diff --git a/QA/tests/carbon_fon/carbon_fon.out b/QA/tests/carbon_fon/carbon_fon.out index 05d97d8ff6..249100b406 100644 --- a/QA/tests/carbon_fon/carbon_fon.out +++ b/QA/tests/carbon_fon/carbon_fon.out @@ -1,5 +1,6 @@ - argument 1 = carbon_fon.nw - + argument 1 = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/carbon_fon/carbon_fon.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -59,26 +60,26 @@ task sodft energy - - - Northwest Computational Chemistry Package (NWChem) 6.3 + + + 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 -------------- @@ -94,29 +95,29 @@ task sodft energy Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Wed Apr 23 12:10:45 2014 + hostname = g1198 + program = /home/scicons/cascade/apps/nwchem-6.8/bin/LINUX64/nwchem + date = Tue Oct 3 18:48:30 2017 - compiled = Tue_Apr_22_14:35:59_2014 - source = /home/niri/nwchem/nwchem-tddft-grad-merge - nwchem branch = Development - nwchem revision = 25498 - ga revision = 10472 - input = carbon_fon.nw + compiled = Tue_Oct_03_10:04:36_2017 + source = /home/scicons/cascade/apps/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29529 + ga revision = N/A + input = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/carbon_fon/carbon_fon.nw prefix = carbon_fon. - data base = ./carbon_fon.db + data base = /scratch/carbon_fon.db status = startup - nproc = 4 - time left = -1s + nproc = 64 + time left = 168688s Memory information ------------------ - heap = 13107198 doubles = 100.0 Mbytes - stack = 13107195 doubles = 100.0 Mbytes + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428793 doubles = 400.0 Mbytes verify = yes @@ -125,39 +126,40 @@ task sodft energy Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /scratch + 0 scratch = /scratch + + + 0 ppn 16 + + NWChem Input Module ------------------- - - + + carbon ------ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + 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 - + Atomic Mass ----------- - + C 12.000000 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -166,17 +168,14 @@ task sodft energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry C 0.00000000 0.00000000 0.00000000 - - library name resolved from: environment - library file name is: - + Summary of "ao basis" -> "" (cartesian) @@ -186,14 +185,14 @@ task sodft energy * 6-31G on all atoms - + NWChem DFT Module ----------------- - - + + carbon - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -206,19 +205,19 @@ task sodft energy 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -242,7 +241,7 @@ task sodft energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -258,10 +257,10 @@ task sodft energy This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- PBE0 Method XC Functional @@ -269,7 +268,7 @@ task sodft energy PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -281,13 +280,13 @@ task sodft energy Grid pruning is: on Number of quadrature shells: 100 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. @@ -296,21 +295,21 @@ task sodft energy 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: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - + Schwarz screening/accCoul: 1.00D-09 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -37.66025415 - + Non-variational initial energy ------------------------------ @@ -319,59 +318,59 @@ task sodft energy 2-e energy = 13.156950 HOMO = -0.057689 LUMO = -0.057689 - - Time after variat. SCF: 0.1 + + Time after variat. SCF: 0.4 FON applied tr(P*S): 58.000000E-01 - Time prior to 1st pass: 0.1 + Time prior to 1st pass: 0.4 FON applied tr(P*S): 0.5800000E+01 - Grid_pts file = ./carbon_fon.gridpts.0 + Grid_pts file = /scratch/carbon_fon.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 1976 + Max. records in memory = 2 Max. recs in file = 15832045 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.92 12921758 + Heap Space remaining (MW): 6.79 6790074 Stack Space remaining (MW): 13.11 13107020 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -37.6025154415 -3.76D+01 3.57D-02 5.00D-02 0.2 + d= 0,ls=0.0,diis 1 -37.6025154470 -3.76D+01 3.57D-02 5.00D-02 0.4 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6195750930 -1.71D-02 9.81D-03 1.05D-02 0.3 + d= 0,ls=0.5,diis 2 -37.6195750985 -1.71D-02 9.81D-03 1.05D-02 0.4 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 3 -37.6228827566 -3.31D-03 2.16D-03 5.88D-04 0.3 + d= 0,ls=0.5,diis 3 -37.6228827566 -3.31D-03 2.16D-03 5.88D-04 0.5 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 4 -37.6230325236 -1.50D-04 1.01D-03 1.06D-04 0.4 + d= 0,ls=0.5,diis 4 -37.6230325236 -1.50D-04 1.01D-03 1.06D-04 0.5 FON applied tr(P*S): 0.5800000E+01 d= 0,ls=0.5,diis 5 -37.6230647162 -3.22D-05 3.05D-04 1.01D-05 0.5 FON applied tr(P*S): 0.5800000E+01 Resetting Diis - d= 0,ls=0.5,diis 6 -37.6230687060 -3.99D-06 1.05D-04 1.30D-06 0.6 + d= 0,ls=0.5,diis 6 -37.6230687060 -3.99D-06 1.05D-04 1.30D-06 0.5 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 7 -37.6230693098 -6.04D-07 4.94D-05 1.74D-07 0.7 + d= 0,ls=0.5,diis 7 -37.6230693098 -6.04D-07 4.94D-05 1.74D-07 0.5 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 8 -37.6230694064 -9.66D-08 1.57D-05 1.33D-08 0.7 + d= 0,ls=0.5,diis 8 -37.6230694064 -9.66D-08 1.57D-05 1.33D-08 0.5 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 9 -37.6230694193 -1.28D-08 5.28D-06 2.47D-09 0.8 + d= 0,ls=0.5,diis 9 -37.6230694193 -1.28D-08 5.28D-06 2.47D-09 0.6 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 10 -37.6230694214 -2.16D-09 2.17D-06 3.53D-10 0.9 + d= 0,ls=0.5,diis 10 -37.6230694214 -2.16D-09 2.17D-06 3.53D-10 0.6 FON applied tr(P*S): 0.5800000E+01 - Total DFT energy = -37.623069421743 + Total DFT energy = -37.623069421744 One electron energy = -49.815211977544 Coulomb energy = 17.150423353337 Exchange-Corr. energy = -4.958280797536 @@ -379,88 +378,97 @@ task sodft energy Numeric. integr. density = 5.800000001164 - Total iterative time = 0.9s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.048676D+01 - MO Center= -7.8D-18, 3.4D-17, 3.3D-17, r^2= 2.8D-02 + MO Center= 2.6D-18, 1.8D-18, 1.6D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.995426 1 C s - + 1 0.995426 1 C s 2 0.027493 1 C s + Vector 2 Occ=2.000000D+00 E=-6.461713D-01 - MO Center= -5.2D-17, -1.1D-15, 6.9D-15, r^2= 8.0D-01 + MO Center= -7.9D-17, -8.2D-19, 1.7D-17, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566775 1 C s 2 0.507571 1 C s 1 -0.232493 1 C s - + Vector 3 Occ=6.000000D-01 E=-2.397767D-01 - MO Center= -4.3D-16, 1.0D-15, -7.3D-15, r^2= 1.0D+00 + MO Center= 2.6D-17, 3.1D-16, 1.1D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.631185 1 C pz 9 0.481629 1 C pz - + 4 0.600286 1 C py 8 0.458052 1 C py + 5 0.212114 1 C pz 9 0.161855 1 C pz + 3 0.050342 1 C px 7 0.038414 1 C px + Vector 4 Occ=6.000000D-01 E=-2.397767D-01 - MO Center= 3.7D-16, 1.3D-16, -2.4D-18, r^2= 1.0D+00 + MO Center= 9.7D-17, -1.5D-17, 1.9D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.600286 1 C px 7 0.458074 1 C px - 4 0.217934 1 C py 8 0.166304 1 C py - + 3 0.620063 1 C px 7 0.473166 1 C px + 5 0.120205 1 C pz 4 -0.094475 1 C py + 9 0.091728 1 C pz 8 -0.072094 1 C py + Vector 5 Occ=6.000000D-01 E=-2.397767D-01 - MO Center= -2.5D-17, 6.8D-17, 1.1D-17, r^2= 1.0D+00 + MO Center= 2.5D-17, 3.4D-17, -1.0D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.593497 1 C py 8 0.452894 1 C py - 3 -0.214836 1 C px 7 -0.163940 1 C px - + 5 0.590266 1 C pz 9 0.450428 1 C pz + 4 -0.196467 1 C py 8 -0.149922 1 C py + 3 -0.144363 1 C px 7 -0.110163 1 C px + Vector 6 Occ=0.000000D+00 E= 4.798802D-01 - MO Center= 1.1D-16, 1.1D-15, 1.5D-16, r^2= 1.9D+00 + MO Center= -1.6D-16, -4.6D-17, 1.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.098652 1 C py 4 1.020602 1 C py - 9 -0.150040 1 C pz - + 9 0.794649 1 C pz 7 -0.751164 1 C px + 5 -0.738196 1 C pz 3 0.697800 1 C px + 8 -0.217798 1 C py 4 0.202326 1 C py + Vector 7 Occ=0.000000D+00 E= 4.798802D-01 - MO Center= -1.9D-15, 1.9D-16, 1.4D-16, r^2= 1.9D+00 + MO Center= -3.8D-15, 1.4D-15, -3.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.106985 1 C px 3 1.028343 1 C px - + 7 -0.819255 1 C px 3 0.761054 1 C px + 9 -0.688877 1 C pz 5 0.639938 1 C pz + 8 0.312123 1 C py 4 -0.289949 1 C py + Vector 8 Occ=0.000000D+00 E= 4.798802D-01 - MO Center= 5.2D-15, -1.3D-14, 8.8D-14, r^2= 1.9D+00 + MO Center= 4.2D-17, 5.1D-16, 1.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.101945 1 C pz 5 1.023648 1 C pz - 8 0.157314 1 C py - + 8 -1.048000 1 C py 4 0.973536 1 C py + 9 -0.370316 1 C pz 5 0.344004 1 C pz + 7 -0.087888 1 C px 3 0.081644 1 C px + Vector 9 Occ=0.000000D+00 E= 5.320112D-01 - MO Center= -3.3D-15, 1.1D-14, -8.8D-14, r^2= 1.8D+00 + MO Center= 3.8D-15, -2.0D-15, 2.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.650653 1 C s 6 -1.618143 1 C s + 1 -0.074894 1 C s + - - Task times cpu: 1.0s wall: 1.7s - - + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + carbon - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -471,7 +479,7 @@ task sodft energy Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -487,10 +495,10 @@ task sodft energy This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- PBE0 Method XC Functional @@ -498,7 +506,7 @@ task sodft energy PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -510,13 +518,13 @@ task sodft energy Grid pruning is: on Number of quadrature shells: 100 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. @@ -525,45 +533,45 @@ task sodft energy 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: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 - movecs_read: failing reading from ./carbon_fon.movecs + movecs_read: failing reading from /scratch/carbon_fon.movecs Duplicating RHF/ROHF vectors for UHF Loading old vectors from job with title : carbon - Time after variat. SCF: 1.0 + Time after variat. SCF: 0.6 FON applied tr(P*S): 29.000000E-01 - Time prior to 1st pass: 1.0 + Time prior to 1st pass: 0.6 FON applied tr(P*S): 0.5800000E+01 - Grid_pts file = ./carbon_fon.gridpts.0 + Grid_pts file = /scratch/carbon_fon.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 1976 + Max. records in memory = 2 Max. recs in file = 15832045 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.92 12921734 + Heap Space remaining (MW): 6.79 6790026 Stack Space remaining (MW): 13.11 13106996 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.5,diis 1 -37.6230694217 -3.76D+01 4.50D-07 1.56D-11 1.1 + d= 0,ls=0.5,diis 1 -37.6230694217 -3.76D+01 4.50D-07 1.56D-11 0.6 4.50D-07 1.56D-11 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6230694218 -5.62D-11 2.28D-07 2.92D-12 1.2 + d= 0,ls=0.5,diis 2 -37.6230694218 -5.62D-11 2.28D-07 2.92D-12 0.7 2.28D-07 2.92D-12 FON applied tr(P*S): 0.5800000E+01 @@ -577,131 +585,153 @@ carbon Numeric. integr. density = 5.800000001164 - Total iterative time = 0.3s - + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= 3.4D-17, -2.9D-17, 2.2D-17, r^2= 2.8D-02 + MO Center= -4.9D-21, 1.7D-19, -1.1D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.995426 1 C s - + 1 0.995426 1 C s 2 0.027493 1 C s + Vector 2 Occ=1.000000D+00 E=-6.461716D-01 - MO Center= -2.6D-16, -2.6D-16, 1.6D-15, r^2= 8.0D-01 + MO Center= -4.1D-17, -2.5D-16, -8.2D-17, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566774 1 C s 2 0.507571 1 C s 1 -0.232493 1 C s - + Vector 3 Occ=3.000000D-01 E=-2.397771D-01 - MO Center= -9.0D-17, 2.2D-16, -1.5D-15, r^2= 1.0D+00 + MO Center= 1.1D-17, 1.4D-16, 4.8D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.631175 1 C pz 9 0.481641 1 C pz - + 4 0.600276 1 C py 8 0.458062 1 C py + 5 0.212111 1 C pz 9 0.161859 1 C pz + 3 0.050341 1 C px 7 0.038414 1 C px + Vector 4 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= 2.3D-17, 9.8D-17, 1.3D-17, r^2= 1.0D+00 + MO Center= 3.4D-17, 1.3D-17, -4.4D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.616560 1 C py 8 0.470492 1 C py - + 5 0.492525 1 C pz 3 -0.380896 1 C px + 9 0.375842 1 C pz 7 -0.290659 1 C px + 4 -0.142093 1 C py 8 -0.108430 1 C py + Vector 5 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= 2.2D-16, -5.0D-17, -2.0D-17, r^2= 1.0D+00 + MO Center= -7.6D-18, 2.5D-18, -5.2D-18, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.620572 1 C px 7 0.473553 1 C px - + 3 0.510135 1 C px 7 0.389280 1 C px + 5 0.346817 1 C pz 9 0.264653 1 C pz + 4 -0.165331 1 C py 8 -0.126163 1 C py + Vector 6 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= 8.9D-16, -2.2D-15, 1.5D-14, r^2= 1.9D+00 + MO Center= -1.1D-16, -1.3D-15, -4.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.101940 1 C pz 5 1.023654 1 C pz - 8 0.157313 1 C py - + 8 -1.047996 1 C py 4 0.973542 1 C py + 9 -0.370314 1 C pz 5 0.344006 1 C pz + 7 -0.087888 1 C px 3 0.081644 1 C px + Vector 7 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -1.2D-15, -1.5D-16, 5.1D-17, r^2= 1.9D+00 + MO Center= 9.0D-16, -2.0D-16, 3.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.105933 1 C px 3 1.027366 1 C px - + 7 -1.021893 1 C px 3 0.949296 1 C px + 9 -0.386605 1 C pz 5 0.359140 1 C pz + 8 0.222308 1 C py 4 -0.206515 1 C py + Vector 8 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -1.2D-16, 1.0D-15, 1.5D-16, r^2= 1.9D+00 + MO Center= -4.3D-17, -3.1D-17, 9.7D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.095626 1 C py 4 1.017792 1 C py - 9 -0.163775 1 C pz 5 0.152140 1 C pz - + 9 -0.978036 1 C pz 5 0.908555 1 C pz + 7 0.437219 1 C px 3 -0.406158 1 C px + 8 0.308927 1 C py 4 -0.286981 1 C py + Vector 9 Occ=0.000000D+00 E= 5.320109D-01 - MO Center= 3.5D-16, 1.3D-15, -1.5D-14, r^2= 1.8D+00 + MO Center= -7.6D-16, 1.5D-15, 5.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.650653 1 C s 6 -1.618144 1 C s - - + 1 -0.074894 1 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= 3.4D-17, -2.9D-17, 2.2D-17, r^2= 2.8D-02 + MO Center= -5.4D-21, 1.7D-19, -1.1D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.995426 1 C s - + 1 0.995426 1 C s 2 0.027493 1 C s + Vector 2 Occ=1.000000D+00 E=-6.461716D-01 - MO Center= -2.6D-16, -2.6D-16, 1.6D-15, r^2= 8.0D-01 + MO Center= -4.5D-17, -2.5D-16, -8.4D-17, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566774 1 C s 2 0.507571 1 C s 1 -0.232493 1 C s - + Vector 3 Occ=3.000000D-01 E=-2.397771D-01 - MO Center= -9.0D-17, 2.2D-16, -1.5D-15, r^2= 1.0D+00 + MO Center= -8.1D-18, -9.7D-17, -3.4D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.631175 1 C pz 9 0.481641 1 C pz - + 4 0.600276 1 C py 8 0.458062 1 C py + 5 0.212111 1 C pz 9 0.161859 1 C pz + 3 0.050341 1 C px 7 0.038414 1 C px + Vector 4 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= 2.3D-17, 9.8D-17, 1.3D-17, r^2= 1.0D+00 + MO Center= 3.5D-17, 1.1D-17, -4.1D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.616560 1 C py 8 0.470492 1 C py - + 5 0.473249 1 C pz 3 -0.407665 1 C px + 9 0.361132 1 C pz 7 -0.311086 1 C px + 4 -0.133037 1 C py 8 -0.101519 1 C py + Vector 5 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= 2.2D-16, -5.0D-17, -2.0D-17, r^2= 1.0D+00 + MO Center= -1.1D-17, 3.9D-18, -8.5D-18, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.620572 1 C px 7 0.473553 1 C px - + 3 0.489008 1 C px 5 0.372691 1 C pz + 7 0.373158 1 C px 9 0.284398 1 C pz + 4 -0.172702 1 C py 8 -0.131788 1 C py + Vector 6 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= 8.9D-16, -2.2D-15, 1.5D-14, r^2= 1.9D+00 + MO Center= -1.1D-16, -1.4D-15, -4.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.101940 1 C pz 5 1.023654 1 C pz - 8 0.157313 1 C py - + 8 -1.047996 1 C py 4 0.973542 1 C py + 9 -0.370314 1 C pz 5 0.344006 1 C pz + 7 -0.087888 1 C px 3 0.081644 1 C px + Vector 7 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -1.2D-15, -1.5D-16, 5.1D-17, r^2= 1.9D+00 + MO Center= 5.5D-16, -7.9D-17, 9.3D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.105933 1 C px 3 1.027366 1 C px - + 7 -1.088034 1 C px 3 1.010738 1 C px + 9 -0.186201 1 C pz 5 0.172973 1 C pz + 8 0.157041 1 C py 4 -0.145884 1 C py + Vector 8 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -1.2D-16, 1.0D-15, 1.5D-16, r^2= 1.9D+00 + MO Center= -7.8D-17, -1.2D-16, 3.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.095626 1 C py 4 1.017792 1 C py - 9 -0.163775 1 C pz 5 0.152140 1 C pz - + 9 -1.035059 1 C pz 5 0.961527 1 C pz + 8 0.346692 1 C py 4 -0.322062 1 C py + 7 0.227175 1 C px 3 -0.211036 1 C px + Vector 9 Occ=0.000000D+00 E= 5.320109D-01 - MO Center= 3.5D-16, 1.3D-15, -1.5D-14, r^2= 1.8D+00 + MO Center= -3.6D-16, 1.4D-15, 3.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.650653 1 C s 6 -1.618144 1 C s - + 1 -0.074894 1 C s + alpha - beta orbital overlaps ----------------------------- @@ -709,31 +739,29 @@ carbon alpha 1 2 3 4 5 6 7 8 9 beta 1 2 3 4 5 6 7 8 9 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 0.999 0.999 1.000 0.980 0.980 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7300 (Exact = 0.0000) + - - Task times cpu: 0.3s wall: 0.9s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + carbon - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -745,10 +773,10 @@ carbon Spin-Orbit DFT -------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -764,10 +792,10 @@ carbon This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- PBE0 Method XC Functional @@ -775,7 +803,7 @@ carbon PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -787,13 +815,13 @@ carbon Grid pruning is: on Number of quadrature shells: 100 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. @@ -802,200 +830,195 @@ carbon 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: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -37.66025415 - tr(P*S): 0.6000000E+01 - - Read atomic ZORA corrections from ./carbon_fon.zora_so - - dft_zora_read_so: failed to open ./carbon_fon.zora_so - Generating atomic ZORA corrections - ---------------------------------- - - - Grid_pts file = ./carbon_fon.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 1976 - - - Wrote atomic ZORA corrections to ./carbon_fon.zora_so - + Loading old vectors from job with title : carbon - frac. electrons 5.80000000000000 vs 6 + frac. electrons 5.80000000000000 vs 6 tr(P*S): 0.5800000E+01 - Time prior to 1st pass: 2.0 + Time prior to 1st pass: 0.5 + + Grid_pts file = /scratch/carbon_fon.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 15832045 + tr(P*S): 0.5800000E+01 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.92 12921822 - Stack Space remaining (MW): 13.11 13106100 + Heap Space remaining (MW): 6.79 6790154 + Stack Space remaining (MW): 13.11 13106132 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.5,diis 1 -37.6456853094 -3.76D+01 1.03D-04 1.12D-05 2.1 - 1.03D-04 1.12D-05 + d= 0,ls=0.5,diis 1 -37.6230694218 -3.76D+01 7.88D-08 1.00D-12 0.5 + 7.88D-08 1.00D-12 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6456861260 -8.17D-07 1.40D-05 4.31D-08 2.3 - 1.40D-05 4.31D-08 - tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 3 -37.6456861473 -2.12D-08 5.09D-06 3.94D-09 2.4 - 5.09D-06 3.94D-09 - tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 4 -37.6456861507 -3.42D-09 1.47D-06 4.22D-10 2.5 - 1.47D-06 4.22D-10 + d= 0,ls=0.5,diis 2 -37.6230694218 -1.85D-12 3.87D-08 1.86D-13 0.6 + 3.87D-08 1.86D-13 - Total DFT energy = -37.645686151185 - One electron energy = -49.839589195613 - Coulomb energy = 17.152645086208 - Exchange-Corr. energy = -4.958742041780 - Nuclear repulsion energy = 0.000000000000 + Total SO-DFT energy = -37.623069421811 + One electron energy = -49.815198272848 + Coulomb energy = 17.150407500313 + Exchange-Corr. energy = -4.958278649276 + Nuclear repulsion energy = 0.000000000000 - Scaling correction = 0.009027616075 - - Numeric. integr. density = 5.800000001164 - - Total iterative time = 0.7s + Numeric. integr. density = 5.800000001164 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 2 Occ=1.000000D+00 E=-1.049213D+01 - MO Center= -4.4D-22, 3.9D-21, 5.3D-21, r^2= 1.4D-07 + + Vector 1 Occ=1.000000D+00 E=-1.048676D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 0.995496 -0.000609 1 C s - - Vector 3 Occ=1.000000D+00 E=-6.466567D-01 - MO Center= 1.4D-18, -9.3D-20, -7.5D-19, r^2= 4.7D-05 + 10 -0.995426 0.000000 1 C s 11 -0.027493 0.000000 1 C s + + Vector 2 Occ=1.000000D+00 E=-1.048676D+01 + MO Center= 5.0D-19, -1.8D-19, 8.4D-19, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.566212 -0.000271 1 C s 11 0.508092 -0.000243 1 C s - 10 -0.232236 0.000111 1 C s - - Vector 4 Occ=1.000000D+00 E=-6.466567D-01 - MO Center= 3.2D-16, 1.5D-16, 3.3D-16, r^2= 5.8D-01 + 1 -0.995426 0.000000 1 C s 2 -0.027493 0.000000 1 C s + + Vector 3 Occ=1.000000D+00 E=-6.461714D-01 + MO Center= -5.1D-17, 6.8D-17, -3.5D-17, r^2= 8.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 -0.481406 0.298067 1 C s 2 -0.431991 0.267471 1 C s - 1 0.197453 -0.122255 1 C s - - Vector 5 Occ=3.000000D-01 E=-2.398759D-01 - MO Center= 5.8D-18, -1.0D-25, 9.7D-21, r^2= 3.3D-01 + 6 0.566774 0.000000 1 C s 2 0.507572 0.000000 1 C s + 1 -0.232493 0.000000 1 C s + + Vector 4 Occ=1.000000D+00 E=-6.461714D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 14 0.368953 0.000000 1 C pz 4 0.000000 0.368953 1 C py - 3 -0.368953 0.000000 1 C px 18 0.281106 0.000000 1 C pz - 8 0.000000 0.281106 1 C py 7 -0.281106 0.000000 1 C px - - Vector 6 Occ=3.000000D-01 E=-2.398759D-01 - MO Center= 2.1D-19, 1.6D-23, -4.0D-17, r^2= 1.1D-01 + 15 0.566774 0.000000 1 C s 11 0.507572 0.000000 1 C s + 10 -0.232493 0.000000 1 C s + + Vector 5 Occ=3.000000D-01 E=-2.397768D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 -0.207915 -0.304792 1 C pz 13 0.304791 -0.207914 1 C py - 12 -0.207914 -0.304791 1 C px 9 -0.158410 -0.232221 1 C pz - 17 0.232221 -0.158410 1 C py 16 -0.158410 -0.232221 1 C px - - Vector 7 Occ=3.000000D-01 E=-2.396163D-01 - MO Center= 8.1D-18, -1.1D-19, -2.0D-19, r^2= 1.6D-01 + 13 -0.600274 0.000000 1 C py 17 -0.458064 0.000000 1 C py + 14 -0.212110 0.000000 1 C pz 18 -0.161859 0.000000 1 C pz + 12 -0.050341 0.000000 1 C px 16 -0.038415 0.000000 1 C px + + Vector 6 Occ=3.000000D-01 E=-2.397768D-01 + MO Center= -2.9D-18, -3.4D-17, -1.2D-17, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 14 -0.516314 0.000000 1 C pz 18 -0.394078 0.000000 1 C pz - 4 0.003527 0.264073 1 C py 3 -0.252242 -0.003527 1 C px - 8 0.002692 0.201554 1 C py 7 -0.192524 -0.002692 1 C px - - Vector 8 Occ=3.000000D-01 E=-2.396163D-01 - MO Center= -2.4D-17, -2.4D-18, -4.6D-17, r^2= 5.8D-02 + 4 -0.600274 0.000000 1 C py 8 -0.458064 0.000000 1 C py + 5 -0.212110 0.000000 1 C pz 9 -0.161859 0.000000 1 C pz + 3 -0.050341 0.000000 1 C px 7 -0.038415 0.000000 1 C px + + Vector 7 Occ=3.000000D-01 E=-2.397768D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 -0.136426 0.497964 1 C pz 9 -0.104127 0.380072 1 C pz - 13 0.253755 0.073177 1 C py 12 0.063249 -0.244210 1 C px - 17 0.193679 0.055853 1 C py 16 0.048275 -0.186394 1 C px - - Vector 9 Occ=3.000000D-01 E=-2.396163D-01 - MO Center= 1.6D-18, 2.3D-18, 2.3D-19, r^2= 6.1D-03 + 14 -0.523762 0.000000 1 C pz 18 -0.399679 0.000000 1 C pz + 12 0.329766 0.000000 1 C px 16 0.251642 0.000000 1 C px + 13 0.157419 0.000000 1 C py 17 0.120125 0.000000 1 C py + + Vector 8 Occ=3.000000D-01 E=-2.397768D-01 + MO Center= -4.2D-17, 3.8D-18, -8.8D-19, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 12 0.172988 -0.413327 1 C px 13 -0.409980 -0.168905 1 C py - 16 0.132033 -0.315473 1 C px 17 -0.312918 -0.128917 1 C py - - Vector 10 Occ=3.000000D-01 E=-2.396163D-01 - MO Center= -2.5D-16, 1.3D-16, 3.3D-17, r^2= 5.0D-01 + 3 -0.635844 0.000000 1 C px 7 -0.485208 0.000000 1 C px + 4 0.058085 0.000000 1 C py 8 0.044324 0.000000 1 C py + + Vector 9 Occ=3.000000D-01 E=-2.397768D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 0.395837 0.209946 1 C px 4 -0.209946 0.390557 1 C py - 7 0.302123 0.160242 1 C px 8 -0.160242 0.298094 1 C py - - Vector 11 Occ=0.000000D+00 E= 9.795211D-01 - MO Center= 5.8D-16, -2.9D-24, -3.4D-18, r^2= 6.3D-01 + 12 0.544586 0.000000 1 C px 16 0.415569 0.000000 1 C px + 14 0.297550 0.000000 1 C pz 18 0.227058 0.000000 1 C pz + 13 -0.150811 0.000000 1 C py 17 -0.115083 0.000000 1 C py + + Vector 10 Occ=3.000000D-01 E=-2.397768D-01 + MO Center= -2.5D-18, -1.7D-17, 4.8D-17, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 -0.643827 0.000000 1 C pz 8 0.000000 -0.643827 1 C py - 7 0.643827 0.000000 1 C px 14 0.597837 0.000000 1 C pz - 4 0.000000 0.597837 1 C py 3 -0.597837 0.000000 1 C px - - Vector 12 Occ=0.000000D+00 E= 9.795211D-01 - MO Center= 1.1D-17, -4.1D-22, 1.8D-15, r^2= 6.3D-01 + 5 -0.602230 0.000000 1 C pz 9 -0.459558 0.000000 1 C pz + 4 0.210121 0.000000 1 C py 8 0.160342 0.000000 1 C py + 3 0.031957 0.000000 1 C px + + Vector 11 Occ=0.000000D+00 E= 9.798801D-01 + MO Center= -2.3D-16, -2.8D-15, -9.8D-16, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 0.641394 -0.055925 1 C pz 17 0.055925 0.641394 1 C py - 16 0.641394 -0.055925 1 C px 5 -0.595578 0.051930 1 C pz - 13 -0.051930 -0.595577 1 C py 12 -0.595577 0.051930 1 C px - - Vector 13 Occ=0.000000D+00 E= 9.799518D-01 - MO Center= -9.5D-17, -1.5D-16, 8.3D-16, r^2= 3.4D-01 + 8 -1.047995 0.000000 1 C py 4 0.973544 0.000000 1 C py + 9 -0.370314 0.000000 1 C pz 5 0.344006 0.000000 1 C pz + 7 -0.087888 0.000000 1 C px 3 0.081644 0.000000 1 C px + + Vector 12 Occ=0.000000D+00 E= 9.798801D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -0.464219 -0.773603 1 C pz 5 0.431265 0.718686 1 C pz - 17 -0.392657 0.231031 1 C py 16 0.233188 0.380947 1 C px - 13 0.364782 -0.214631 1 C py 12 -0.216634 -0.353904 1 C px - - Vector 14 Occ=0.000000D+00 E= 9.799518D-01 - MO Center= 2.5D-16, -2.2D-18, -5.3D-18, r^2= 3.0D-01 + 17 1.047995 0.000000 1 C py 13 -0.973544 0.000000 1 C py + 18 0.370314 0.000000 1 C pz 14 -0.344006 0.000000 1 C pz + 16 0.087888 0.000000 1 C px 12 -0.081644 0.000000 1 C px + + Vector 13 Occ=0.000000D+00 E= 9.798801D-01 + MO Center= -5.9D-15, 5.5D-16, -1.7D-16, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 -0.902198 0.000000 1 C pz 14 0.838152 0.000000 1 C pz - 8 0.003937 0.455567 1 C py 7 -0.446632 -0.003937 1 C px - 4 -0.003658 -0.423226 1 C py 3 0.414926 0.003658 1 C px - - Vector 15 Occ=0.000000D+00 E= 9.799518D-01 - MO Center= 1.1D-16, 1.9D-15, 2.6D-16, r^2= 9.5D-01 + 7 -1.109585 0.000000 1 C px 3 1.030759 0.000000 1 C px + 8 0.104503 0.000000 1 C py 4 -0.097079 0.000000 1 C py + 9 -0.032403 0.000000 1 C pz 5 0.030101 0.000000 1 C pz + + Vector 14 Occ=0.000000D+00 E= 9.798801D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 0.045430 -0.779254 1 C px 8 0.779254 0.039435 1 C py - 3 -0.042205 0.723936 1 C px 4 -0.723936 -0.036636 1 C py - - Vector 16 Occ=0.000000D+00 E= 9.799518D-01 - MO Center= 1.9D-17, 6.1D-19, -1.0D-18, r^2= 1.6D-02 + 16 -1.110462 0.000000 1 C px 12 1.031573 0.000000 1 C px + 17 0.098820 0.000000 1 C py 13 -0.091800 0.000000 1 C py + + Vector 15 Occ=0.000000D+00 E= 9.798801D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.290620 0.724458 1 C px 17 0.721909 0.296045 1 C py - 12 0.269989 -0.673030 1 C px 13 -0.670661 -0.275029 1 C py - + 18 1.051550 0.000000 1 C pz 14 -0.976847 0.000000 1 C pz + 17 -0.367548 0.000000 1 C py 13 0.341437 0.000000 1 C py + 16 -0.047967 0.000000 1 C px 12 0.044559 0.000000 1 C px + + Vector 16 Occ=0.000000D+00 E= 9.798801D-01 + MO Center= -2.5D-16, -1.4D-15, 4.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -1.051174 0.000000 1 C pz 5 0.976497 0.000000 1 C pz + 8 0.365973 0.000000 1 C py 4 -0.339973 0.000000 1 C py + 7 0.065165 0.000000 1 C px 3 -0.060536 0.000000 1 C px + + Vector 17 Occ=0.000000D+00 E= 1.032011D+00 + MO Center= 6.4D-15, 3.6D-15, -2.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -1.650653 0.000000 1 C s 6 1.618144 0.000000 1 C s + 1 0.074894 0.000000 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.032011D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 -1.650653 0.000000 1 C s 15 1.618144 0.000000 1 C s + 10 0.074894 0.000000 1 C s + alpha - beta orbital overlaps ----------------------------- @@ -1009,15 +1032,15 @@ carbon Expectation value of S2: -------------------------- = 0.7300 (Exact = 0.0000) + - - Task times cpu: 1.4s wall: 2.1s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1028,32 +1051,38 @@ carbon ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1098 1098 3618 1811 936 0 0 349 -number of processes/call 1.19e+00 1.26e+00 1.12e+00 0.00e+00 0.00e+00 -bytes total: 1.34e+06 6.74e+05 6.22e+05 0.00e+00 0.00e+00 2.79e+03 -bytes remote: 2.47e+05 1.50e+05 1.57e+04 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 57680 bytes - +calls: 792 792 1812 760 575 0 0 153 +number of processes/call 3.73e+00 4.84e+00 3.63e+00 0.00e+00 0.00e+00 +bytes total: 6.24e+05 2.39e+05 2.21e+05 0.00e+00 0.00e+00 1.22e+03 +bytes remote: 1.77e+05 7.01e+04 5.83e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 40824 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 90, address 0xedc93d8: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xedc9440 + index for client space: 13370009 + total number of bytes: 50331760 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 22 58 - current total bytes 0 0 - maximum total bytes 1483344 22510328 - maximum total K-bytes 1484 22511 - maximum total M-bytes 2 23 - - + current number of blocks 1 0 + maximum number of blocks 21 55 + current total bytes 50331760 0 + maximum total bytes 50536800 22510040 + maximum total K-bytes 50537 22511 + maximum total M-bytes 51 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 @@ -1061,24 +1090,26 @@ 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 - ---------------------- + + 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, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - 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. S mith, 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. 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, + 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, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. 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. + A. T. Wong, Z. Zhang. - Total times cpu: 2.7s wall: 4.8s + Total times cpu: 0.6s wall: 1.0s