property Becke 1988 Exchange Functional 0.720 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 @@ -344,7 +348,7 @@ task dft property Grid pruning is: on Number of quadrature shells: 320 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -359,7 +363,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -368,12 +372,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -382,7 +386,7 @@ task dft property 2-e energy = 88.305556 HOMO = -0.441631 LUMO = 0.112239 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 @@ -391,7 +395,7 @@ task dft property Integral file = ./ch3f_unrot.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 14276 + Max. records in memory = 3 Max. records in file = 6881 No. of bits per label = 8 No. of bits per value = 64 @@ -400,195 +404,196 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./ch3f_unrot.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 18 Max. recs in file = 76136 + Max. records in memory = 18 Max. recs in file = 36700 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.69 12687308 + Heap Space remaining (MW): 12.69 12687447 Stack Space remaining (MW): 13.11 13106861 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -139.7045943194 -1.77D+02 1.78D-02 5.05D-01 0.3 - d= 0,ls=0.0,diis 2 -139.6932279431 1.14D-02 1.02D-02 6.68D-01 0.4 - d= 0,ls=0.0,diis 3 -139.7494357181 -5.62D-02 1.59D-03 3.42D-02 0.5 - d= 0,ls=0.0,diis 4 -139.7513770184 -1.94D-03 6.05D-04 1.59D-03 0.6 - d= 0,ls=0.0,diis 5 -139.7515473668 -1.70D-04 1.23D-04 7.02D-05 0.8 - d= 0,ls=0.0,diis 6 -139.7515542074 -6.84D-06 5.16D-06 8.52D-08 0.9 - d= 0,ls=0.0,diis 7 -139.7515542167 -9.26D-09 3.75D-07 1.74D-10 1.0 + d= 0,ls=0.0,diis 1 -139.7045943194 -1.77D+02 1.78D-02 5.05D-01 0.5 + d= 0,ls=0.0,diis 2 -139.6932257402 1.14D-02 1.02D-02 6.68D-01 0.8 + d= 0,ls=0.0,diis 3 -139.7494356930 -5.62D-02 1.59D-03 3.42D-02 1.1 + d= 0,ls=0.0,diis 4 -139.7513769921 -1.94D-03 6.05D-04 1.59D-03 1.4 + d= 0,ls=0.0,diis 5 -139.7515473686 -1.70D-04 1.23D-04 7.02D-05 1.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -139.7515542074 -6.84D-06 5.14D-06 8.51D-08 2.0 + d= 0,ls=0.0,diis 7 -139.7515542166 -9.23D-09 3.96D-07 1.74D-10 2.3 - Total DFT energy = -139.751554216665 - One electron energy = -266.590801749215 - Coulomb energy = 106.458589474642 - Exchange-Corr. energy = -17.036744536998 + Total DFT energy = -139.751554216634 + One electron energy = -266.590801457602 + Coulomb energy = 106.458589150113 + Exchange-Corr. energy = -17.036744504051 Nuclear repulsion energy = 37.417402594906 - Numeric. integr. density = 18.000000078404 + Numeric. integr. density = 18.000000078347 + + Total iterative time = 2.2s - Total iterative time = 0.9s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-2.464176D+01 - MO Center= -2.8D-09, -3.3D-14, 1.4D+00, r^2= 1.2D-02 + + Vector 1 Occ=2.000000D+00 E=-2.464175D+01 + MO Center= -2.8D-09, -3.5D-14, 1.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471996 2 F s - + Vector 2 Occ=2.000000D+00 E=-1.024407D+01 - MO Center= -5.0D-08, 1.6D-14, 1.6D-04, r^2= 2.8D-02 + MO Center= -5.0D-08, 6.3D-15, 1.6D-04, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562841 1 C s 2 0.464020 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.190497D+00 - MO Center= -4.2D-06, -7.9D-11, 1.2D+00, r^2= 4.2D-01 + + Vector 3 Occ=2.000000D+00 E=-1.190496D+00 + MO Center= -4.2D-06, -7.7D-11, 1.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.574055 2 F s 23 0.457116 2 F s + 19 0.574054 2 F s 23 0.457116 2 F s 15 -0.193907 2 F s - - Vector 4 Occ=2.000000D+00 E=-7.086873D-01 - MO Center= -1.8D-04, 3.1D-10, 6.1D-02, r^2= 1.3D+00 + + Vector 4 Occ=2.000000D+00 E=-7.086882D-01 + MO Center= -1.8D-04, 3.3D-10, 6.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466242 1 C s 10 0.313846 1 C s 23 -0.217525 2 F s 19 -0.193018 2 F s 2 -0.166818 1 C s - - Vector 5 Occ=2.000000D+00 E=-4.879165D-01 - MO Center= 1.2D-01, -3.4D-07, 3.8D-01, r^2= 1.4D+00 + + Vector 5 Occ=2.000000D+00 E=-4.879169D-01 + MO Center= 1.2D-01, -6.5D-07, 3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.280211 1 C px 20 0.248016 2 F px - 24 0.213800 2 F px 3 0.177888 1 C px - 11 0.176880 1 C px 16 0.173473 2 F px - - Vector 6 Occ=2.000000D+00 E=-4.879103D-01 - MO Center= -1.3D-01, 3.4D-07, 3.8D-01, r^2= 1.4D+00 + 7 0.280212 1 C px 20 0.248014 2 F px + 24 0.213798 2 F px 3 0.177889 1 C px + 11 0.176880 1 C px 16 0.173471 2 F px + + Vector 6 Occ=2.000000D+00 E=-4.879107D-01 + MO Center= -1.3D-01, 6.5D-07, 3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.280209 1 C py 21 0.248027 2 F py - 25 0.213817 2 F py 4 0.177902 1 C py - 12 0.176857 1 C py 17 0.173481 2 F py - - Vector 7 Occ=2.000000D+00 E=-4.814897D-01 - MO Center= 9.4D-04, 2.3D-09, 9.2D-01, r^2= 1.3D+00 + 8 0.280211 1 C py 21 0.248024 2 F py + 25 0.213815 2 F py 4 0.177903 1 C py + 12 0.176857 1 C py 17 0.173479 2 F py + + Vector 7 Occ=2.000000D+00 E=-4.814896D-01 + MO Center= 9.4D-04, 2.9D-09, 9.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.358055 2 F pz 26 0.317884 2 F pz 9 -0.251757 1 C pz 18 0.250164 2 F pz 5 -0.157556 1 C pz - - Vector 8 Occ=2.000000D+00 E=-3.432667D-01 - MO Center= 1.2D-01, 1.5D-06, 8.0D-01, r^2= 1.4D+00 + + Vector 8 Occ=2.000000D+00 E=-3.432665D-01 + MO Center= 1.2D-01, 1.2D-06, 8.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.393262 2 F px 20 0.375974 2 F px - 16 0.271086 2 F px 28 -0.221432 3 H s - 7 -0.179206 1 C px - - Vector 9 Occ=2.000000D+00 E=-3.432626D-01 - MO Center= -1.2D-01, -1.5D-06, 8.0D-01, r^2= 1.4D+00 + 24 0.393264 2 F px 20 0.375975 2 F px + 16 0.271087 2 F px 28 -0.221432 3 H s + 7 -0.179204 1 C px + + Vector 9 Occ=2.000000D+00 E=-3.432624D-01 + MO Center= -1.2D-01, -1.2D-06, 8.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.393258 2 F py 21 0.375968 2 F py - 17 0.271082 2 F py 31 -0.191767 4 H s - 34 0.191769 5 H s 8 -0.179218 1 C py - - Vector 10 Occ=0.000000D+00 E= 4.747300D-02 - MO Center= 2.3D-04, -6.3D-11, -4.7D-01, r^2= 4.7D+00 + 25 0.393259 2 F py 21 0.375969 2 F py + 17 0.271083 2 F py 31 -0.191767 4 H s + 34 0.191768 5 H s 8 -0.179216 1 C py + + Vector 10 Occ=0.000000D+00 E= 4.747254D-02 + MO Center= 2.3D-04, -7.7D-11, -4.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.913425 1 C s 29 -0.923941 3 H s + 10 1.913423 1 C s 29 -0.923940 3 H s 32 -0.923595 4 H s 35 -0.923595 5 H s - 13 -0.385918 1 C pz 6 0.191503 1 C s - - Vector 11 Occ=0.000000D+00 E= 9.454740D-02 - MO Center= -2.1D-04, 3.4D-10, 9.4D-02, r^2= 2.2D+00 + 13 -0.385917 1 C pz 6 0.191504 1 C s + + Vector 11 Occ=0.000000D+00 E= 9.454699D-02 + MO Center= -2.1D-04, 2.9D-10, 9.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.122326 1 C pz 23 -0.834990 2 F s - 10 0.579703 1 C s 26 0.485124 2 F pz - 9 0.269633 1 C pz 22 0.217583 2 F pz + 10 0.579702 1 C s 26 0.485124 2 F pz + 9 0.269633 1 C pz 22 0.217584 2 F pz 6 0.177960 1 C s 5 0.166918 1 C pz 18 0.161726 2 F pz 19 -0.161914 2 F s - - Vector 12 Occ=0.000000D+00 E= 1.052209D-01 - MO Center= 7.3D-01, -6.6D-08, -4.8D-01, r^2= 4.3D+00 + + Vector 12 Occ=0.000000D+00 E= 1.052204D-01 + MO Center= 7.3D-01, 2.4D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.984874 3 H s 11 -1.083522 1 C px - 32 -0.992818 4 H s 35 -0.992819 5 H s - 7 -0.254683 1 C px 3 -0.177264 1 C px - - Vector 13 Occ=0.000000D+00 E= 1.052445D-01 - MO Center= -7.3D-01, 6.6D-08, -4.8D-01, r^2= 4.3D+00 + 29 1.984873 3 H s 11 -1.083521 1 C px + 32 -0.992818 4 H s 35 -0.992818 5 H s + 7 -0.254684 1 C px 3 -0.177265 1 C px + + Vector 13 Occ=0.000000D+00 E= 1.052441D-01 + MO Center= -7.3D-01, -2.4D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.719580 4 H s 35 -1.719580 5 H s - 12 -1.083503 1 C py 8 -0.254651 1 C py - 4 -0.177251 1 C py - - Vector 14 Occ=0.000000D+00 E= 3.037369D-01 - MO Center= 2.2D-01, 1.8D-07, -1.6D-04, r^2= 2.9D+00 + 32 1.719579 4 H s 35 -1.719579 5 H s + 12 -1.083502 1 C py 8 -0.254651 1 C py + 4 -0.177252 1 C py + + Vector 14 Occ=0.000000D+00 E= 3.037365D-01 + MO Center= 2.2D-01, 2.3D-08, -1.6D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.576070 1 C py 31 -1.138217 4 H s + 12 1.576068 1 C py 31 -1.138218 4 H s 34 1.138218 5 H s 25 -0.278000 2 F py - 32 0.191136 4 H s 35 -0.191136 5 H s - - Vector 15 Occ=0.000000D+00 E= 3.037764D-01 - MO Center= -2.2D-01, -1.8D-07, -1.1D-04, r^2= 2.9D+00 + 32 0.191138 4 H s 35 -0.191138 5 H s + + Vector 15 Occ=0.000000D+00 E= 3.037760D-01 + MO Center= -2.2D-01, -2.3D-08, -1.1D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.576244 1 C px 28 -1.314805 3 H s + 11 1.576242 1 C px 28 -1.314805 3 H s 31 0.656951 4 H s 34 0.656951 5 H s - 24 -0.278032 2 F px 29 0.221174 3 H s - - Vector 16 Occ=0.000000D+00 E= 4.233403D-01 - MO Center= 8.6D-05, -7.9D-11, -5.3D-02, r^2= 2.0D+00 + 24 -0.278032 2 F px 29 0.221176 3 H s + + Vector 16 Occ=0.000000D+00 E= 4.233398D-01 + MO Center= 8.6D-05, -9.3D-11, -5.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.192316 1 C pz 9 -0.751496 1 C pz - 10 -0.638130 1 C s 28 0.518183 3 H s - 31 0.518645 4 H s 34 0.518645 5 H s - 6 -0.509739 1 C s 5 -0.260637 1 C pz - 23 -0.250513 2 F s 22 -0.234429 2 F pz - - Vector 17 Occ=0.000000D+00 E= 4.734906D-01 - MO Center= -3.1D-04, 8.6D-11, -5.9D-02, r^2= 2.6D+00 + 10 -0.638135 1 C s 28 0.518183 3 H s + 31 0.518646 4 H s 34 0.518646 5 H s + 6 -0.509738 1 C s 5 -0.260637 1 C pz + 23 -0.250512 2 F s 22 -0.234429 2 F pz + + Vector 17 Occ=0.000000D+00 E= 4.734899D-01 + MO Center= -3.1D-04, 5.2D-11, -5.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.711071 1 C s 28 -1.119223 3 H s - 31 -1.119921 4 H s 34 -1.119921 5 H s + 10 1.711062 1 C s 28 -1.119222 3 H s + 31 -1.119920 4 H s 34 -1.119920 5 H s 9 -0.538334 1 C pz 23 -0.482213 2 F s - 13 0.339575 1 C pz 29 0.273792 3 H s - 32 0.271609 4 H s 35 0.271609 5 H s - - Vector 18 Occ=0.000000D+00 E= 5.538194D-01 - MO Center= 2.6D-01, 3.2D-08, -2.2D-01, r^2= 3.0D+00 + 13 0.339578 1 C pz 29 0.273794 3 H s + 32 0.271612 4 H s 35 0.271612 5 H s + + Vector 18 Occ=0.000000D+00 E= 5.538186D-01 + MO Center= 2.6D-01, 1.1D-08, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.931508 1 C px 29 1.931534 3 H s - 7 1.045808 1 C px 32 -0.965955 4 H s - 35 -0.965955 5 H s 28 -0.518682 3 H s - 3 0.273734 1 C px 31 0.260576 4 H s - 34 0.260576 5 H s - - Vector 19 Occ=0.000000D+00 E= 5.538607D-01 - MO Center= -2.6D-01, -3.2D-08, -2.2D-01, r^2= 3.0D+00 + 11 1.931510 1 C px 29 -1.931535 3 H s + 7 -1.045807 1 C px 32 0.965956 4 H s + 35 0.965956 5 H s 28 0.518681 3 H s + 3 -0.273734 1 C px 31 -0.260576 4 H s + 34 -0.260576 5 H s + + Vector 19 Occ=0.000000D+00 E= 5.538599D-01 + MO Center= -2.6D-01, -1.0D-08, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.931226 1 C py 32 -1.673183 4 H s - 35 1.673183 5 H s 8 -1.045852 1 C py - 31 0.450205 4 H s 34 -0.450205 5 H s - 4 -0.273734 1 C py - + 12 1.931228 1 C py 32 -1.673184 4 H s + 35 1.673184 5 H s 8 -1.045851 1 C py + 31 0.450204 4 H s 34 -0.450204 5 H s + 4 -0.273735 1 C py + center of mass -------------- @@ -599,37 +604,57 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 -0.000107 -0.000054 -0.000054 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.852701 -11.194954 -11.194954 21.537207 - - 2 2 0 0 -8.784888 -7.222827 -7.222827 5.660765 + 1 0 0 1 -0.852696 -11.194952 -11.194952 21.537207 + + 2 2 0 0 -8.784881 -7.222823 -7.222823 5.660765 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000109 0.000055 0.000055 0.000000 - 2 0 2 0 -8.785577 -7.221429 -7.221429 5.657280 + 2 0 2 0 -8.785571 -7.221425 -7.221425 5.657280 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -11.398429 -37.091907 -37.091907 62.785385 - + 2 0 0 2 -11.398414 -37.091900 -37.091900 62.785385 + Parallel integral file used 4 records with 0 large values + 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= 5 +atomnr( 1)= 1 +atomnr( 2)= 2 +atomnr( 3)= 3 +atomnr( 4)= 4 +atomnr( 5)= 5 NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 9 nopen = 0 @@ -646,13 +671,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./ch3f_unrot.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 14274 + Max. records in memory = 3 Max. records in file = 6881 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - SCF residual: 1.645687110425631E-006 + SCF residual: 1.179803702781195E-005 Iterative solution of linear equations @@ -661,40 +686,44 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 5.2 + Start time 7.0 iter nsub residual time ---- ------ -------- --------- - 1 3 2.27D-01 5.7 - 2 6 3.97D-03 6.1 - 3 9 3.10D-04 6.6 - 4 12 2.27D-05 7.1 + 1 3 2.27D-01 7.9 + 2 6 3.97D-03 8.7 + 3 9 3.10D-04 9.6 + 4 12 2.27D-05 10.5 Parallel integral file used 4 records with 0 large values + + Wrote CPHF data to ./ch3f_unrot.shieldcphf + + Calc. par tensor-> nonrel Atom: 1 C Diamagnetic - 239.7638 0.0000 0.0008 - 0.0000 239.7653 0.0000 - 0.0008 0.0000 254.4789 + 243.3424 0.0000 0.0002 + 0.0000 243.3451 0.0000 + 0.0002 0.0000 256.9232 Paramagnetic - -153.3321 0.0000 -0.0173 - 0.0000 -153.3305 0.0000 - -0.0173 0.0000 -66.5978 + -156.9107 0.0000 -0.0167 + 0.0000 -156.9103 0.0000 + -0.0167 0.0000 -69.0430 Total Shielding Tensor 86.4317 0.0000 -0.0166 0.0000 86.4348 0.0000 - -0.0166 0.0000 187.8811 + -0.0166 0.0000 187.8802 - isotropic = 120.2492 - anisotropy = 101.4478 + isotropic = 120.2489 + anisotropy = 101.4470 Principal Components and Axis System 1 2 3 - 187.8811 86.4348 86.4317 + 187.8802 86.4348 86.4317 1 -0.0002 0.0000 1.0000 2 0.0000 1.0000 0.0000 @@ -704,26 +733,26 @@ Iterative solution of linear equations Atom: 2 F Diamagnetic - 458.8640 0.0000 0.0014 - 0.0000 458.8643 0.0000 - 0.0014 0.0000 494.0039 + 464.1769 0.0000 0.0010 + 0.0000 464.1773 0.0000 + 0.0010 0.0000 494.3222 Paramagnetic - 23.6325 0.0000 -0.0298 - 0.0000 23.5982 0.0000 - -0.0298 0.0000 -85.7840 + 18.3198 0.0000 -0.0294 + 0.0000 18.2853 0.0000 + -0.0294 0.0000 -86.1031 Total Shielding Tensor - 482.4965 0.0000 -0.0284 - 0.0000 482.4625 0.0000 - -0.0284 0.0000 408.2199 + 482.4967 0.0000 -0.0284 + 0.0000 482.4626 0.0000 + -0.0284 0.0000 408.2191 - isotropic = 457.7263 - anisotropy = 37.1554 + isotropic = 457.7261 + anisotropy = 37.1558 Principal Components and Axis System 1 2 3 - 482.4966 482.4625 408.2199 + 482.4967 482.4626 408.2191 1 1.0000 0.0000 0.0004 2 0.0000 1.0000 0.0000 @@ -733,19 +762,19 @@ Iterative solution of linear equations Atom: 3 H Diamagnetic - 35.1412 0.0000 -5.8655 - 0.0000 22.6815 0.0000 - -5.8655 0.0000 28.3110 + 35.6822 0.0000 -5.9985 + 0.0000 23.2229 0.0000 + -5.9985 0.0000 28.7974 Paramagnetic - -6.4368 0.0000 3.1143 - 0.0000 2.9276 0.0000 - 3.1143 0.0000 3.2922 + -6.9778 0.0000 3.2474 + 0.0000 2.3863 0.0000 + 3.2474 0.0000 2.8059 Total Shielding Tensor - 28.7044 0.0000 -2.7511 + 28.7043 0.0000 -2.7511 0.0000 25.6091 0.0000 - -2.7511 0.0000 31.6033 + -2.7511 0.0000 31.6032 isotropic = 28.6389 anisotropy = 6.9367 @@ -762,26 +791,26 @@ Iterative solution of linear equations Atom: 4 H Diamagnetic - 25.8028 -5.3968 2.9342 - -5.3968 32.0318 -5.0807 - 2.9342 -5.0807 28.3178 + 26.3442 -5.3969 3.0006 + -5.3969 32.5733 -5.1958 + 3.0006 -5.1958 28.8039 Paramagnetic - 0.5846 4.0573 -1.5584 - 4.0573 -4.0976 2.6989 - -1.5584 2.6989 3.2902 + 0.0432 4.0573 -1.6249 + 4.0573 -4.6391 2.8140 + -1.6249 2.8140 2.8040 Total Shielding Tensor 26.3874 -1.3395 1.3757 -1.3395 27.9341 -2.3819 - 1.3757 -2.3819 31.6080 + 1.3757 -2.3819 31.6079 isotropic = 28.6432 anisotropy = 6.9361 Principal Components and Axis System 1 2 3 - 33.2673 27.0482 25.6141 + 33.2672 27.0482 25.6140 1 0.2583 -0.4280 0.8661 2 -0.4473 0.7416 0.4999 @@ -791,26 +820,26 @@ Iterative solution of linear equations Atom: 5 H Diamagnetic - 25.8028 5.3968 2.9342 - 5.3968 32.0318 5.0807 - 2.9342 5.0807 28.3178 + 26.3442 5.3969 3.0006 + 5.3969 32.5733 5.1958 + 3.0006 5.1958 28.8039 Paramagnetic - 0.5846 -4.0573 -1.5584 - -4.0573 -4.0976 -2.6989 - -1.5584 -2.6989 3.2902 + 0.0432 -4.0573 -1.6249 + -4.0573 -4.6391 -2.8140 + -1.6249 -2.8140 2.8040 Total Shielding Tensor 26.3874 1.3395 1.3757 1.3395 27.9341 2.3819 - 1.3757 2.3819 31.6080 + 1.3757 2.3819 31.6079 isotropic = 28.6432 anisotropy = 6.9361 Principal Components and Axis System 1 2 3 - 33.2673 27.0482 25.6141 + 33.2672 27.0482 25.6140 1 0.2583 0.4280 0.8661 2 0.4473 0.7416 -0.4999 @@ -819,13 +848,13 @@ Iterative solution of linear equations - Task times cpu: 4.0s wall: 6.0s - - + Task times cpu: 7.9s wall: 9.4s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -836,38 +865,32 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 415 415 2.24e+05 1503 1.02e+05 86 0 0 -number of processes/call 1.06e+00 1.75e+00 1.11e+00 2.47e+00 0.00e+00 -bytes total: 2.04e+07 1.38e+06 1.38e+07 2.78e+05 0.00e+00 0.00e+00 -bytes remote: 1.11e+07 4.00e+05 9.53e+06 -1.50e+05 0.00e+00 0.00e+00 +calls: 548 548 2.24e+05 1673 9.94e+04 136 0 0 +number of processes/call 1.14e+00 1.76e+00 1.22e+00 2.31e+00 0.00e+00 +bytes total: 2.26e+07 1.76e+06 1.46e+07 4.07e+05 0.00e+00 0.00e+00 +bytes remote: 1.28e+07 5.01e+05 1.03e+07 -2.72e+05 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 216800 bytes - + MA_summarize_allocated_blocks: starting scan ... -heap block './ch3f_unrot.grinfo.0', handle 61, address 0x2b6b303b28e0: - type of elements: char - number of elements: 1024 - address of client space: 0x2b6b303b2934 - index for client space: 47739182230037 - total number of bytes: 1112 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 26 48 - current total bytes 1112 0 - maximum total bytes 3359144 22511376 - maximum total K-bytes 3360 22512 + current number of blocks 0 0 + maximum number of blocks 26 47 + current total bytes 0 0 + maximum total bytes 3358032 22511376 + maximum total K-bytes 3359 22512 maximum total M-bytes 4 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 @@ -875,21 +898,22 @@ MA usage statistics: 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. + 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: 4.0s wall: 7.2s + Total times cpu: 7.9s wall: 10.6s