From 3d80d02d1e3cc6fa45ce5caecd03fdb586a1ae99 Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Wed, 11 Sep 2013 19:49:13 +0000 Subject: [PATCH] HvD: Updating baselines in response to the addition of the SCS-MP2 capability. --- .../Ar_scf-mp2_cc-vqz/Ar_scf-mp2_cc-vqz.out | 314 ++-- .../He_scf-mp2_cc-vqz/He_scf-mp2_cc-vqz.out | 236 +-- .../Ne_scf-mp2_cc-vqz/Ne_scf-mp2_cc-vqz.out | 283 ++-- QA/tests/auh2o/auh2o.out | 327 ++-- QA/tests/oniom1/oniom1.out | 1448 +++++++++-------- 5 files changed, 1363 insertions(+), 1245 deletions(-) diff --git a/QA/tests/Ar_scf-mp2_cc-vqz/Ar_scf-mp2_cc-vqz.out b/QA/tests/Ar_scf-mp2_cc-vqz/Ar_scf-mp2_cc-vqz.out index 4259ec9b2b..c34bed8556 100644 --- a/QA/tests/Ar_scf-mp2_cc-vqz/Ar_scf-mp2_cc-vqz.out +++ b/QA/tests/Ar_scf-mp2_cc-vqz/Ar_scf-mp2_cc-vqz.out @@ -1,3 +1,4 @@ +All connections between all procs tested: SUCCESS argument 1 = Ar_scf-mp2_cc-vqz.nw @@ -116,7 +117,7 @@ task rimp2 energy - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -124,7 +125,7 @@ task rimp2 energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -149,19 +150,21 @@ task rimp2 energy Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Tue Oct 26 20:12:02 2010 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 10 19:37:44 2013 - compiled = Tue_Oct_26_14:47:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = Ar_scf-mp2_cc-vqz.nw - prefix = Ar_scf-mp2_cc-vqz. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.db - status = startup - nproc = 4 - time left = -1s + compiled = Tue_Sep_10_14:29:07_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + nwchem branch = Development + nwchem revision = 24566 + ga revision = 10418 + input = Ar_scf-mp2_cc-vqz.nw + prefix = Ar_scf-mp2_cc-vqz. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.db + status = startup + nproc = 4 + time left = -1s @@ -179,8 +182,8 @@ task rimp2 energy Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -225,8 +228,8 @@ task rimp2 energy geometry Ar 0.00000000 0.00000000 0.00000000 - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: @@ -349,7 +352,7 @@ task rimp2 energy charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs use symmetry = F symmetry adapt = F @@ -362,7 +365,7 @@ task rimp2 energy - Forming initial guess at 0.2s + Forming initial guess at 1.2s Superposition of Atomic Density Guess @@ -380,7 +383,7 @@ task rimp2 energy LUMO = 0.387054 - Starting SCF solution at 1.2s + Starting SCF solution at 2.3s @@ -393,9 +396,9 @@ task rimp2 energy ---------------------------------------------- - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 14 Max. records in file = 20842 + Max. records in memory = 14 Max. records in file = 7770 No. of bits per label = 8 No. of bits per value = 64 @@ -414,8 +417,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Final RHF results ------------------ - Total SCF energy = -526.816780174632 - One-electron energy = -728.242846915150 + Total SCF energy = -526.816780174633 + One-electron energy = -728.242846915151 Two-electron energy = 201.426066740518 Nuclear repulsion energy = 0.000000000000 @@ -450,130 +453,137 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.232192D+01 - MO Center= -2.5D-16, -9.0D-17, 3.1D-16, r^2= 5.6D-02 + MO Center= 1.7D-16, 1.8D-16, 4.9D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.970091 1 Ar s Vector 3 Occ=2.000000D+00 E=-9.571204D+00 - MO Center= 1.3D-17, 4.2D-17, 1.3D-17, r^2= 4.9D-02 + MO Center= -1.7D-16, -4.0D-17, 5.8D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.950389 1 Ar py 7 -0.294033 1 Ar px + 7 0.935692 1 Ar px 8 0.297236 1 Ar py + 9 -0.175226 1 Ar pz Vector 4 Occ=2.000000D+00 E=-9.571204D+00 - MO Center= 1.7D-16, 5.2D-17, 3.6D-17, r^2= 4.9D-02 + MO Center= 2.9D-18, 1.5D-17, 1.8D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.928383 1 Ar px 8 0.302173 1 Ar py - 9 0.203397 1 Ar pz + 9 0.725244 1 Ar pz 8 -0.601454 1 Ar py + 7 0.326876 1 Ar px Vector 5 Occ=2.000000D+00 E=-9.571204D+00 - MO Center= 7.3D-17, 2.5D-18, -3.8D-16, r^2= 4.9D-02 + MO Center= 2.5D-17, -1.1D-16, -9.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.973820 1 Ar pz 7 -0.214997 1 Ar px + 8 0.737887 1 Ar py 9 0.661733 1 Ar pz Vector 6 Occ=2.000000D+00 E=-1.277185D+00 - MO Center= -2.5D-16, 4.6D-16, 3.6D-16, r^2= 6.6D-01 + MO Center= 7.4D-16, -1.1D-15, 2.0D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.682900 1 Ar s 3 0.607664 1 Ar s 6 0.283417 1 Ar s 4 0.273118 1 Ar s Vector 7 Occ=2.000000D+00 E=-5.908556D-01 - MO Center= -5.2D-17, 3.3D-16, -6.1D-16, r^2= 9.3D-01 + MO Center= 3.8D-17, -3.6D-16, -2.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.489044 1 Ar pz 15 0.402359 1 Ar pz - 12 0.254576 1 Ar pz 21 0.207869 1 Ar pz + 17 0.396505 1 Ar py 14 0.326223 1 Ar py + 16 0.282763 1 Ar px 13 0.232642 1 Ar px + 11 0.206404 1 Ar py 20 0.168536 1 Ar py Vector 8 Occ=2.000000D+00 E=-5.908556D-01 - MO Center= -7.8D-16, 1.0D-16, -8.8D-17, r^2= 9.3D-01 + MO Center= -6.6D-16, -5.0D-16, -2.3D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.347531 1 Ar px 17 -0.344999 1 Ar py - 13 0.285930 1 Ar px 14 -0.283846 1 Ar py - 10 0.180910 1 Ar px 11 -0.179592 1 Ar py + 18 0.474474 1 Ar pz 15 0.390372 1 Ar pz + 12 0.246991 1 Ar pz 21 0.201676 1 Ar pz Vector 9 Occ=2.000000D+00 E=-5.908556D-01 - MO Center= 1.9D-17, -5.1D-16, 4.7D-17, r^2= 9.3D-01 + MO Center= -1.0D-15, 5.7D-16, 2.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.346626 1 Ar py 16 0.346256 1 Ar px - 14 0.285186 1 Ar py 13 0.284881 1 Ar px - 11 0.180439 1 Ar py 10 0.180246 1 Ar px + 16 0.396903 1 Ar px 13 0.326551 1 Ar px + 17 -0.266650 1 Ar py 14 -0.219385 1 Ar py + 10 0.206611 1 Ar px 19 0.168705 1 Ar px Vector 10 Occ=0.000000D+00 E= 3.870539D-01 - MO Center= -6.2D-16, -1.9D-15, 2.5D-15, r^2= 3.8D+00 + MO Center= -4.4D-17, 6.6D-16, 7.4D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.506606 1 Ar py 17 -1.136347 1 Ar py - 11 -0.390125 1 Ar py 8 -0.299657 1 Ar py + 21 1.066574 1 Ar pz 20 0.876671 1 Ar py + 18 -0.804457 1 Ar pz 17 -0.661223 1 Ar py + 19 0.604764 1 Ar px 16 -0.456139 1 Ar px + 12 -0.276182 1 Ar pz 11 -0.227008 1 Ar py + 9 -0.212137 1 Ar pz 8 -0.174366 1 Ar py Vector 11 Occ=0.000000D+00 E= 3.870539D-01 - MO Center= -6.9D-16, -6.9D-16, 7.9D-16, r^2= 3.8D+00 + MO Center= 1.2D-15, 7.6D-16, -1.6D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.502755 1 Ar px 16 -1.133443 1 Ar px - 10 -0.389127 1 Ar px 7 -0.298891 1 Ar px + 19 1.264561 1 Ar px 16 -0.953786 1 Ar px + 20 -0.819048 1 Ar py 17 0.617761 1 Ar py + 10 -0.327449 1 Ar px 7 -0.251516 1 Ar px + 11 0.212086 1 Ar py 8 0.162905 1 Ar py Vector 12 Occ=0.000000D+00 E= 3.870539D-01 - MO Center= -1.7D-15, -1.2D-15, 1.0D-15, r^2= 3.8D+00 + MO Center= 5.3D-15, 8.7D-15, -6.5D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.503086 1 Ar pz 18 -1.133693 1 Ar pz - 12 -0.389213 1 Ar pz 9 -0.298957 1 Ar pz + 21 1.064130 1 Ar pz 20 -0.912404 1 Ar py + 18 -0.802613 1 Ar pz 17 0.688175 1 Ar py + 19 -0.554093 1 Ar px 16 0.417921 1 Ar px + 12 -0.275549 1 Ar pz 11 0.236260 1 Ar py + 9 -0.211651 1 Ar pz 8 0.181473 1 Ar py Vector 13 Occ=0.000000D+00 E= 4.783213D-01 - MO Center= -8.0D-16, 1.5D-15, -1.2D-15, r^2= 2.4D+00 + MO Center= -1.9D-15, -4.1D-15, -4.9D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.670102 1 Ar s 6 -2.290135 1 Ar s 4 -0.561317 1 Ar s 2 -0.335655 1 Ar s Vector 14 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= 6.2D-16, 8.1D-18, -5.1D-16, r^2= 1.4D+00 + MO Center= -3.4D-15, -3.7D-15, 8.9D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.756953 1 Ar d 1 22 0.484567 1 Ar d -2 - 26 -0.283323 1 Ar d 2 35 0.157757 1 Ar d 1 + 23 0.801825 1 Ar d -1 25 -0.477677 1 Ar d 1 + 33 0.167109 1 Ar d -1 Vector 15 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= 9.2D-16, 8.3D-16, -2.5D-15, r^2= 1.4D+00 + MO Center= 1.6D-15, -6.5D-16, 2.6D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.815767 1 Ar d -1 22 -0.372464 1 Ar d -2 - 25 0.275813 1 Ar d 1 33 0.170015 1 Ar d -1 + 25 0.769357 1 Ar d 1 23 0.465740 1 Ar d -1 + 22 -0.279631 1 Ar d -2 35 0.160342 1 Ar d 1 Vector 16 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= 9.2D-17, -7.2D-17, 2.4D-16, r^2= 1.4D+00 + MO Center= 1.5D-15, 3.6D-16, 3.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.693832 1 Ar d -2 23 0.463554 1 Ar d -1 - 25 -0.437505 1 Ar d 1 + 22 0.899804 1 Ar d -2 25 0.243284 1 Ar d 1 + 32 0.187529 1 Ar d -2 Vector 17 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= 1.7D-15, 6.5D-16, 9.6D-17, r^2= 1.4D+00 + MO Center= 2.0D-16, 1.3D-16, -6.5D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.893342 1 Ar d 2 25 0.217810 1 Ar d 1 - 36 0.186182 1 Ar d 2 22 0.181902 1 Ar d -2 + 26 0.699712 1 Ar d 2 24 0.630876 1 Ar d 0 Vector 18 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= 1.2D-15, 1.9D-16, -2.5D-16, r^2= 1.4D+00 + MO Center= -9.7D-16, 6.1D-16, -2.4D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.941236 1 Ar d 0 34 0.196164 1 Ar d 0 + 24 0.691909 1 Ar d 0 26 -0.625722 1 Ar d 2 Vector 19 Occ=0.000000D+00 E= 1.801601D+00 - MO Center= 1.0D-15, -3.5D-15, 9.5D-16, r^2= 1.1D+00 + MO Center= 1.6D-15, 1.4D-15, -1.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.037607 1 Ar d -1 23 -0.905849 1 Ar d -1 - 27 0.443742 1 Ar d -2 30 0.389082 1 Ar d 1 - 22 -0.387394 1 Ar d -2 25 -0.339675 1 Ar d 1 - 31 -0.168313 1 Ar d 2 33 0.160513 1 Ar d -1 + 30 0.894950 1 Ar d 1 25 -0.781306 1 Ar d 1 + 28 -0.653684 1 Ar d -1 23 0.570677 1 Ar d -1 + 27 -0.465791 1 Ar d -2 22 0.406643 1 Ar d -2 center of mass @@ -612,7 +622,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -8.671720 0.000000 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -637,23 +647,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 local mem= 6.55D+07 global mem= 6.55D+07 local disk= 5.37D+08 - 1 passes of 9: 2217770 38953 213039. + 1 passes of 9: 2366448 38953 213039. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.4s -Node 0 wrote 1.7 Mb in 0.0 s Agg I/O rate: 2357.6 Mb/s - Done moints_semi at 4.7s - Done maket at 4.7s - Done multipass loop at 4.7s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 3.5s +Node 0 wrote 1.7 Mb in 0.0 s Agg I/O rate: 3886.9 Mb/s + Done moints_semi at 5.9s + Done maket at 5.9s + Done multipass loop at 5.9s ------------------------------------------- - SCF energy -526.816780174632 + SCF energy -526.816780174633 Correlation energy -0.293668438854 Singlet pairs -0.182251151952 Triplet pairs -0.111417286902 Total MP2 energy -527.110448613487 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.074278191268 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.219390247586 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.288027694193 + Total SCS-MP2 energy -527.104807868826 + --------------------------------------------------- + ----------------------- Performance information ----------------------- @@ -663,15 +685,15 @@ Node 0 wrote 1.7 Mb in 0.0 s Agg I/O rate: 2357.6 Mb/s Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 2.1 2.2 2.2 2.2 2.2 2.2 2.2 0.0 0.0 0.0 -mp2: make 1 1 1 2.80E-2 3.02E-2 3.30E-2 3.48E-2 3.48E-2 3.48E-2 3.48E-2 0.0 0.0 0.0 -mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5 2.5 0.0 0.0 0.0 +mp2: moin 1 1 1 2.1 2.1 2.2 2.4 2.4 2.4 2.4 0.0 0.0 0.0 +mp2: make 1 1 1 2.50E-2 2.62E-2 2.70E-2 3.11E-2 3.11E-2 3.12E-2 3.12E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 2.2 2.3 2.5 2.6 2.6 2.6 2.6 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 1.20D-06s - Task times cpu: 4.5s wall: 4.7s + Task times cpu: 4.6s wall: 4.9s NWChem Input Module @@ -690,8 +712,8 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs use symmetry = F symmetry adapt = F @@ -706,7 +728,7 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5 The SCF is already converged - Total SCF energy = -526.816780174632 + Total SCF energy = -526.816780174633 Direct MP2 ---------- @@ -715,33 +737,33 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5 Block length: 32 Active occupied range: 1 - 9 Active virtual range: 10 - 59 - MO coefficients read from: /home/d3y133/nwchem-relea + MO coefficients read from: /home/d3y133/nwchem-dev/n Operator matrices in core: 45 AO passes required: 1 Use AO Integral blocking Twofold algorithm used - Pass: 1 Index range: 1 - 9 Time: 2.08 + Pass: 1 Index range: 1 - 9 Time: 2.12 ------------------------------------------- - SCF energy -526.816780174632 + SCF energy -526.816780174633 Correlation energy -0.293668438854 Total MP2 energy -527.110448613487 ------------------------------------------- - Total MP2 time: 2.19 + Total MP2 time: 2.26 - Task times cpu: 2.2s wall: 2.2s + Task times cpu: 2.3s wall: 2.3s NWChem Input Module ------------------- - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: Basis "cc-pVQZ-RI" -> "" (spherical) ----- @@ -846,8 +868,8 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs use symmetry = F symmetry adapt = F @@ -862,7 +884,7 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5 The SCF is already converged - Total SCF energy = -526.816780174632 + Total SCF energy = -526.816780174633 NWChem RI-MP2 Module -------------------- @@ -870,7 +892,7 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5 SCF Reference Information: - File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs' + File: '/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs' Title: '' Size (AOxMO): 59 x 59 Total Occ: 18.00 @@ -889,49 +911,49 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5 Type of storage for MO integrals 'EAF library' Transformation block size 9, requiring 1 integral passes. - XForm_3cInts: Completed 1: 9 pass. @Tue Oct 26 20:12:09 2010 + XForm_3cInts: Completed 1: 9 pass. @Tue Sep 10 19:37:52 2013 Energy evaluation using block sizes 9 9 - RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Tue Oct 26 20:12:09 2010 - RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Tue Oct 26 20:12:09 2010 - RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Tue Oct 26 20:12:09 2010 - RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Tue Oct 26 20:12:09 2010 + RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Tue Sep 10 19:37:52 2013 + RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Tue Sep 10 19:37:52 2013 + RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Tue Sep 10 19:37:52 2013 + RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Tue Sep 10 19:37:52 2013 ------------------------------------------- - SCF energy -526.816780174632 + SCF energy -526.816780174633 Correlation energy -0.293663610036 - Total MP2 energy -527.110443784668 + Total MP2 energy -527.110443784669 ------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 4.00D-07 seconds/call + Timer overhead = 2.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.28 0.34 0.37 0.39 0.39 0.39 0.39 0.0 0.0 0.0 -3c integr 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 -Energy 1 1 1 9.00E-3 9.50E-3 1.00E-2 1.11E-2 1.11E-2 1.11E-2 1.11E-2 0.0 0.0 0.0 -3c integr 1 1 1 9.30E-2 0.11 0.14 9.38E-2 0.12 0.14 0.14 0.0 0.0 0.0 -First 2/3 3 3 3 2.00E-3 2.00E-3 2.00E-3 1.61E-3 2.19E-3 2.43E-3 8.10E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 3.00E-3 3.00E-3 3.00E-3 3.50E-3 3.51E-3 3.51E-3 3.51E-3 0.0 0.0 0.0 -Write 3c 1 1 1 0.0 5.00E-4 1.00E-3 3.73E-4 4.75E-4 5.23E-4 5.23E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 0.0 0.0 0.0 1.32E-4 1.72E-4 1.90E-4 1.90E-4 0.0 0.0 0.0 -Fitting b 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.47E-2 2.47E-2 2.47E-2 2.47E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 2.40E-2 8.32E-2 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 -Form 4ci 1 1 1 7.00E-3 7.75E-3 8.00E-3 7.83E-3 7.83E-3 7.83E-3 7.83E-3 0.0 0.0 0.0 -Form A & 1 1 1 0.0 0.0 0.0 9.12E-4 9.29E-4 9.35E-4 9.35E-4 0.0 0.0 0.0 -Denominat 1 1 1 0.0 0.0 0.0 4.66E-4 4.66E-4 4.67E-4 4.67E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 2.48E-5 2.95E-4 5.22E-4 5.22E-4 0.0 0.0 0.0 +Overall 1 1 1 0.23 0.28 0.35 0.47 0.47 0.47 0.47 0.0 0.0 0.0 +3c integr 1 1 1 0.12 0.15 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +Energy 1 1 1 6.00E-3 1.40E-2 1.90E-2 4.36E-2 4.36E-2 4.36E-2 4.36E-2 0.0 0.0 0.0 +3c integr 1 1 1 0.12 0.14 0.18 0.12 0.14 0.18 0.18 0.0 0.0 0.0 +First 2/3 3 3 3 2.00E-3 2.50E-3 3.00E-3 1.72E-3 2.22E-3 2.41E-3 8.03E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 0.0 2.75E-3 6.00E-3 5.20E-3 5.21E-3 5.24E-3 5.24E-3 0.0 0.0 0.0 +Write 3c 1 1 1 0.0 0.0 0.0 3.23E-4 3.97E-4 4.33E-4 4.33E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 0.0 0.0 5.29E-5 6.54E-5 7.10E-5 7.10E-5 0.0 0.0 0.0 +Fitting b 1 1 1 1.50E-2 1.75E-2 2.00E-2 3.52E-2 3.52E-2 3.52E-2 3.52E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 0.0 2.80E-2 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +Form 4ci 1 1 1 4.00E-3 6.00E-3 8.00E-3 8.38E-3 8.38E-3 8.38E-3 8.38E-3 0.0 0.0 0.0 +Form A & 1 1 1 0.0 6.25E-3 1.10E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +Denominat 1 1 1 0.0 2.50E-4 1.00E-3 4.67E-4 4.90E-4 5.25E-4 5.25E-4 0.0 0.0 0.0 +Pair Ener 1 1 1 0.0 1.00E-3 2.00E-3 6.02E-3 6.03E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 6.40D-06s + with a timing overhead of 3.20D-06s - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 0.4s wall: 0.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -942,11 +964,11 @@ Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 2.48E-5 2.95E-4 5.22E-4 5 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 110 110 1.27e+04 7246 1.54e+04 0 0 153 -number of processes/call 1.04e+00 1.18e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 5.09e+06 3.24e+06 5.04e+06 0.00e+00 0.00e+00 1.22e+03 -bytes remote: 1.99e+06 1.36e+06 3.28e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3046808 bytes +calls: 110 110 1.28e+04 7360 1.60e+04 15 0 176 +number of processes/call 1.05e+00 1.20e+00 1.00e+00 1.27e+00 0.00e+00 +bytes total: 4.79e+06 3.23e+06 7.19e+06 2.25e+05 0.00e+00 1.41e+03 +bytes remote: 1.90e+06 1.27e+06 4.53e+06 -2.00e+04 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 965000 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -957,10 +979,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 23 22 current total bytes 0 0 - maximum total bytes 7364192 49292568 + maximum total bytes 7364192 49292776 maximum total K-bytes 7365 49293 maximum total M-bytes 8 50 - #avail 536870912.000000 NWChem Input Module @@ -985,18 +1006,25 @@ MA usage statistics: 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, 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, + 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, 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, 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. + 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: 7.1s wall: 7.3s + Total times cpu: 7.3s wall: 8.7s + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 diff --git a/QA/tests/He_scf-mp2_cc-vqz/He_scf-mp2_cc-vqz.out b/QA/tests/He_scf-mp2_cc-vqz/He_scf-mp2_cc-vqz.out index ef964614a2..b302c154b7 100644 --- a/QA/tests/He_scf-mp2_cc-vqz/He_scf-mp2_cc-vqz.out +++ b/QA/tests/He_scf-mp2_cc-vqz/He_scf-mp2_cc-vqz.out @@ -1,3 +1,4 @@ +All connections between all procs tested: SUCCESS argument 1 = He_scf-mp2_cc-vqz.nw @@ -70,7 +71,7 @@ task rimp2 energy - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -78,7 +79,7 @@ task rimp2 energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -103,19 +104,21 @@ task rimp2 energy Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Tue Oct 26 20:11:58 2010 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 10 19:37:40 2013 - compiled = Tue_Oct_26_14:47:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = He_scf-mp2_cc-vqz.nw - prefix = He_scf-mp2_cc-vqz. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.db - status = startup - nproc = 4 - time left = -1s + compiled = Tue_Sep_10_14:29:07_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + nwchem branch = Development + nwchem revision = 24566 + ga revision = 10418 + input = He_scf-mp2_cc-vqz.nw + prefix = He_scf-mp2_cc-vqz. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.db + status = startup + nproc = 4 + time left = -1s @@ -133,8 +136,8 @@ task rimp2 energy Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -179,8 +182,8 @@ task rimp2 energy geometry He 0.00000000 0.00000000 0.00000000 - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: @@ -242,7 +245,7 @@ task rimp2 energy charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs use symmetry = F symmetry adapt = F @@ -255,7 +258,7 @@ task rimp2 energy - Forming initial guess at 0.1s + Forming initial guess at 1.1s Superposition of Atomic Density Guess @@ -273,7 +276,7 @@ task rimp2 energy LUMO = 0.496529 - Starting SCF solution at 0.1s + Starting SCF solution at 1.1s @@ -289,9 +292,9 @@ task rimp2 energy #quartets = 1.540D+03 #integrals = 1.511D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20842 + Max. records in memory = 2 Max. records in file = 7770 No. of bits per label = 8 No. of bits per value = 64 @@ -334,79 +337,78 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-9.178488D-01 - MO Center= -4.1D-19, -1.8D-17, 8.5D-18, r^2= 3.3D-01 + MO Center= 7.6D-19, 5.9D-18, -1.3D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.453050 1 He s 2 0.308472 1 He s 4 0.238885 1 He s 1 0.160025 1 He s Vector 2 Occ=0.000000D+00 E= 4.965287D-01 - MO Center= 9.2D-17, -4.0D-18, -1.1D-17, r^2= 1.8D+00 + MO Center= 3.3D-19, -1.2D-16, -1.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.690392 1 He s 3 -1.345015 1 He s Vector 3 Occ=0.000000D+00 E= 1.089885D+00 - MO Center= -2.4D-17, 2.2D-17, 1.8D-17, r^2= 6.9D-01 + MO Center= -2.7D-17, 8.2D-18, -9.4D-19, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.058165 1 He py 13 -0.313429 1 He pz - 9 -0.168345 1 He py + 11 1.103341 1 He px 8 -0.175532 1 He px Vector 4 Occ=0.000000D+00 E= 1.089885D+00 - MO Center= -1.6D-16, 1.6D-17, 3.1D-17, r^2= 6.9D-01 + MO Center= -1.7D-17, -5.1D-17, 1.4D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.084357 1 He px 13 -0.200331 1 He pz - 8 -0.172512 1 He px + 13 1.102780 1 He pz 10 -0.175443 1 He pz Vector 5 Occ=0.000000D+00 E= 1.089885D+00 - MO Center= -2.9D-17, -6.5D-17, -6.8D-17, r^2= 6.9D-01 + MO Center= 7.0D-18, 1.6D-16, -6.3D-17, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.039106 1 He pz 12 0.310239 1 He py - 11 0.205237 1 He px 10 -0.165313 1 He pz + 12 1.102448 1 He py 9 -0.175390 1 He py Vector 6 Occ=0.000000D+00 E= 2.783494D+00 - MO Center= -1.7D-17, 1.3D-17, -7.2D-17, r^2= 7.4D-01 + MO Center= -1.7D-17, -7.1D-17, 4.5D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.658864 1 He s 2 -1.797183 1 He s 4 -1.115477 1 He s Vector 7 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= 8.2D-18, 1.6D-17, 7.0D-18, r^2= 4.2D-01 + MO Center= 5.5D-17, -8.6D-18, -5.3D-18, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.755795 1 He d -1 19 0.684551 1 He d -2 - 23 -0.234161 1 He d 2 + 22 0.787984 1 He d 1 21 0.389140 1 He d 0 + 20 0.352083 1 He d -1 19 0.344782 1 He d -2 + 23 -0.305919 1 He d 2 Vector 8 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= -1.3D-17, -1.2D-16, 3.0D-17, r^2= 4.2D-01 + MO Center= 5.5D-17, 1.4D-17, 4.5D-17, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.021190 1 He d 1 19 -0.235175 1 He d -2 + 20 0.966541 1 He d -1 23 0.260445 1 He d 2 + 22 -0.245363 1 He d 1 19 -0.215001 1 He d -2 Vector 9 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= -5.6D-18, -2.6D-17, -4.8D-17, r^2= 4.2D-01 + MO Center= -2.2D-17, -4.5D-17, 1.4D-16, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.763570 1 He d -2 20 -0.635874 1 He d -1 - 23 0.282756 1 He d 2 22 0.202693 1 He d 1 + 19 0.864112 1 He d -2 21 -0.561435 1 He d 0 Vector 10 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= 8.2D-17, -9.2D-17, -3.1D-17, r^2= 4.2D-01 + MO Center= 1.1D-16, 1.7D-16, 2.8D-17, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.900364 1 He d 2 21 -0.429877 1 He d 0 - 20 0.321593 1 He d -1 + 23 0.934685 1 He d 2 21 0.375809 1 He d 0 + 19 0.181253 1 He d -2 22 0.175630 1 He d 1 + 20 -0.173795 1 He d -1 Vector 11 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= 2.7D-18, -2.8D-17, -3.9D-17, r^2= 4.2D-01 + MO Center= 2.4D-17, 8.7D-18, -5.6D-17, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.961037 1 He d 0 23 0.397846 1 He d 2 - 20 0.155644 1 He d -1 + 21 0.707525 1 He d 0 22 -0.617876 1 He d 1 + 19 0.405129 1 He d -2 23 -0.249249 1 He d 2 center of mass @@ -470,13 +472,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 local mem= 6.55D+07 global mem= 6.55D+07 local disk= 5.37D+08 - 1 passes of 1: 707528 1908 4271. + 1 passes of 1: 736083 1908 4271. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.2s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.2s Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s - Done moints_semi at 0.2s - Done maket at 0.2s - Done multipass loop at 0.2s + Done moints_semi at 1.3s + Done maket at 1.3s + Done multipass loop at 1.3s ------------------------------------------- @@ -487,24 +489,36 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Total MP2 energy -2.896992231568 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs 0.000000000000 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.035478004329 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.042573605195 + Total SCS-MP2 energy -2.904087832434 + --------------------------------------------------- + ----------------------- Performance information ----------------------- - Timer overhead = 4.00D-07 seconds/call + Timer overhead = 3.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 3.40E-2 3.57E-2 3.70E-2 3.82E-2 3.84E-2 3.84E-2 3.84E-2 0.0 0.0 0.0 -mp2: make 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.46E-3 2.46E-3 2.47E-3 2.47E-3 0.0 0.0 0.0 -mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9.10E-2 0.0 0.0 0.0 +mp2: moin 1 1 1 2.70E-2 3.20E-2 3.60E-2 4.16E-2 4.18E-2 4.18E-2 4.18E-2 0.0 0.0 0.0 +mp2: make 1 1 1 1.00E-3 1.00E-3 1.00E-3 1.40E-3 1.41E-3 1.42E-3 1.42E-3 0.0 0.0 0.0 +mp2: tota 1 1 1 7.20E-2 7.72E-2 8.50E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 1.20D-06s + with a timing overhead of 9.00D-07s - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.2s wall: 0.3s NWChem Input Module @@ -523,8 +537,8 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs use symmetry = F symmetry adapt = F @@ -548,7 +562,7 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9 Block length: 32 Active occupied range: 1 - 1 Active virtual range: 2 - 30 - MO coefficients read from: /home/d3y133/nwchem-relea + MO coefficients read from: /home/d3y133/nwchem-dev/n Operator matrices in core: 1 AO passes required: 1 Use AO Integral blocking @@ -566,15 +580,15 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9 Total MP2 time: 0.04 - Task times cpu: 0.0s wall: 0.0s + Task times cpu: 0.0s wall: 0.1s NWChem Input Module ------------------- - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: Basis "cc-pVQZ-RI" -> "" (spherical) ----- @@ -631,8 +645,8 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs use symmetry = F symmetry adapt = F @@ -655,7 +669,7 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9 SCF Reference Information: - File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs' + File: '/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs' Title: '' Size (AOxMO): 30 x 30 Total Occ: 2.00 @@ -674,12 +688,12 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9 Type of storage for MO integrals 'EAF library' Transformation block size 1, requiring 1 integral passes. - XForm_3cInts: Completed 1: 1 pass. @Tue Oct 26 20:11:59 2010 + XForm_3cInts: Completed 1: 1 pass. @Tue Sep 10 19:37:40 2013 Energy evaluation using block sizes 1 1 - RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Tue Oct 26 20:11:59 2010 - RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Tue Oct 26 20:11:59 2010 - RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Tue Oct 26 20:11:59 2010 - RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Tue Oct 26 20:11:59 2010 + RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Tue Sep 10 19:37:40 2013 + RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Tue Sep 10 19:37:40 2013 + RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Tue Sep 10 19:37:40 2013 + RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Tue Sep 10 19:37:40 2013 ------------------------------------------- @@ -692,31 +706,35 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9 Performance information ----------------------- - Timer overhead = 5.00D-07 seconds/call + Timer overhead = 3.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 2.90E-2 3.30E-2 3.60E-2 3.59E-2 3.59E-2 3.60E-2 3.60E-2 0.0 0.0 0.0 -3c integr 1 1 1 4.00E-3 5.25E-3 6.00E-3 6.18E-3 6.20E-3 6.22E-3 6.22E-3 0.0 0.0 0.0 -Energy 1 1 1 0.0 5.00E-4 1.00E-3 9.55E-4 9.56E-4 9.57E-4 9.57E-4 0.0 0.0 0.0 -3c integr 1 1 1 3.00E-3 4.00E-3 6.00E-3 2.78E-3 3.91E-3 5.80E-3 5.80E-3 0.0 0.0 0.0 -First 2/3 3 3 3 0.0 0.0 0.0 2.22E-5 3.41E-5 4.79E-5 1.60E-5 0.0 0.0 0.0 -Final 1/3 1 1 1 0.0 0.0 0.0 7.20E-5 7.27E-5 7.30E-5 7.30E-5 0.0 0.0 0.0 -Write 3c 1 1 1 0.0 0.0 0.0 3.10E-5 3.31E-5 3.41E-5 3.41E-5 0.0 0.0 0.0 -Read 3c i 1 1 1 0.0 0.0 0.0 1.00E-5 1.16E-5 1.31E-5 1.31E-5 0.0 0.0 0.0 -Fitting b 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.28E-3 2.28E-3 2.28E-3 2.28E-3 0.0 0.0 0.0 -Schwarz i 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.94E-3 4.96E-3 4.98E-3 4.98E-3 0.0 0.0 0.0 -Form 4ci 1 1 1 0.0 0.0 0.0 6.48E-5 6.64E-5 6.79E-5 6.79E-5 0.0 0.0 0.0 -Form A & 1 1 1 0.0 0.0 0.0 2.00E-5 2.10E-5 2.19E-5 2.19E-5 0.0 0.0 0.0 -Denominat 1 1 1 0.0 0.0 0.0 3.10E-6 4.29E-6 5.01E-6 5.01E-6 0.0 0.0 0.0 -Pair Ener 1 1 1 0.0 0.0 0.0 3.81E-6 5.48E-6 6.91E-6 6.91E-6 0.0 0.0 0.0 +Overall 1 1 1 2.00E-2 2.35E-2 3.00E-2 4.90E-2 4.92E-2 4.98E-2 4.98E-2 0.0 0.0 0.0 +3c integr 1 1 1 3.00E-3 4.75E-3 7.00E-3 7.49E-3 7.52E-3 7.55E-3 7.55E-3 0.0 0.0 0.0 +Energy 1 1 1 0.0 1.00E-3 3.00E-3 3.68E-3 3.68E-3 3.68E-3 3.68E-3 0.0 0.0 0.0 +3c integr 1 1 1 3.00E-3 4.75E-3 7.00E-3 3.03E-3 4.47E-3 6.40E-3 6.40E-3 0.0 0.0 0.0 +First 2/3 3 3 3 0.0 0.0 0.0 2.53E-5 3.71E-5 5.10E-5 1.70E-5 0.0 0.0 0.0 +Final 1/3 1 1 1 0.0 0.0 0.0 2.77E-4 2.77E-4 2.78E-4 2.78E-4 0.0 0.0 0.0 +Write 3c 1 1 1 0.0 0.0 0.0 4.60E-5 5.15E-5 5.51E-5 5.51E-5 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 0.0 0.0 6.91E-6 7.75E-6 8.11E-6 8.11E-6 0.0 0.0 0.0 +Fitting b 1 1 1 0.0 0.0 0.0 2.99E-3 2.99E-3 3.00E-3 3.00E-3 0.0 0.0 0.0 +Schwarz i 1 1 1 0.0 1.25E-3 5.00E-3 6.69E-3 6.71E-3 6.73E-3 6.73E-3 0.0 0.0 0.0 +Form 4ci 1 1 1 0.0 2.50E-4 9.99E-4 2.60E-4 2.61E-4 2.61E-4 2.61E-4 0.0 0.0 0.0 +Form A & 1 1 1 0.0 0.0 0.0 3.83E-4 3.86E-4 3.88E-4 3.88E-4 0.0 0.0 0.0 +Denominat 1 1 1 0.0 0.0 0.0 5.01E-6 2.03E-5 6.60E-5 6.60E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 0.0 0.0 0.0 1.11E-4 1.34E-4 1.70E-4 1.70E-4 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 8.00D-06s + with a tim #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 +ing overhead of 4.80D-06s - Task times cpu: 0.0s wall: 0.0s + Task times cpu: 0.0s wall: 0.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -727,10 +745,10 @@ Pair Ener 1 1 1 0.0 0.0 0.0 3.81E-6 5.48E-6 6.91E-6 6 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 79 79 865 602 590 0 0 67 -number of processes/call 1.04e+00 1.11e+00 1.03e+00 0.00e+00 0.00e+00 -bytes total: 5.47e+05 2.21e+05 4.89e+04 0.00e+00 0.00e+00 5.36e+02 -bytes remote: 9.21e+04 7.07e+04 1.02e+04 0.00e+00 0.00e+00 0.00e+00 +calls: 79 79 889 621 560 1 0 69 +number of processes/call 1.04e+00 1.12e+00 1.02e+00 1.00e+00 0.00e+00 +bytes total: 5.79e+05 3.40e+05 8.66e+04 1.80e+03 0.00e+00 5.52e+02 +bytes remote: 1.11e+05 6.68e+04 1.72e+04 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 65760 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -745,7 +763,6 @@ MA usage statistics: maximum total bytes 1057936 22509568 maximum total K-bytes 1058 22510 maximum total M-bytes 2 23 - #avail 536870912.000000 NWChem Input Module @@ -770,18 +787,21 @@ MA usage statistics: 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, 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, + 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, 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, 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. + 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: 0.2s wall: 0.3s + Total times cpu: 0.2s wall: 1.4s diff --git a/QA/tests/Ne_scf-mp2_cc-vqz/Ne_scf-mp2_cc-vqz.out b/QA/tests/Ne_scf-mp2_cc-vqz/Ne_scf-mp2_cc-vqz.out index 253926ca50..8da3f5d153 100644 --- a/QA/tests/Ne_scf-mp2_cc-vqz/Ne_scf-mp2_cc-vqz.out +++ b/QA/tests/Ne_scf-mp2_cc-vqz/Ne_scf-mp2_cc-vqz.out @@ -1,3 +1,4 @@ +All connections between all procs tested: SUCCESS argument 1 = Ne_scf-mp2_cc-vqz.nw @@ -102,7 +103,7 @@ task rimp2 energy - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -110,7 +111,7 @@ task rimp2 energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -135,19 +136,21 @@ task rimp2 energy Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Tue Oct 26 20:11:51 2010 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 10 19:37:31 2013 - compiled = Tue_Oct_26_14:47:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = Ne_scf-mp2_cc-vqz.nw - prefix = Ne_scf-mp2_cc-vqz. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.db - status = startup - nproc = 4 - time left = -1s + compiled = Tue_Sep_10_14:29:07_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + nwchem branch = Development + nwchem revision = 24566 + ga revision = 10418 + input = Ne_scf-mp2_cc-vqz.nw + prefix = Ne_scf-mp2_cc-vqz. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.db + status = startup + nproc = 4 + time left = -1s @@ -165,8 +168,8 @@ task rimp2 energy Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -211,8 +214,8 @@ task rimp2 energy geometry Ne 0.00000000 0.00000000 0.00000000 - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: @@ -299,7 +302,7 @@ task rimp2 energy charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs use symmetry = F symmetry adapt = F @@ -312,7 +315,7 @@ task rimp2 energy - Forming initial guess at 0.1s + Forming initial guess at 1.2s Superposition of Atomic Density Guess @@ -330,7 +333,7 @@ task rimp2 energy LUMO = 0.808904 - Starting SCF solution at 0.2s + Starting SCF solution at 1.3s @@ -346,9 +349,9 @@ task rimp2 energy #quartets = 7.260D+03 #integrals = 1.371D+05 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = 20842 + Max. records in memory = 11 Max. records in file = 7770 No. of bits per label = 8 No. of bits per value = 64 @@ -396,105 +399,109 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.929338D+00 - MO Center= 3.8D-17, 7.0D-17, -7.8D-18, r^2= 2.7D-01 + MO Center= -1.5D-16, -8.3D-16, 1.3D-15, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.585787 1 Ne s 2 0.364968 1 Ne s 3 0.298187 1 Ne s 5 0.272466 1 Ne s Vector 3 Occ=2.000000D+00 E=-8.489590D-01 - MO Center= 5.7D-17, -1.2D-16, -1.9D-17, r^2= 3.4D-01 + MO Center= -6.4D-17, -4.7D-16, -5.7D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.436847 1 Ne py 10 0.363458 1 Ne py - 16 0.240942 1 Ne py 7 0.207964 1 Ne py + 14 0.334608 1 Ne pz 11 0.278395 1 Ne pz + 13 0.276925 1 Ne py 10 0.230402 1 Ne py + 17 0.184553 1 Ne pz 8 0.159293 1 Ne pz + 16 0.152737 1 Ne py Vector 4 Occ=2.000000D+00 E=-8.489590D-01 - MO Center= 3.4D-17, -5.8D-17, 3.8D-17, r^2= 3.4D-01 + MO Center= -6.9D-17, 1.0D-15, -7.3D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.433950 1 Ne px 9 0.361047 1 Ne px - 15 0.239344 1 Ne px 6 0.206585 1 Ne px + 13 0.338023 1 Ne py 10 0.281236 1 Ne py + 14 -0.278773 1 Ne pz 11 -0.231940 1 Ne pz + 16 0.186436 1 Ne py 7 0.160918 1 Ne py + 17 -0.153757 1 Ne pz Vector 5 Occ=2.000000D+00 E=-8.489590D-01 - MO Center= -7.4D-17, -1.3D-17, -1.5D-16, r^2= 3.4D-01 + MO Center= 5.9D-17, 2.7D-17, -2.3D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.434824 1 Ne pz 11 0.361774 1 Ne pz - 17 0.239826 1 Ne pz 8 0.207001 1 Ne pz + 12 0.434302 1 Ne px 9 0.361340 1 Ne px + 15 0.239538 1 Ne px 6 0.206753 1 Ne px Vector 6 Occ=0.000000D+00 E= 8.089041D-01 - MO Center= -2.9D-16, 9.9D-16, -7.3D-16, r^2= 1.6D+00 + MO Center= 1.1D-15, 6.5D-16, -3.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.242139 1 Ne py 13 -0.698509 1 Ne py - 17 -0.240674 1 Ne pz + 15 1.199092 1 Ne px 12 -0.674301 1 Ne px + 17 -0.403053 1 Ne pz 14 0.226654 1 Ne pz Vector 7 Occ=0.000000D+00 E= 8.089041D-01 - MO Center= 1.7D-15, 1.0D-15, -7.0D-16, r^2= 1.6D+00 + MO Center= 9.8D-16, 5.7D-16, 3.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.245254 1 Ne px 12 -0.700261 1 Ne px - 17 0.205040 1 Ne pz + 17 1.181303 1 Ne pz 14 -0.664298 1 Ne pz + 15 0.378420 1 Ne px 16 0.262411 1 Ne py + 12 -0.212802 1 Ne px Vector 8 Occ=0.000000D+00 E= 8.089041D-01 - MO Center= 9.0D-16, -1.5D-15, 8.4D-16, r^2= 1.6D+00 + MO Center= -2.5D-17, -7.9D-16, 9.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.227833 1 Ne pz 14 -0.690464 1 Ne pz - 15 -0.223999 1 Ne px 16 0.223136 1 Ne py + 16 1.237503 1 Ne py 13 -0.695902 1 Ne py + 17 -0.222731 1 Ne pz 15 -0.162838 1 Ne px Vector 9 Occ=0.000000D+00 E= 9.355999D-01 - MO Center= 8.2D-17, -1.3D-15, 3.2D-16, r^2= 1.1D+00 + MO Center= -8.4D-16, -4.0D-16, -1.0D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.914942 1 Ne s 4 -1.861597 1 Ne s - 3 0.156989 1 Ne s + 5 -1.914942 1 Ne s 4 1.861597 1 Ne s + 3 -0.156989 1 Ne s Vector 10 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= 9.8D-17, 1.5D-16, 4.9D-16, r^2= 6.9D-01 + MO Center= 3.1D-16, -4.2D-16, -4.4D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.938513 1 Ne d 1 29 -0.403257 1 Ne d -1 - 30 0.175941 1 Ne d 0 28 -0.170199 1 Ne d -2 + 28 0.679626 1 Ne d -2 31 0.632141 1 Ne d 1 + 29 -0.488188 1 Ne d -1 Vector 11 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= -3.0D-16, -1.3D-16, 3.6D-17, r^2= 6.9D-01 + MO Center= -5.2D-16, -4.2D-16, -3.6D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.765657 1 Ne d 2 28 -0.673036 1 Ne d -2 - 30 -0.211172 1 Ne d 0 + 29 0.904547 1 Ne d -1 31 0.368810 1 Ne d 1 + 28 0.333327 1 Ne d -2 30 -0.172211 1 Ne d 0 Vector 12 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= -2.5D-16, 1.1D-15, 4.7D-16, r^2= 6.9D-01 + MO Center= -6.6D-16, 1.1D-15, 6.8D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.867774 1 Ne d -1 31 0.368678 1 Ne d 1 - 28 0.320509 1 Ne d -2 30 0.244723 1 Ne d 0 - 32 0.236685 1 Ne d 2 + 30 1.005715 1 Ne d 0 29 0.210168 1 Ne d -1 + 32 0.182893 1 Ne d 2 Vector 13 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= -1.8D-15, -8.0D-16, 3.0D-16, r^2= 6.9D-01 + MO Center= 2.3D-16, -2.1D-17, -1.0D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.718720 1 Ne d -2 32 0.649022 1 Ne d 2 - 29 -0.377908 1 Ne d -1 30 -0.157222 1 Ne d 0 + 31 -0.677696 1 Ne d 1 28 0.659340 1 Ne d -2 + 32 0.409027 1 Ne d 2 30 -0.210590 1 Ne d 0 Vector 14 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= -5.8D-16, 7.3D-16, -4.1D-16, r^2= 6.9D-01 + MO Center= 2.7D-16, 2.7D-16, -2.2D-17, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.973362 1 Ne d 0 31 -0.287079 1 Ne d 1 - 32 0.199660 1 Ne d 2 29 -0.177537 1 Ne d -1 + 32 0.944629 1 Ne d 2 31 0.324582 1 Ne d 1 + 28 -0.297822 1 Ne d -2 Vector 15 Occ=0.000000D+00 E= 3.932819D+00 - MO Center= 6.2D-17, -5.8D-17, -3.0D-16, r^2= 5.9D-01 + MO Center= 2.8D-16, -2.9D-16, 1.4D-16, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.695124 1 Ne pz 11 -1.110598 1 Ne pz - 17 -0.697105 1 Ne pz 13 0.431528 1 Ne py - 10 -0.282725 1 Ne py 12 0.210354 1 Ne px - 8 -0.209687 1 Ne pz 16 -0.177462 1 Ne py + 12 1.711349 1 Ne px 9 -1.121229 1 Ne px + 15 -0.703777 1 Ne px 14 -0.309085 1 Ne pz + 13 -0.282240 1 Ne py 6 -0.211694 1 Ne px + 11 0.202504 1 Ne pz 10 0.184916 1 Ne py center of mass @@ -558,13 +565,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 local mem= 6.55D+07 global mem= 6.55D+07 local disk= 5.37D+08 - 1 passes of 5: 2157137 22197 103675. + 1 passes of 5: 2301967 22197 103675. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.6s -Node 0 wrote 0.8 Mb in 0.0 s Agg I/O rate: 1540.0 Mb/s - Done moints_semi at 1.1s - Done maket at 1.1s - Done multipass loop at 1.1s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.8s +Node 0 wrote 0.8 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s + Done moints_semi at 2.4s + Done maket at 2.4s + Done multipass loop at 2.4s ------------------------------------------- @@ -575,24 +582,36 @@ Node 0 wrote 0.8 Mb in 0.0 s Agg I/O rate: 1540.0 Mb/s Total MP2 energy -128.869728102947 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.080583778091 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.245674665619 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.321670858106 + Total SCS-MP2 energy -128.865140517343 + --------------------------------------------------- + ----------------------- Performance information ----------------------- - Timer overhead = 4.00D-07 seconds/call + Timer overhead = 5.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 0.46 0.47 0.48 0.49 0.49 0.49 0.49 0.0 0.0 0.0 -mp2: make 1 1 1 1.20E-2 1.40E-2 1.50E-2 1.65E-2 1.65E-2 1.65E-2 1.65E-2 0.0 0.0 0.0 -mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 +mp2: moin 1 1 1 0.43 0.46 0.48 0.57 0.57 0.57 0.57 0.0 0.0 0.0 +mp2: make 1 1 1 9.00E-3 1.07E-2 1.20E-2 1.55E-2 1.55E-2 1.56E-2 1.56E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.53 0.57 0.63 0.74 0.74 0.74 0.74 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 1.20D-06s + with a timing overhead of 1.50D-06s - Task times cpu: 1.0s wall: 1.1s + Task times cpu: 1.0s wall: 1.4s NWChem Input Module @@ -611,8 +630,8 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs use symmetry = F symmetry adapt = F @@ -636,7 +655,7 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0 Block length: 32 Active occupied range: 1 - 5 Active virtual range: 6 - 55 - MO coefficients read from: /home/d3y133/nwchem-relea + MO coefficients read from: /home/d3y133/nwchem-dev/n Operator matrices in core: 15 AO passes required: 1 Use AO Integral blocking @@ -652,7 +671,7 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0 ------------------------------------------- - Total MP2 time: 0.48 + Total MP2 time: 0.49 Task times cpu: 0.5s wall: 0.5s @@ -661,8 +680,8 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0 ------------------- - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: Basis "cc-pVQZ-RI" -> "" (spherical) ----- @@ -751,8 +770,8 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs use symmetry = F symmetry adapt = F @@ -775,7 +794,7 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0 SCF Reference Information: - File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs' + File: '/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs' Title: '' Size (AOxMO): 55 x 55 Total Occ: 10.00 @@ -794,12 +813,12 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0 Type of storage for MO integrals 'EAF library' Transformation block size 5, requiring 1 integral passes. - XForm_3cInts: Completed 1: 5 pass. @Tue Oct 26 20:11:53 2010 + XForm_3cInts: Completed 1: 5 pass. @Tue Sep 10 19:37:33 2013 Energy evaluation using block sizes 5 5 - RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Tue Oct 26 20:11:53 2010 - RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Tue Oct 26 20:11:53 2010 - RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Tue Oct 26 20:11:53 2010 - RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Tue Oct 26 20:11:53 2010 + RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Tue Sep 10 19:37:33 2013 + RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Tue Sep 10 19:37:33 2013 + RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Tue Sep 10 19:37:33 2013 + RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Tue Sep 10 19:37:33 2013 ------------------------------------------- @@ -812,31 +831,31 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0 Performance information ----------------------- - Timer overhead = 3.00D-07 seconds/call + Timer overhead = 4.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.20 0.21 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 -3c integr 1 1 1 7.20E-2 7.77E-2 8.20E-2 8.29E-2 8.29E-2 8.29E-2 8.29E-2 0.0 0.0 0.0 -Energy 1 1 1 4.00E-3 4.00E-3 4.00E-3 3.84E-3 3.84E-3 3.84E-3 3.84E-3 0.0 0.0 0.0 -3c integr 1 1 1 4.40E-2 5.82E-2 7.80E-2 4.41E-2 5.89E-2 7.93E-2 7.93E-2 0.0 0.0 0.0 -First 2/3 3 3 3 0.0 7.50E-4 1.00E-3 5.89E-4 9.64E-4 1.14E-3 3.80E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.63E-3 1.63E-3 1.64E-3 1.64E-3 0.0 0.0 0.0 -Write 3c 1 1 1 0.0 0.0 0.0 1.69E-4 2.31E-4 2.62E-4 2.62E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 0.0 0.0 0.0 5.79E-5 8.55E-5 9.89E-5 9.89E-5 0.0 0.0 0.0 -Fitting b 1 1 1 1.30E-2 1.45E-2 1.50E-2 1.66E-2 1.66E-2 1.66E-2 1.66E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 2.30E-2 3.27E-2 4.00E-2 4.06E-2 4.07E-2 4.08E-2 4.08E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 2.00E-3 2.00E-3 2.00E-3 2.28E-3 2.28E-3 2.28E-3 2.28E-3 0.0 0.0 0.0 -Form A & 1 1 1 9.99E-4 1.00E-3 1.00E-3 2.83E-4 2.83E-4 2.84E-4 2.84E-4 0.0 0.0 0.0 -Denominat 1 1 1 0.0 0.0 0.0 1.45E-4 1.46E-4 1.47E-4 1.47E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 0.0 0.0 0.0 1.79E-5 1.05E-4 1.68E-4 1.68E-4 0.0 0.0 0.0 +Overall 1 1 1 0.15 0.17 0.20 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +3c integr 1 1 1 5.70E-2 6.92E-2 9.20E-2 9.89E-2 9.89E-2 9.90E-2 9.90E-2 0.0 0.0 0.0 +Energy 1 1 1 2.00E-3 3.50E-3 8.00E-3 1.97E-2 1.97E-2 1.97E-2 1.97E-2 0.0 0.0 0.0 +3c integr 1 1 1 5.30E-2 6.67E-2 9.10E-2 5.22E-2 6.73E-2 9.26E-2 9.26E-2 0.0 0.0 0.0 +First 2/3 3 3 3 1.00E-3 1.25E-3 2.00E-3 5.93E-4 9.48E-4 1.11E-3 3.69E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 0.0 7.50E-4 3.00E-3 3.65E-3 3.66E-3 3.68E-3 3.68E-3 0.0 0.0 0.0 +Write 3c 1 1 1 0.0 0.0 0.0 1.43E-4 1.96E-4 2.21E-4 2.21E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 0.0 0.0 2.81E-5 3.53E-5 3.81E-5 3.81E-5 0.0 0.0 0.0 +Fitting b 1 1 1 1.20E-2 1.25E-2 1.30E-2 2.79E-2 2.79E-2 2.79E-2 2.79E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 0.0 1.07E-2 4.30E-2 4.35E-2 4.36E-2 4.37E-2 4.37E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 0.0 1.25E-3 5.00E-3 6.47E-3 6.47E-3 6.48E-3 6.48E-3 0.0 0.0 0.0 +Form A & 1 1 1 0.0 1.50E-3 2.00E-3 8.30E-3 8.30E-3 8.30E-3 8.30E-3 0.0 0.0 0.0 +Denominat 1 1 1 0.0 2.50E-4 1.00E-3 1.46E-4 1.63E-4 2.09E-4 2.09E-4 0.0 0.0 0.0 +Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 1.54E-3 1.56E-3 1.60E-3 1.60E-3 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 4.80D-06s + with a timing overhead of 6.40D-06s - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.2s wall: 0.3s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -847,11 +866,11 @@ Pair Ener 1 1 1 0.0 0.0 0.0 1.79E-5 1.05E-4 1.68E-4 1 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 110 110 7424 4242 7737 0 0 148 -number of processes/call 1.07e+00 1.15e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 3.23e+06 1.80e+06 1.60e+06 0.00e+00 0.00e+00 1.18e+03 -bytes remote: 1.32e+06 7.82e+05 9.88e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1585328 bytes +calls: 110 110 7511 4311 8084 6 0 153 +number of processes/call 1.08e+00 1.16e+00 1.01e+00 1.33e+00 0.00e+00 +bytes total: 3.50e+06 1.86e+06 2.83e+06 7.50e+04 0.00e+00 1.22e+03 +bytes remote: 1.54e+06 6.58e+05 1.84e+06 -1.00e+04 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 318072 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -862,10 +881,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 23 22 current total bytes 0 0 - maximum total bytes 5786896 49076872 - maximum total K-bytes 5787 49077 + maximum total bytes 5786896 49077080 + maximum total K-bytes 5787 49078 maximum total M-bytes 6 50 - #avail 536870912.000000 NWChem Input Module @@ -890,18 +908,25 @@ MA usage statistics: 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, 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, + 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, 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, 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. + 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: 1.7s wall: 1.9s + Total times cpu: 1.8s wall: 3.3s + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 diff --git a/QA/tests/auh2o/auh2o.out b/QA/tests/auh2o/auh2o.out index 63f7808886..2359e4481e 100644 --- a/QA/tests/auh2o/auh2o.out +++ b/QA/tests/auh2o/auh2o.out @@ -1,3 +1,4 @@ +All connections between all procs tested: SUCCESS argument 1 = auh2o.nw @@ -43,7 +44,7 @@ task mp2 # Perform a single point MP2 - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -51,7 +52,7 @@ task mp2 # Perform a single point MP2 Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -76,29 +77,31 @@ task mp2 # Perform a single point MP2 Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Mon Oct 25 15:20:59 2010 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 10 14:39:36 2013 - compiled = Mon_Oct_25_14:31:37_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = auh2o.nw - prefix = Au+(H2O)2. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Au+(H2O)2.db - status = startup - nproc = 4 - time left = -1s + compiled = Tue_Sep_10_14:29:07_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + nwchem branch = Development + nwchem revision = 24566 + ga revision = 10418 + input = auh2o.nw + prefix = Au+(H2O)2. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Au+(H2O)2.db + status = startup + nproc = 4 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -106,8 +109,8 @@ task mp2 # Perform a single point MP2 Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -257,8 +260,8 @@ task mp2 # Perform a single point MP2 - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: **** WARNING Zero Coefficient **** on atom " Au" @@ -341,8 +344,8 @@ task mp2 # Perform a single point MP2 O 6-31g 5 9 3s2p - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: ECP "ecp basis" -> "" (spherical) ----- @@ -396,7 +399,7 @@ task mp2 # Perform a single point MP2 charge = 1.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Au+(H2O)2.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Au+(H2O)2.movecs use symmetry = T symmetry adapt = T @@ -417,24 +420,24 @@ task mp2 # Perform a single point MP2 b 23 - Forming initial guess at 0.1s + Forming initial guess at 1.1s Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -268.11660703 + Sum of atomic energies: -310.11795317 Renormalizing density from 39.00 to 38 Non-variational initial energy ------------------------------ - Total energy = -249.706158 - 1-e energy = -583.320362 - 2-e energy = 208.720348 - HOMO = -1.439826 - LUMO = -1.396047 + Total energy = -283.136277 + 1-e energy = -674.798283 + 2-e energy = 266.768149 + HOMO = -0.779413 + LUMO = -0.432040 Symmetry analysis of molecular orbitals - initial @@ -447,14 +450,14 @@ task mp2 # Perform a single point MP2 Orbital symmetries: 1 a 2 b 3 a 4 b 5 a - 6 b 7 a 8 b 9 a 10 a - 11 b 12 a 13 b 14 a 15 b - 16 a 17 b 18 a 19 b 20 a - 21 a 22 b 23 b 24 a 25 b - 26 b 27 a 28 a 29 a + 6 b 7 a 8 b 9 a 10 b + 11 a 12 b 13 a 14 b 15 a + 16 b 17 a 18 b 19 a 20 a + 21 b 22 a 23 b 24 a 25 a + 26 b 27 b 28 a 29 b - Starting SCF solution at 0.2s + Starting SCF solution at 1.3s @@ -467,13 +470,13 @@ task mp2 # Perform a single point MP2 ---------------------------------------------- - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Au+(H2O)2.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Au+(H2O)2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 + Max. records in memory = 5 Max. records in file = 7798 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 2.821D+04 #integrals = 2.431D+05 #direct = 0.0% #cached =100.0% + #quartets = 2.821D+04 #integrals = 2.405D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 @@ -481,23 +484,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -282.3004291602 6.35D+00 2.88D+00 0.3 - 2 -285.7346887903 3.35D+00 1.62D+00 0.3 - 3 -286.0224613598 2.40D+00 1.42D+00 0.3 - 4 -286.2820724451 5.67D-01 2.03D-01 0.3 - 5 -286.3111730400 3.14D-01 1.88D-01 0.3 - 6 -286.3156769057 5.13D-02 2.09D-02 0.3 - 7 -286.3161818066 2.76D-03 1.13D-03 0.4 - 8 -286.3161840148 6.14D-06 1.91D-06 0.4 - 9 -286.3161840148 9.65D-08 3.26D-08 0.4 + 1 -286.0971995849 1.83D+00 4.69D-01 0.3 + 2 -286.3040194726 3.26D-01 1.11D-01 0.3 + 3 -286.3149010145 1.18D-01 2.82D-02 0.3 + 4 -286.3161694816 8.10D-03 2.18D-03 0.3 + 5 -286.3161840147 2.53D-05 6.87D-06 0.4 + 6 -286.3161840148 9.74D-08 2.08D-08 0.4 Final RHF results ------------------ - Total SCF energy = -286.316184014786 - One-electron energy = -688.128036912047 - Two-electron energy = 276.917996332190 + Total SCF energy = -286.316184014787 + One-electron energy = -688.128036787217 + Two-electron energy = 276.917996207359 Nuclear repulsion energy = 124.893856565071 Time for solution = 0.3s @@ -558,35 +558,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 9 Occ=2.000000D+00 E=-9.761670D-01 Symmetry=b - MO Center= -2.9D-17, 2.6D-15, -6.1D-02, r^2= 5.4D+00 + MO Center= -6.0D-15, -3.2D-13, -6.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.304781 2 O pz 36 -0.304781 3 O pz - 34 -0.208142 3 O px 25 -0.208142 2 O px + 25 -0.208142 2 O px 34 -0.208142 3 O px 31 0.181368 2 O pz 40 -0.181368 3 O pz - 43 0.168638 5 H s 41 -0.168638 4 H s + 41 -0.168638 4 H s 43 0.168638 5 H s 45 0.166832 6 H s 47 -0.166832 7 H s Vector 10 Occ=2.000000D+00 E=-9.743670D-01 Symmetry=a - MO Center= -1.1D-13, 1.3D-13, -6.1D-02, r^2= 5.4D+00 + MO Center= -1.6D-14, 3.3D-13, -6.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.297591 3 O pz 27 0.297591 2 O pz - 34 0.221342 3 O px 25 -0.221342 2 O px - 40 0.177367 3 O pz 31 0.177367 2 O pz + 27 0.297591 2 O pz 36 0.297591 3 O pz + 25 -0.221342 2 O px 34 0.221342 3 O px + 31 0.177367 2 O pz 40 0.177367 3 O pz 45 0.170128 6 H s 47 0.170128 7 H s 41 -0.168031 4 H s 43 -0.168031 5 H s Vector 11 Occ=2.000000D+00 E=-9.182115D-01 Symmetry=a - MO Center= 4.6D-15, -1.7D-14, 3.0D-03, r^2= 3.9D+00 + MO Center= 2.2D-15, -4.4D-14, 3.0D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.344197 3 O py 26 -0.344197 2 O py - 17 -0.272638 1 Au d 2 30 -0.250308 2 O py - 39 0.250308 3 O py 15 -0.156849 1 Au d 0 + 26 0.344197 2 O py 35 -0.344197 3 O py + 17 0.272638 1 Au d 2 30 0.250308 2 O py + 39 -0.250308 3 O py 15 0.156849 1 Au d 0 Vector 12 Occ=2.000000D+00 E=-8.550244D-01 Symmetry=b - MO Center= 5.1D-15, 2.2D-14, 4.8D-02, r^2= 4.5D+00 + MO Center= 2.1D-15, -3.7D-15, 4.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.316171 2 O py 35 0.316171 3 O py @@ -595,112 +595,112 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.157263 2 O s 37 0.157263 3 O s Vector 13 Occ=2.000000D+00 E=-8.044526D-01 Symmetry=a - MO Center= 1.4D-14, 6.4D-14, 4.7D-02, r^2= 4.3D+00 + MO Center= 6.9D-15, 1.1D-15, 4.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.298475 2 O px 34 -0.298475 3 O px - 13 0.298039 1 Au d -2 36 0.237726 3 O pz - 27 0.237726 2 O pz 38 -0.221275 3 O px - 29 0.221275 2 O px 40 0.174999 3 O pz - 31 0.174999 2 O pz + 13 0.298039 1 Au d -2 25 0.298475 2 O px + 34 -0.298475 3 O px 27 0.237726 2 O pz + 36 0.237726 3 O pz 29 0.221275 2 O px + 38 -0.221275 3 O px 31 0.174999 2 O pz + 40 0.174999 3 O pz Vector 14 Occ=2.000000D+00 E=-7.837530D-01 Symmetry=b - MO Center= -1.3D-14, -3.6D-14, -5.1D-03, r^2= 4.5D+00 + MO Center= -5.5D-14, 7.9D-14, -5.1D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.286094 2 O px 34 0.286094 3 O px - 35 0.271509 3 O py 26 0.271509 2 O py - 14 0.225625 1 Au d -1 30 0.216474 2 O py - 39 0.216474 3 O py 29 0.215802 2 O px - 38 0.215802 3 O px 36 -0.179068 3 O pz + 26 0.271509 2 O py 35 0.271509 3 O py + 14 0.225625 1 Au d -1 29 0.215802 2 O px + 30 0.216474 2 O py 38 0.215802 3 O px + 39 0.216474 3 O py 27 0.179068 2 O pz Vector 15 Occ=2.000000D+00 E=-6.649548D-01 Symmetry=b - MO Center= 2.6D-15, 1.4D-14, 2.1D-02, r^2= 1.1D+00 + MO Center= -2.1D-14, -3.5D-15, 2.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.712907 1 Au d -1 16 0.559996 1 Au d 1 Vector 16 Occ=2.000000D+00 E=-6.637600D-01 Symmetry=a - MO Center= -7.9D-16, 2.9D-16, 4.6D-03, r^2= 8.5D-01 + MO Center= 1.0D-13, 2.9D-13, 4.6D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.789803 1 Au d 0 17 -0.462314 1 Au d 2 Vector 17 Occ=2.000000D+00 E=-6.628184D-01 Symmetry=b - MO Center= -9.3D-15, 9.3D-15, 9.1D-04, r^2= 9.8D-01 + MO Center= 5.3D-14, -3.2D-14, 9.1D-04, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.736537 1 Au d 1 14 -0.546198 1 Au d -1 Vector 18 Occ=2.000000D+00 E=-6.566101D-01 Symmetry=a - MO Center= 7.9D-15, 1.0D-14, 2.4D-02, r^2= 1.4D+00 + MO Center= -1.6D-14, -1.9D-13, 2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.875296 1 Au d -2 25 -0.162167 2 O px 34 0.162167 3 O px 15 -0.151666 1 Au d 0 Vector 19 Occ=2.000000D+00 E=-5.911129D-01 Symmetry=a - MO Center= -1.0D-14, -9.7D-15, -1.9D-02, r^2= 1.6D+00 + MO Center= 6.5D-15, -6.6D-14, -1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.680989 1 Au d 2 3 0.384526 1 Au s 15 0.384203 1 Au d 0 2 0.231375 1 Au s Vector 20 Occ=0.000000D+00 E=-9.014866D-02 Symmetry=b - MO Center= 5.9D-15, -4.0D-15, -1.4D-02, r^2= 1.3D+01 + MO Center= 1.5D-14, -8.3D-15, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.785536 1 Au py 10 -0.635845 1 Au px - 37 0.223864 3 O s 28 -0.223864 2 O s + 28 -0.223864 2 O s 37 0.223864 3 O s Vector 21 Occ=0.000000D+00 E=-8.941501D-02 Symmetry=a - MO Center= 1.7D-14, 1.1D-13, -8.2D-01, r^2= 7.0D+00 + MO Center= -3.2D-14, -3.9D-14, -8.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.583866 1 Au pz 3 -0.515524 1 Au s - 37 0.389219 3 O s 28 0.389219 2 O s + 28 0.389219 2 O s 37 0.389219 3 O s 17 0.292531 1 Au d 2 46 -0.212966 6 H s 48 -0.212966 7 H s 42 -0.200551 4 H s 44 -0.200551 5 H s 2 -0.190076 1 Au s Vector 22 Occ=0.000000D+00 E=-7.664431D-02 Symmetry=a - MO Center= 1.6D-14, 4.4D-14, 8.0D-01, r^2= 7.9D+00 + MO Center= 3.0D-14, -6.2D-14, 8.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.687435 1 Au pz 3 0.449174 1 Au s - 37 -0.350906 3 O s 28 -0.350906 2 O s + 28 -0.350906 2 O s 37 -0.350906 3 O s 17 -0.259850 1 Au d 2 46 0.197733 6 H s 48 0.197733 7 H s 42 0.192609 4 H s 44 0.192609 5 H s 2 0.176733 1 Au s Vector 23 Occ=0.000000D+00 E=-7.009797D-02 Symmetry=b - MO Center= -4.0D-14, -7.7D-14, -6.0D-02, r^2= 1.2D+01 + MO Center= -3.9D-15, -9.8D-16, -6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.729531 1 Au py 10 0.646310 1 Au px - 37 0.225929 3 O s 28 -0.225929 2 O s + 28 -0.225929 2 O s 37 0.225929 3 O s 7 0.159475 1 Au px Vector 24 Occ=0.000000D+00 E= 5.213552D-02 Symmetry=a - MO Center= 1.1D-14, -7.2D-14, -2.9D-01, r^2= 8.0D+00 + MO Center= -6.0D-15, -8.4D-15, -2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.210330 1 Au pz 12 -0.751212 1 Au pz 42 0.463883 4 H s 44 0.463883 5 H s - 3 -0.211833 1 Au s 6 -0.199409 1 Au pz + 3 -0.211832 1 Au s 6 -0.199409 1 Au pz 28 -0.159896 2 O s 37 -0.159896 3 O s Vector 25 Occ=0.000000D+00 E= 5.975317D-02 Symmetry=b - MO Center= 3.8D-14, -2.9D-14, -1.4D-02, r^2= 8.3D+00 + MO Center= -4.6D-15, -6.6D-14, -1.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.263815 1 Au px 10 -0.817550 1 Au px - 48 -0.340246 7 H s 46 0.340246 6 H s + 46 0.340246 6 H s 48 -0.340246 7 H s 42 -0.219065 4 H s 44 0.219065 5 H s 4 -0.204488 1 Au px Vector 26 Occ=0.000000D+00 E= 7.493517D-02 Symmetry=a - MO Center= -3.0D-15, 4.2D-15, 2.0D-01, r^2= 7.8D+00 + MO Center= 6.1D-16, -8.1D-15, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.865356 6 H s 48 0.865356 7 H s @@ -710,80 +710,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.370682 3 O py 9 -0.280156 1 Au pz Vector 27 Occ=0.000000D+00 E= 1.019272D-01 Symmetry=b - MO Center= -5.5D-15, -4.7D-14, -5.4D-01, r^2= 1.0D+01 + MO Center= 6.6D-15, 4.0D-15, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.203838 5 H s 42 -1.203838 4 H s - 11 0.686927 1 Au py 37 -0.456682 3 O s - 28 0.456682 2 O s 31 -0.453548 2 O pz - 40 0.453548 3 O pz 10 0.327258 1 Au px - 46 0.326105 6 H s 48 -0.326105 7 H s + 42 1.203838 4 H s 44 -1.203838 5 H s + 11 -0.686927 1 Au py 28 -0.456682 2 O s + 37 0.456682 3 O s 31 0.453548 2 O pz + 40 -0.453548 3 O pz 10 -0.327258 1 Au px + 7 0.324877 1 Au px 46 -0.326105 6 H s Vector 28 Occ=0.000000D+00 E= 1.144729D-01 Symmetry=b - MO Center= 4.9D-14, -4.6D-14, 2.1D-01, r^2= 1.2D+01 + MO Center= 2.2D-15, 3.1D-15, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.154439 7 H s 46 -1.154439 6 H s - 11 1.081646 1 Au py 37 -0.770424 3 O s - 28 0.770424 2 O s 8 -0.614348 1 Au py + 46 -1.154439 6 H s 48 1.154439 7 H s + 11 1.081646 1 Au py 28 0.770424 2 O s + 37 -0.770424 3 O s 8 -0.614348 1 Au py 10 -0.402727 1 Au px 29 -0.332258 2 O px 38 -0.332258 3 O px 7 0.287996 1 Au px Vector 29 Occ=0.000000D+00 E= 1.160144D-01 Symmetry=a - MO Center= -1.8D-15, 3.7D-16, -3.4D-01, r^2= 9.9D+00 + MO Center= -1.3D-15, -1.4D-15, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.997416 5 H s 42 0.997416 4 H s + 42 0.997416 4 H s 44 0.997416 5 H s 46 -0.784229 6 H s 48 -0.784229 7 H s 12 0.623474 1 Au pz 9 -0.494019 1 Au pz - 40 0.463327 3 O pz 31 0.463327 2 O pz + 31 0.463327 2 O pz 40 0.463327 3 O pz 29 -0.286051 2 O px 38 0.286051 3 O px Vector 30 Occ=0.000000D+00 E= 2.198113D-01 Symmetry=b - MO Center= 5.0D-15, -2.1D-14, -3.4D-02, r^2= 5.4D+00 + MO Center= -1.4D-14, 2.2D-15, -3.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.973913 1 Au py 48 0.551102 7 H s - 46 -0.551102 6 H s 30 0.511778 2 O py - 39 0.511778 3 O py 44 0.491464 5 H s - 42 -0.491464 4 H s 26 0.184836 2 O py + 8 1.973913 1 Au py 46 -0.551102 6 H s + 48 0.551102 7 H s 30 0.511778 2 O py + 39 0.511778 3 O py 42 -0.491464 4 H s + 44 0.491464 5 H s 26 0.184836 2 O py 35 0.184836 3 O py 28 -0.162017 2 O s Vector 31 Occ=0.000000D+00 E= 3.369610D-01 Symmetry=b - MO Center= -1.0D-14, -2.5D-14, 5.1D-02, r^2= 3.7D+00 + MO Center= -5.7D-14, 1.5D-14, 5.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.074226 1 Au d 1 16 -0.575008 1 Au d 1 - 48 0.216006 7 H s 46 -0.216006 6 H s + 46 -0.216006 6 H s 48 0.216006 7 H s Vector 32 Occ=0.000000D+00 E= 3.399435D-01 Symmetry=a - MO Center= -1.6D-15, 4.9D-15, 1.2D-02, r^2= 3.7D+00 + MO Center= -4.1D-14, 3.8D-15, 1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.960879 1 Au d 0 15 -0.506662 1 Au d 0 22 -0.505710 1 Au d 2 17 0.279462 1 Au d 2 - 44 -0.194237 5 H s 42 -0.194237 4 H s + 42 -0.194237 4 H s 44 -0.194237 5 H s 46 0.157482 6 H s 48 0.157482 7 H s Vector 33 Occ=0.000000D+00 E= 3.793633D-01 Symmetry=b - MO Center= 2.4D-14, 1.2D-14, 3.4D-02, r^2= 3.7D+00 + MO Center= -1.1D-14, 3.2D-13, 3.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.191349 1 Au d -1 14 -0.576391 1 Au d -1 Vector 34 Occ=0.000000D+00 E= 3.840890D-01 Symmetry=a - MO Center= 1.3D-14, 8.7D-15, 8.8D-03, r^2= 3.7D+00 + MO Center= 5.4D-14, -2.2D-13, 8.8D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.208056 1 Au d -2 13 -0.574338 1 Au d -2 Vector 35 Occ=0.000000D+00 E= 6.198679D-01 Symmetry=a - MO Center= -5.0D-14, 2.7D-13, 6.7D-02, r^2= 4.0D+00 + MO Center= -5.1D-15, -1.0D-14, 6.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.137415 1 Au d 2 3 -1.364555 1 Au s - 20 1.199490 1 Au d 0 37 0.884314 3 O s - 28 0.884314 2 O s 30 -0.764175 2 O py + 20 1.199490 1 Au d 0 28 0.884314 2 O s + 37 0.884314 3 O s 30 -0.764175 2 O py 39 0.764175 3 O py 2 -0.433522 1 Au s 42 0.426968 4 H s 44 0.426968 5 H s @@ -855,26 +855,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T Available: - local mem= 3.28D+07 - global mem= 3.28D+07 - local disk= 1.44D+09 - 1 passes of 17: 353937 13746 157539. + local mem= 1.15D+07 + global mem= 2.62D+07 + local disk= 1.09D+07 + 1 passes of 17: 374537 13746 157539. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.6s -Node 0 wrote 1.2 Mb in 0.0 s Agg I/O rate: 3092.3 Mb/s - Done moints_semi at 1.1s - Done maket at 1.1s - Done multipass loop at 1.1s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.0s +Node 0 wrote 1.2 Mb in 0.0 s Agg I/O rate: 2682.3 Mb/s + Done moints_semi at 2.5s + Done maket at 2.5s + Done multipass loop at 2.5s ------------------------------------------- - SCF energy -286.316184014786 - Correlation energy -0.325513508317 - Singlet pairs -0.200377324403 - Triplet pairs -0.125136183914 - Total MP2 energy -286.641697523103 + SCF energy -286.316184014787 + Correlation energy -0.325513508281 + Singlet pairs -0.200377324669 + Triplet pairs -0.125136183612 + Total MP2 energy -286.641697523068 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.083424122408 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.242089385873 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.318315303850 + Total SCS-MP2 energy -286.634499318637 + --------------------------------------------------- + ----------------------- Performance information ----------------------- @@ -884,15 +896,15 @@ Node 0 wrote 1.2 Mb in 0.0 s Agg I/O rate: 3092.3 Mb/s Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 0.44 0.44 0.44 0.45 0.45 0.45 0.45 0.0 0.0 0.0 -mp2: make 1 1 1 2.20E-2 2.87E-2 3.40E-2 3.61E-2 3.61E-2 3.61E-2 3.61E-2 0.0 0.0 0.0 -mp2: tota 1 1 1 0.51 0.51 0.52 0.57 0.57 0.57 0.57 0.0 0.0 0.0 +mp2: moin 1 1 1 0.44 0.45 0.46 0.49 0.49 0.49 0.49 0.0 0.0 0.0 +mp2: make 1 1 1 2.10E-2 2.30E-2 2.60E-2 2.98E-2 2.98E-2 2.99E-2 2.99E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.49 0.50 0.51 0.57 0.57 0.57 0.57 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 1.20D-06s - Task times cpu: 0.9s wall: 1.1s + Task times cpu: 0.9s wall: 1.4s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -903,11 +915,11 @@ mp2: tota 1 1 1 0.51 0.51 0.52 0.57 0.57 0.57 0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 580 580 1.31e+04 7309 1.23e+04 0 0 645 -number of processes/call 1.10e+00 1.65e+00 1.02e+00 0.00e+00 0.00e+00 -bytes total: 8.54e+06 3.99e+06 1.93e+06 0.00e+00 0.00e+00 5.16e+03 -bytes remote: 3.29e+06 1.35e+06 9.05e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1097224 bytes +calls: 476 476 1.21e+04 7053 1.09e+04 0 0 528 +number of processes/call 1.15e+00 1.65e+00 1.03e+00 0.00e+00 0.00e+00 +bytes total: 6.88e+06 4.01e+06 2.36e+06 0.00e+00 0.00e+00 4.22e+03 +bytes remote: 2.91e+06 1.18e+06 1.12e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 118024 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -945,18 +957,21 @@ MA usage statistics: 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, 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, + 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, 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, 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. + 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: 0.9s wall: 1.1s + Total times cpu: 0.9s wall: 2.5s diff --git a/QA/tests/oniom1/oniom1.out b/QA/tests/oniom1/oniom1.out index 45fc7e0606..7de7fad609 100644 --- a/QA/tests/oniom1/oniom1.out +++ b/QA/tests/oniom1/oniom1.out @@ -1,3 +1,4 @@ +All connections between all procs tested: SUCCESS argument 1 = oniom1.nw @@ -89,7 +90,7 @@ task oniom - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -97,7 +98,7 @@ task oniom Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -122,29 +123,31 @@ task oniom Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Tue Oct 26 19:50:24 2010 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 10 17:10:04 2013 - compiled = Tue_Oct_26_14:47:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = oniom1.nw - prefix = oniom1. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.db - status = startup - nproc = 4 - time left = -1s + compiled = Tue_Sep_10_14:29:07_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + nwchem branch = Development + nwchem revision = 24566 + ga revision = 10418 + input = oniom1.nw + prefix = oniom1. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.db + status = startup + nproc = 4 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -152,8 +155,8 @@ task oniom Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -162,8 +165,8 @@ task oniom ------------------- - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: Basis "ao basis" -> "" (spherical) ----- @@ -376,9 +379,9 @@ task oniom Vectors ------- - High-model /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.hmmos - Low-real /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lrmos - Low-model /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lmmos + High-model /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.hmmos + Low-real /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lrmos + Low-model /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lmmos Geometry -------- @@ -471,7 +474,7 @@ task oniom charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lrmos + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lrmos use symmetry = T symmetry adapt = T @@ -491,7 +494,7 @@ task oniom a" 27 - Forming initial guess at 0.1s + Forming initial guess at 1.2s Superposition of Atomic Density Guess @@ -499,9 +502,9 @@ task oniom Sum of atomic energies: -77.83732658 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.aoints.0 Record size in doubles = 65536 No. of integs per rec = 65534 - Max. records in memory = 190 Max. records in file = 20842 + Max. records in memory = 190 Max. records in file = 7783 No. of bits per label = 8 No. of bits per value = 32 @@ -551,7 +554,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a' 17 a' 18 a" 19 a' - Starting SCF solution at 0.4s + Starting SCF solution at 1.5s @@ -568,16 +571,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------------- --------- --------- -------- 1 -78.5871072553 3.79D-01 1.06D-01 0.4 2 -78.6177563281 1.07D-01 2.44D-02 0.5 - 3 -78.6201288176 5.42D-03 1.67D-03 0.7 - 4 -78.6201415714 2.11D-05 4.00D-06 1.0 - 5 -78.6201415716 2.80D-08 6.13D-09 1.3 + 3 -78.6201288176 5.42D-03 1.67D-03 0.6 + 4 -78.6201415714 2.11D-05 4.00D-06 0.9 + 5 -78.6201415716 2.80D-08 6.13D-09 1.2 Final UHF results ------------------ Total SCF energy = -78.620141571617 - One electron energy = -177.799783806184 + One electron energy = -177.799783806183 Two electron energy = 62.250958076644 Nuclear repulsion energy = 36.928684157923 @@ -585,7 +588,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Sz(Sz+1) = 0.7500 S^2 = 0.7631 - Time for solution = 1.0s + Time for solution = 0.9s @@ -670,34 +673,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 2 Occ=1.000000D+00 E=-1.121950D+01 Symmetry=a' - MO Center= -4.7D-03, -6.9D-01, 1.8D-17, r^2= 3.0D-02 + MO Center= -4.7D-03, -6.9D-01, -3.6D-18, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.563063 7 C s 59 0.466317 7 C s Vector 3 Occ=1.000000D+00 E=-1.029989D+00 Symmetry=a' - MO Center= -1.4D-03, 1.8D-02, 1.9D-18, r^2= 1.3D+00 + MO Center= -1.4D-03, 1.8D-02, 2.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.343619 3 C s 63 0.325813 7 C s 24 0.253415 3 C s 67 0.156172 7 C s Vector 4 Occ=1.000000D+00 E=-8.400458D-01 Symmetry=a' - MO Center= 9.3D-03, 9.2D-02, -2.0D-17, r^2= 2.2D+00 + MO Center= 9.3D-03, 9.2D-02, -1.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.307501 3 C s 24 0.294324 3 C s 63 -0.264035 7 C s 67 -0.234512 7 C s Vector 5 Occ=1.000000D+00 E=-6.180769D-01 Symmetry=a" - MO Center= -8.1D-02, 2.7D-01, -9.9D-16, r^2= 2.0D+00 + MO Center= -8.1D-02, 2.7D-01, 2.0D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.245445 3 C pz 66 0.191354 7 C pz 27 0.155686 3 C pz 19 0.153513 3 C pz Vector 6 Occ=1.000000D+00 E=-5.750900D-01 Symmetry=a' - MO Center= 2.3D-01, -6.3D-01, -1.9D-15, r^2= 1.5D+00 + MO Center= 2.3D-01, -6.3D-01, 3.9D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.274936 7 C px 38 0.243130 4 H s @@ -705,7 +708,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.158294 3 C px 37 0.151299 4 H s Vector 7 Occ=1.000000D+00 E=-5.434867D-01 Symmetry=a' - MO Center= -2.8D-02, 1.1D-01, -1.5D-17, r^2= 1.7D+00 + MO Center= -2.8D-02, 1.1D-01, 5.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.297567 3 C py 65 -0.267248 7 C py @@ -713,7 +716,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 61 -0.166075 7 C py 69 -0.158323 7 C py Vector 8 Occ=1.000000D+00 E=-5.041772D-01 Symmetry=a" - MO Center= -1.5D-01, -1.1D-01, -3.0D-16, r^2= 2.3D+00 + MO Center= -1.5D-01, -1.1D-01, 4.3D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.228340 7 C pz 23 -0.197759 3 C pz @@ -721,82 +724,82 @@ File balance: exchanges= 0 moved= 0 time= 0.0 70 0.184210 7 C pz 27 -0.162725 3 C pz Vector 9 Occ=1.000000D+00 E=-3.486363D-01 Symmetry=a' - MO Center= 1.7D-02, 5.3D-01, 2.0D-15, r^2= 1.8D+00 + MO Center= 1.7D-02, 5.3D-01, -4.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.468806 3 C px 21 0.414731 3 C px 17 0.244129 3 C px 38 -0.159435 4 H s Vector 10 Occ=0.000000D+00 E= 4.524123D-02 Symmetry=a' - MO Center= 1.9D-01, -6.8D-01, 1.5D-16, r^2= 1.6D+01 + MO Center= 1.9D-01, -6.8D-01, 7.2D-16, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 7.071161 7 C s 40 -1.825446 4 H s - 54 -1.404855 6 H s 47 -1.404855 5 H s - 30 1.016476 3 C py 11 -0.911878 2 H s - 4 -0.911878 1 H s 28 -0.879566 3 C s + 47 -1.404855 5 H s 54 -1.404855 6 H s + 30 1.016476 3 C py 4 -0.911878 1 H s + 11 -0.911878 2 H s 28 -0.879566 3 C s 39 -0.420646 4 H s 46 -0.377689 5 H s Vector 11 Occ=0.000000D+00 E= 6.163529D-02 Symmetry=a' - MO Center= -8.5D-02, 8.9D-01, -2.7D-15, r^2= 1.8D+01 + MO Center= -8.5D-02, 8.9D-01, 4.7D-16, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 6.878085 7 C s 28 -6.502289 3 C s - 4 2.435095 1 H s 11 2.435095 2 H s - 54 -2.003713 6 H s 47 -2.003713 5 H s - 40 -0.603319 4 H s 73 0.447242 7 C py - 72 -0.438915 7 C px 46 -0.317369 5 H s + 71 -6.878085 7 C s 28 6.502289 3 C s + 4 -2.435095 1 H s 11 -2.435095 2 H s + 47 2.003713 5 H s 54 2.003713 6 H s + 40 0.603319 4 H s 73 -0.447242 7 C py + 72 0.438915 7 C px 46 0.317369 5 H s Vector 12 Occ=0.000000D+00 E= 6.612299D-02 Symmetry=a" - MO Center= -3.0D-01, 5.9D-01, -1.0D-14, r^2= 1.8D+01 + MO Center= -3.0D-01, 5.9D-01, -7.8D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -3.501033 2 H s 4 3.501033 1 H s - 31 -2.038344 3 C pz 54 1.726226 6 H s - 47 -1.726226 5 H s 46 0.190068 5 H s + 4 3.501033 1 H s 11 -3.501033 2 H s + 31 -2.038344 3 C pz 47 -1.726226 5 H s + 54 1.726226 6 H s 46 0.190068 5 H s 53 -0.190068 6 H s 74 -0.177123 7 C pz Vector 13 Occ=0.000000D+00 E= 7.654127D-02 Symmetry=a' - MO Center= 1.2D+00, -1.2D+00, 3.0D-15, r^2= 1.5D+01 + MO Center= 1.2D+00, -1.2D+00, -1.3D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 4.776066 4 H s 54 -2.272873 6 H s - 47 -2.272873 5 H s 72 -1.781754 7 C px + 40 4.776066 4 H s 47 -2.272873 5 H s + 54 -2.272873 6 H s 72 -1.781754 7 C px 71 -0.613900 7 C s 29 0.369772 3 C px 28 0.351542 3 C s 39 -0.311639 4 H s - 53 0.198332 6 H s 46 0.198332 5 H s + 46 0.198332 5 H s 53 0.198332 6 H s Vector 14 Occ=0.000000D+00 E= 9.520403D-02 Symmetry=a" - MO Center= -6.3D-01, -5.2D-02, -3.0D-14, r^2= 2.0D+01 + MO Center= -6.3D-01, -5.2D-02, -4.5D-14, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 4.726436 5 H s 54 -4.726436 6 H s - 11 -4.463968 2 H s 4 4.463968 1 H s + 4 4.463968 1 H s 11 -4.463968 2 H s 31 -2.695413 3 C pz 74 2.585501 7 C pz - 53 0.237016 6 H s 46 -0.237016 5 H s + 46 -0.237016 5 H s 53 0.237016 6 H s Vector 15 Occ=0.000000D+00 E= 1.427618D-01 Symmetry=a' - MO Center= 5.8D-02, -2.9D-01, -1.2D-15, r^2= 1.2D+01 + MO Center= 5.8D-02, -2.9D-01, 8.1D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 3.280793 3 C s 73 -2.368902 7 C py 30 1.204435 3 C py 71 1.034393 7 C s 47 -0.956752 5 H s 54 -0.956752 6 H s - 72 -0.644176 7 C px 11 -0.497028 2 H s - 4 -0.497028 1 H s 3 -0.354687 1 H s + 72 -0.644176 7 C px 4 -0.497028 1 H s + 11 -0.497028 2 H s 3 -0.354687 1 H s Vector 16 Occ=0.000000D+00 E= 1.483104D-01 Symmetry=a' - MO Center= 4.3D-02, 9.6D-01, -1.7D-17, r^2= 1.2D+01 + MO Center= 4.3D-02, 9.6D-01, -2.6D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.146778 3 C px 71 -1.959711 7 C s 28 1.735144 3 C s 72 -1.385647 7 C px 40 -0.822827 4 H s 30 -0.758605 3 C py 39 0.523920 4 H s 25 -0.505090 3 C px - 73 -0.485438 7 C py 54 0.368851 6 H s + 73 -0.485438 7 C py 47 0.368851 5 H s Vector 17 Occ=0.000000D+00 E= 1.552235D-01 Symmetry=a' - MO Center= -7.3D-01, -1.8D-01, 1.3D-14, r^2= 1.2D+01 + MO Center= -7.3D-01, -1.8D-01, -2.8D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 9.180507 7 C s 28 -6.715461 3 C s @@ -806,24 +809,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.812736 4 H s 29 0.704342 3 C px Vector 18 Occ=0.000000D+00 E= 1.615158D-01 Symmetry=a" - MO Center= 6.7D-01, -8.8D-01, -1.4D-14, r^2= 1.0D+01 + MO Center= 6.7D-01, -8.8D-01, 2.0D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 6.016531 7 C pz 47 4.498081 5 H s 54 -4.498081 6 H s 31 -3.994985 3 C pz - 11 -2.106309 2 H s 4 2.106309 1 H s - 53 -1.271291 6 H s 46 1.271291 5 H s - 10 -0.618152 2 H s 3 0.618152 1 H s + 4 2.106309 1 H s 11 -2.106309 2 H s + 46 1.271291 5 H s 53 -1.271291 6 H s + 3 0.618152 1 H s 10 -0.618152 2 H s Vector 19 Occ=0.000000D+00 E= 1.825413D-01 Symmetry=a' - MO Center= -2.3D-01, 2.3D-01, -1.5D-14, r^2= 1.4D+01 + MO Center= -2.3D-01, 2.3D-01, -9.1D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 24.134063 7 C s 28 -22.363737 3 C s - 30 9.574782 3 C py 73 8.597573 7 C py - 47 3.120267 5 H s 54 3.120267 6 H s - 72 3.040556 7 C px 11 -2.567189 2 H s - 4 -2.567189 1 H s 40 -2.383994 4 H s + 71 -24.134063 7 C s 28 22.363737 3 C s + 30 -9.574782 3 C py 73 -8.597573 7 C py + 47 -3.120267 5 H s 54 -3.120267 6 H s + 72 -3.040556 7 C px 4 2.567189 1 H s + 11 2.567189 2 H s 40 2.383994 4 H s Vector 20 Occ=0.000000D+00 E= 1.995391D-01 Symmetry=a' MO Center= 2.1D-01, -1.3D+00, -5.6D-15, r^2= 1.2D+01 @@ -836,47 +839,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 -1.491308 6 H s 73 1.043889 7 C py Vector 21 Occ=0.000000D+00 E= 2.083441D-01 Symmetry=a" - MO Center= -1.5D-01, 6.3D-01, 4.8D-14, r^2= 1.3D+01 + MO Center= -1.5D-01, 6.3D-01, 5.5D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 7.689806 3 C pz 4 -7.081459 1 H s - 11 7.081459 2 H s 74 -1.544342 7 C pz - 3 -1.471491 1 H s 10 1.471491 2 H s - 47 0.370960 5 H s 54 -0.370960 6 H s - 27 -0.208861 3 C pz 70 -0.202350 7 C pz + 31 -7.689806 3 C pz 4 7.081459 1 H s + 11 -7.081459 2 H s 74 1.544342 7 C pz + 3 1.471491 1 H s 10 -1.471491 2 H s + 47 -0.370960 5 H s 54 0.370960 6 H s + 27 0.208861 3 C pz 70 0.202350 7 C pz Vector 22 Occ=0.000000D+00 E= 2.119523D-01 Symmetry=a' - MO Center= -1.0D-01, 7.5D-01, -1.1D-14, r^2= 1.3D+01 + MO Center= -1.0D-01, 7.5D-01, 1.6D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 28.217917 3 C s 71 -24.776469 7 C s 73 -5.798855 7 C py 30 -4.699552 3 C py - 11 -2.696707 2 H s 4 -2.696707 1 H s - 72 2.535407 7 C px 54 2.381207 6 H s - 47 2.381207 5 H s 40 -2.210701 4 H s + 4 -2.696707 1 H s 11 -2.696707 2 H s + 72 2.535407 7 C px 47 2.381207 5 H s + 54 2.381207 6 H s 40 -2.210701 4 H s Vector 23 Occ=0.000000D+00 E= 2.810737D-01 Symmetry=a' - MO Center= 2.2D-01, 7.9D-01, 3.9D-15, r^2= 7.9D+00 + MO Center= 2.2D-01, 7.9D-01, -2.2D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 4.337706 3 C s 40 -3.155181 4 H s - 10 -2.328106 2 H s 3 -2.328106 1 H s + 3 -2.328106 1 H s 10 -2.328106 2 H s 71 -2.255740 7 C s 24 2.141534 3 C s 72 1.712940 7 C px 47 1.152853 5 H s 54 1.152853 6 H s 73 -0.845361 7 C py Vector 24 Occ=0.000000D+00 E= 2.921968D-01 Symmetry=a" - MO Center= -4.9D-01, -4.9D-01, -1.5D-14, r^2= 7.2D+00 + MO Center= -4.9D-01, -4.9D-01, -3.8D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.432866 3 C pz 47 -2.193680 5 H s - 54 2.193680 6 H s 53 -1.967663 6 H s - 46 1.967663 5 H s 10 1.786290 2 H s - 3 -1.786290 1 H s 74 -1.496570 7 C pz + 54 2.193680 6 H s 46 1.967663 5 H s + 53 -1.967663 6 H s 3 -1.786290 1 H s + 10 1.786290 2 H s 74 -1.496570 7 C pz 4 -1.454206 1 H s 11 1.454206 2 H s Vector 25 Occ=0.000000D+00 E= 3.154150D-01 Symmetry=a' - MO Center= 5.3D-01, -6.0D-01, -9.0D-15, r^2= 7.0D+00 + MO Center= 5.3D-01, -6.0D-01, -1.8D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 4.940773 3 C s 39 -2.838500 4 H s @@ -886,27 +889,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 1.221295 4 H s 24 1.104311 3 C s Vector 26 Occ=0.000000D+00 E= 3.483461D-01 Symmetry=a" - MO Center= -2.2D-01, 6.4D-01, -2.1D-15, r^2= 8.4D+00 + MO Center= -2.2D-01, 6.4D-01, 2.0D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.989180 2 H s 3 -2.989180 1 H s - 27 1.784640 3 C pz 47 1.770564 5 H s - 54 -1.770564 6 H s 46 -1.662468 5 H s - 53 1.662468 6 H s 31 1.535387 3 C pz - 70 -1.347766 7 C pz 11 -0.552940 2 H s + 3 2.989180 1 H s 10 -2.989180 2 H s + 27 -1.784640 3 C pz 47 -1.770564 5 H s + 54 1.770564 6 H s 46 1.662468 5 H s + 53 -1.662468 6 H s 31 -1.535387 3 C pz + 70 1.347766 7 C pz 4 -0.552940 1 H s Vector 27 Occ=0.000000D+00 E= 3.921408D-01 Symmetry=a' - MO Center= 2.7D-02, -1.0D+00, -1.0D-15, r^2= 7.4D+00 + MO Center= 2.7D-02, -1.0D+00, 2.1D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 31.594167 7 C s 28 -18.721986 3 C s 30 5.274141 3 C py 73 4.528802 7 C py 39 -4.415010 4 H s 46 -4.349104 5 H s 53 -4.349104 6 H s 67 3.036535 7 C s - 40 -2.097032 4 H s 54 -1.885141 6 H s + 40 -2.097032 4 H s 47 -1.885141 5 H s Vector 28 Occ=0.000000D+00 E= 4.527781D-01 Symmetry=a' - MO Center= -1.2D-03, -3.5D-01, 1.8D-15, r^2= 5.3D+00 + MO Center= -1.2D-03, -3.5D-01, 1.3D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 3.564629 7 C s 26 2.749150 3 C py @@ -916,49 +919,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 -1.773106 5 H s 54 -1.773106 6 H s Vector 29 Occ=0.000000D+00 E= 5.680266D-01 Symmetry=a" - MO Center= 1.1D-01, -3.1D-01, 1.6D-15, r^2= 5.2D+00 + MO Center= 1.1D-01, -3.1D-01, -4.8D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 2.160373 3 C pz 11 1.844584 2 H s - 4 -1.844584 1 H s 10 1.581669 2 H s - 3 -1.581669 1 H s 53 -1.499854 6 H s - 46 1.499854 5 H s 52 1.228325 6 H s - 45 -1.228325 5 H s 70 -1.188647 7 C pz + 31 2.160373 3 C pz 4 -1.844584 1 H s + 11 1.844584 2 H s 3 -1.581669 1 H s + 10 1.581669 2 H s 46 1.499854 5 H s + 53 -1.499854 6 H s 45 -1.228325 5 H s + 52 1.228325 6 H s 70 -1.188647 7 C pz UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 2 Occ=1.000000D+00 E=-1.120604D+01 Symmetry=a' - MO Center= -1.5D-02, 7.9D-01, 4.1D-18, r^2= 2.8D-02 + MO Center= -1.5D-02, 7.9D-01, -2.8D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.563664 3 C s 16 0.466686 3 C s Vector 3 Occ=1.000000D+00 E=-9.935224D-01 Symmetry=a' - MO Center= -2.0D-03, -3.3D-01, 3.4D-16, r^2= 1.2D+00 + MO Center= -2.0D-03, -3.3D-01, -2.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.389886 7 C s 67 0.251215 7 C s 20 0.243627 3 C s 59 -0.153934 7 C s Vector 4 Occ=1.000000D+00 E=-7.865057D-01 Symmetry=a' - MO Center= 1.2D-02, 4.6D-01, -1.1D-15, r^2= 2.0D+00 + MO Center= 1.2D-02, 4.6D-01, 2.3D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.339049 3 C s 24 0.222272 3 C s - 63 -0.186033 7 C s 9 0.156530 2 H s - 2 0.156530 1 H s + 63 -0.186033 7 C s 2 0.156530 1 H s + 9 0.156530 2 H s Vector 5 Occ=1.000000D+00 E=-6.071664D-01 Symmetry=a" - MO Center= -9.1D-02, 1.7D-01, 1.6D-14, r^2= 2.1D+00 + MO Center= -9.1D-02, 1.7D-01, 1.6D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.209862 7 C pz 23 0.205192 3 C pz 2 0.166206 1 H s 9 -0.166206 2 H s Vector 6 Occ=1.000000D+00 E=-5.434226D-01 Symmetry=a' - MO Center= 2.3D-01, -8.4D-01, 4.8D-15, r^2= 1.3D+00 + MO Center= 2.3D-01, -8.4D-01, -6.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.305687 7 C px 38 0.238933 4 H s @@ -966,7 +969,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.154238 4 H s Vector 7 Occ=1.000000D+00 E=-5.308917D-01 Symmetry=a' - MO Center= -5.7D-04, 7.1D-02, -8.2D-17, r^2= 1.7D+00 + MO Center= -5.7D-04, 7.1D-02, 9.0D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.295340 7 C py 22 -0.266202 3 C py @@ -974,84 +977,84 @@ File balance: exchanges= 0 moved= 0 time= 0.0 69 0.171386 7 C py 26 -0.155946 3 C py Vector 8 Occ=1.000000D+00 E=-4.984870D-01 Symmetry=a" - MO Center= -1.3D-01, 3.2D-02, -9.0D-15, r^2= 2.4D+00 + MO Center= -1.3D-01, 3.2D-02, 1.2D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.220433 7 C pz 23 -0.184962 3 C pz - 9 0.183975 2 H s 2 -0.183975 1 H s + 2 -0.183975 1 H s 9 0.183975 2 H s 45 -0.178115 5 H s 52 0.178115 6 H s 70 0.169601 7 C pz Vector 9 Occ=0.000000D+00 E= 4.600357D-02 Symmetry=a' - MO Center= 1.7D-01, -8.2D-01, -6.8D-16, r^2= 1.6D+01 + MO Center= 1.7D-01, -8.2D-01, 4.8D-16, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 7.245855 7 C s 40 -1.848520 4 H s - 54 -1.475103 6 H s 47 -1.475103 5 H s + 47 -1.475103 5 H s 54 -1.475103 6 H s 30 1.016295 3 C py 28 -0.945234 3 C s 4 -0.863284 1 H s 11 -0.863284 2 H s - 39 -0.428394 4 H s 53 -0.389290 6 H s + 39 -0.428394 4 H s 46 -0.389290 5 H s Vector 10 Occ=0.000000D+00 E= 6.277134D-02 Symmetry=a' - MO Center= -4.0D-02, 1.0D+00, -1.9D-14, r^2= 1.8D+01 + MO Center= -4.0D-02, 1.0D+00, 3.8D-16, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 6.635811 7 C s 28 -6.538903 3 C s - 4 2.503862 1 H s 11 2.503862 2 H s - 54 -2.039576 6 H s 47 -2.039576 5 H s - 72 -0.526287 7 C px 73 0.431240 7 C py - 40 -0.390923 4 H s 46 -0.296343 5 H s + 71 -6.635811 7 C s 28 6.538903 3 C s + 4 -2.503862 1 H s 11 -2.503862 2 H s + 47 2.039576 5 H s 54 2.039576 6 H s + 72 0.526287 7 C px 73 -0.431240 7 C py + 40 0.390923 4 H s 46 0.296343 5 H s Vector 11 Occ=0.000000D+00 E= 6.647454D-02 Symmetry=a" - MO Center= -3.2D-01, 5.5D-01, -1.3D-14, r^2= 1.8D+01 + MO Center= -3.2D-01, 5.5D-01, -2.2D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.494005 1 H s 11 -3.494005 2 H s 31 -2.044656 3 C pz 47 -1.762205 5 H s - 54 1.762205 6 H s 53 -0.191740 6 H s - 46 0.191740 5 H s 74 -0.187894 7 C pz + 54 1.762205 6 H s 46 0.191740 5 H s + 53 -0.191740 6 H s 74 -0.187894 7 C pz Vector 12 Occ=0.000000D+00 E= 7.484993D-02 Symmetry=a' - MO Center= 9.8D-01, -5.9D-01, 6.5D-14, r^2= 1.5D+01 + MO Center= 9.8D-01, -5.9D-01, 5.0D-15, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 4.299714 4 H s 54 -1.926401 6 H s - 47 -1.926401 5 H s 72 -1.679012 7 C px + 40 4.299714 4 H s 47 -1.926401 5 H s + 54 -1.926401 6 H s 72 -1.679012 7 C px 71 -1.017679 7 C s 28 0.742250 3 C s 29 0.616889 3 C px 39 -0.357073 4 H s 46 0.233573 5 H s 53 0.233573 6 H s Vector 13 Occ=0.000000D+00 E= 9.544510D-02 Symmetry=a" - MO Center= -6.1D-01, -6.7D-03, -3.0D-15, r^2= 2.0D+01 + MO Center= -6.1D-01, -6.7D-03, 4.2D-14, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 4.695345 6 H s 47 -4.695345 5 H s - 11 4.509134 2 H s 4 -4.509134 1 H s - 31 2.715079 3 C pz 74 -2.565268 7 C pz - 53 -0.241246 6 H s 46 0.241246 5 H s + 47 4.695345 5 H s 54 -4.695345 6 H s + 4 4.509134 1 H s 11 -4.509134 2 H s + 31 -2.715079 3 C pz 74 2.565268 7 C pz + 46 -0.241246 5 H s 53 0.241246 6 H s Vector 14 Occ=0.000000D+00 E= 9.774631D-02 Symmetry=a' - MO Center= 1.6D-01, 9.8D-02, 2.7D-15, r^2= 9.9D+00 + MO Center= 1.6D-01, 9.8D-02, 2.4D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.662769 4 H s 54 -1.307114 6 H s - 47 -1.307114 5 H s 29 -1.093539 3 C px + 40 2.662769 4 H s 47 -1.307114 5 H s + 54 -1.307114 6 H s 29 -1.093539 3 C px 71 0.653713 7 C s 28 -0.607848 3 C s 72 -0.441082 7 C px 30 0.286388 3 C py 73 0.190425 7 C py 21 -0.176673 3 C px Vector 15 Occ=0.000000D+00 E= 1.432331D-01 Symmetry=a' - MO Center= 5.8D-02, -2.6D-01, -2.1D-15, r^2= 1.2D+01 + MO Center= 5.8D-02, -2.6D-01, 4.6D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 3.284303 3 C s 73 -2.310859 7 C py 30 1.280229 3 C py 71 1.132355 7 C s 47 -0.947285 5 H s 54 -0.947285 6 H s 72 -0.702300 7 C px 4 -0.563841 1 H s - 11 -0.563841 2 H s 10 -0.369446 2 H s + 11 -0.563841 2 H s 3 -0.369446 1 H s Vector 16 Occ=0.000000D+00 E= 1.567043D-01 Symmetry=a' - MO Center= -6.0D-01, -3.4D-01, 3.7D-15, r^2= 1.2D+01 + MO Center= -6.0D-01, -3.4D-01, -5.6D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 9.298425 7 C s 28 -7.672674 3 C s @@ -1061,57 +1064,57 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 1.244386 3 C px 39 0.945031 4 H s Vector 17 Occ=0.000000D+00 E= 1.623620D-01 Symmetry=a" - MO Center= 6.7D-01, -8.8D-01, -8.6D-14, r^2= 1.1D+01 + MO Center= 6.7D-01, -8.8D-01, 2.4D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 6.024942 7 C pz 47 4.536328 5 H s 54 -4.536328 6 H s 31 -3.952264 3 C pz - 11 -2.071262 2 H s 4 2.071262 1 H s - 53 -1.261574 6 H s 46 1.261574 5 H s - 10 -0.607355 2 H s 3 0.607355 1 H s + 4 2.071262 1 H s 11 -2.071262 2 H s + 46 1.261574 5 H s 53 -1.261574 6 H s + 3 0.607355 1 H s 10 -0.607355 2 H s Vector 18 Occ=0.000000D+00 E= 1.808297D-01 Symmetry=a' - MO Center= 1.0D-01, 5.3D-01, -3.6D-14, r^2= 1.4D+01 + MO Center= 1.0D-01, 5.3D-01, -3.1D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 23.931895 7 C s 28 -21.133986 3 C s 30 9.458798 3 C py 73 8.310437 7 C py 72 3.254385 7 C px 47 2.742824 5 H s - 54 2.742824 6 H s 11 -2.698775 2 H s - 4 -2.698775 1 H s 40 -2.049779 4 H s + 54 2.742824 6 H s 4 -2.698775 1 H s + 11 -2.698775 2 H s 40 -2.049779 4 H s Vector 19 Occ=0.000000D+00 E= 2.012550D-01 Symmetry=a' - MO Center= -4.2D-02, -1.4D+00, 1.1D-14, r^2= 1.2D+01 + MO Center= -4.2D-02, -1.4D+00, -4.5D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 24.049187 7 C s 28 -10.932981 3 C s - 54 -3.186708 6 H s 47 -3.186708 5 H s + 47 -3.186708 5 H s 54 -3.186708 6 H s 40 -3.061733 4 H s 30 2.982648 3 C py - 73 1.729969 7 C py 53 -1.661962 6 H s - 46 -1.661962 5 H s 39 -1.607424 4 H s + 73 1.729969 7 C py 46 -1.661962 5 H s + 53 -1.661962 6 H s 39 -1.607424 4 H s Vector 20 Occ=0.000000D+00 E= 2.097603D-01 Symmetry=a" - MO Center= -1.6D-01, 6.1D-01, 1.3D-12, r^2= 1.3D+01 + MO Center= -1.6D-01, 6.1D-01, 2.2D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 7.763766 3 C pz 4 -7.089814 1 H s - 11 7.089814 2 H s 74 -1.609554 7 C pz - 3 -1.531339 1 H s 10 1.531339 2 H s - 54 -0.333660 6 H s 47 0.333660 5 H s - 70 -0.201551 7 C pz 27 -0.190165 3 C pz + 31 -7.763766 3 C pz 4 7.089814 1 H s + 11 -7.089814 2 H s 74 1.609554 7 C pz + 3 1.531339 1 H s 10 -1.531339 2 H s + 47 -0.333660 5 H s 54 0.333660 6 H s + 70 0.201551 7 C pz 27 0.190165 3 C pz Vector 21 Occ=0.000000D+00 E= 2.173035D-01 Symmetry=a' - MO Center= -4.2D-01, 1.1D+00, -1.8D-12, r^2= 1.1D+01 + MO Center= -4.2D-01, 1.1D+00, -3.4D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 26.836652 3 C s 71 -21.588203 7 C s 73 -5.897964 7 C py 30 -4.759032 3 C py - 11 -2.279039 2 H s 4 -2.279039 1 H s - 72 1.705843 7 C px 10 -1.284062 2 H s - 3 -1.284062 1 H s 40 -1.200110 4 H s + 4 -2.279039 1 H s 11 -2.279039 2 H s + 72 1.705843 7 C px 3 -1.284062 1 H s + 10 -1.284062 2 H s 40 -1.200110 4 H s Vector 22 Occ=0.000000D+00 E= 2.250724D-01 Symmetry=a' - MO Center= 2.0D-01, 3.8D-01, 3.5D-13, r^2= 8.7D+00 + MO Center= 2.0D-01, 3.8D-01, -3.1D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 7.985307 3 C s 71 -6.023624 7 C s @@ -1121,27 +1124,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 73 -1.098578 7 C py 29 0.933747 3 C px Vector 23 Occ=0.000000D+00 E= 2.930892D-01 Symmetry=a" - MO Center= -5.1D-01, -6.1D-01, 2.6D-13, r^2= 7.1D+00 + MO Center= -5.1D-01, -6.1D-01, 3.4D-13, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 2.258909 3 C pz 54 2.251457 6 H s - 47 -2.251457 5 H s 46 2.039647 5 H s + 31 2.258909 3 C pz 47 -2.251457 5 H s + 54 2.251457 6 H s 46 2.039647 5 H s 53 -2.039647 6 H s 3 -1.652157 1 H s 10 1.652157 2 H s 74 -1.439977 7 C pz 4 -1.389099 1 H s 11 1.389099 2 H s Vector 24 Occ=0.000000D+00 E= 2.943942D-01 Symmetry=a' - MO Center= 2.6D-01, 6.2D-01, -2.1D-14, r^2= 8.1D+00 + MO Center= 2.6D-01, 6.2D-01, -3.1D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 4.128221 3 C s 40 -3.085664 4 H s 3 -2.207972 1 H s 10 -2.207972 2 H s 71 -1.950005 7 C s 24 1.869561 3 C s 72 1.425898 7 C px 39 1.101418 4 H s - 73 -1.007234 7 C py 54 0.913262 6 H s + 73 -1.007234 7 C py 30 -0.910366 3 C py Vector 25 Occ=0.000000D+00 E= 3.258109D-01 Symmetry=a' - MO Center= 4.6D-01, -2.0D-01, -2.9D-15, r^2= 7.4D+00 + MO Center= 4.6D-01, -2.0D-01, 1.2D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 6.544583 3 C s 71 -3.925895 7 C s @@ -1151,44 +1154,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 1.301390 7 C px 73 -1.098626 7 C py Vector 26 Occ=0.000000D+00 E= 3.530405D-01 Symmetry=a" - MO Center= -1.9D-01, 7.6D-01, -5.5D-14, r^2= 8.3D+00 + MO Center= -1.9D-01, 7.6D-01, -8.1D-15, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.080629 1 H s 10 -3.080629 2 H s 27 -1.836674 3 C pz 47 -1.646283 5 H s - 54 1.646283 6 H s 53 -1.579949 6 H s - 46 1.579949 5 H s 31 -1.572086 3 C pz - 70 1.291980 7 C pz 11 0.557802 2 H s + 54 1.646283 6 H s 46 1.579949 5 H s + 53 -1.579949 6 H s 31 -1.572086 3 C pz + 70 1.291980 7 C pz 4 -0.557802 1 H s Vector 27 Occ=0.000000D+00 E= 3.940863D-01 Symmetry=a' - MO Center= 6.3D-02, -1.0D+00, -4.4D-14, r^2= 7.5D+00 + MO Center= 6.3D-02, -1.0D+00, 3.7D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 31.409161 7 C s 28 -18.294173 3 C s 30 5.218669 3 C py 39 -4.519676 4 H s - 73 4.432893 7 C py 53 -4.318578 6 H s - 46 -4.318578 5 H s 67 3.055979 7 C s + 73 4.432893 7 C py 46 -4.318578 5 H s + 53 -4.318578 6 H s 67 3.055979 7 C s 40 -2.131696 4 H s 47 -1.901145 5 H s Vector 28 Occ=0.000000D+00 E= 4.669562D-01 Symmetry=a' - MO Center= -3.6D-03, -3.1D-01, 1.2D-15, r^2= 5.3D+00 + MO Center= -3.6D-03, -3.1D-01, 2.0D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 3.558270 7 C s 24 -2.807219 3 C s 26 2.769461 3 C py 69 2.590143 7 C py 73 -2.534249 7 C py 71 2.468453 7 C s - 30 -2.270863 3 C py 54 -1.771502 6 H s - 47 -1.771502 5 H s 28 1.550177 3 C s + 30 -2.270863 3 C py 47 -1.771502 5 H s + 54 -1.771502 6 H s 28 1.550177 3 C s Vector 29 Occ=0.000000D+00 E= 5.701764D-01 Symmetry=a" - MO Center= 1.1D-01, -3.2D-01, 2.3D-15, r^2= 5.2D+00 + MO Center= 1.1D-01, -3.2D-01, -1.2D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 2.141835 3 C pz 11 1.830786 2 H s - 4 -1.830786 1 H s 3 -1.574574 1 H s + 31 2.141835 3 C pz 4 -1.830786 1 H s + 11 1.830786 2 H s 3 -1.574574 1 H s 10 1.574574 2 H s 46 1.496751 5 H s - 53 -1.496751 6 H s 52 1.231313 6 H s - 45 -1.231313 5 H s 70 -1.193527 7 C pz + 53 -1.496751 6 H s 45 -1.231313 5 H s + 52 1.231313 6 H s 70 -1.193527 7 C pz center of mass @@ -1272,7 +1275,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -10.197718 -11.231517 -10.709850 11.743649 - Parallel integral file used 41 records with 0 large values + Parallel integral file used 42 records with 0 large values ONIOM LOW+MODEL --------------- @@ -1292,7 +1295,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lmmos + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lmmos use symmetry = T symmetry adapt = T @@ -1312,7 +1315,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 a" 14 - Forming initial guess at 1.7s + Forming initial guess at 3.4s Superposition of Atomic Density Guess @@ -1320,15 +1323,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Sum of atomic energies: -39.16857237 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 65534 - Max. records in memory = 190 Max. records in file = 20842 - No. of bits per label = 8 No. of bits per value = 32 - - #quartets = 3.346D+04 #integrals = 2.494D+05 #direct = 0.0% #cached =100.0% + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 65534 + Max. records in memory = 190 Max. records in file = 7783 + No. of bits per label = 8 No. of bits per value = 32 + + File balance: exchanges= 0 moved= 0 time= 0.0 @@ -1370,7 +1373,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 a' 12 a' 13 a' 14 a" 15 a' - Starting SCF solution at 1.7s + Starting SCF solution at 3.5s @@ -1385,11 +1388,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -39.5592282352 2.61D-01 1.25D-01 1.5 - 2 -39.5726107426 4.81D-02 1.72D-02 1.5 - 3 -39.5733820082 2.20D-03 7.52D-04 1.6 - 4 -39.5733840091 2.45D-06 7.36D-07 1.6 - 5 -39.5733840091 9.72D-08 2.96D-08 1.7 + 1 -39.5592282352 2.61D-01 1.25D-01 1.4 + 2 -39.5726107426 4.81D-02 1.72D-02 1.4 + 3 -39.5733820082 2.20D-03 7.52D-04 1.4 + 4 -39.5733840091 2.45D-06 7.36D-07 1.5 + 5 -39.5733840091 9.72D-08 2.96D-08 1.6 Final UHF results @@ -1479,14 +1482,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 2 Occ=1.000000D+00 E=-9.477694D-01 Symmetry=a' - MO Center= 1.8D-03, 8.0D-01, -5.7D-17, r^2= 9.5D-01 + MO Center= 1.8D-03, 8.0D-01, 1.8D-15, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.460614 3 C s 24 0.364330 3 C s 16 -0.179483 3 C s Vector 3 Occ=1.000000D+00 E=-5.850925D-01 Symmetry=a' - MO Center= -2.6D-03, 5.5D-01, -4.0D-15, r^2= 1.2D+00 + MO Center= -2.6D-03, 5.5D-01, -3.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.313187 3 C py 38 -0.241784 4 H s @@ -1494,38 +1497,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.160983 4 H s Vector 4 Occ=1.000000D+00 E=-5.762179D-01 Symmetry=a" - MO Center= 1.4D-02, 1.1D+00, -5.0D-15, r^2= 1.2D+00 + MO Center= 1.4D-02, 1.1D+00, 3.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.314263 3 C pz 9 -0.210662 2 H s - 2 0.210662 1 H s 27 0.203150 3 C pz + 23 0.314263 3 C pz 2 0.210662 1 H s + 9 -0.210662 2 H s 27 0.203150 3 C pz 19 0.197783 3 C pz Vector 5 Occ=1.000000D+00 E=-3.843684D-01 Symmetry=a' - MO Center= -4.1D-02, 8.0D-01, -2.3D-17, r^2= 1.2D+00 + MO Center= -4.1D-02, 8.0D-01, -1.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.455344 3 C px 21 0.434501 3 C px 17 0.255674 3 C px Vector 6 Occ=0.000000D+00 E= 4.565572D-02 Symmetry=a' - MO Center= 5.1D-02, 8.2D-01, 8.5D-17, r^2= 1.4D+01 + MO Center= 5.1D-02, 8.2D-01, -1.2D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 3.799769 3 C s 11 -1.570819 2 H s - 4 -1.570819 1 H s 40 -1.552104 4 H s + 28 3.799769 3 C s 4 -1.570819 1 H s + 11 -1.570819 2 H s 40 -1.552104 4 H s Vector 7 Occ=0.000000D+00 E= 7.441267D-02 Symmetry=a' - MO Center= 4.6D-02, -4.9D-01, 4.5D-16, r^2= 1.4D+01 + MO Center= 4.6D-02, -4.9D-01, 2.2D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 4.489145 4 H s 11 -2.241376 2 H s - 4 -2.241376 1 H s 30 1.468602 3 C py + 40 4.489145 4 H s 4 -2.241376 1 H s + 11 -2.241376 2 H s 30 1.468602 3 C py 39 -0.441586 4 H s 3 0.210885 1 H s 10 0.210885 2 H s Vector 8 Occ=0.000000D+00 E= 7.542073D-02 Symmetry=a" - MO Center= 1.3D-01, 2.1D+00, 9.8D-15, r^2= 1.4D+01 + MO Center= 1.3D-01, 2.1D+00, 7.9D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.852950 1 H s 11 -3.852950 2 H s @@ -1533,68 +1536,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.402869 2 H s Vector 9 Occ=0.000000D+00 E= 1.273464D-01 Symmetry=a' - MO Center= -7.4D-04, 7.9D-01, 4.2D-16, r^2= 9.8D+00 + MO Center= -7.4D-04, 7.9D-01, -7.4D-16, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.242229 3 C px 25 -0.534936 3 C px 28 0.229874 3 C s Vector 10 Occ=0.000000D+00 E= 1.547959D-01 Symmetry=a" - MO Center= -9.3D-02, 7.0D-02, 1.7D-14, r^2= 9.8D+00 + MO Center= -9.3D-02, 7.0D-02, 1.1D-14, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 4.472524 2 H s 4 -4.472524 1 H s - 31 4.066098 3 C pz 3 -1.073124 1 H s - 10 1.073124 2 H s + 4 4.472524 1 H s 11 -4.472524 2 H s + 31 -4.066098 3 C pz 3 1.073124 1 H s + 10 -1.073124 2 H s Vector 11 Occ=0.000000D+00 E= 1.566254D-01 Symmetry=a' - MO Center= -5.2D-02, 1.5D+00, -5.0D-15, r^2= 1.0D+01 + MO Center= -5.2D-02, 1.5D+00, -1.7D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 5.412178 4 H s 30 4.288587 3 C py - 11 -2.674363 2 H s 4 -2.674363 1 H s - 39 1.318549 4 H s 10 -0.644753 2 H s - 3 -0.644753 1 H s + 4 -2.674363 1 H s 11 -2.674363 2 H s + 39 1.318549 4 H s 3 -0.644753 1 H s + 10 -0.644753 2 H s Vector 12 Occ=0.000000D+00 E= 1.860824D-01 Symmetry=a' - MO Center= 5.8D-03, 8.3D-01, -1.7D-14, r^2= 1.1D+01 + MO Center= 5.8D-03, 8.3D-01, 4.5D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 10.814862 3 C s 11 -2.687078 2 H s - 4 -2.687078 1 H s 40 -2.487306 4 H s - 10 -1.296347 2 H s 3 -1.296347 1 H s + 28 10.814862 3 C s 4 -2.687078 1 H s + 11 -2.687078 2 H s 40 -2.487306 4 H s + 3 -1.296347 1 H s 10 -1.296347 2 H s 39 -1.253204 4 H s 24 -0.500512 3 C s 30 0.150672 3 C py Vector 13 Occ=0.000000D+00 E= 2.656830D-01 Symmetry=a' - MO Center= 3.0D-02, 7.7D-01, -2.7D-16, r^2= 6.1D+00 + MO Center= 3.0D-02, 7.7D-01, 2.6D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.773231 3 C s 28 2.026957 3 C s - 39 -2.017194 4 H s 10 -1.969180 2 H s - 3 -1.969180 1 H s 40 0.279273 4 H s + 39 -2.017194 4 H s 3 -1.969180 1 H s + 10 -1.969180 2 H s 40 0.279273 4 H s Vector 14 Occ=0.000000D+00 E= 3.038688D-01 Symmetry=a" - MO Center= 8.1D-02, 1.7D+00, 1.2D-15, r^2= 6.5D+00 + MO Center= 8.1D-02, 1.7D+00, -4.3D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.605867 1 H s 11 -2.605867 2 H s - 10 2.476039 2 H s 3 -2.476039 1 H s - 27 1.555356 3 C pz 31 -0.941894 3 C pz - 19 0.151263 3 C pz + 4 -2.605867 1 H s 11 2.605867 2 H s + 3 2.476039 1 H s 10 -2.476039 2 H s + 27 -1.555356 3 C pz 31 0.941894 3 C pz + 19 -0.151263 3 C pz Vector 15 Occ=0.000000D+00 E= 3.047296D-01 Symmetry=a' - MO Center= 2.7D-02, -2.1D-02, 6.9D-16, r^2= 6.6D+00 + MO Center= 2.7D-02, -2.1D-02, -3.1D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.874324 4 H s 39 -2.871094 4 H s - 26 -1.592154 3 C py 3 1.521849 1 H s - 10 1.521849 2 H s 4 -1.398913 1 H s - 11 -1.398913 2 H s 30 0.825050 3 C py - 28 -0.161760 3 C s + 39 2.871094 4 H s 40 -2.874324 4 H s + 26 1.592154 3 C py 3 -1.521849 1 H s + 10 -1.521849 2 H s 4 1.398913 1 H s + 11 1.398913 2 H s 30 -0.825050 3 C py + 28 0.161760 3 C s Vector 16 Occ=0.000000D+00 E= 5.659803D-01 Symmetry=a" - MO Center= -4.5D-02, 4.8D-01, -1.2D-15, r^2= 4.1D+00 + MO Center= -4.5D-02, 4.8D-01, 1.6D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.080160 3 C pz 27 -1.706133 3 C pz @@ -1607,60 +1610,60 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------------------------------- Vector 2 Occ=1.000000D+00 E=-8.568055D-01 Symmetry=a' - MO Center= 1.4D-02, 8.0D-01, 1.2D-16, r^2= 1.0D+00 + MO Center= 1.4D-02, 8.0D-01, 2.4D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.417594 3 C s 24 0.258981 3 C s 16 -0.166399 3 C s Vector 3 Occ=1.000000D+00 E=-5.704482D-01 Symmetry=a' - MO Center= -9.6D-04, 5.2D-01, -5.0D-15, r^2= 1.2D+00 + MO Center= -9.6D-04, 5.2D-01, -6.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.283523 4 H s 22 -0.274911 3 C py - 18 -0.188545 3 C py 37 0.172983 4 H s - 26 -0.165401 3 C py + 38 -0.283523 4 H s 22 0.274911 3 C py + 18 0.188545 3 C py 37 -0.172983 4 H s + 26 0.165401 3 C py Vector 4 Occ=1.000000D+00 E=-5.611571D-01 Symmetry=a" - MO Center= 1.7D-02, 1.1D+00, -5.4D-15, r^2= 1.2D+00 + MO Center= 1.7D-02, 1.1D+00, 3.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.276138 3 C pz 9 -0.246245 2 H s - 2 0.246245 1 H s 19 0.187692 3 C pz + 23 0.276138 3 C pz 2 0.246245 1 H s + 9 -0.246245 2 H s 19 0.187692 3 C pz 27 0.169364 3 C pz Vector 5 Occ=0.000000D+00 E= 4.779119D-02 Symmetry=a' - MO Center= 5.7D-02, 8.2D-01, 4.5D-17, r^2= 1.4D+01 + MO Center= 5.7D-02, 8.2D-01, -2.1D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 3.983058 3 C s 11 -1.625565 2 H s - 4 -1.625565 1 H s 40 -1.601777 4 H s + 28 3.983058 3 C s 4 -1.625565 1 H s + 11 -1.625565 2 H s 40 -1.601777 4 H s Vector 6 Occ=0.000000D+00 E= 7.089593D-02 Symmetry=a' - MO Center= -4.3D-02, 8.0D-01, 6.1D-16, r^2= 6.4D+00 + MO Center= -4.3D-02, 8.0D-01, -2.9D-16, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.856344 3 C px 21 0.172522 3 C px Vector 7 Occ=0.000000D+00 E= 7.505135D-02 Symmetry=a' - MO Center= 4.7D-02, -5.0D-01, 4.9D-16, r^2= 1.4D+01 + MO Center= 4.7D-02, -5.0D-01, -1.4D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 4.529745 4 H s 11 -2.259159 2 H s - 4 -2.259159 1 H s 30 1.490466 3 C py - 39 -0.452566 4 H s 10 0.216682 2 H s - 3 0.216682 1 H s + 40 4.529745 4 H s 4 -2.259159 1 H s + 11 -2.259159 2 H s 30 1.490466 3 C py + 39 -0.452566 4 H s 3 0.216682 1 H s + 10 0.216682 2 H s Vector 8 Occ=0.000000D+00 E= 7.608755D-02 Symmetry=a" - MO Center= 1.3D-01, 2.1D+00, -4.0D-14, r^2= 1.4D+01 + MO Center= 1.3D-01, 2.1D+00, 8.5D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 3.886566 2 H s 4 -3.886566 1 H s - 31 1.410170 3 C pz 3 0.413756 1 H s - 10 -0.413756 2 H s + 4 3.886566 1 H s 11 -3.886566 2 H s + 31 -1.410170 3 C pz 3 -0.413756 1 H s + 10 0.413756 2 H s Vector 9 Occ=0.000000D+00 E= 1.552417D-01 Symmetry=a" - MO Center= -9.4D-02, 6.0D-02, 9.8D-15, r^2= 9.8D+00 + MO Center= -9.4D-02, 6.0D-02, -9.2D-13, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.453872 1 H s 11 -4.453872 2 H s @@ -1668,62 +1671,62 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -1.083120 2 H s Vector 10 Occ=0.000000D+00 E= 1.571169D-01 Symmetry=a' - MO Center= -5.2D-02, 1.5D+00, -2.1D-14, r^2= 9.9D+00 + MO Center= -5.2D-02, 1.5D+00, 7.1D-13, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 5.383869 4 H s 30 4.285402 3 C py - 11 -2.668290 2 H s 4 -2.668290 1 H s + 4 -2.668290 1 H s 11 -2.668290 2 H s 39 1.327308 4 H s 3 -0.655822 1 H s 10 -0.655822 2 H s Vector 11 Occ=0.000000D+00 E= 1.968571D-01 Symmetry=a' - MO Center= 1.0D-01, 8.3D-01, 7.5D-14, r^2= 1.1D+01 + MO Center= 1.0D-01, 8.3D-01, 2.3D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 10.822285 3 C s 4 -2.677428 1 H s 11 -2.677428 2 H s 40 -2.493617 4 H s 3 -1.272350 1 H s 10 -1.272350 2 H s 39 -1.237757 4 H s 24 -0.635009 3 C s - 29 0.228594 3 C px 9 0.169893 2 H s + 29 0.228594 3 C px 2 0.169893 1 H s Vector 12 Occ=0.000000D+00 E= 2.148386D-01 Symmetry=a' - MO Center= -1.0D-01, 8.0D-01, -1.8D-16, r^2= 5.4D+00 + MO Center= -1.0D-01, 8.0D-01, 2.0D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.980452 3 C px 29 -0.949012 3 C px 28 0.674192 3 C s 17 0.190622 3 C px - 21 0.172875 3 C px 11 -0.168797 2 H s - 4 -0.168797 1 H s 40 -0.166218 4 H s + 21 0.172875 3 C px 4 -0.168797 1 H s + 11 -0.168797 2 H s 40 -0.166218 4 H s Vector 13 Occ=0.000000D+00 E= 2.843014D-01 Symmetry=a' - MO Center= 2.6D-02, 7.5D-01, -4.0D-16, r^2= 6.1D+00 + MO Center= 2.6D-02, 7.5D-01, 1.1D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.799917 3 C s 28 2.527744 3 C s - 39 -2.161966 4 H s 10 -2.074457 2 H s - 3 -2.074457 1 H s 40 0.189079 4 H s + 39 -2.161966 4 H s 3 -2.074457 1 H s + 10 -2.074457 2 H s 40 0.189079 4 H s Vector 14 Occ=0.000000D+00 E= 3.103887D-01 Symmetry=a" - MO Center= 8.1D-02, 1.7D+00, 2.5D-14, r^2= 6.5D+00 + MO Center= 8.1D-02, 1.7D+00, -1.8D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.610544 1 H s 11 -2.610544 2 H s - 10 2.503178 2 H s 3 -2.503178 1 H s - 27 1.580085 3 C pz 31 -0.950383 3 C pz - 19 0.153139 3 C pz + 4 -2.610544 1 H s 11 2.610544 2 H s + 3 2.503178 1 H s 10 -2.503178 2 H s + 27 -1.580085 3 C pz 31 0.950383 3 C pz + 19 -0.153139 3 C pz Vector 15 Occ=0.000000D+00 E= 3.108931D-01 Symmetry=a' - MO Center= 2.8D-02, -1.3D-03, -1.3D-14, r^2= 6.7D+00 + MO Center= 2.8D-02, -1.3D-03, -2.2D-15, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.885298 4 H s 39 -2.879592 4 H s - 26 -1.615180 3 C py 10 1.556448 2 H s - 3 1.556448 1 H s 11 -1.398726 2 H s - 4 -1.398726 1 H s 30 0.834643 3 C py - 28 -0.199292 3 C s 18 -0.151245 3 C py + 39 2.879592 4 H s 40 -2.885298 4 H s + 26 1.615180 3 C py 3 -1.556448 1 H s + 10 -1.556448 2 H s 4 1.398726 1 H s + 11 1.398726 2 H s 30 -0.834643 3 C py + 28 0.199292 3 C s 18 0.151245 3 C py Vector 16 Occ=0.000000D+00 E= 5.700162D-01 Symmetry=a" - MO Center= -4.4D-02, 4.8D-01, -3.6D-15, r^2= 4.1D+00 + MO Center= -4.4D-02, 4.8D-01, 1.4D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.071437 3 C pz 27 -1.702825 3 C pz @@ -1801,7 +1804,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.426745 -6.029342 -5.526213 6.128810 - Parallel integral file used 5 records with 0 large values + Parallel integral file used 6 records with 0 large values ONIOM HIGH+MODEL ---------------- @@ -1821,7 +1824,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.hmmos + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.hmmos use symmetry = T symmetry adapt = T @@ -1841,7 +1844,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 a" 14 - Forming initial guess at 2.1s + Forming initial guess at 4.3s Superposition of Atomic Density Guess @@ -1849,9 +1852,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Sum of atomic energies: -39.16857237 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 190 Max. records in file = 20842 + Max. records in memory = 190 Max. records in file = 7783 No. of bits per label = 8 No. of bits per value = 64 @@ -1899,7 +1902,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 a' 12 a' 13 a' 14 a" 15 a' - Starting SCF solution at 2.1s + Starting SCF solution at 4.4s @@ -1914,11 +1917,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -39.5592282361 2.61D-01 1.25D-01 1.8 - 2 -39.5726107435 4.81D-02 1.72D-02 1.8 - 3 -39.5733820091 2.20D-03 7.52D-04 1.9 - 4 -39.5733840100 2.45D-06 7.36D-07 1.9 - 5 -39.5733840100 9.72D-08 2.96D-08 2.0 + 1 -39.5592282361 2.61D-01 1.25D-01 1.7 + 2 -39.5726107435 4.81D-02 1.72D-02 1.7 + 3 -39.5733820091 2.20D-03 7.52D-04 1.8 + 4 -39.5733840100 2.45D-06 7.36D-07 1.8 + 5 -39.5733840100 9.72D-08 2.96D-08 1.9 Final UHF results @@ -2008,14 +2011,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 2 Occ=1.000000D+00 E=-9.477694D-01 Symmetry=a' - MO Center= 1.8D-03, 8.0D-01, -1.7D-15, r^2= 9.5D-01 + MO Center= 1.8D-03, 8.0D-01, -5.3D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.460614 3 C s 24 0.364330 3 C s 16 -0.179483 3 C s Vector 3 Occ=1.000000D+00 E=-5.850925D-01 Symmetry=a' - MO Center= -2.6D-03, 5.5D-01, 2.9D-16, r^2= 1.2D+00 + MO Center= -2.6D-03, 5.5D-01, -4.9D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.313187 3 C py 38 -0.241784 4 H s @@ -2023,7 +2026,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.160983 4 H s Vector 4 Occ=1.000000D+00 E=-5.762179D-01 Symmetry=a" - MO Center= 1.4D-02, 1.1D+00, -5.9D-18, r^2= 1.2D+00 + MO Center= 1.4D-02, 1.1D+00, 5.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.314263 3 C pz 2 0.210662 1 H s @@ -2031,72 +2034,72 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.197783 3 C pz Vector 5 Occ=1.000000D+00 E=-3.843684D-01 Symmetry=a' - MO Center= -4.1D-02, 8.0D-01, -1.4D-16, r^2= 1.2D+00 + MO Center= -4.1D-02, 8.0D-01, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.455344 3 C px 21 0.434501 3 C px 17 0.255674 3 C px Vector 6 Occ=0.000000D+00 E= 4.565575D-02 Symmetry=a' - MO Center= 5.1D-02, 8.2D-01, -7.2D-16, r^2= 1.4D+01 + MO Center= 5.1D-02, 8.2D-01, -8.8D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 3.799762 3 C s 11 -1.570817 2 H s - 4 -1.570817 1 H s 40 -1.552102 4 H s + 28 3.799762 3 C s 4 -1.570817 1 H s + 11 -1.570817 2 H s 40 -1.552102 4 H s Vector 7 Occ=0.000000D+00 E= 7.441270D-02 Symmetry=a' - MO Center= 4.6D-02, -4.9D-01, -3.1D-15, r^2= 1.4D+01 + MO Center= 4.6D-02, -4.9D-01, 2.3D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 4.489142 4 H s 11 -2.241375 2 H s - 4 -2.241375 1 H s 30 1.468599 3 C py + 40 4.489142 4 H s 4 -2.241375 1 H s + 11 -2.241375 2 H s 30 1.468599 3 C py 39 -0.441586 4 H s 3 0.210886 1 H s 10 0.210886 2 H s Vector 8 Occ=0.000000D+00 E= 7.542075D-02 Symmetry=a" - MO Center= 1.3D-01, 2.1D+00, -2.3D-15, r^2= 1.4D+01 + MO Center= 1.3D-01, 2.1D+00, 1.2D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.852949 1 H s 11 -3.852949 2 H s - 31 -1.389217 3 C pz 10 0.402870 2 H s - 3 -0.402870 1 H s + 31 -1.389217 3 C pz 3 -0.402870 1 H s + 10 0.402870 2 H s Vector 9 Occ=0.000000D+00 E= 1.273464D-01 Symmetry=a' - MO Center= -7.4D-04, 7.9D-01, -2.8D-16, r^2= 9.8D+00 + MO Center= -7.4D-04, 7.9D-01, 5.6D-16, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.242229 3 C px 25 -0.534936 3 C px 28 0.229872 3 C s Vector 10 Occ=0.000000D+00 E= 1.547959D-01 Symmetry=a" - MO Center= -9.3D-02, 7.0D-02, 2.3D-15, r^2= 9.8D+00 + MO Center= -9.3D-02, 7.0D-02, -1.3D-14, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 4.472524 2 H s 4 -4.472524 1 H s - 31 4.066099 3 C pz 10 1.073124 2 H s - 3 -1.073124 1 H s + 4 4.472524 1 H s 11 -4.472524 2 H s + 31 -4.066099 3 C pz 3 1.073124 1 H s + 10 -1.073124 2 H s Vector 11 Occ=0.000000D+00 E= 1.566255D-01 Symmetry=a' - MO Center= -5.2D-02, 1.5D+00, 1.4D-14, r^2= 1.0D+01 + MO Center= -5.2D-02, 1.5D+00, -1.9D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 5.412179 4 H s 30 4.288588 3 C py 4 -2.674366 1 H s 11 -2.674366 2 H s - 39 1.318548 4 H s 10 -0.644754 2 H s - 3 -0.644754 1 H s + 39 1.318548 4 H s 3 -0.644754 1 H s + 10 -0.644754 2 H s Vector 12 Occ=0.000000D+00 E= 1.860826D-01 Symmetry=a' - MO Center= 5.8D-03, 8.3D-01, -6.1D-14, r^2= 1.1D+01 + MO Center= 5.8D-03, 8.3D-01, -4.8D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 10.814862 3 C s 11 -2.687077 2 H s - 4 -2.687077 1 H s 40 -2.487310 4 H s + 28 10.814862 3 C s 4 -2.687077 1 H s + 11 -2.687077 2 H s 40 -2.487310 4 H s 3 -1.296345 1 H s 10 -1.296345 2 H s 39 -1.253203 4 H s 24 -0.500514 3 C s 30 0.150669 3 C py Vector 13 Occ=0.000000D+00 E= 2.656830D-01 Symmetry=a' - MO Center= 3.0D-02, 7.7D-01, -1.8D-15, r^2= 6.1D+00 + MO Center= 3.0D-02, 7.7D-01, -4.3D-16, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.773231 3 C s 28 2.026964 3 C s @@ -2104,75 +2107,75 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -1.969181 2 H s 40 0.279271 4 H s Vector 14 Occ=0.000000D+00 E= 3.038688D-01 Symmetry=a" - MO Center= 8.1D-02, 1.7D+00, 3.3D-14, r^2= 6.5D+00 + MO Center= 8.1D-02, 1.7D+00, 1.6D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.605868 2 H s 4 -2.605868 1 H s - 10 -2.476039 2 H s 3 2.476039 1 H s + 4 -2.605868 1 H s 11 2.605868 2 H s + 3 2.476039 1 H s 10 -2.476039 2 H s 27 -1.555356 3 C pz 31 0.941894 3 C pz 19 -0.151263 3 C pz Vector 15 Occ=0.000000D+00 E= 3.047296D-01 Symmetry=a' - MO Center= 2.7D-02, -2.1D-02, 2.4D-14, r^2= 6.6D+00 + MO Center= 2.7D-02, -2.1D-02, -6.3D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.874323 4 H s 39 -2.871095 4 H s - 26 -1.592154 3 C py 3 1.521848 1 H s - 10 1.521848 2 H s 4 -1.398913 1 H s - 11 -1.398913 2 H s 30 0.825050 3 C py - 28 -0.161758 3 C s + 39 2.871095 4 H s 40 -2.874323 4 H s + 26 1.592154 3 C py 3 -1.521848 1 H s + 10 -1.521848 2 H s 4 1.398913 1 H s + 11 1.398913 2 H s 30 -0.825050 3 C py + 28 0.161758 3 C s Vector 16 Occ=0.000000D+00 E= 5.659802D-01 Symmetry=a" - MO Center= -4.5D-02, 4.8D-01, 1.3D-14, r^2= 4.1D+00 + MO Center= -4.5D-02, 4.8D-01, 1.6D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.080160 3 C pz 27 -1.706133 3 C pz - 11 1.627472 2 H s 4 -1.627472 1 H s - 9 -1.410458 2 H s 2 1.410458 1 H s - 10 1.154361 2 H s 3 -1.154361 1 H s + 4 -1.627472 1 H s 11 1.627472 2 H s + 2 1.410458 1 H s 9 -1.410458 2 H s + 3 -1.154361 1 H s 10 1.154361 2 H s UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 2 Occ=1.000000D+00 E=-8.568055D-01 Symmetry=a' - MO Center= 1.4D-02, 8.0D-01, -1.0D-16, r^2= 1.0D+00 + MO Center= 1.4D-02, 8.0D-01, -6.5D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.417594 3 C s 24 0.258981 3 C s 16 -0.166399 3 C s Vector 3 Occ=1.000000D+00 E=-5.704482D-01 Symmetry=a' - MO Center= -9.6D-04, 5.2D-01, 7.1D-18, r^2= 1.2D+00 + MO Center= -9.6D-04, 5.2D-01, -5.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.283523 4 H s 22 -0.274911 3 C py - 18 -0.188545 3 C py 37 0.172983 4 H s - 26 -0.165401 3 C py + 38 -0.283523 4 H s 22 0.274911 3 C py + 18 0.188545 3 C py 37 -0.172983 4 H s + 26 0.165401 3 C py Vector 4 Occ=1.000000D+00 E=-5.611571D-01 Symmetry=a" - MO Center= 1.7D-02, 1.1D+00, 8.4D-17, r^2= 1.2D+00 + MO Center= 1.7D-02, 1.1D+00, 5.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.276138 3 C pz 9 -0.246245 2 H s - 2 0.246245 1 H s 19 0.187692 3 C pz + 23 0.276138 3 C pz 2 0.246245 1 H s + 9 -0.246245 2 H s 19 0.187692 3 C pz 27 0.169364 3 C pz Vector 5 Occ=0.000000D+00 E= 4.779123D-02 Symmetry=a' - MO Center= 5.7D-02, 8.2D-01, -4.1D-15, r^2= 1.4D+01 + MO Center= 5.7D-02, 8.2D-01, 5.3D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 3.983051 3 C s 11 -1.625564 2 H s - 4 -1.625564 1 H s 40 -1.601774 4 H s + 28 3.983051 3 C s 4 -1.625564 1 H s + 11 -1.625564 2 H s 40 -1.601774 4 H s Vector 6 Occ=0.000000D+00 E= 7.089593D-02 Symmetry=a' - MO Center= -4.3D-02, 8.0D-01, -2.2D-17, r^2= 6.4D+00 + MO Center= -4.3D-02, 8.0D-01, 4.0D-16, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.856344 3 C px 21 0.172522 3 C px Vector 7 Occ=0.000000D+00 E= 7.505137D-02 Symmetry=a' - MO Center= 4.7D-02, -5.0D-01, 4.7D-12, r^2= 1.4D+01 + MO Center= 4.7D-02, -5.0D-01, 5.8D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.529743 4 H s 4 -2.259157 1 H s @@ -2181,23 +2184,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.216683 2 H s Vector 8 Occ=0.000000D+00 E= 7.608757D-02 Symmetry=a" - MO Center= 1.3D-01, 2.1D+00, -4.6D-12, r^2= 1.4D+01 + MO Center= 1.3D-01, 2.1D+00, -3.0D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 3.886565 2 H s 4 -3.886565 1 H s - 31 1.410169 3 C pz 10 -0.413756 2 H s - 3 0.413756 1 H s + 4 3.886565 1 H s 11 -3.886565 2 H s + 31 -1.410169 3 C pz 3 -0.413756 1 H s + 10 0.413756 2 H s Vector 9 Occ=0.000000D+00 E= 1.552417D-01 Symmetry=a" - MO Center= -9.4D-02, 6.0D-02, -8.8D-14, r^2= 9.8D+00 + MO Center= -9.4D-02, 6.0D-02, -2.7D-14, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 4.453873 2 H s 4 -4.453873 1 H s - 31 4.062663 3 C pz 3 -1.083120 1 H s - 10 1.083120 2 H s + 4 4.453873 1 H s 11 -4.453873 2 H s + 31 -4.062663 3 C pz 3 1.083120 1 H s + 10 -1.083120 2 H s Vector 10 Occ=0.000000D+00 E= 1.571169D-01 Symmetry=a' - MO Center= -5.2D-02, 1.5D+00, -4.9D-17, r^2= 9.9D+00 + MO Center= -5.2D-02, 1.5D+00, -8.4D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 5.383870 4 H s 30 4.285403 3 C py @@ -2206,26 +2209,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.655823 2 H s Vector 11 Occ=0.000000D+00 E= 1.968573D-01 Symmetry=a' - MO Center= 1.0D-01, 8.3D-01, 2.9D-15, r^2= 1.1D+01 + MO Center= 1.0D-01, 8.3D-01, -7.3D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 10.822285 3 C s 11 -2.677428 2 H s - 4 -2.677428 1 H s 40 -2.493621 4 H s - 10 -1.272348 2 H s 3 -1.272348 1 H s + 28 10.822285 3 C s 4 -2.677428 1 H s + 11 -2.677428 2 H s 40 -2.493621 4 H s + 3 -1.272348 1 H s 10 -1.272348 2 H s 39 -1.237756 4 H s 24 -0.635011 3 C s - 29 0.228594 3 C px 9 0.169894 2 H s + 29 0.228594 3 C px 2 0.169894 1 H s Vector 12 Occ=0.000000D+00 E= 2.148386D-01 Symmetry=a' - MO Center= -1.0D-01, 8.0D-01, -4.6D-16, r^2= 5.4D+00 + MO Center= -1.0D-01, 8.0D-01, -8.2D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.980452 3 C px 29 -0.949012 3 C px 28 0.674199 3 C s 17 0.190622 3 C px - 21 0.172875 3 C px 11 -0.168799 2 H s - 4 -0.168799 1 H s 40 -0.166220 4 H s + 21 0.172875 3 C px 4 -0.168799 1 H s + 11 -0.168799 2 H s 40 -0.166220 4 H s Vector 13 Occ=0.000000D+00 E= 2.843015D-01 Symmetry=a' - MO Center= 2.6D-02, 7.5D-01, 6.1D-16, r^2= 6.1D+00 + MO Center= 2.6D-02, 7.5D-01, -1.7D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.799916 3 C s 28 2.527753 3 C s @@ -2233,32 +2236,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -2.074459 2 H s 40 0.189076 4 H s Vector 14 Occ=0.000000D+00 E= 3.103887D-01 Symmetry=a" - MO Center= 8.1D-02, 1.7D+00, 4.8D-14, r^2= 6.5D+00 + MO Center= 8.1D-02, 1.7D+00, 6.9D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.610544 1 H s 11 -2.610544 2 H s - 3 -2.503178 1 H s 10 2.503178 2 H s - 27 1.580085 3 C pz 31 -0.950383 3 C pz - 19 0.153139 3 C pz + 4 -2.610544 1 H s 11 2.610544 2 H s + 3 2.503178 1 H s 10 -2.503178 2 H s + 27 -1.580085 3 C pz 31 0.950383 3 C pz + 19 -0.153139 3 C pz Vector 15 Occ=0.000000D+00 E= 3.108930D-01 Symmetry=a' - MO Center= 2.8D-02, -1.3D-03, 2.6D-14, r^2= 6.7D+00 + MO Center= 2.8D-02, -1.3D-03, -4.2D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.885298 4 H s 39 -2.879594 4 H s - 26 -1.615180 3 C py 3 1.556447 1 H s - 10 1.556447 2 H s 4 -1.398727 1 H s - 11 -1.398727 2 H s 30 0.834643 3 C py - 28 -0.199290 3 C s 18 -0.151245 3 C py + 39 2.879594 4 H s 40 -2.885298 4 H s + 26 1.615180 3 C py 3 -1.556447 1 H s + 10 -1.556447 2 H s 4 1.398727 1 H s + 11 1.398727 2 H s 30 -0.834643 3 C py + 28 0.199290 3 C s 18 0.151245 3 C py Vector 16 Occ=0.000000D+00 E= 5.700162D-01 Symmetry=a" - MO Center= -4.4D-02, 4.8D-01, 1.2D-14, r^2= 4.1D+00 + MO Center= -4.4D-02, 4.8D-01, -2.4D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.071437 3 C pz 27 -1.702825 3 C pz 4 -1.621124 1 H s 11 1.621124 2 H s - 9 -1.404405 2 H s 2 1.404405 1 H s - 10 1.150381 2 H s 3 -1.150381 1 H s + 2 1.404405 1 H s 9 -1.404405 2 H s + 3 -1.150381 1 H s 10 1.150381 2 H s center of mass @@ -2355,30 +2358,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T Available: - local mem= 3.28D+07 - global mem= 3.28D+07 - local disk= 1.44D+09 - 1 passes of 4: 536379 4818 39564. + local mem= 1.15D+07 + global mem= 2.62D+07 + local disk= 1.09D+07 + 1 passes of 4: 576963 4818 39564. - Semi-direct pass number 1 of 1 for UHF alpha at 2.5s -Node 0 wrote 0.3 Mb in 0.0 s Agg I/O rate: 545.4 Mb/s - Done moints_semi at 2.6s - Done maket at 2.6s - Done multipass loop at 2.6s + Semi-direct pass number 1 of 1 for UHF alpha at 5.2s +Node 0 wrote 0.3 Mb in 0.0 s Agg I/O rate: 696.3 Mb/s + Done moints_semi at 5.3s + Done maket at 5.3s + Done multipass loop at 5.3s GA uses MA = F GA memory limited = T Available: - local mem= 3.28D+07 - global mem= 3.28D+07 - local disk= 1.44D+09 - 1 passes of 3: 535282 3925 29915. + local mem= 1.15D+07 + global mem= 2.62D+07 + local disk= 1.09D+07 + 1 passes of 3: 575866 3925 29915. - Semi-direct pass number 1 of 1 for UHF beta at 2.7s -Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s - Done moints_semi at 2.8s - Done maket at 2.8s - Done multipass loop at 2.8s + Semi-direct pass number 1 of 1 for UHF beta at 5.3s +Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 227.0 Mb/s + Done moints_semi at 5.5s + Done maket at 5.5s + Done multipass loop at 5.5s ------------------------------------------- @@ -2389,6 +2392,18 @@ Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Total MP2 energy -39.708466380726 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.026250117172 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.108832253557 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.139348743325 + Total SCS-MP2 energy -39.712732753323 + --------------------------------------------------- + ----------------------- Performance information ----------------------- @@ -2398,9 +2413,9 @@ Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 2 2 2 0.25 0.25 0.25 0.26 0.26 0.26 0.13 0.0 0.0 0.0 -mp2: make 2 2 2 8.00E-3 9.25E-3 1.10E-2 1.34E-2 1.34E-2 1.34E-2 6.72E-3 0.0 0.0 0.0 -mp2: tota 1 1 1 0.32 0.32 0.33 0.43 0.43 0.43 0.43 0.0 0.0 0.0 +mp2: moin 2 2 2 0.25 0.25 0.26 0.28 0.28 0.28 0.14 0.0 0.0 0.0 +mp2: make 2 2 2 6.00E-3 6.75E-3 8.00E-3 1.05E-2 1.05E-2 1.06E-2 5.28E-3 0.0 0.0 0.0 +mp2: tota 1 1 1 0.29 0.29 0.30 0.35 0.35 0.35 0.35 0.0 0.0 0.0 The average no. of pstat calls per process was 5.00D+00 with a timing overhead of 1.50D-06s @@ -2415,7 +2430,7 @@ mp2: tota 1 1 1 0.32 0.32 0.33 0.43 0.43 0.43 0 = ONIOM2 -78.755223943288 - Task times cpu: 2.3s wall: 2.8s + Task times cpu: 2.2s wall: 4.4s NWChem Input Module @@ -2572,9 +2587,9 @@ mp2: tota 1 1 1 0.32 0.32 0.33 0.43 0.43 0.43 0 Vectors ------- - High-model /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.hmmos - Low-real /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lrmos - Low-model /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lmmos + High-model /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.hmmos + Low-real /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lrmos + Low-model /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lmmos Geometry -------- @@ -2653,8 +2668,8 @@ mp2: tota 1 1 1 0.32 0.32 0.33 0.43 0.43 0.43 0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lrmos - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lrmos + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lrmos + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lrmos use symmetry = F symmetry adapt = F @@ -2668,7 +2683,7 @@ mp2: tota 1 1 1 0.32 0.32 0.33 0.43 0.43 0.43 0 - Forming initial guess at 2.9s + Forming initial guess at 5.6s !! nbf/nmo/basis-name mismatch @@ -2692,16 +2707,16 @@ ONIOM Me-CH2 Sum of atomic energies: -78.33714474 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 190 Max. records in file = 20842 + Max. records in memory = 190 Max. records in file = 7783 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.987D+05 #integrals = 6.602D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 2 moved= 2 time= 0.0 +File balance: exchanges= 2 moved= 4 time= 0.0 Non-variational initial energy @@ -2714,7 +2729,7 @@ File balance: exchanges= 2 moved= 2 time= 0.0 LUMO = 0.024031 - Starting SCF solution at 3.4s + Starting SCF solution at 6.2s @@ -2729,17 +2744,17 @@ File balance: exchanges= 2 moved= 2 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -79.2286331573 5.30D-01 1.69D-01 2.9 - 2 -79.2495729032 1.53D-01 5.97D-02 3.0 - 3 -79.2516970506 5.58D-03 2.17D-03 3.2 - 4 -79.2517014215 2.96D-05 1.04D-05 3.5 + 1 -79.2286331573 5.30D-01 1.69D-01 2.8 + 2 -79.2495729032 1.53D-01 5.97D-02 2.9 + 3 -79.2516970506 5.58D-03 2.17D-03 3.1 + 4 -79.2517014215 2.96D-05 1.04D-05 3.4 5 -79.2517014216 4.48D-08 1.48D-08 3.8 Final RHF results ------------------ - Total SCF energy = -79.251701421584 + Total SCF energy = -79.251701421585 One-electron energy = -188.905321732806 Two-electron energy = 67.494728783608 Nuclear repulsion energy = 42.158891527614 @@ -2775,280 +2790,280 @@ File balance: exchanges= 2 moved= 2 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121313D+01 - MO Center= -1.6D-15, -9.2D-16, 3.4D-10, r^2= 6.1D-01 + MO Center= -5.4D-16, 1.4D-15, 1.4D-09, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.398395 8 C s 22 -0.398395 4 C s - 66 0.329965 8 C s 23 -0.329965 4 C s + 22 0.398395 4 C s 65 -0.398395 8 C s + 23 0.329965 4 C s 66 -0.329965 8 C s Vector 3 Occ=2.000000D+00 E=-1.016472D+00 - MO Center= -8.0D-15, -1.2D-13, 1.2D-13, r^2= 1.4D+00 + MO Center= 3.8D-14, 8.7D-15, -1.1D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.319159 8 C s 27 0.319159 4 C s + 27 0.319159 4 C s 70 0.319159 8 C s 31 0.193204 4 C s 74 0.193204 8 C s Vector 4 Occ=2.000000D+00 E=-8.416445D-01 - MO Center= 2.1D-14, -1.4D-13, -3.0D-13, r^2= 2.2D+00 + MO Center= 3.7D-14, 2.2D-14, 7.8D-13, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.280319 4 C s 70 -0.280319 8 C s - 74 -0.212589 8 C s 31 0.212589 4 C s + 31 0.212589 4 C s 74 -0.212589 8 C s Vector 5 Occ=2.000000D+00 E=-5.953651D-01 - MO Center= -3.0D-13, 1.7D-13, 2.0D-13, r^2= 2.1D+00 + MO Center= -7.4D-13, 6.4D-13, -2.6D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.162787 1 H s 45 -0.162787 5 H s - 72 0.151393 8 C py 29 0.151393 4 C py - 71 -0.151393 8 C px 28 -0.151393 4 C px + 28 -0.151392 4 C px 29 0.151393 4 C py + 71 -0.151392 8 C px 72 0.151393 8 C py Vector 6 Occ=2.000000D+00 E=-5.953651D-01 - MO Center= 3.9D-13, 6.5D-14, -6.5D-13, r^2= 2.1D+00 + MO Center= 3.5D-13, -5.7D-13, -2.5D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.151393 4 C px 71 0.151393 8 C px - 72 0.151393 8 C py 29 0.151393 4 C py + 28 0.151393 4 C px 29 0.151392 4 C py + 71 0.151393 8 C px 72 0.151392 8 C py Vector 7 Occ=2.000000D+00 E=-5.096025D-01 - MO Center= -5.4D-14, -2.5D-14, 5.1D-13, r^2= 1.7D+00 + MO Center= -2.9D-14, -1.1D-14, 3.4D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.286021 4 C pz 73 -0.286021 8 C pz - 77 -0.181664 8 C pz 34 0.181664 4 C pz + 34 0.181664 4 C pz 77 -0.181664 8 C pz 26 0.174187 4 C pz 69 -0.174187 8 C pz Vector 8 Occ=2.000000D+00 E=-4.863154D-01 - MO Center= -3.2D-14, 2.1D-13, -3.2D-13, r^2= 2.4D+00 + MO Center= 5.7D-13, -5.6D-13, 2.6D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.205334 5 H s 2 0.205334 1 H s + 2 0.205334 1 H s 45 0.205334 5 H s Vector 9 Occ=2.000000D+00 E=-4.863154D-01 - MO Center= 8.6D-14, 3.7D-13, 6.4D-13, r^2= 2.4D+00 + MO Center= -4.7D-13, 4.0D-13, 2.6D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.177824 7 H s 16 0.177824 3 H s - 9 -0.177824 2 H s 52 -0.177824 6 H s + 9 0.177825 2 H s 16 -0.177824 3 H s + 52 0.177825 6 H s 59 -0.177824 7 H s Vector 10 Occ=0.000000D+00 E= 4.418358D-02 - MO Center= 7.9D-12, -2.2D-11, -4.9D-11, r^2= 1.7D+01 + MO Center= 1.8D-11, 6.8D-12, -2.2D-11, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.763461 4 C s 78 3.763461 8 C s - 4 -1.212971 1 H s 47 -1.212971 5 H s - 18 -1.212971 3 H s 11 -1.212971 2 H s + 4 -1.212971 1 H s 11 -1.212971 2 H s + 18 -1.212971 3 H s 47 -1.212971 5 H s 54 -1.212971 6 H s 61 -1.212971 7 H s - 81 0.427238 8 C pz 38 -0.427238 4 C pz + 38 -0.427238 4 C pz 81 0.427238 8 C pz Vector 11 Occ=0.000000D+00 E= 5.957622D-02 - MO Center= -6.7D-12, -1.4D-13, 5.1D-11, r^2= 2.0D+01 + MO Center= 1.9D-12, -2.5D-12, 2.6D-11, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 10.033077 8 C s 35 -10.033077 4 C s - 4 1.915630 1 H s 47 -1.915630 5 H s - 61 -1.915629 7 H s 18 1.915629 3 H s - 54 -1.915629 6 H s 11 1.915629 2 H s - 81 -0.937576 8 C pz 38 -0.937576 4 C pz + 35 10.033077 4 C s 78 -10.033077 8 C s + 4 -1.915630 1 H s 11 -1.915629 2 H s + 18 -1.915629 3 H s 47 1.915630 5 H s + 54 1.915629 6 H s 61 1.915629 7 H s + 38 0.937576 4 C pz 81 0.937576 8 C pz Vector 12 Occ=0.000000D+00 E= 6.790908D-02 - MO Center= 1.1D-11, -9.1D-12, -1.4D-11, r^2= 1.8D+01 + MO Center= -2.0D-11, -6.9D-12, 8.5D-12, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.721763 3 H s 61 -2.721763 7 H s - 11 -2.721184 2 H s 54 2.721184 6 H s - 37 0.780563 4 C py 80 0.780563 8 C py - 36 0.780275 4 C px 79 0.780275 8 C px + 11 2.721487 2 H s 18 -2.721461 3 H s + 54 -2.721487 6 H s 61 2.721461 7 H s + 36 -0.780426 4 C px 37 -0.780413 4 C py + 79 -0.780426 8 C px 80 -0.780413 8 C py Vector 13 Occ=0.000000D+00 E= 6.790908D-02 - MO Center= -1.6D-11, 1.1D-12, 5.4D-12, r^2= 1.8D+01 + MO Center= 6.7D-12, -3.4D-12, 1.4D-11, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 3.142487 5 H s 4 -3.142487 1 H s - 54 -1.571745 6 H s 11 1.571745 2 H s - 18 1.570742 3 H s 61 -1.570742 7 H s - 79 -0.780563 8 C px 36 -0.780563 4 C px - 37 0.780275 4 C py 80 0.780275 8 C py + 4 3.142487 1 H s 47 -3.142487 5 H s + 11 -1.571221 2 H s 18 -1.571266 3 H s + 54 1.571221 6 H s 61 1.571266 7 H s + 36 0.780413 4 C px 37 -0.780426 4 C py + 79 0.780413 8 C px 80 -0.780426 8 C py Vector 14 Occ=0.000000D+00 E= 9.912479D-02 - MO Center= 6.0D-12, 2.2D-11, 1.2D-11, r^2= 1.9D+01 + MO Center= 2.3D-13, -9.2D-12, -6.7D-12, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 3.820593 7 H s 18 3.820593 3 H s - 11 -3.820360 2 H s 54 -3.820360 6 H s - 37 1.200467 4 C py 80 -1.200467 8 C py - 36 1.200340 4 C px 79 -1.200340 8 C px - 60 -0.276175 7 H s 17 -0.276175 3 H s + 11 3.820559 2 H s 18 -3.820394 3 H s + 54 3.820559 6 H s 61 -3.820394 7 H s + 36 -1.200448 4 C px 37 -1.200358 4 C py + 79 1.200448 8 C px 80 1.200358 8 C py + 10 -0.276173 2 H s 17 0.276161 3 H s Vector 15 Occ=0.000000D+00 E= 9.912479D-02 - MO Center= 1.3D-11, -3.7D-12, -5.7D-12, r^2= 1.9D+01 + MO Center= -4.2D-12, 9.7D-12, -1.1D-11, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 4.411505 5 H s 4 4.411505 1 H s - 11 -2.205955 2 H s 54 -2.205955 6 H s - 18 -2.205550 3 H s 61 -2.205550 7 H s - 36 1.200466 4 C px 79 -1.200466 8 C px - 37 -1.200339 4 C py 80 1.200339 8 C py + 4 4.411505 1 H s 47 4.411505 5 H s + 11 -2.205609 2 H s 18 -2.205896 3 H s + 54 -2.205609 6 H s 61 -2.205896 7 H s + 36 1.200358 4 C px 37 -1.200447 4 C py + 79 -1.200358 8 C px 80 1.200447 8 C py Vector 16 Occ=0.000000D+00 E= 1.433021D-01 - MO Center= -1.6D-12, 1.8D-12, 1.3D-11, r^2= 1.3D+01 + MO Center= -2.1D-12, -8.1D-13, 4.7D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.988584 4 C s 78 1.988584 8 C s - 81 1.688120 8 C pz 38 -1.688120 4 C pz - 47 -0.475741 5 H s 4 -0.475741 1 H s - 11 -0.475735 2 H s 18 -0.475735 3 H s + 38 -1.688120 4 C pz 81 1.688120 8 C pz + 4 -0.475741 1 H s 11 -0.475735 2 H s + 18 -0.475735 3 H s 47 -0.475741 5 H s 54 -0.475735 6 H s 61 -0.475735 7 H s Vector 17 Occ=0.000000D+00 E= 1.491165D-01 - MO Center= -1.3D-11, -8.5D-12, -3.4D-12, r^2= 1.2D+01 + MO Center= 1.7D-11, 9.5D-12, 4.3D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 2.728827 4 C py 80 -2.728827 8 C py - 79 -2.728810 8 C px 36 2.728810 4 C px - 18 2.076783 3 H s 61 2.076783 7 H s - 11 -2.076776 2 H s 54 -2.076776 6 H s - 17 0.789516 3 H s 60 0.789516 7 H s + 36 2.728817 4 C px 37 2.728821 4 C py + 79 -2.728817 8 C px 80 -2.728821 8 C py + 11 -2.076779 2 H s 18 2.076780 3 H s + 54 -2.076779 6 H s 61 2.076780 7 H s + 10 -0.789514 2 H s 17 0.789515 3 H s Vector 18 Occ=0.000000D+00 E= 1.491165D-01 - MO Center= -2.9D-11, 3.1D-11, 1.7D-12, r^2= 1.2D+01 + MO Center= -2.2D-11, 2.2D-11, 3.6D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 2.728828 8 C px 36 -2.728828 4 C px - 80 -2.728810 8 C py 37 2.728810 4 C py - 47 -2.398059 5 H s 4 -2.398059 1 H s - 11 1.199037 2 H s 54 1.199037 6 H s - 18 1.199024 3 H s 61 1.199024 7 H s + 36 2.728821 4 C px 37 -2.728817 4 C py + 79 -2.728821 8 C px 80 2.728817 8 C py + 4 2.398059 1 H s 47 2.398059 5 H s + 11 -1.199032 2 H s 18 -1.199029 3 H s + 54 -1.199032 6 H s 61 -1.199029 7 H s Vector 19 Occ=0.000000D+00 E= 1.750877D-01 - MO Center= 3.5D-12, -3.6D-12, 4.3D-11, r^2= 1.6D+01 + MO Center= 7.3D-13, -9.8D-12, 4.4D-11, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 22.308470 4 C s 78 -22.308470 8 C s - 81 9.818405 8 C pz 38 9.818405 4 C pz - 4 2.096899 1 H s 47 -2.096899 5 H s + 38 9.818405 4 C pz 81 9.818405 8 C pz + 4 2.096899 1 H s 11 2.096887 2 H s + 18 2.096887 3 H s 47 -2.096899 5 H s 54 -2.096887 6 H s 61 -2.096887 7 H s - 18 2.096887 3 H s 11 2.096887 2 H s Vector 20 Occ=0.000000D+00 E= 1.969108D-01 - MO Center= 1.3D-10, -1.9D-10, -3.7D-10, r^2= 1.3D+01 + MO Center= 1.4D-10, 1.1D-11, -2.9D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.608162 4 C s 78 8.608162 8 C s - 18 -1.973920 3 H s 11 -1.973920 2 H s + 4 -1.973919 1 H s 11 -1.973920 2 H s + 18 -1.973920 3 H s 47 -1.973919 5 H s 54 -1.973920 6 H s 61 -1.973920 7 H s - 47 -1.973919 5 H s 4 -1.973919 1 H s - 3 -1.200630 1 H s 46 -1.200630 5 H s + 3 -1.200630 1 H s 10 -1.200630 2 H s Vector 21 Occ=0.000000D+00 E= 2.032623D-01 - MO Center= 2.7D-11, 2.5D-11, 4.8D-12, r^2= 1.3D+01 + MO Center= -7.6D-11, -7.0D-11, -4.7D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 4.081125 7 H s 18 -4.081125 3 H s - 11 4.081089 2 H s 54 -4.081089 6 H s - 80 -2.307845 8 C py 37 -2.307845 4 C py - 79 -2.307810 8 C px 36 -2.307810 4 C px - 60 0.918534 7 H s 17 -0.918534 3 H s + 11 4.081121 2 H s 18 -4.081093 3 H s + 54 -4.081121 6 H s 61 4.081093 7 H s + 36 -2.307841 4 C px 37 -2.307814 4 C py + 79 -2.307841 8 C px 80 -2.307814 8 C py + 10 0.918533 2 H s 17 -0.918527 3 H s Vector 22 Occ=0.000000D+00 E= 2.032623D-01 - MO Center= -1.6D-10, 1.6D-10, -1.3D-12, r^2= 1.3D+01 + MO Center= -5.9D-11, 6.1D-11, -4.6D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.712432 1 H s 47 -4.712432 5 H s - 54 2.356283 6 H s 11 -2.356283 2 H s - 61 2.356221 7 H s 18 -2.356221 3 H s - 36 2.307845 4 C px 79 2.307845 8 C px - 80 -2.307810 8 C py 37 -2.307810 4 C py + 11 -2.356228 2 H s 18 -2.356276 3 H s + 54 2.356228 6 H s 61 2.356276 7 H s + 36 2.307814 4 C px 37 -2.307841 4 C py + 79 2.307814 8 C px 80 -2.307841 8 C py Vector 23 Occ=0.000000D+00 E= 2.064802D-01 - MO Center= 2.5D-11, -1.0D-11, 3.2D-10, r^2= 1.5D+01 + MO Center= 7.2D-12, -2.5D-11, 2.0D-10, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 32.364501 8 C s 35 -32.364501 4 C s - 38 -5.538466 4 C pz 81 -5.538466 8 C pz - 47 -2.418394 5 H s 4 2.418394 1 H s - 54 -2.418336 6 H s 11 2.418336 2 H s - 61 -2.418336 7 H s 18 2.418336 3 H s + 35 32.364501 4 C s 78 -32.364501 8 C s + 38 5.538466 4 C pz 81 5.538466 8 C pz + 4 -2.418394 1 H s 11 -2.418336 2 H s + 18 -2.418336 3 H s 47 2.418394 5 H s + 54 2.418336 6 H s 61 2.418336 7 H s Vector 24 Occ=0.000000D+00 E= 2.999215D-01 - MO Center= 4.2D-12, -1.4D-12, -7.3D-12, r^2= 7.4D+00 + MO Center= -6.5D-13, -4.8D-12, -5.2D-12, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.910964 3 H s 60 -1.910964 7 H s - 10 -1.910962 2 H s 53 1.910962 6 H s - 33 0.666450 4 C py 76 0.666450 8 C py - 32 0.666449 4 C px 75 0.666449 8 C px - 18 -0.524766 3 H s 61 0.524766 7 H s + 10 1.910963 2 H s 17 -1.910963 3 H s + 53 -1.910963 6 H s 60 1.910963 7 H s + 32 -0.666449 4 C px 33 -0.666450 4 C py + 75 -0.666449 8 C px 76 -0.666450 8 C py + 11 -0.524766 2 H s 18 0.524766 3 H s Vector 25 Occ=0.000000D+00 E= 2.999215D-01 - MO Center= 3.2D-12, -2.3D-12, 1.1D-12, r^2= 7.4D+00 + MO Center= -4.9D-13, -1.6D-12, -3.6D-12, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 2.206591 5 H s 3 -2.206591 1 H s - 10 1.103295 2 H s 53 -1.103295 6 H s - 17 1.103293 3 H s 60 -1.103293 7 H s - 75 -0.666450 8 C px 32 -0.666450 4 C px - 76 0.666449 8 C py 33 0.666449 4 C py + 3 2.206591 1 H s 46 -2.206591 5 H s + 10 -1.103295 2 H s 17 -1.103294 3 H s + 53 1.103295 6 H s 60 1.103294 7 H s + 32 0.666450 4 C px 33 -0.666450 4 C py + 75 0.666450 8 C px 76 -0.666450 8 C py Vector 26 Occ=0.000000D+00 E= 3.274542D-01 - MO Center= -1.2D-13, 6.6D-12, 8.0D-12, r^2= 8.9D+00 + MO Center= 8.6D-12, 1.1D-11, 3.7D-12, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 2.497812 7 H s 18 2.497812 3 H s - 54 -2.497805 6 H s 11 -2.497805 2 H s - 60 -1.851947 7 H s 17 -1.851947 3 H s - 10 1.851942 2 H s 53 1.851942 6 H s - 76 1.010015 8 C py 33 -1.010015 4 C py + 11 2.497811 2 H s 18 -2.497806 3 H s + 54 2.497811 6 H s 61 -2.497806 7 H s + 10 -1.851946 2 H s 17 1.851943 3 H s + 53 -1.851946 6 H s 60 1.851943 7 H s + 32 1.010014 4 C px 33 1.010011 4 C py Vector 27 Occ=0.000000D+00 E= 3.274542D-01 - MO Center= -6.6D-12, 1.0D-11, -1.2D-12, r^2= 8.9D+00 + MO Center= -1.4D-11, 1.9D-11, 1.7D-12, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.884221 5 H s 4 2.884221 1 H s + 4 2.884221 1 H s 47 2.884221 5 H s 3 -2.138442 1 H s 46 -2.138442 5 H s - 11 -1.442117 2 H s 54 -1.442117 6 H s - 18 -1.442104 3 H s 61 -1.442104 7 H s - 53 1.069225 6 H s 10 1.069225 2 H s + 11 -1.442107 2 H s 18 -1.442115 3 H s + 54 -1.442107 6 H s 61 -1.442115 7 H s + 10 1.069217 2 H s 17 1.069223 3 H s Vector 28 Occ=0.000000D+00 E= 3.813232D-01 - MO Center= 4.2D-12, -8.4D-12, -1.6D-11, r^2= 8.0D+00 + MO Center= 5.9D-12, -1.7D-11, 4.4D-11, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 29.440326 4 C s 78 -29.440326 8 C s - 81 5.925125 8 C pz 38 5.925125 4 C pz - 17 -2.802831 3 H s 10 -2.802831 2 H s + 38 5.925125 4 C pz 81 5.925125 8 C pz + 3 -2.802830 1 H s 10 -2.802831 2 H s + 17 -2.802831 3 H s 46 2.802830 5 H s 53 2.802831 6 H s 60 2.802831 7 H s - 3 -2.802830 1 H s 46 2.802830 5 H s Vector 29 Occ=0.000000D+00 E= 4.133769D-01 - MO Center= -3.9D-12, 3.3D-12, 1.8D-11, r^2= 9.8D+00 + MO Center= -2.6D-12, 1.3D-12, -2.8D-11, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 10.534215 8 C s 35 10.534215 4 C s - 60 -3.476169 7 H s 53 -3.476169 6 H s - 17 -3.476169 3 H s 10 -3.476169 2 H s - 46 -3.476168 5 H s 3 -3.476168 1 H s - 74 2.400687 8 C s 31 2.400687 4 C s + 35 10.534215 4 C s 78 10.534215 8 C s + 3 -3.476168 1 H s 10 -3.476169 2 H s + 17 -3.476169 3 H s 46 -3.476168 5 H s + 53 -3.476169 6 H s 60 -3.476169 7 H s + 31 2.400687 4 C s 74 2.400687 8 C s Vector 30 Occ=0.000000D+00 E= 4.437245D-01 - MO Center= -2.4D-13, 1.2D-13, -2.7D-12, r^2= 5.6D+00 + MO Center= 2.1D-13, 6.3D-13, -1.9D-11, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 6.317159 4 C s 78 -6.317159 8 C s 31 3.094786 4 C s 74 -3.094786 8 C s - 77 2.335683 8 C pz 34 2.335683 4 C pz - 4 -1.670450 1 H s 47 1.670450 5 H s - 18 -1.670450 3 H s 11 -1.670450 2 H s + 34 2.335683 4 C pz 77 2.335683 8 C pz + 4 -1.670450 1 H s 11 -1.670450 2 H s + 18 -1.670450 3 H s 47 1.670450 5 H s Vector 31 Occ=0.000000D+00 E= 5.758234D-01 - MO Center= -8.4D-13, 7.0D-13, -1.2D-12, r^2= 5.3D+00 + MO Center= -6.8D-13, -3.9D-14, -1.3D-12, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.796482 1 H s 46 -1.796482 5 H s 4 1.754975 1 H s 47 -1.754975 5 H s - 37 -1.221497 4 C py 80 -1.221497 8 C py - 36 1.221492 4 C px 79 1.221492 8 C px - 45 1.095721 5 H s 2 -1.095721 1 H s + 36 1.221497 4 C px 37 -1.221492 4 C py + 79 1.221497 8 C px 80 -1.221492 8 C py + 2 -1.095721 1 H s 45 1.095721 5 H s center of mass @@ -3113,8 +3128,8 @@ File balance: exchanges= 2 moved= 2 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lmmos - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.lmmos + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lmmos + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.lmmos use symmetry = F symmetry adapt = F @@ -3128,7 +3143,7 @@ File balance: exchanges= 2 moved= 2 time= 0.0 - Forming initial guess at 4.5s + Forming initial guess at 7.4s !! nbf/nmo/basis-name mismatch @@ -3152,9 +3167,9 @@ ONIOM Me-CH2 Sum of atomic energies: -39.66839054 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 190 Max. records in file = 20842 + Max. records in memory = 190 Max. records in file = 7783 No. of bits per label = 8 No. of bits per value = 64 @@ -3174,7 +3189,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 LUMO = 0.023436 - Starting SCF solution at 4.6s + Starting SCF solution at 7.5s @@ -3189,11 +3204,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -40.1957180453 4.00D-01 1.76D-01 4.0 - 2 -40.2068989643 1.16D-01 3.05D-02 4.0 - 3 -40.2080923866 3.80D-03 1.77D-03 4.0 - 4 -40.2080944352 1.23D-05 3.72D-06 4.1 - 5 -40.2080944352 7.73D-08 2.96D-08 4.1 + 1 -40.1957180453 4.00D-01 1.76D-01 3.9 + 2 -40.2068989643 1.16D-01 3.05D-02 3.9 + 3 -40.2080923866 3.80D-03 1.77D-03 3.9 + 4 -40.2080944352 1.23D-05 3.72D-06 4.0 + 5 -40.2080944352 7.73D-08 2.96D-08 4.0 Final RHF results @@ -3249,8 +3264,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -1.7D-01, 1.7D-01, -9.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.258800 1 H s 29 0.210126 4 C py - 28 -0.210126 4 C px 1 0.162036 1 H s + 2 0.258800 1 H s 28 -0.210126 4 C px + 29 0.210126 4 C py 1 0.162036 1 H s Vector 5 Occ=2.000000D+00 E=-5.401659D-01 MO Center= 1.7D-01, -1.7D-01, -9.6D-01, r^2= 1.2D+00 @@ -3264,7 +3279,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 6.088419 4 C s 4 -1.596254 1 H s - 18 -1.596254 3 H s 11 -1.596254 2 H s + 11 -1.596254 2 H s 18 -1.596254 3 H s 47 -1.426592 5 H s 3 -0.404360 1 H s 10 -0.404360 2 H s 17 -0.404360 3 H s 46 -0.370436 5 H s @@ -3274,61 +3289,61 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 4.601695 5 H s 4 -1.545138 1 H s - 18 -1.545130 3 H s 11 -1.545130 2 H s + 11 -1.545130 2 H s 18 -1.545130 3 H s 38 -1.302336 4 C pz 46 -0.559405 5 H s - 3 0.161116 1 H s 17 0.161116 3 H s - 10 0.161116 2 H s + 3 0.161116 1 H s 10 0.161116 2 H s + 17 0.161116 3 H s Vector 8 Occ=0.000000D+00 E= 7.879302D-02 MO Center= 7.9D-01, -7.9D-01, -1.6D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 3.839861 2 H s 18 -3.839816 3 H s - 36 -0.878246 4 C px 37 -0.878228 4 C py + 11 3.839860 2 H s 18 -3.839818 3 H s + 36 -0.878245 4 C px 37 -0.878228 4 C py 10 -0.471349 2 H s 17 0.471343 3 H s Vector 9 Occ=0.000000D+00 E= 7.879302D-02 MO Center= -7.9D-01, 7.9D-01, -1.6D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.433862 1 H s 18 -2.216972 3 H s - 11 -2.216894 2 H s 37 -0.878245 4 C py - 36 0.878227 4 C px 3 -0.544263 1 H s - 17 0.272137 3 H s 10 0.272127 2 H s + 4 4.433862 1 H s 11 -2.216897 2 H s + 18 -2.216970 3 H s 36 0.878228 4 C px + 37 -0.878245 4 C py 3 -0.544263 1 H s + 10 0.272127 2 H s 17 0.272136 3 H s Vector 10 Occ=0.000000D+00 E= 1.521820D-01 MO Center= -3.8D-01, 3.8D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 4.138223 2 H s 18 -4.138215 3 H s - 36 -2.580600 4 C px 37 -2.580592 4 C py - 10 0.957767 2 H s 17 -0.957765 3 H s + 11 4.138218 2 H s 18 -4.138220 3 H s + 36 -2.580595 4 C px 37 -2.580597 4 C py + 10 0.957766 2 H s 17 -0.957766 3 H s Vector 11 Occ=0.000000D+00 E= 1.521820D-01 MO Center= 3.8D-01, -3.8D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.778423 1 H s 37 -2.580600 4 C py - 36 2.580592 4 C px 18 -2.389190 3 H s - 11 -2.389177 2 H s 3 1.105938 1 H s - 17 -0.552963 3 H s 10 -0.552960 2 H s + 4 4.778423 1 H s 36 2.580597 4 C px + 37 -2.580595 4 C py 11 -2.389185 2 H s + 18 -2.389182 3 H s 3 1.105938 1 H s + 10 -0.552962 2 H s 17 -0.552961 3 H s Vector 12 Occ=0.000000D+00 E= 1.531521D-01 MO Center= -6.0D-06, 6.0D-06, -1.6D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 4.991632 5 H s 38 -3.825940 4 C pz - 11 -1.810172 2 H s 18 -1.810172 3 H s - 4 -1.810097 1 H s 46 1.175102 5 H s - 35 0.590170 4 C s 10 -0.474164 2 H s - 17 -0.474164 3 H s 3 -0.474147 1 H s + 4 -1.810097 1 H s 11 -1.810172 2 H s + 18 -1.810172 3 H s 46 1.175102 5 H s + 35 0.590170 4 C s 3 -0.474147 1 H s + 10 -0.474164 2 H s 17 -0.474164 3 H s Vector 13 Occ=0.000000D+00 E= 1.898999D-01 - MO Center= 5.8D-09, -5.8D-09, -7.7D-01, r^2= 1.3D+01 + MO Center= 5.9D-09, -5.9D-09, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 14.485024 4 C s 18 -2.657384 3 H s - 11 -2.657384 2 H s 4 -2.657384 1 H s + 35 14.485024 4 C s 4 -2.657384 1 H s + 11 -2.657384 2 H s 18 -2.657384 3 H s 47 -2.533361 5 H s 3 -1.391873 1 H s 10 -1.391873 2 H s 17 -1.391873 3 H s 46 -1.346759 5 H s 31 -0.556580 4 C s @@ -3337,50 +3352,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -2.3D-07, 2.3D-07, 4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 3.258588 5 H s 46 -3.054848 5 H s - 34 1.541188 4 C pz 4 -1.201836 1 H s - 18 -1.201835 3 H s 11 -1.201835 2 H s - 38 -1.116043 4 C pz 3 0.764422 1 H s - 17 0.764420 3 H s 10 0.764420 2 H s + 47 -3.258588 5 H s 46 3.054848 5 H s + 34 -1.541188 4 C pz 4 1.201836 1 H s + 11 1.201835 2 H s 18 1.201835 3 H s + 38 1.116043 4 C pz 3 -0.764422 1 H s + 10 -0.764420 2 H s 17 -0.764420 3 H s Vector 15 Occ=0.000000D+00 E= 3.082157D-01 MO Center= 5.3D-01, -5.3D-01, -1.4D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.848927 2 H s 18 -2.848888 3 H s - 10 -2.376457 2 H s 17 2.376424 3 H s - 32 1.076930 4 C px 33 1.076904 4 C py - 36 -0.805957 4 C px 37 -0.805938 4 C py + 11 2.848929 2 H s 18 -2.848886 3 H s + 10 -2.376458 2 H s 17 2.376423 3 H s + 32 1.076931 4 C px 33 1.076903 4 C py + 36 -0.805958 4 C px 37 -0.805937 4 C py Vector 16 Occ=0.000000D+00 E= 3.082157D-01 MO Center= -5.3D-01, 5.3D-01, -1.4D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.289635 1 H s 3 -2.744077 1 H s - 18 -1.644852 3 H s 11 -1.644784 2 H s - 17 1.372067 3 H s 10 1.372010 2 H s - 33 1.076930 4 C py 32 -1.076904 4 C px - 37 -0.805957 4 C py 36 0.805938 4 C px + 11 -1.644781 2 H s 18 -1.644855 3 H s + 10 1.372008 2 H s 17 1.372069 3 H s + 32 -1.076903 4 C px 33 1.076931 4 C py + 36 0.805937 4 C px 37 -0.805958 4 C py Vector 17 Occ=0.000000D+00 E= 3.782754D-01 MO Center= 7.9D-10, -7.9D-10, -9.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 14.637322 4 C s 31 3.957367 4 C s - 3 -3.578923 1 H s 17 -3.578923 3 H s - 10 -3.578923 2 H s 46 -3.028357 5 H s - 11 -2.058989 2 H s 18 -2.058989 3 H s - 4 -2.058989 1 H s 47 -1.773373 5 H s + 3 -3.578923 1 H s 10 -3.578923 2 H s + 17 -3.578923 3 H s 46 -3.028357 5 H s + 4 -2.058989 1 H s 11 -2.058989 2 H s + 18 -2.058989 3 H s 47 -1.773373 5 H s Vector 18 Occ=0.000000D+00 E= 5.482492D-01 MO Center= -1.0D-01, 1.0D-01, -6.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.341609 3 H s 9 -1.341608 2 H s - 17 -1.335961 3 H s 10 1.335960 2 H s - 37 -1.240549 4 C py 36 -1.240548 4 C px - 18 -1.187751 3 H s 11 1.187751 2 H s - 33 1.024531 4 C py 32 1.024531 4 C px + 9 1.341607 2 H s 10 -1.335959 2 H s + 16 -1.341610 3 H s 17 1.335962 3 H s + 36 1.240546 4 C px 37 1.240551 4 C py + 11 -1.187750 2 H s 18 1.187752 3 H s + 32 -1.024529 4 C px 33 -1.024533 4 C py center of mass @@ -3442,8 +3457,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.hmmos - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.hmmos + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.hmmos + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.hmmos use symmetry = F symmetry adapt = F @@ -3457,7 +3472,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 4.8s + Forming initial guess at 7.9s !! nbf/nmo/basis-name mismatch @@ -3481,9 +3496,9 @@ ONIOM Me-CH2 Sum of atomic energies: -39.66839054 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/oniom1.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/oniom1.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 190 Max. records in file = 20842 + Max. records in memory = 190 Max. records in file = 7783 No. of bits per label = 8 No. of bits per value = 64 @@ -3503,7 +3518,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 LUMO = 0.023436 - Starting SCF solution at 4.9s + Starting SCF solution at 8.0s @@ -3519,21 +3534,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -40.1957180453 4.00D-01 1.76D-01 4.2 - 2 -40.2068989643 1.16D-01 3.05D-02 4.3 - 3 -40.2080923866 3.80D-03 1.77D-03 4.3 + 2 -40.2068989643 1.16D-01 3.05D-02 4.2 + 3 -40.2080923866 3.80D-03 1.77D-03 4.2 4 -40.2080944352 1.23D-05 3.72D-06 4.3 - 5 -40.2080944352 7.73D-08 2.96D-08 4.4 + 5 -40.2080944352 7.73D-08 2.96D-08 4.3 Final RHF results ------------------ - Total SCF energy = -40.208094435168 - One-electron energy = -79.550586668516 + Total SCF energy = -40.208094435169 + One-electron energy = -79.550586668517 Two-electron energy = 25.995626594029 Nuclear repulsion energy = 13.346865639319 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues @@ -3578,8 +3593,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -1.7D-01, 1.7D-01, -9.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.258800 1 H s 29 0.210126 4 C py - 28 -0.210126 4 C px 1 0.162036 1 H s + 2 0.258800 1 H s 28 -0.210126 4 C px + 29 0.210126 4 C py 1 0.162036 1 H s Vector 5 Occ=2.000000D+00 E=-5.401659D-01 MO Center= 1.7D-01, -1.7D-01, -9.6D-01, r^2= 1.2D+00 @@ -3589,11 +3604,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.210126 4 C px 29 0.210126 4 C py Vector 6 Occ=0.000000D+00 E= 4.186114D-02 - MO Center= 2.3D-10, -2.4D-10, -8.5D-01, r^2= 1.5D+01 + MO Center= 2.4D-10, -2.4D-10, -8.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 6.088419 4 C s 4 -1.596254 1 H s - 18 -1.596254 3 H s 11 -1.596254 2 H s + 11 -1.596254 2 H s 18 -1.596254 3 H s 47 -1.426592 5 H s 3 -0.404360 1 H s 10 -0.404360 2 H s 17 -0.404360 3 H s 46 -0.370436 5 H s @@ -3612,52 +3627,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= 7.9D-01, -7.9D-01, -1.6D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 3.839873 3 H s 11 -3.839804 2 H s - 37 0.878250 4 C py 36 0.878223 4 C px - 17 -0.471350 3 H s 10 0.471342 2 H s + 11 3.839862 2 H s 18 -3.839816 3 H s + 36 -0.878246 4 C px 37 -0.878228 4 C py + 10 -0.471349 2 H s 17 0.471343 3 H s Vector 9 Occ=0.000000D+00 E= 7.879302D-02 MO Center= -7.9D-01, 7.9D-01, -1.6D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.433862 1 H s 11 -2.216993 2 H s - 18 -2.216874 3 H s 36 0.878250 4 C px - 37 -0.878223 4 C py 3 -0.544263 1 H s - 10 0.272139 2 H s 17 0.272125 3 H s + 4 4.433862 1 H s 11 -2.216894 2 H s + 18 -2.216973 3 H s 36 0.878227 4 C px + 37 -0.878245 4 C py 3 -0.544263 1 H s + 10 0.272127 2 H s 17 0.272137 3 H s Vector 10 Occ=0.000000D+00 E= 1.521820D-01 MO Center= -3.8D-01, 3.8D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 4.138224 3 H s 11 -4.138214 2 H s - 37 2.580601 4 C py 36 2.580591 4 C px - 17 0.957767 3 H s 10 -0.957765 2 H s + 11 4.138221 2 H s 18 -4.138218 3 H s + 36 -2.580598 4 C px 37 -2.580594 4 C py + 10 0.957767 2 H s 17 -0.957766 3 H s Vector 11 Occ=0.000000D+00 E= 1.521820D-01 MO Center= 3.8D-01, -3.8D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.778423 1 H s 36 2.580601 4 C px - 37 -2.580591 4 C py 11 -2.389192 2 H s - 18 -2.389175 3 H s 3 1.105938 1 H s - 10 -0.552964 2 H s 17 -0.552960 3 H s + 4 4.778423 1 H s 36 2.580594 4 C px + 37 -2.580598 4 C py 11 -2.389181 2 H s + 18 -2.389186 3 H s 3 1.105938 1 H s + 10 -0.552961 2 H s 17 -0.552962 3 H s Vector 12 Occ=0.000000D+00 E= 1.531521D-01 MO Center= -6.0D-06, 6.0D-06, -1.6D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 4.991632 5 H s 38 -3.825940 4 C pz - 18 -1.810172 3 H s 11 -1.810172 2 H s - 4 -1.810097 1 H s 46 1.175102 5 H s - 35 0.590170 4 C s 17 -0.474164 3 H s - 10 -0.474164 2 H s 3 -0.474147 1 H s + 4 -1.810097 1 H s 11 -1.810172 2 H s + 18 -1.810172 3 H s 46 1.175102 5 H s + 35 0.590170 4 C s 3 -0.474147 1 H s + 10 -0.474164 2 H s 17 -0.474164 3 H s Vector 13 Occ=0.000000D+00 E= 1.898999D-01 - MO Center= 5.9D-09, -5.8D-09, -7.7D-01, r^2= 1.3D+01 + MO Center= 5.8D-09, -5.8D-09, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 14.485024 4 C s 11 -2.657384 2 H s - 18 -2.657384 3 H s 4 -2.657384 1 H s + 35 14.485024 4 C s 4 -2.657384 1 H s + 11 -2.657384 2 H s 18 -2.657384 3 H s 47 -2.533361 5 H s 3 -1.391873 1 H s 10 -1.391873 2 H s 17 -1.391873 3 H s 46 -1.346759 5 H s 31 -0.556580 4 C s @@ -3666,50 +3681,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -2.3D-07, 2.3D-07, 4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 3.258588 5 H s 46 -3.054848 5 H s - 34 1.541188 4 C pz 4 -1.201836 1 H s - 18 -1.201835 3 H s 11 -1.201835 2 H s - 38 -1.116043 4 C pz 3 0.764422 1 H s - 17 0.764420 3 H s 10 0.764420 2 H s + 47 -3.258588 5 H s 46 3.054848 5 H s + 34 -1.541188 4 C pz 4 1.201836 1 H s + 11 1.201835 2 H s 18 1.201835 3 H s + 38 1.116043 4 C pz 3 -0.764422 1 H s + 10 -0.764420 2 H s 17 -0.764420 3 H s Vector 15 Occ=0.000000D+00 E= 3.082157D-01 MO Center= 5.3D-01, -5.3D-01, -1.4D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.848921 3 H s 11 -2.848893 2 H s - 17 -2.376452 3 H s 10 2.376429 2 H s - 33 -1.076926 4 C py 32 -1.076908 4 C px - 37 0.805954 4 C py 36 0.805940 4 C px + 11 2.848915 2 H s 18 -2.848900 3 H s + 10 -2.376446 2 H s 17 2.376434 3 H s + 32 1.076922 4 C px 33 1.076912 4 C py + 36 -0.805951 4 C px 37 -0.805944 4 C py Vector 16 Occ=0.000000D+00 E= 3.082157D-01 MO Center= -5.3D-01, 5.3D-01, -1.4D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.289635 1 H s 3 -2.744077 1 H s - 11 -1.644842 2 H s 18 -1.644794 3 H s - 10 1.372059 2 H s 17 1.372019 3 H s - 32 -1.076926 4 C px 33 1.076908 4 C py - 36 0.805954 4 C px 37 -0.805940 4 C py + 11 -1.644805 2 H s 18 -1.644831 3 H s + 10 1.372028 2 H s 17 1.372049 3 H s + 32 -1.076912 4 C px 33 1.076922 4 C py + 36 0.805944 4 C px 37 -0.805951 4 C py Vector 17 Occ=0.000000D+00 E= 3.782754D-01 MO Center= 7.9D-10, -7.9D-10, -9.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 14.637322 4 C s 31 3.957367 4 C s - 3 -3.578923 1 H s 17 -3.578923 3 H s - 10 -3.578923 2 H s 46 -3.028357 5 H s - 11 -2.058989 2 H s 18 -2.058989 3 H s - 4 -2.058989 1 H s 47 -1.773373 5 H s + 3 -3.578923 1 H s 10 -3.578923 2 H s + 17 -3.578923 3 H s 46 -3.028357 5 H s + 4 -2.058989 1 H s 11 -2.058989 2 H s + 18 -2.058989 3 H s 47 -1.773373 5 H s Vector 18 Occ=0.000000D+00 E= 5.482492D-01 MO Center= -1.0D-01, 1.0D-01, -6.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.341610 3 H s 9 -1.341607 2 H s - 17 -1.335962 3 H s 10 1.335960 2 H s - 37 -1.240550 4 C py 36 -1.240546 4 C px - 18 -1.187752 3 H s 11 1.187750 2 H s - 33 1.024533 4 C py 32 1.024529 4 C px + 9 1.341607 2 H s 10 -1.335960 2 H s + 16 -1.341610 3 H s 17 1.335962 3 H s + 36 1.240546 4 C px 37 1.240550 4 C py + 11 -1.187750 2 H s 18 1.187752 3 H s + 32 -1.024529 4 C px 33 -1.024532 4 C py center of mass @@ -3752,7 +3767,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -6.136276 0.000000 27.480004 - Parallel integral file used 20 records with 0 large values + Parallel integral file used 19 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -3777,26 +3792,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T Available: - local mem= 3.28D+07 - global mem= 3.28D+07 - local disk= 1.44D+09 - 1 passes of 4: 539554 5865 63727. + local mem= 1.15D+07 + global mem= 2.62D+07 + local disk= 1.09D+07 + 1 passes of 4: 580223 5865 63727. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 5.2s -Node 0 wrote 0.5 Mb in 0.0 s Agg I/O rate: 898.0 Mb/s - Done moints_semi at 5.4s - Done maket at 5.4s - Done multipass loop at 5.4s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 8.4s +Node 0 wrote 0.5 Mb in 0.0 s Agg I/O rate: 448.8 Mb/s + Done moints_semi at 8.6s + Done maket at 8.6s + Done multipass loop at 8.6s ------------------------------------------- - SCF energy -40.208094435168 + SCF energy -40.208094435169 Correlation energy -0.170858234813 Singlet pairs -0.122772514477 Triplet pairs -0.048085720336 Total MP2 energy -40.378952669981 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.032057146891 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.138801087922 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.177247021137 + Total SCS-MP2 energy -40.385341456305 + --------------------------------------------------- + ----------------------- Performance information ----------------------- @@ -3806,9 +3833,9 @@ Node 0 wrote 0.5 Mb in 0.0 s Agg I/O rate: 898.0 Mb/s Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 -mp2: make 1 1 1 6.00E-3 6.00E-3 6.00E-3 9.51E-3 9.51E-3 9.52E-3 9.52E-3 0.0 0.0 0.0 -mp2: tota 1 1 1 0.25 0.25 0.25 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +mp2: moin 1 1 1 0.21 0.21 0.21 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +mp2: make 1 1 1 7.00E-3 7.50E-3 8.00E-3 8.57E-3 8.60E-3 8.63E-3 8.63E-3 0.0 0.0 0.0 +mp2: tota 1 1 1 0.23 0.24 0.24 0.27 0.27 0.27 0.27 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 9.00D-07s @@ -3816,14 +3843,14 @@ mp2: tota 1 1 1 0.25 0.25 0.25 0.31 0.31 0.31 0 ONIOM summary ------------- - + LOW + REAL -79.251701421584 + + LOW + REAL -79.251701421585 + HIGH + MODEL -40.378952669981 - LOW + MODEL -40.208094435168 ------------ - = ONIOM2 -79.422559656397 + = ONIOM2 -79.422559656398 - Task times cpu: 2.3s wall: 2.6s + Task times cpu: 2.3s wall: 3.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3834,11 +3861,11 @@ mp2: tota 1 1 1 0.25 0.25 0.25 0.31 0.31 0.31 0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3604 3604 3.78e+04 1.56e+04 2.93e+04 377 0 2557 -number of processes/call 1.30e+00 1.46e+00 1.09e+00 2.18e+00 0.00e+00 -bytes total: 7.46e+07 2.52e+07 1.24e+07 1.12e+05 0.00e+00 2.05e+04 -bytes remote: 3.04e+07 7.95e+06 7.88e+06 -2.65e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 394408 bytes +calls: 3604 3604 3.71e+04 1.64e+04 2.91e+04 377 0 2339 +number of processes/call 1.39e+00 1.44e+00 1.12e+00 2.18e+00 0.00e+00 +bytes total: 7.79e+07 3.52e+07 1.83e+07 1.12e+05 0.00e+00 1.87e+04 +bytes remote: 3.34e+07 7.82e+06 1.13e+07 -2.65e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 365984 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3876,18 +3903,21 @@ MA usage statistics: 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, 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, + 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, 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, 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. + 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: 4.6s wall: 5.4s + Total times cpu: 4.6s wall: 8.6s