From b0afe62f94a5803c508fabe34f164e5e482f4b2b Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 20 Sep 2017 18:29:13 +0000 Subject: [PATCH] updated baselin --- .../ch3f_notrans_cosmo/ch3f_notrans_cosmo.out | 801 +++++++++++------- 1 file changed, 496 insertions(+), 305 deletions(-) diff --git a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out index e736044182..ec9844be62 100644 --- a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out +++ b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out @@ -1,6 +1,5 @@ argument 1 = ch3f_notrans_cosmo.nw -All connections between all procs tested: SUCCESS - + ============================== echo of input deck ============================== @@ -44,26 +43,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.5 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2017 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 -------------- @@ -79,20 +78,20 @@ task dft property Job information --------------- - hostname = arcen + hostname = kohn program = ../../../bin/LINUX64/nwchem - date = Thu Oct 16 12:31:41 2014 + date = Wed Sep 20 11:27:25 2017 - compiled = Thu_Oct_16_12:14:56_2014 - source = /home/d3y133/nwchem-dev/nwchem-newest - nwchem branch = Development - nwchem revision = 26300 - ga revision = 10506 + compiled = Wed_Sep_20_10:10:43_2017 + source = /home/niri/nwchem/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29444 + ga revision = N/A input = ch3f_notrans_cosmo.nw prefix = ch3f_notrans_cosmo_dat. data base = ./ch3f_notrans_cosmo_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -100,8 +99,8 @@ task dft property Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428797 doubles = 400.0 Mbytes verify = yes @@ -110,17 +109,17 @@ task dft property Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ch3f_notrans_cosmo ------------------ @@ -129,14 +128,14 @@ 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 @@ -144,14 +143,14 @@ 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 @@ -160,8 +159,8 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 21.5372070918 - - + + XYZ format geometry ------------------- 5 @@ -171,7 +170,7 @@ 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 ------------------------------------------------------------------------------ @@ -204,6 +203,9 @@ task dft property + library name resolved from: environment + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -215,20 +217,20 @@ task dft property NWChem Property Module ---------------------- - - + + ch3f_notrans_cosmo - + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - + + ch3f_notrans_cosmo - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- c (Carbon) @@ -241,23 +243,23 @@ 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 @@ -268,23 +270,23 @@ 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 @@ -292,11 +294,11 @@ 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) @@ -319,7 +321,7 @@ task dft property h 6-311G 3 3 3s - + solvent parameters solvname_short: h2o solvname_long: water @@ -357,7 +359,7 @@ task dft property 4 -0.97131916 1.68185613 -0.66140410 1.300 5 -0.97131916 -1.68185613 -0.66140410 1.300 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- 1 ( 22, 0 ) 0 @@ -366,14 +368,16 @@ task dft property 4 ( 14, 0 ) 0 5 ( 14, 0 ) 0 number of -cosmo- surface points = 88 - molecular surface = 3.292 angstrom**2 - molecular volume = 1.878 angstrom**3 - G(cav/disp) = 0.876 kcal/mol + molecular surface = 65.836 angstrom**2 + molecular volume = 37.565 angstrom**3 + G(cav/disp) = 1.189 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -389,10 +393,10 @@ task dft property This is a Direct SCF calculation. AO basis - number of functions: 35 number of shells: 23 - Convergence on energy requested: 1.00D-07 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + 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 @@ -401,7 +405,7 @@ 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 @@ -415,13 +419,13 @@ 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 total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -430,21 +434,21 @@ 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 + 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 + Schwarz screening/accCoul: 1.00D-08 + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -453,247 +457,262 @@ 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 Grid_pts file = ./ch3f_notrans_cosmo_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 69 Max. recs in file = ********* + Max. records in memory = 18 Max. recs in file = 766008 - Grid integrated density: 17.999997593301 - Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12256860 + Heap Space remaining (MW): 12.88 12883624 Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.7045924401 -1.77D+02 1.78D-02 5.05D-01 0.8 - Grid integrated density: 17.999997664178 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 2 -139.6932236924 1.14D-02 1.02D-02 6.68D-01 1.4 - d= 0,ls=0.0,diis 3 -139.7494357186 -5.62D-02 1.59D-03 3.42D-02 2.1 - d= 0,ls=0.0,diis 4 -139.7513769988 -1.94D-03 6.05D-04 1.59D-03 2.7 - d= 0,ls=0.0,diis 5 -139.7515473793 -1.70D-04 1.23D-04 7.02D-05 3.4 + d= 0,ls=0.0,diis 1 -139.7045933620 -1.77D+02 1.78D-02 5.05D-01 0.3 + d= 0,ls=0.0,diis 2 -139.6932246572 1.14D-02 1.02D-02 6.68D-01 0.5 + d= 0,ls=0.0,diis 3 -139.7494357098 -5.62D-02 1.59D-03 3.42D-02 0.6 + d= 0,ls=0.0,diis 4 -139.7513770019 -1.94D-03 6.05D-04 1.59D-03 0.7 + d= 0,ls=0.0,diis 5 -139.7515473789 -1.70D-04 1.23D-04 7.02D-05 0.9 Resetting Diis - d= 0,ls=0.0,diis 6 -139.7515542172 -6.84D-06 5.14D-06 8.51D-08 4.0 - d= 0,ls=0.0,diis 7 -139.7515542264 -9.24D-09 3.97D-07 1.74D-10 4.7 + d= 0,ls=0.0,diis 6 -139.7515542169 -6.84D-06 5.14D-06 8.51D-08 1.0 + d= 0,ls=0.0,diis 7 -139.7515542262 -9.24D-09 3.97D-07 1.74D-10 1.2 Alternative 1 - -atmefc- energy = 0.077356304209 - -elcefc- energy = -0.087488067240 - -efcefc- energy = 0.005065881515 + -atmefc- energy = 0.077356304312 + -elcefc- energy = -0.087488067369 + -efcefc- energy = 0.005065881529 -lambda- energy = -0.000000000000 - -solnrg- energy = -0.005065881515 - -allefc- energy = -0.010131763031 -0.010131763031 - -ecos - energy = 0.082422185724 + -solnrg- energy = -0.005065881529 + -allefc- energy = -0.010131763057 -0.010131763057 + -ecos - energy = 0.082422185840 Alternative 2 - -atmefc- energy = 0.077356304209 - -elcefc- energy = -0.087488067240 - -allefc- energy = -0.010131763031 - -solnrg- energy = -0.005065881515 - -ecos - energy = 0.082422185724 + -atmefc- energy = 0.077356304312 + -elcefc- energy = -0.087488067369 + -allefc- energy = -0.010131763057 + -solnrg- energy = -0.005065881529 + -ecos - energy = 0.082422185840 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12256500 + Heap Space remaining (MW): 12.88 12883264 Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7566201079 -5.07D-03 2.70D-03 2.10D-03 5.5 + d= 0,ls=0.0,diis 1 -139.7566201077 -5.07D-03 2.70D-03 2.10D-03 1.3 Alternative 1 - -atmefc- energy = 0.092432359331 - -elcefc- energy = -0.105812101063 - -efcefc- energy = 0.006689870866 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.006689870866 - -allefc- energy = -0.013379741732 -0.013379741732 - -ecos - energy = 0.099122230197 - Alternative 2 - -atmefc- energy = 0.092432359331 - -elcefc- energy = -0.105812101063 - -allefc- energy = -0.013379741732 - -solnrg- energy = -0.006689870866 - -ecos - energy = 0.099122230197 - d= 0,ls=0.0,diis 2 -139.7571912686 -5.71D-04 5.07D-04 1.65D-03 6.2 - Alternative 1 - -atmefc- energy = 0.090697426194 - -elcefc- energy = -0.103622198323 - -efcefc- energy = 0.006462386064 + -atmefc- energy = 0.092432359214 + -elcefc- energy = -0.105812100905 + -efcefc- energy = 0.006689870845 -lambda- energy = -0.000000000000 - -solnrg- energy = -0.006462386064 - -allefc- energy = -0.012924772129 -0.012924772129 - -ecos - energy = 0.097159812258 + -solnrg- energy = -0.006689870845 + -allefc- energy = -0.013379741691 -0.013379741691 + -ecos - energy = 0.099122230059 Alternative 2 - -atmefc- energy = 0.090697426194 - -elcefc- energy = -0.103622198323 - -allefc- energy = -0.012924772129 - -solnrg- energy = -0.006462386064 - -ecos - energy = 0.097159812258 - d= 0,ls=0.0,diis 3 -139.7572992787 -1.08D-04 1.58D-04 2.43D-04 7.0 + -atmefc- energy = 0.092432359214 + -elcefc- energy = -0.105812100905 + -allefc- energy = -0.013379741691 + -solnrg- energy = -0.006689870845 + -ecos - energy = 0.099122230059 + d= 0,ls=0.0,diis 2 -139.7571912684 -5.71D-04 5.07D-04 1.65D-03 1.5 Alternative 1 - -atmefc- energy = 0.091072505869 - -elcefc- energy = -0.104141673983 - -efcefc- energy = 0.006534584057 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.006534584057 - -allefc- energy = -0.013069168115 -0.013069168115 - -ecos - energy = 0.097607089926 - Alternative 2 - -atmefc- energy = 0.091072505869 - -elcefc- energy = -0.104141673983 - -allefc- energy = -0.013069168115 - -solnrg- energy = -0.006534584057 - -ecos - energy = 0.097607089926 - d= 0,ls=0.0,diis 4 -139.7573139612 -1.47D-05 4.63D-05 5.03D-06 7.8 - Alternative 1 - -atmefc- energy = 0.091321285342 - -elcefc- energy = -0.104413469734 - -efcefc- energy = 0.006546092196 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.006546092196 - -allefc- energy = -0.013092184392 -0.013092184392 - -ecos - energy = 0.097867377538 - Alternative 2 - -atmefc- energy = 0.091321285342 - -elcefc- energy = -0.104413469734 - -allefc- energy = -0.013092184392 - -solnrg- energy = -0.006546092196 - -ecos - energy = 0.097867377538 - d= 0,ls=0.0,diis 5 -139.7573143804 -4.19D-07 1.60D-05 1.70D-06 8.5 - Alternative 1 - -atmefc- energy = 0.091294675064 - -elcefc- energy = -0.104392671714 - -efcefc- energy = 0.006548998325 + -atmefc- energy = 0.090697426093 + -elcefc- energy = -0.103622198199 + -efcefc- energy = 0.006462386053 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.006548998325 - -allefc- energy = -0.013097996650 -0.013097996650 - -ecos - energy = 0.097843673389 + -solnrg- energy = -0.006462386053 + -allefc- energy = -0.012924772105 -0.012924772105 + -ecos - energy = 0.097159812146 Alternative 2 - -atmefc- energy = 0.091294675064 - -elcefc- energy = -0.104392671714 - -allefc- energy = -0.013097996650 - -solnrg- energy = -0.006548998325 - -ecos - energy = 0.097843673389 - d= 0,ls=0.0,diis 6 -139.7573145806 -2.00D-07 7.00D-07 1.29D-09 9.2 + -atmefc- energy = 0.090697426093 + -elcefc- energy = -0.103622198199 + -allefc- energy = -0.012924772105 + -solnrg- energy = -0.006462386053 + -ecos - energy = 0.097159812146 + d= 0,ls=0.0,diis 3 -139.7572992785 -1.08D-04 1.58D-04 2.43D-04 1.6 Alternative 1 - -atmefc- energy = 0.091296310258 - -elcefc- energy = -0.104394405590 - -efcefc- energy = 0.006549047666 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.006549047666 - -allefc- energy = -0.013098095332 -0.013098095332 - -ecos - energy = 0.097845357924 + -atmefc- energy = 0.091072505860 + -elcefc- energy = -0.104141673971 + -efcefc- energy = 0.006534584055 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.006534584055 + -allefc- energy = -0.013069168111 -0.013069168111 + -ecos - energy = 0.097607089916 Alternative 2 - -atmefc- energy = 0.091296310258 - -elcefc- energy = -0.104394405590 - -allefc- energy = -0.013098095332 - -solnrg- energy = -0.006549047666 - -ecos - energy = 0.097845357924 - d= 0,ls=0.0,diis 7 -139.7573145808 -1.72D-10 5.09D-08 5.14D-12 9.9 + -atmefc- energy = 0.091072505860 + -elcefc- energy = -0.104141673971 + -allefc- energy = -0.013069168111 + -solnrg- energy = -0.006534584055 + -ecos - energy = 0.097607089916 + d= 0,ls=0.0,diis 4 -139.7573139610 -1.47D-05 4.63D-05 5.03D-06 1.8 + Alternative 1 + -atmefc- energy = 0.091321285326 + -elcefc- energy = -0.104413469712 + -efcefc- energy = 0.006546092193 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.006546092193 + -allefc- energy = -0.013092184386 -0.013092184386 + -ecos - energy = 0.097867377519 + Alternative 2 + -atmefc- energy = 0.091321285326 + -elcefc- energy = -0.104413469712 + -allefc- energy = -0.013092184386 + -solnrg- energy = -0.006546092193 + -ecos - energy = 0.097867377519 + d= 0,ls=0.0,diis 5 -139.7573143802 -4.19D-07 1.60D-05 1.70D-06 2.0 + Alternative 1 + -atmefc- energy = 0.091294675049 + -elcefc- energy = -0.104392671693 + -efcefc- energy = 0.006548998322 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.006548998322 + -allefc- energy = -0.013097996644 -0.013097996644 + -ecos - energy = 0.097843673371 + Alternative 2 + -atmefc- energy = 0.091294675049 + -elcefc- energy = -0.104392671693 + -allefc- energy = -0.013097996644 + -solnrg- energy = -0.006548998322 + -ecos - energy = 0.097843673371 + d= 0,ls=0.0,diis 6 -139.7573145804 -2.00D-07 7.00D-07 1.29D-09 2.1 + Alternative 1 + -atmefc- energy = 0.091296310243 + -elcefc- energy = -0.104394405569 + -efcefc- energy = 0.006549047663 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.006549047663 + -allefc- energy = -0.013098095327 -0.013098095327 + -ecos - energy = 0.097845357906 + Alternative 2 + -atmefc- energy = 0.091296310243 + -elcefc- energy = -0.104394405569 + -allefc- energy = -0.013098095327 + -solnrg- energy = -0.006549047663 + -ecos - energy = 0.097845357906 + d= 0,ls=0.0,diis 7 -139.7573145806 -1.73D-10 5.09D-08 5.14D-12 2.3 - Total DFT energy = -139.757314580780 - One electron energy = -266.796244769367 - Coulomb energy = 106.567131592139 - Exchange-Corr. energy = -17.043449356381 + Total DFT energy = -139.757314580575 + One electron energy = -266.796244769567 + Coulomb energy = 106.567131592445 + Exchange-Corr. energy = -17.043449356266 Nuclear repulsion energy = 37.417402594906 - Numeric. integr. density = 18.000000076582 + COSMO energy = 0.097845357906 - Total iterative time = 9.8s + Numeric. integr. density = 18.000000076383 + + Total iterative time = 2.2s - COSMO solvation results - ----------------------- - - gas phase energy = -139.7515542264 - sol phase energy = -139.7573145808 - (electrostatic) solvation energy = 0.0057603544 ( 3.61 kcal/mol) - + COSMO solvation results + ----------------------- + + gas phase energy = -139.751554226187 + sol phase energy = -139.757314580575 + (electrostatic) solvation energy = 0.005760354388 ( 3.61 kcal/mol) + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.464869D+01 - MO Center= -3.4D-08, -2.0D-15, 1.4D+00, r^2= 1.2D-02 + MO Center= -3.4D-08, -4.0D-14, 1.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471991 2 F s - + Vector 2 Occ=2.000000D+00 E=-1.023408D+01 - MO Center= -3.1D-07, 2.9D-14, 1.8D-04, r^2= 2.8D-02 + MO Center= -3.1D-07, 2.4D-14, 1.8D-04, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562836 1 C s 2 0.464022 1 C s - + Vector 3 Occ=2.000000D+00 E=-1.197628D+00 - MO Center= -2.7D-05, -1.3D-10, 1.2D+00, r^2= 4.2D-01 + MO Center= -2.7D-05, -7.2D-11, 1.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.575416 2 F s 23 0.461294 2 F s - 15 -0.194606 2 F s - + 15 -0.194606 2 F s 6 0.139378 1 C s + 14 -0.120332 2 F s 22 -0.079900 2 F pz + 9 0.065770 1 C pz 2 -0.052875 1 C s + 26 -0.050522 2 F pz 5 0.046523 1 C pz + Vector 4 Occ=2.000000D+00 E=-7.012958D-01 - MO Center= -4.4D-04, 3.7D-10, 1.2D-01, r^2= 1.3D+00 + MO Center= -4.4D-04, 3.9D-10, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466568 1 C s 10 0.310428 1 C s 23 -0.221248 2 F s 19 -0.191491 2 F s - 2 -0.166921 1 C s - + 2 -0.166921 1 C s 22 -0.129391 2 F pz + 1 -0.104743 1 C s 18 -0.091415 2 F pz + 26 -0.090617 2 F pz 27 0.090721 3 H s + Vector 5 Occ=2.000000D+00 E=-4.861011D-01 - MO Center= -1.8D-02, -2.5D-08, 8.7D-01, r^2= 1.3D+00 + MO Center= -1.8D-02, -1.9D-08, 8.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.355013 2 F pz 26 0.328028 2 F pz 18 0.248836 2 F pz 9 -0.243777 1 C pz - 5 -0.155747 1 C pz - + 5 -0.155747 1 C pz 10 0.130577 1 C s + 23 0.116536 2 F s 19 0.110170 2 F s + 13 -0.060588 1 C pz 30 0.059035 4 H s + Vector 6 Occ=2.000000D+00 E=-4.850784D-01 - MO Center= -1.1D-01, -4.8D-07, 5.0D-01, r^2= 1.4D+00 + MO Center= -1.1D-01, -6.2D-07, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.274698 2 F py 8 0.265936 1 C py 25 0.246827 2 F py 17 0.193451 2 F py 12 0.172206 1 C py 4 0.168329 1 C py - + 31 0.111700 4 H s 34 -0.111700 5 H s + 30 0.106023 4 H s 33 -0.106023 5 H s + Vector 7 Occ=2.000000D+00 E=-4.850666D-01 - MO Center= 1.2D-01, 5.1D-07, 5.0D-01, r^2= 1.4D+00 + MO Center= 1.2D-01, 6.4D-07, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.274411 2 F px 7 0.265638 1 C px 24 0.246505 2 F px 16 0.193239 2 F px 11 0.172231 1 C px 3 0.168121 1 C px - + 28 0.131272 3 H s 27 0.124980 3 H s + 31 -0.061734 4 H s 34 -0.061733 5 H s + Vector 8 Occ=2.000000D+00 E=-3.450597D-01 - MO Center= -1.3D-01, 2.5D-07, 6.9D-01, r^2= 1.5D+00 + MO Center= -1.3D-01, 1.3D-07, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.379232 2 F py 21 0.355028 2 F py 17 0.256786 2 F py 8 -0.205616 1 C py 31 -0.194126 4 H s 34 0.194125 5 H s - + 4 -0.135722 1 C py 30 -0.112661 4 H s + 33 0.112661 5 H s 32 -0.083117 4 H s + Vector 9 Occ=2.000000D+00 E=-3.450411D-01 - MO Center= 1.3D-01, -2.5D-07, 6.9D-01, r^2= 1.5D+00 + MO Center= 1.3D-01, -1.3D-07, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.379286 2 F px 20 0.355016 2 F px 16 0.256787 2 F px 28 -0.223981 3 H s - 7 -0.205652 1 C px - + 7 -0.205652 1 C px 3 -0.135728 1 C px + 27 -0.130106 3 H s 31 0.111974 4 H s + 34 0.111974 5 H s 29 -0.095812 3 H s + Vector 10 Occ=0.000000D+00 E= 6.121656D-02 - MO Center= -3.3D-03, -2.1D-10, -3.8D-01, r^2= 4.7D+00 + MO Center= -3.3D-03, 6.4D-11, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.816642 1 C s 29 -0.909386 3 H s 32 -0.913750 4 H s 35 -0.913750 5 H s 13 -0.506505 1 C pz 6 0.183063 1 C s - + 23 0.143447 2 F s 9 -0.112217 1 C pz + 5 -0.088915 1 C pz 2 -0.083253 1 C s + Vector 11 Occ=0.000000D+00 E= 1.009164D-01 - MO Center= -3.2D-03, -1.5D-10, 3.8D-02, r^2= 2.3D+00 + MO Center= -3.2D-03, -4.5D-10, 3.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.057065 1 C pz 23 -0.826390 2 F s @@ -701,39 +720,47 @@ task dft property 9 0.274969 1 C pz 22 0.211712 2 F pz 6 0.194765 1 C s 32 -0.174271 4 H s 35 -0.174271 5 H s 19 -0.169981 2 F s - + Vector 12 Occ=0.000000D+00 E= 1.199310D-01 - MO Center= -7.3D-01, 3.4D-08, -4.8D-01, r^2= 4.3D+00 + MO Center= -7.3D-01, 3.9D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.718550 4 H s 35 -1.718550 5 H s 12 -1.080110 1 C py 8 -0.254269 1 C py - 4 -0.176475 1 C py - + 4 -0.176475 1 C py 25 0.104867 2 F py + 31 0.053435 4 H s 34 -0.053435 5 H s + 30 0.027943 4 H s 33 -0.027943 5 H s + Vector 13 Occ=0.000000D+00 E= 1.200421D-01 - MO Center= 7.4D-01, -3.4D-08, -4.8D-01, r^2= 4.3D+00 + MO Center= 7.4D-01, -3.9D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.985857 3 H s 11 -1.078489 1 C px 32 -0.989668 4 H s 35 -0.989668 5 H s 7 -0.254472 1 C px 3 -0.176484 1 C px - + 24 0.104553 2 F px 28 0.060397 3 H s + 27 0.032346 3 H s 31 -0.030828 4 H s + Vector 14 Occ=0.000000D+00 E= 3.128520D-01 - MO Center= 2.2D-01, -4.2D-08, 4.1D-03, r^2= 2.9D+00 + MO Center= 2.2D-01, -4.9D-08, 4.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.586219 1 C py 31 -1.134232 4 H s 34 1.134232 5 H s 25 -0.269525 2 F py 32 0.178441 4 H s 35 -0.178441 5 H s - + 21 -0.103261 2 F py 17 -0.083447 2 F py + 30 -0.076611 4 H s 33 0.076611 5 H s + Vector 15 Occ=0.000000D+00 E= 3.129577D-01 - MO Center= -2.2D-01, 4.2D-08, 4.2D-03, r^2= 2.9D+00 + MO Center= -2.2D-01, 4.9D-08, 4.2D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.587162 1 C px 28 -1.309868 3 H s 31 0.655010 4 H s 34 0.655010 5 H s 24 -0.269608 2 F px 29 0.205164 3 H s - + 20 -0.103267 2 F px 32 -0.101811 4 H s + 35 -0.101811 5 H s 27 -0.088549 3 H s + Vector 16 Occ=0.000000D+00 E= 4.319006D-01 MO Center= 6.0D-05, -1.0D-10, -1.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -743,9 +770,9 @@ task dft property 31 0.405974 4 H s 34 0.405974 5 H s 10 -0.367604 1 C s 23 -0.311941 2 F s 5 -0.270297 1 C pz 22 -0.235387 2 F pz - + Vector 17 Occ=0.000000D+00 E= 4.831906D-01 - MO Center= -4.0D-04, 6.9D-11, -1.3D-01, r^2= 2.5D+00 + MO Center= -4.0D-04, 8.5D-12, -1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.805869 1 C s 28 -1.166140 3 H s @@ -753,7 +780,7 @@ task dft property 9 -0.467852 1 C pz 23 -0.438800 2 F s 29 0.257324 3 H s 32 0.257039 4 H s 35 0.257039 5 H s 6 0.206403 1 C s - + Vector 18 Occ=0.000000D+00 E= 5.648696D-01 MO Center= -2.6D-01, -1.5D-07, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -761,8 +788,9 @@ task dft property 12 1.918635 1 C py 32 -1.676479 4 H s 35 1.676480 5 H s 8 -1.045108 1 C py 31 0.459397 4 H s 34 -0.459397 5 H s - 4 -0.273449 1 C py - + 4 -0.273449 1 C py 25 -0.131074 2 F py + 30 0.077366 4 H s 33 -0.077366 5 H s + Vector 19 Occ=0.000000D+00 E= 5.648970D-01 MO Center= 2.6D-01, 1.5D-07, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -771,8 +799,168 @@ task dft property 7 -1.044995 1 C px 32 0.968234 4 H s 35 0.968233 5 H s 28 0.530207 3 H s 3 -0.273428 1 C px 31 -0.265042 4 H s - 34 -0.265042 5 H s - + 34 -0.265042 5 H s 24 -0.131114 2 F px + + Vector 20 Occ=0.000000D+00 E= 7.235712D-01 + MO Center= 2.5D-04, -2.3D-10, -3.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.056716 1 C s 6 -2.050856 1 C s + 29 -0.941106 3 H s 32 -0.940982 4 H s + 35 -0.940982 5 H s 13 -0.580879 1 C pz + 23 -0.491696 2 F s 26 0.459607 2 F pz + 28 -0.445840 3 H s 31 -0.445997 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.005342D+00 + MO Center= 6.1D-05, -2.1D-10, 1.8D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.344295 2 F pz 22 -0.724379 2 F pz + 6 0.604697 1 C s 19 -0.422575 2 F s + 9 0.399761 1 C pz 10 -0.317452 1 C s + 23 0.282210 2 F s 18 -0.216822 2 F pz + 13 -0.092510 1 C pz 15 0.075856 2 F s + + Vector 22 Occ=0.000000D+00 E= 1.041176D+00 + MO Center= 4.1D-02, -2.8D-08, 1.4D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.338599 2 F py 21 -0.784725 2 F py + 12 -0.758011 1 C py 31 0.297012 4 H s + 34 -0.297012 5 H s 17 -0.260524 2 F py + 32 0.120549 4 H s 35 -0.120548 5 H s + 8 -0.060658 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.041205D+00 + MO Center= -4.1D-02, 2.8D-08, 1.4D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.338657 2 F px 20 -0.784725 2 F px + 11 -0.758334 1 C px 28 0.342865 3 H s + 16 -0.260521 2 F px 31 -0.171708 4 H s + 34 -0.171709 5 H s 29 0.139269 3 H s + 32 -0.069806 4 H s 35 -0.069806 5 H s + + Vector 24 Occ=0.000000D+00 E= 1.693419D+00 + MO Center= -5.6D-05, 1.9D-10, 9.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -3.003343 2 F s 10 2.737543 1 C s + 19 1.780106 2 F s 26 1.352571 2 F pz + 9 0.658000 1 C pz 13 0.484206 1 C pz + 28 -0.464482 3 H s 31 -0.464794 4 H s + 34 -0.464794 5 H s 22 -0.291160 2 F pz + + Vector 25 Occ=0.000000D+00 E= 2.189059D+00 + MO Center= -6.2D-03, -1.5D-08, -3.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.465278 4 H s 34 1.465278 5 H s + 28 1.453891 3 H s 10 -1.301014 1 C s + 30 -0.870121 4 H s 33 -0.870121 5 H s + 27 -0.862823 3 H s 23 0.466673 2 F s + 9 0.386542 1 C pz 5 -0.329152 1 C pz + + Vector 26 Occ=0.000000D+00 E= 2.206013D+00 + MO Center= -5.2D-01, -4.8D-07, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.534275 4 H s 34 -1.534276 5 H s + 30 -1.002673 4 H s 33 1.002674 5 H s + 32 -0.846118 4 H s 35 0.846119 5 H s + 8 -0.702829 1 C py 4 0.494421 1 C py + 12 0.115230 1 C py 25 0.053685 2 F py + + Vector 27 Occ=0.000000D+00 E= 2.206092D+00 + MO Center= 5.2D-01, 4.9D-07, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.777508 3 H s 27 -1.161277 3 H s + 29 -0.978055 3 H s 31 -0.879696 4 H s + 34 -0.879695 5 H s 7 -0.703245 1 C px + 30 0.575174 4 H s 33 0.575173 5 H s + 3 0.494665 1 C px 32 0.487234 4 H s + + Vector 28 Occ=0.000000D+00 E= 2.779132D+00 + MO Center= 2.0D-05, 1.2D-11, -1.1D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.664096 1 C pz 5 -1.306811 1 C pz + 10 1.068084 1 C s 13 -0.710248 1 C pz + 28 -0.426739 3 H s 31 -0.426750 4 H s + 34 -0.426750 5 H s 26 0.295200 2 F pz + 27 0.285410 3 H s 30 0.285423 4 H s + + Vector 29 Occ=0.000000D+00 E= 2.840099D+00 + MO Center= 1.5D-02, -2.2D-08, 5.5D-03, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.598790 1 C py 4 -1.258818 1 C py + 12 -1.100493 1 C py 30 -0.532164 4 H s + 33 0.532164 5 H s 31 0.417536 4 H s + 34 -0.417536 5 H s 32 0.365162 4 H s + 35 -0.365162 5 H s 25 0.046695 2 F py + + Vector 30 Occ=0.000000D+00 E= 2.840219D+00 + MO Center= -1.5D-02, 2.2D-08, 5.5D-03, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.598573 1 C px 3 -1.258722 1 C px + 11 -1.100571 1 C px 27 -0.614688 3 H s + 28 0.482538 3 H s 29 0.421348 3 H s + 30 0.307399 4 H s 33 0.307400 5 H s + 31 -0.241268 4 H s 34 -0.241269 5 H s + + Vector 31 Occ=0.000000D+00 E= 6.083909D+00 + MO Center= 2.5D-03, 1.6D-08, 1.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.412949 2 F py 17 -1.250990 2 F py + 25 -0.631065 2 F py 12 0.276504 1 C py + 31 -0.078595 4 H s 34 0.078595 5 H s + 8 -0.071236 1 C py 32 -0.064279 4 H s + 35 0.064279 5 H s 4 0.050627 1 C py + + Vector 32 Occ=0.000000D+00 E= 6.083925D+00 + MO Center= -2.5D-03, -1.6D-08, 1.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.412956 2 F px 16 -1.250990 2 F px + 24 -0.631087 2 F px 11 0.276573 1 C px + 28 -0.090721 3 H s 29 -0.074204 3 H s + 7 -0.071238 1 C px 3 0.050628 1 C px + 31 0.045467 4 H s 34 0.045467 5 H s + + Vector 33 Occ=0.000000D+00 E= 6.098646D+00 + MO Center= 1.3D-06, -1.1D-10, 1.4D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.446174 2 F pz 18 -1.256687 2 F pz + 26 -0.715007 2 F pz 23 0.341283 2 F s + 10 -0.319326 1 C s 13 -0.179035 1 C pz + 19 -0.158127 2 F s 9 0.085692 1 C pz + 5 -0.075738 1 C pz 29 0.029685 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.331020D+01 + MO Center= -3.0D-06, -3.8D-13, -1.3D-03, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.173141 1 C s 1 2.026011 1 C s + 10 -0.503257 1 C s 6 0.468658 1 C s + 29 0.100367 3 H s 32 0.100416 4 H s + 35 0.100416 5 H s 13 0.047401 1 C pz + 26 0.028719 2 F pz + + Vector 35 Occ=0.000000D+00 E= 6.671980D+01 + MO Center= -1.9D-07, 2.8D-14, 1.4D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -2.394457 2 F s 14 2.325824 2 F s + 23 -0.235720 2 F s 19 0.209429 2 F s + 10 0.167168 1 C s 26 0.072402 2 F pz + 13 0.048851 1 C pz 28 -0.033137 3 H s + 31 -0.033151 4 H s 34 -0.033151 5 H s + center of mass -------------- @@ -783,35 +971,37 @@ task dft property 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 0.000669 0.000334 0.000334 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.990887 -11.264047 -11.264047 21.537207 - + 2 2 0 0 -8.697129 -7.178947 -7.178947 5.660765 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000944 -0.000472 -0.000472 0.000000 2 0 2 0 -8.698443 -7.177862 -7.177862 5.657280 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -11.632428 -37.208906 -37.208906 62.785385 - + ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% NWChem CPHF Module ------------------ - - - + + + solvent parameters solvname_short: h2o solvname_long: water @@ -849,7 +1039,7 @@ task dft property 4 -0.97131916 1.68185613 -0.66140410 1.300 5 -0.97131916 -1.68185613 -0.66140410 1.300 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- 1 ( 22, 0 ) 0 @@ -858,9 +1048,9 @@ task dft property 4 ( 14, 0 ) 0 5 ( 14, 0 ) 0 number of -cosmo- surface points = 88 - molecular surface = 3.292 angstrom**2 - molecular volume = 1.878 angstrom**3 - G(cav/disp) = 0.876 kcal/mol + molecular surface = 65.836 angstrom**2 + molecular volume = 37.565 angstrom**3 + G(cav/disp) = 1.189 kcal/mol ...... end of -cosmo- initialization ...... @@ -874,7 +1064,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 2.029510710548904E-007 + SCF residual: 2.0295111443191895E-007 Iterative solution of linear equations @@ -883,15 +1073,15 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 16.5 + Start time 3.7 iter nsub residual time ---- ------ -------- --------- - 1 3 2.18D-01 18.1 - 2 6 5.89D-03 19.7 - 3 9 4.27D-04 21.3 - 4 12 2.06D-05 22.9 + 1 3 2.18D-01 4.2 + 2 6 5.89D-03 4.8 + 3 9 4.27D-04 5.4 + 4 12 2.06D-05 6.0 Wrote CPHF data to ./ch3f_notrans_cosmo_dat.shieldcphf @@ -903,8 +1093,8 @@ Iterative solution of linear equations -0.0018 0.0000 258.4031 Paramagnetic - -160.8461 -0.0000 -0.0696 - -0.0000 -160.8781 -0.0000 + -160.8460 -0.0000 -0.0696 + -0.0000 -160.8780 -0.0000 -0.0696 -0.0000 -68.8220 Total Shielding Tensor @@ -933,23 +1123,23 @@ Iterative solution of linear equations Paramagnetic 29.6553 -0.0000 -0.0932 - -0.0000 29.6521 -0.0000 - -0.0932 -0.0000 -75.8267 + -0.0000 29.6521 0.0000 + -0.0932 0.0000 -75.8267 Total Shielding Tensor - 495.9038 -0.0000 -0.0853 - -0.0000 495.8990 -0.0000 - -0.0853 -0.0000 418.1494 + 495.9039 -0.0000 -0.0853 + -0.0000 495.8990 0.0000 + -0.0853 0.0000 418.1494 - isotropic = 469.9840 - anisotropy = 38.8798 + isotropic = 469.9841 + anisotropy = 38.8799 Principal Components and Axis System 1 2 3 - 495.9039 495.8990 418.1493 + 495.9040 495.8990 418.1493 1 1.0000 0.0000 0.0011 - 2 -0.0000 1.0000 0.0000 + 2 -0.0000 1.0000 -0.0000 3 -0.0011 -0.0000 1.0000 @@ -957,8 +1147,8 @@ Iterative solution of linear equations Atom: 3 H Diamagnetic 35.4589 -0.0000 -6.1017 - -0.0000 22.8842 -0.0000 - -6.1017 -0.0000 28.6886 + -0.0000 22.8842 0.0000 + -6.1017 0.0000 28.6886 Paramagnetic -7.2693 0.0000 3.3321 @@ -1042,13 +1232,13 @@ Iterative solution of linear equations - Task times cpu: 20.6s wall: 23.0s - - + Task times cpu: 6.1s wall: 6.1s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1059,12 +1249,12 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 640 640 9.25e+05 4714 4.13e+05 247 0 1257 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 9.18e+07 5.17e+06 6.27e+07 2.36e+06 0.00e+00 1.01e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 529200 bytes - +calls: 743 743 2.10e+05 1829 1.13e+05 136 0 1872 +number of processes/call 1.01e+00 1.73e+00 1.05e+00 0.00e+00 0.00e+00 +bytes total: 2.62e+07 2.59e+06 1.75e+07 5.41e+03 0.00e+00 1.50e+04 +bytes remote: 5.22e+06 6.18e+05 5.10e+06 -4.39e+03 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 216800 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1073,18 +1263,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 29 50 + maximum number of blocks 29 51 current total bytes 0 0 - maximum total bytes 6805472 22511656 - maximum total K-bytes 6806 22512 - maximum total M-bytes 7 23 - - + maximum total bytes 1791224 22511624 + maximum total K-bytes 1792 22512 + maximum total M-bytes 2 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 @@ -1092,17 +1282,18 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, @@ -1113,4 +1304,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 20.6s wall: 23.0s + Total times cpu: 6.1s wall: 6.2s