From dad2cd6897fced35074f3b064e0d696a1e2566d2 Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Wed, 30 Oct 2013 22:35:05 +0000 Subject: [PATCH] HvD: Updated the test case a bit. The convergence on the geometry optimization is normally detected on one of two things. Either the gradient and the step size are both smaller than a threshold, OR the gradient is much smaller than the threshold (in which case the step size is ignored). This causes variations of one step in the geometry optimization depending on whether the gradient accidentily happens to be small or really small. These variations cause spurious test case failures. Therefore I have now selected lacks step size settings so that calculation converges on the gradient alone in all cases. --- QA/tests/cosmo_h3co/cosmo_h3co.nw | 2 + QA/tests/cosmo_h3co/cosmo_h3co.out | 1732 ++++++++++++++-------------- 2 files changed, 866 insertions(+), 868 deletions(-) diff --git a/QA/tests/cosmo_h3co/cosmo_h3co.nw b/QA/tests/cosmo_h3co/cosmo_h3co.nw index 75ee3db1d2..8bc4185a6e 100644 --- a/QA/tests/cosmo_h3co/cosmo_h3co.nw +++ b/QA/tests/cosmo_h3co/cosmo_h3co.nw @@ -22,6 +22,8 @@ end driver tight + xmax 0.00180 + xrms 0.00120 end task scf optimize diff --git a/QA/tests/cosmo_h3co/cosmo_h3co.out b/QA/tests/cosmo_h3co/cosmo_h3co.out index 54618a6c33..f4042dcc13 100644 --- a/QA/tests/cosmo_h3co/cosmo_h3co.out +++ b/QA/tests/cosmo_h3co/cosmo_h3co.out @@ -28,6 +28,8 @@ end driver tight + xmax 0.00180 + xrms 0.00120 end task scf optimize @@ -73,12 +75,12 @@ task scf optimize hostname = arcen program = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/../bin/LINUX64/nwchem - date = Wed Oct 23 14:03:11 2013 + date = Wed Oct 30 14:05:47 2013 - compiled = Wed_Oct_23_13:57:40_2013 + compiled = Wed_Oct_30_10:08:46_2013 source = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16 nwchem branch = Development - nwchem revision = 24691 + nwchem revision = 24741 ga revision = 10432 input = cosmo_h3co.nw prefix = h3co_dat. @@ -250,8 +252,8 @@ task scf optimize maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 - maximum cartesian step threshold (xmax) = 0.000060 - rms cartesian step threshold (xrms) = 0.000040 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 @@ -519,7 +521,7 @@ task scf optimize 16 a1 17 a1 18 e 19 e - Starting SCF solution at 1.2s + Starting SCF solution at 1.1s @@ -538,7 +540,7 @@ task scf optimize Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -547,39 +549,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.2840465886 1.28D+00 4.83D-01 0.1 - 2 -114.3777046319 2.00D-01 8.02D-02 0.1 - 3 -114.3810582621 1.34D-02 5.65D-03 0.1 + 1 -114.2840465885 1.28D+00 4.83D-01 0.1 + 2 -114.3777046318 2.00D-01 8.02D-02 0.1 + 3 -114.3810582620 1.34D-02 5.65D-03 0.1 4 -114.3810797776 1.19D-04 4.35D-05 0.2 - 5 -114.3810797792 8.48D-06 3.36D-06 0.2 + 5 -114.3810797791 8.48D-06 3.36D-06 0.2 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5071135026 1.35D-01 5.83D-02 2.5 - 2 -114.5105431957 2.77D-02 1.42D-02 3.5 - 3 -114.5106791517 5.27D-03 2.68D-03 4.6 - 4 -114.5106838715 9.76D-04 4.75D-04 5.4 - 5 -114.5106840308 1.80D-04 8.82D-05 6.2 - 6 -114.5106840362 3.32D-05 1.66D-05 6.7 + 1 -114.5071135026 1.35D-01 5.83D-02 2.4 + 2 -114.5105431954 2.77D-02 1.42D-02 3.4 + 3 -114.5106791517 5.27D-03 2.68D-03 4.3 + 4 -114.5106838715 9.76D-04 4.75D-04 5.2 + 5 -114.5106840308 1.80D-04 8.82D-05 5.9 + 6 -114.5106840361 3.32D-05 1.66D-05 6.4 COSMO solvation results ----------------------- - gas phase energy = -114.3810797792 - sol phase energy = -114.5106840362 + gas phase energy = -114.3810797791 + sol phase energy = -114.5106840361 (electrostatic) solvation energy = 0.1296042570 ( 81.33 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.510684036185 - One-electron energy = -235.029282667269 - Two-electron energy = 81.743576451904 + Total SCF energy = -114.510684036123 + One-electron energy = -235.029282719911 + Two-electron energy = 81.743576501467 Nuclear repulsion energy = 34.505872551266 - Time for solution = 6.6s + Time for solution = 6.4s @@ -625,20 +627,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121269D+01 Symmetry=a1 - MO Center= 0.0D+00, 8.5D-22, 5.6D-01, r^2= 2.7D-02 + MO Center= 5.1D-21, 4.2D-22, 5.6D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995808 2 C s Vector 3 Occ=2.000000D+00 E=-1.182373D+00 Symmetry=a1 - MO Center= -2.5D-16, 1.4D-17, -4.5D-01, r^2= 6.5D-01 + MO Center= -1.6D-18, -1.7D-18, -4.5D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437657 1 O s 2 0.420222 1 O s 1 -0.195168 1 O s 17 0.190543 2 C s Vector 4 Occ=2.000000D+00 E=-8.263753D-01 Symmetry=a1 - MO Center= -1.4D-17, -2.5D-17, 6.0D-01, r^2= 1.4D+00 + MO Center= -1.4D-17, -9.5D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.308624 1 O s 17 -0.306771 2 C s @@ -646,48 +648,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.165148 2 C pz 16 0.158469 2 C s Vector 5 Occ=2.000000D+00 E=-5.434643D-01 Symmetry=e - MO Center= 6.5D-02, 1.9D-01, 4.9D-01, r^2= 1.4D+00 + MO Center= -2.0D-01, -2.0D-02, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.336422 2 C px 31 0.229674 3 H s - 32 0.214787 3 H s 19 0.210920 2 C py - 3 0.198040 1 O px 22 0.160388 2 C px - 35 -0.160444 5 H s 36 -0.150044 5 H s + 18 0.358842 2 C px 35 -0.231801 5 H s + 36 -0.216776 5 H s 3 0.211237 1 O px + 22 0.171076 2 C px 19 -0.169999 2 C py + 33 0.152559 4 H s Vector 6 Occ=2.000000D+00 E=-5.434643D-01 Symmetry=e - MO Center= -6.5D-02, -1.9D-01, 4.9D-01, r^2= 1.4D+00 + MO Center= 2.0D-01, 2.0D-02, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.336422 2 C py 33 -0.225235 4 H s - 18 -0.210920 2 C px 34 -0.210635 4 H s - 4 0.198040 1 O py 35 0.172572 5 H s - 36 0.161386 5 H s 23 0.160388 2 C py + 19 0.358842 2 C py 31 0.221911 3 H s + 4 0.211237 1 O py 32 0.207527 3 H s + 33 -0.179581 4 H s 23 0.171076 2 C py + 18 0.169999 2 C px 34 -0.167940 4 H s Vector 7 Occ=2.000000D+00 E=-4.674549D-01 Symmetry=a1 - MO Center= -5.2D-18, -2.2D-18, -4.7D-01, r^2= 1.2D+00 + MO Center= -6.9D-18, -1.0D-17, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467717 1 O pz 20 -0.363106 2 C pz 6 -0.347755 1 O s 9 0.343667 1 O pz Vector 8 Occ=2.000000D+00 E=-3.049287D-01 Symmetry=e - MO Center= 6.1D-02, -6.4D-02, -4.1D-01, r^2= 1.4D+00 + MO Center= 3.9D-02, -7.9D-02, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.550933 1 O py 8 0.514680 1 O py - 34 0.273752 4 H s 32 -0.197100 3 H s - 33 0.163616 4 H s + 4 0.543865 1 O py 8 0.508077 1 O py + 34 0.281010 4 H s 33 0.167954 4 H s + 32 -0.165149 3 H s Vector 9 Occ=2.000000D+00 E=-3.049287D-01 Symmetry=e - MO Center= -6.1D-02, 6.4D-02, -4.1D-01, r^2= 1.4D+00 + MO Center= -3.9D-02, 7.9D-02, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.550933 1 O px 7 0.514680 1 O px - 36 0.271847 5 H s 32 -0.202306 3 H s - 35 0.162477 5 H s + 3 0.543865 1 O px 7 0.508077 1 O px + 36 0.257590 5 H s 32 -0.229133 3 H s + 35 0.153956 5 H s Vector 10 Occ=0.000000D+00 E= 2.812027D-01 Symmetry=a1 - MO Center= 0.0D+00, 2.8D-17, 1.1D+00, r^2= 3.6D+00 + MO Center= 0.0D+00, 3.6D-16, 1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.469038 2 C s 32 -1.244189 3 H s @@ -695,24 +697,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.810174 2 C pz 20 0.176619 2 C pz Vector 11 Occ=0.000000D+00 E= 3.660581D-01 Symmetry=e - MO Center= 1.1D-01, -4.6D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= -4.2D-01, -2.2D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.904761 4 H s 23 1.456971 2 C py - 36 -0.972398 5 H s 32 -0.932364 3 H s - 22 -0.409405 2 C px 19 0.357218 2 C py - 8 -0.315595 1 O py + 36 1.773304 5 H s 34 -1.489173 4 H s + 22 1.217783 2 C px 23 -0.898545 2 C py + 18 0.298574 2 C px 32 -0.284131 3 H s + 7 -0.263785 1 O px 19 -0.220304 2 C py + 8 0.194634 1 O py Vector 12 Occ=0.000000D+00 E= 3.660581D-01 Symmetry=e - MO Center= -1.1D-01, 4.6D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= 4.2D-01, 2.2D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.661128 3 H s 36 -1.638015 5 H s - 22 -1.456971 2 C px 23 -0.409405 2 C py - 18 -0.357218 2 C px 7 0.315595 1 O px + 32 1.883592 3 H s 23 -1.217783 2 C py + 34 -1.187860 4 H s 22 -0.898545 2 C px + 36 -0.695732 5 H s 19 -0.298574 2 C py + 8 0.263785 1 O py 18 -0.220304 2 C px + 7 0.194634 1 O px Vector 13 Occ=0.000000D+00 E= 4.180676D-01 Symmetry=a1 - MO Center= -3.5D-16, -1.1D-17, 6.5D-01, r^2= 2.6D+00 + MO Center= -3.0D-18, 7.2D-17, 6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.798139 1 O s 24 1.731963 2 C pz @@ -720,27 +725,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.200423 1 O pz Vector 14 Occ=0.000000D+00 E= 8.158374D-01 Symmetry=e - MO Center= 1.9D-01, 9.1D-02, 5.4D-01, r^2= 2.1D+00 + MO Center= -5.7D-02, 2.1D-01, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.393887 2 C px 23 -0.978504 2 C py - 18 -0.602428 2 C px 35 0.470027 5 H s - 19 0.422902 2 C py 33 -0.383723 4 H s - 36 0.341805 5 H s 34 -0.279044 4 H s - 7 -0.227668 1 O px 8 0.159822 1 O py + 23 1.646344 2 C py 19 -0.711538 2 C py + 33 0.500409 4 H s 22 -0.435824 2 C px + 34 0.363898 4 H s 8 -0.268902 1 O py + 31 -0.251510 3 H s 35 -0.248899 5 H s + 18 0.188360 2 C px 32 -0.182899 3 H s Vector 15 Occ=0.000000D+00 E= 8.158374D-01 Symmetry=e - MO Center= -1.9D-01, -9.1D-02, 5.4D-01, r^2= 2.1D+00 + MO Center= 5.7D-02, -2.1D-01, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.393887 2 C py 22 0.978504 2 C px - 19 -0.602428 2 C py 31 -0.492913 3 H s - 18 -0.422902 2 C px 32 -0.358447 3 H s - 33 0.321198 4 H s 34 0.233576 4 H s - 8 -0.227668 1 O py 26 -0.172959 2 C dxy + 22 1.646344 2 C px 18 -0.711538 2 C px + 23 0.435824 2 C py 31 -0.432613 3 H s + 35 0.434121 5 H s 32 -0.314597 3 H s + 36 0.315693 5 H s 7 -0.268902 1 O px + 19 -0.188360 2 C py 3 -0.155599 1 O px Vector 16 Occ=0.000000D+00 E= 9.125832D-01 Symmetry=a1 - MO Center= -2.6D-18, 1.2D-17, 1.2D-01, r^2= 1.4D+00 + MO Center= -1.3D-18, -1.6D-17, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018963 2 C pz 24 -0.985234 2 C pz @@ -749,7 +754,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.220237 1 O pz 21 0.152439 2 C s Vector 17 Occ=0.000000D+00 E= 1.131543D+00 Symmetry=a1 - MO Center= 1.4D-16, 6.9D-17, -5.1D-01, r^2= 2.5D+00 + MO Center= 9.4D-17, 9.9D-17, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.553211 1 O s 21 1.542393 2 C s @@ -759,24 +764,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.356914 3 H s 33 -0.356914 4 H s Vector 18 Occ=0.000000D+00 E= 1.163951D+00 Symmetry=e - MO Center= 3.0D-01, 1.2D-01, 8.1D-01, r^2= 1.8D+00 + MO Center= 3.2D-01, 4.9D-02, 8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.472843 3 H s 23 -1.016474 2 C py - 34 -0.987593 4 H s 31 -0.777988 3 H s - 19 0.724517 2 C py 22 -0.682013 2 C px - 33 0.521668 4 H s 18 0.486121 2 C px - 36 -0.485250 5 H s 26 -0.255268 2 C dxy + 32 1.426426 3 H s 34 -1.118205 4 H s + 23 -1.092123 2 C py 19 0.778438 2 C py + 31 -0.753470 3 H s 33 0.590660 4 H s + 22 -0.552835 2 C px 18 0.394047 2 C px + 36 -0.308222 5 H s 26 -0.247223 2 C dxy Vector 19 Occ=0.000000D+00 E= 1.163951D+00 Symmetry=e - MO Center= -3.0D-01, -1.2D-01, 8.1D-01, r^2= 1.8D+00 + MO Center= -3.2D-01, -4.9D-02, 8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.420534 5 H s 34 -1.130505 4 H s - 22 1.016474 2 C px 35 -0.750357 5 H s - 18 -0.724517 2 C px 23 -0.682013 2 C py - 33 0.597158 4 H s 19 0.486121 2 C py - 32 -0.290028 3 H s 27 0.203805 2 C dxz + 36 1.469143 5 H s 22 1.092123 2 C px + 34 -1.001499 4 H s 18 -0.778438 2 C px + 35 -0.776034 5 H s 23 -0.552835 2 C py + 33 0.529014 4 H s 32 -0.467644 3 H s + 19 0.394047 2 C py 31 0.247020 3 H s center of mass @@ -816,7 +821,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -11.387986 0.000000 5.475494 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.272938 0.000000 35.326586 + 2 0 0 2 -14.272937 0.000000 35.326586 Parallel integral file used 4 records with 0 large values @@ -844,14 +849,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 0.19 | + | CPU | 0.03 | 0.18 | ---------------------------------------- - | WALL | 0.04 | 0.19 | + | WALL | 0.04 | 0.18 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.51068404 0.0D+00 0.00611 0.00412 0.00000 0.00000 8.8 +@ 0 -114.51068404 0.0D+00 0.00611 0.00412 0.00000 0.00000 8.4 @@ -901,11 +906,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.53379713 1.720 + 1 0.00000000 0.00000000 -1.53379714 1.720 2 0.00000000 0.00000000 1.02082791 2.000 3 1.34550966 1.34550966 1.90572774 1.300 - 4 0.49249072 -1.83800038 1.90572774 1.300 - 5 -1.83800038 0.49249072 1.90572774 1.300 + 4 0.49249072 -1.83800037 1.90572774 1.300 + 5 -1.83800037 0.49249072 1.90572774 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -957,7 +962,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 8.8s + Forming initial guess at 8.4s Loading old vectors from job with title : @@ -980,7 +985,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 8.8s + Starting SCF solution at 8.4s @@ -999,7 +1004,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -1008,35 +1013,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3775073606 1.82D-01 7.03D-02 7.0 - 2 -114.3826823574 8.26D-03 3.09D-03 7.0 - 3 -114.3826901650 2.02D-05 7.69D-06 7.1 + 1 -114.3775073590 1.82D-01 6.95D-02 6.7 + 2 -114.3826823570 8.26D-03 2.90D-03 6.8 + 3 -114.3826901646 2.02D-05 7.23D-06 6.8 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5079380552 1.34D-01 5.54D-02 9.0 - 2 -114.5113074842 2.79D-02 1.39D-02 10.0 - 3 -114.5114471828 5.45D-03 2.71D-03 10.9 - 4 -114.5114523065 1.04D-03 4.93D-04 11.7 - 5 -114.5114524888 1.96D-04 9.42D-05 12.3 - 6 -114.5114524953 3.71D-05 1.83D-05 12.8 + 1 -114.5079380551 1.34D-01 5.43D-02 8.8 + 2 -114.5113074850 2.79D-02 1.39D-02 9.8 + 3 -114.5114471827 5.45D-03 2.71D-03 10.6 + 4 -114.5114523063 1.04D-03 4.93D-04 11.4 + 5 -114.5114524887 1.96D-04 9.42D-05 12.1 + 6 -114.5114524951 3.71D-05 1.83D-05 12.5 COSMO solvation results ----------------------- - gas phase energy = -114.3826901650 - sol phase energy = -114.5114524953 - (electrostatic) solvation energy = 0.1287623303 ( 80.80 kcal/mol) + gas phase energy = -114.3826901646 + sol phase energy = -114.5114524951 + (electrostatic) solvation energy = 0.1287623305 ( 80.80 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511452495274 - One-electron energy = -234.738695240191 - Two-electron energy = 81.580373011747 - Nuclear repulsion energy = 34.382757418870 + Total SCF energy = -114.511452495135 + One-electron energy = -234.738695239583 + Two-electron energy = 81.580373012971 + Nuclear repulsion energy = 34.382757409198 Time for solution = 5.9s @@ -1084,20 +1089,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121793D+01 Symmetry=a1 - MO Center= 5.1D-21, 3.0D-21, 5.4D-01, r^2= 2.7D-02 + MO Center= 1.7D-21, 4.2D-22, 5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995827 2 C s Vector 3 Occ=2.000000D+00 E=-1.185481D+00 Symmetry=a1 - MO Center= -2.7D-18, -1.8D-18, -4.7D-01, r^2= 6.4D-01 + MO Center= 1.1D-19, -2.2D-19, -4.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437609 1 O s 2 0.422465 1 O s 1 -0.195803 1 O s 17 0.189035 2 C s Vector 4 Occ=2.000000D+00 E=-8.274606D-01 Symmetry=a1 - MO Center= -1.7D-17, -3.3D-17, 6.0D-01, r^2= 1.4D+00 + MO Center= -2.1D-17, -1.3D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.309680 2 C s 17 -0.305503 2 C s @@ -1105,48 +1110,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.167699 2 C pz 16 0.158236 2 C s Vector 5 Occ=2.000000D+00 E=-5.394333D-01 Symmetry=e - MO Center= -1.5D-01, 1.2D-01, 4.7D-01, r^2= 1.5D+00 + MO Center= 1.7D-01, -8.4D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.393418 2 C px 3 0.241220 1 O px - 35 -0.227183 5 H s 36 -0.216485 5 H s - 22 0.191334 2 C px 7 0.162258 1 O px - 31 0.154982 3 H s + 19 0.388599 2 C py 4 0.238265 1 O py + 33 -0.211253 4 H s 34 -0.201305 4 H s + 23 0.188990 2 C py 31 0.189002 3 H s + 32 0.180101 3 H s 8 0.160271 1 O py Vector 6 Occ=2.000000D+00 E=-5.394333D-01 Symmetry=e - MO Center= 1.5D-01, -1.2D-01, 4.7D-01, r^2= 1.5D+00 + MO Center= -1.7D-01, 8.4D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.393418 2 C py 4 0.241220 1 O py - 33 -0.220643 4 H s 34 -0.210252 4 H s - 23 0.191334 2 C py 31 0.172850 3 H s - 32 0.164710 3 H s 8 0.162258 1 O py + 18 0.388599 2 C px 3 0.238265 1 O px + 35 -0.231087 5 H s 36 -0.220205 5 H s + 22 0.188990 2 C px 7 0.160271 1 O px Vector 7 Occ=2.000000D+00 E=-4.733869D-01 Symmetry=a1 - MO Center= -8.7D-19, -2.2D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 2.6D-18, 3.0D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467827 1 O pz 20 -0.361640 2 C pz 6 -0.349467 1 O s 9 0.341852 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075942D-01 Symmetry=e - MO Center= -6.2D-02, 6.9D-02, -4.0D-01, r^2= 1.5D+00 + MO Center= 4.9D-02, -7.9D-02, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.547373 1 O px 7 0.509457 1 O px - 36 0.278074 5 H s 32 -0.210453 3 H s - 35 0.164787 5 H s + 4 0.543950 1 O py 8 0.506271 1 O py + 34 0.286922 4 H s 32 -0.180212 3 H s + 33 0.170031 4 H s Vector 9 Occ=2.000000D+00 E=-3.075942D-01 Symmetry=e - MO Center= 6.2D-02, -6.9D-02, -4.0D-01, r^2= 1.5D+00 + MO Center= -4.9D-02, 7.9D-02, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.547373 1 O py 8 0.509457 1 O py - 34 0.282051 4 H s 32 -0.199587 3 H s - 33 0.167144 4 H s + 3 0.543950 1 O px 7 0.506271 1 O px + 36 0.269700 5 H s 32 -0.227264 3 H s + 35 0.159825 5 H s Vector 10 Occ=0.000000D+00 E= 2.785973D-01 Symmetry=a1 - MO Center= 7.8D-16, 8.6D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= -1.1D-16, -2.2D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.446387 2 C s 32 -1.239671 3 H s @@ -1154,27 +1158,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.845467 2 C pz 20 0.176663 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653219D-01 Symmetry=e - MO Center= -4.4D-01, -1.0D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= 4.1D-02, -4.5D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.810981 5 H s 22 1.295235 2 C px - 34 -1.292235 4 H s 23 -0.713603 2 C py - 32 -0.518746 3 H s 18 0.330715 2 C px - 7 -0.293480 1 O px 19 -0.182206 2 C py - 8 0.161691 1 O py + 34 1.858398 4 H s 23 1.390456 2 C py + 36 -1.067323 5 H s 32 -0.791075 3 H s + 22 -0.503482 2 C px 19 0.355028 2 C py + 8 -0.315055 1 O py Vector 12 Occ=0.000000D+00 E= 3.653219D-01 Symmetry=e - MO Center= 4.4D-01, 1.0D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= -4.1D-02, 4.5D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.791643 3 H s 34 -1.345068 4 H s - 23 -1.295235 2 C py 22 -0.713603 2 C px - 36 -0.446574 5 H s 19 -0.330715 2 C py - 8 0.293480 1 O py 18 -0.182206 2 C px - 7 0.161691 1 O px + 32 1.689166 3 H s 36 -1.529674 5 H s + 22 -1.390456 2 C px 23 -0.503482 2 C py + 18 -0.355028 2 C px 7 0.315055 1 O px + 34 -0.159492 4 H s Vector 13 Occ=0.000000D+00 E= 4.174846D-01 Symmetry=a1 - MO Center= 2.0D-17, -4.3D-17, 5.9D-01, r^2= 2.6D+00 + MO Center= -4.0D-16, -3.1D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.808965 1 O s 24 1.759884 2 C pz @@ -1182,27 +1184,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.200260 1 O pz Vector 14 Occ=0.000000D+00 E= 8.174989D-01 Symmetry=e - MO Center= -9.6D-02, -1.7D-01, 5.2D-01, r^2= 2.1D+00 + MO Center= 2.0D-01, -1.4D-02, 5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.326104 2 C px 23 1.007165 2 C py - 18 -0.587993 2 C px 31 -0.498100 3 H s - 19 -0.446576 2 C py 32 -0.324940 3 H s - 35 0.308015 5 H s 7 -0.214165 1 O px - 36 0.200936 5 H s 33 0.190086 4 H s + 22 1.559668 2 C px 18 -0.691555 2 C px + 23 -0.583411 2 C py 35 0.500410 5 H s + 36 0.326447 5 H s 33 -0.292001 4 H s + 19 0.258684 2 C py 7 -0.251885 1 O px + 31 -0.208409 3 H s 34 -0.190490 4 H s Vector 15 Occ=0.000000D+00 E= 8.174989D-01 Symmetry=e - MO Center= 9.6D-02, 1.7D-01, 5.2D-01, r^2= 2.1D+00 + MO Center= -2.0D-01, 1.4D-02, 5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.326104 2 C py 22 -1.007165 2 C px - 19 -0.587993 2 C py 33 0.465411 4 H s - 18 0.446576 2 C px 35 -0.397324 5 H s - 34 0.303615 4 H s 36 -0.259198 5 H s - 8 -0.214165 1 O py 7 0.162656 1 O px + 23 1.559668 2 C py 19 -0.691555 2 C py + 22 0.583411 2 C px 31 -0.457499 3 H s + 33 0.409237 4 H s 32 -0.298453 3 H s + 34 0.266969 4 H s 18 -0.258684 2 C px + 8 -0.251885 1 O py 4 -0.157173 1 O py Vector 16 Occ=0.000000D+00 E= 9.110266D-01 Symmetry=a1 - MO Center= 3.6D-17, -9.2D-18, 9.1D-02, r^2= 1.4D+00 + MO Center= 3.9D-17, 2.8D-18, 9.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.009708 2 C pz 24 -0.993770 2 C pz @@ -1211,7 +1213,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.214787 1 O pz 21 0.191391 2 C s Vector 17 Occ=0.000000D+00 E= 1.140425D+00 Symmetry=a1 - MO Center= -3.5D-17, -6.7D-17, -6.0D-01, r^2= 2.4D+00 + MO Center= -2.0D-16, -2.2D-16, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.666752 1 O s 21 1.421818 2 C s @@ -1221,35 +1223,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.329315 3 H s 33 -0.329315 4 H s Vector 18 Occ=0.000000D+00 E= 1.151801D+00 Symmetry=e - MO Center= -2.8D-01, -1.6D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 2.2D-02, 3.2D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.390763 5 H s 34 -1.190593 4 H s - 22 0.971023 2 C px 23 -0.741070 2 C py - 35 -0.732422 5 H s 18 -0.687325 2 C px - 33 0.627006 4 H s 19 0.524556 2 C py - 27 0.200277 2 C dxz 32 -0.200170 3 H s + 32 1.407549 3 H s 36 -1.162038 5 H s + 22 -1.112433 2 C px 18 0.787420 2 C px + 31 -0.741262 3 H s 35 0.611968 5 H s + 23 -0.504543 2 C py 19 0.357134 2 C py + 34 -0.245511 4 H s 26 -0.230624 2 C dxy Vector 19 Occ=0.000000D+00 E= 1.151801D+00 Symmetry=e - MO Center= 2.8D-01, 1.6D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -2.2D-02, -3.2D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.490346 3 H s 23 -0.971023 2 C py - 34 -0.918526 4 H s 31 -0.784866 3 H s - 22 -0.741070 2 C px 19 0.687325 2 C py - 36 -0.571821 5 H s 18 0.524556 2 C px - 33 0.483726 4 H s 35 0.301140 5 H s + 34 1.483552 4 H s 23 1.112433 2 C py + 36 -0.954394 5 H s 19 -0.787420 2 C py + 33 -0.781288 4 H s 32 -0.529157 3 H s + 22 -0.504543 2 C px 35 0.502616 5 H s + 18 0.357134 2 C px 31 0.278672 3 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21023312 + x = 0.00000000 y = 0.00000000 z = -0.21023313 moments of inertia (a.u.) ------------------ - 65.217028842626 0.000000000000 0.000000000000 - 0.000000000000 65.217028842626 0.000000000000 - 0.000000000000 0.000000000000 10.947375636894 + 65.217029048670 0.000000000000 0.000000000000 + 0.000000000000 65.217029048670 0.000000000000 + 0.000000000000 0.000000000000 10.947375538414 Mulliken analysis of the total density -------------------------------------- @@ -1299,11 +1301,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 -0.81369806 + 1 o 8.0000 0.00000000 0.00000000 -0.81369807 2 c 6.0000 0.00000000 0.00000000 0.53797416 3 h 1.0000 0.71165250 0.71165250 1.00989185 - 4 h 1.0000 0.26048290 -0.97213540 1.00989185 - 5 h 1.0000 -0.97213540 0.26048290 1.00989185 + 4 h 1.0000 0.26048289 -0.97213539 1.00989185 + 5 h 1.0000 -0.97213539 0.26048289 1.00989185 Atomic Mass ----------- @@ -1313,13 +1315,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.3691505296 + Effective nuclear repulsion energy (a.u.) 34.3691505076 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4763318625 + 0.0000000000 0.0000000000 -0.4763319240 Symmetry information -------------------- @@ -1360,11 +1362,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.53766637 1.720 + 1 0.00000000 0.00000000 -1.53766638 1.720 2 0.00000000 0.00000000 1.01662375 2.000 3 1.34482823 1.34482823 1.90841888 1.300 - 4 0.49224130 -1.83706953 1.90841888 1.300 - 5 -1.83706953 0.49224130 1.90841888 1.300 + 4 0.49224129 -1.83706952 1.90841888 1.300 + 5 -1.83706952 0.49224129 1.90841888 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -1416,7 +1418,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 15.5s + Forming initial guess at 14.9s Loading old vectors from job with title : @@ -1439,7 +1441,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 15.5s + Starting SCF solution at 14.9s @@ -1458,7 +1460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -1467,35 +1469,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3785111620 1.64D-01 7.12D-02 12.9 - 2 -114.3827920106 6.99D-03 2.23D-03 12.9 - 3 -114.3827983157 1.72D-05 4.66D-06 13.0 + 1 -114.3785111615 1.64D-01 7.12D-02 12.6 + 2 -114.3827920102 6.99D-03 2.44D-03 12.6 + 3 -114.3827983154 1.72D-05 5.09D-06 12.7 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5079568235 1.33D-01 5.41D-02 14.9 - 2 -114.5113193807 2.79D-02 1.39D-02 15.8 - 3 -114.5114594987 5.47D-03 2.72D-03 16.6 - 4 -114.5114646696 1.04D-03 4.96D-04 17.4 - 5 -114.5114648547 1.98D-04 9.49D-05 17.9 - 6 -114.5114648613 3.76D-05 1.85D-05 18.4 + 1 -114.5079568233 1.33D-01 5.41D-02 14.6 + 2 -114.5113193812 2.79D-02 1.39D-02 15.5 + 3 -114.5114594987 5.47D-03 2.72D-03 16.4 + 4 -114.5114646695 1.04D-03 4.96D-04 17.1 + 5 -114.5114648546 1.98D-04 9.49D-05 17.7 + 6 -114.5114648612 3.76D-05 1.85D-05 18.2 COSMO solvation results ----------------------- - gas phase energy = -114.3827983157 - sol phase energy = -114.5114648613 - (electrostatic) solvation energy = 0.1286665456 ( 80.74 kcal/mol) + gas phase energy = -114.3827983154 + sol phase energy = -114.5114648612 + (electrostatic) solvation energy = 0.1286665458 ( 80.74 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511464861327 - One-electron energy = -234.706341982358 - Two-electron energy = 81.562206334776 - Nuclear repulsion energy = 34.369150529608 + Total SCF energy = -114.511464861197 + One-electron energy = -234.706341902823 + Two-electron energy = 81.562206304672 + Nuclear repulsion energy = 34.369150507554 Time for solution = 5.6s @@ -1543,20 +1545,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121851D+01 Symmetry=a1 - MO Center= 3.4D-21, 3.4D-21, 5.4D-01, r^2= 2.7D-02 + MO Center= 3.4D-21, -2.1D-21, 5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995829 2 C s Vector 3 Occ=2.000000D+00 E=-1.185842D+00 Symmetry=a1 - MO Center= 2.0D-18, -2.7D-19, -4.7D-01, r^2= 6.4D-01 + MO Center= -1.1D-19, 8.4D-19, -4.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437603 1 O s 2 0.422709 1 O s 1 -0.195872 1 O s 17 0.188871 2 C s Vector 4 Occ=2.000000D+00 E=-8.275731D-01 Symmetry=a1 - MO Center= -6.9D-18, -5.2D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= 6.9D-18, 1.1D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310210 2 C s 17 -0.305356 2 C s @@ -1564,47 +1566,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.167969 2 C pz 16 0.158208 2 C s Vector 5 Occ=2.000000D+00 E=-5.389803D-01 Symmetry=e - MO Center= -9.9D-02, 1.6D-01, 4.7D-01, r^2= 1.5D+00 + MO Center= 1.8D-01, 5.5D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.390764 2 C px 3 0.240729 1 O px - 35 -0.214962 5 H s 36 -0.205273 5 H s - 22 0.190474 2 C px 31 0.182464 3 H s - 32 0.174239 3 H s 7 0.162055 1 O px + 19 0.337726 2 C py 31 0.224775 3 H s + 32 0.214644 3 H s 4 0.208055 1 O py + 18 0.202234 2 C px 23 0.164621 2 C py + 33 -0.161234 4 H s 34 -0.153967 4 H s Vector 6 Occ=2.000000D+00 E=-5.389803D-01 Symmetry=e - MO Center= 9.9D-02, -1.6D-01, 4.7D-01, r^2= 1.5D+00 + MO Center= -1.8D-01, -5.5D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.390764 2 C py 4 0.240729 1 O py - 33 -0.229454 4 H s 34 -0.219112 4 H s - 23 0.190474 2 C py 8 0.162055 1 O py + 18 0.337726 2 C px 35 -0.222863 5 H s + 36 -0.212817 5 H s 3 0.208055 1 O px + 19 -0.202234 2 C py 33 0.166460 4 H s + 22 0.164621 2 C px 34 0.158957 4 H s Vector 7 Occ=2.000000D+00 E=-4.740495D-01 Symmetry=a1 - MO Center= 6.9D-18, 7.4D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 6.9D-18, 6.1D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467833 1 O pz 20 -0.361477 2 C pz 6 -0.349650 1 O s 9 0.341648 1 O pz Vector 8 Occ=2.000000D+00 E=-3.078832D-01 Symmetry=e - MO Center= 6.3D-02, -7.0D-02, -4.0D-01, r^2= 1.5D+00 + MO Center= -7.2D-02, 6.0D-02, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.546961 1 O py 8 0.508877 1 O py - 34 0.282889 4 H s 32 -0.200180 3 H s - 33 0.167490 4 H s + 3 0.546548 1 O px 7 0.508493 1 O px + 36 0.284222 5 H s 32 -0.195801 3 H s + 35 0.168280 5 H s Vector 9 Occ=2.000000D+00 E=-3.078832D-01 Symmetry=e - MO Center= -6.3D-02, 7.0D-02, -4.0D-01, r^2= 1.5D+00 + MO Center= 7.2D-02, -6.0D-02, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.546961 1 O px 7 0.508877 1 O px - 36 0.278900 5 H s 32 -0.211078 3 H s - 35 0.165128 5 H s + 4 0.546548 1 O py 8 0.508493 1 O py + 34 0.277142 4 H s 32 -0.215146 3 H s + 33 0.164087 4 H s Vector 10 Occ=0.000000D+00 E= 2.782904D-01 Symmetry=a1 - MO Center= 7.8D-16, 5.0D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= 5.6D-16, 5.3D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.443654 2 C s 32 -1.239077 3 H s @@ -1612,27 +1615,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.849437 2 C pz 20 0.176668 2 C pz Vector 11 Occ=0.000000D+00 E= 3.652281D-01 Symmetry=e - MO Center= -6.4D-02, -4.5D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= -2.1D-01, -4.0D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.823163 4 H s 23 1.319477 2 C py - 36 -1.234001 5 H s 22 -0.659057 2 C px - 32 -0.589162 3 H s 19 0.338437 2 C py - 8 -0.300432 1 O py 18 -0.169044 2 C px - 7 0.150061 1 O px + 34 1.733125 4 H s 36 -1.453167 5 H s + 23 1.187961 2 C py 22 -0.874142 2 C px + 19 0.304704 2 C py 32 -0.279958 3 H s + 8 -0.270487 1 O py 18 -0.224212 2 C px + 7 0.199034 1 O px Vector 12 Occ=0.000000D+00 E= 3.652281D-01 Symmetry=e - MO Center= 6.4D-02, 4.5D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= 2.1D-01, 4.0D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.765054 3 H s 36 -1.392757 5 H s - 22 -1.319477 2 C px 23 -0.659057 2 C py - 34 -0.372297 4 H s 18 -0.338437 2 C px - 7 0.300432 1 O px 19 -0.169044 2 C py - 8 0.150061 1 O py + 32 1.839607 3 H s 22 -1.187961 2 C px + 36 -1.162254 5 H s 23 -0.874142 2 C py + 34 -0.677352 4 H s 18 -0.304704 2 C px + 7 0.270487 1 O px 19 -0.224212 2 C py + 8 0.199034 1 O py Vector 13 Occ=0.000000D+00 E= 4.174022D-01 Symmetry=a1 - MO Center= -4.1D-17, 8.7D-17, 5.8D-01, r^2= 2.6D+00 + MO Center= -1.1D-16, -1.2D-16, 5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.810254 1 O s 24 1.763199 2 C pz @@ -1640,26 +1643,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.200250 1 O pz Vector 14 Occ=0.000000D+00 E= 8.176654D-01 Symmetry=e - MO Center= 1.5D-01, -1.2D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= 5.3D-02, 1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.656898 2 C px 18 -0.736850 2 C px - 35 0.493720 5 H s 31 -0.330095 3 H s - 36 0.317904 5 H s 7 -0.267223 1 O px - 32 -0.212546 3 H s 3 -0.168114 1 O px - 33 -0.163626 4 H s + 23 1.431492 2 C py 22 -0.842295 2 C px + 19 -0.636608 2 C py 33 0.484759 4 H s + 18 0.374582 2 C px 35 -0.358588 5 H s + 34 0.312134 4 H s 8 -0.230870 1 O py + 36 -0.230894 5 H s Vector 15 Occ=0.000000D+00 E= 8.176654D-01 Symmetry=e - MO Center= -1.5D-01, 1.2D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= -5.3D-02, -1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.656898 2 C py 19 -0.736850 2 C py - 33 0.475630 4 H s 31 -0.379519 3 H s - 34 0.306256 4 H s 8 -0.267223 1 O py - 32 -0.244371 3 H s 4 -0.168114 1 O py + 22 1.431492 2 C px 23 0.842295 2 C py + 18 -0.636608 2 C px 31 -0.486907 3 H s + 19 -0.374582 2 C py 35 0.352720 5 H s + 32 -0.313517 3 H s 7 -0.230870 1 O px + 36 0.227115 5 H s 26 -0.166591 2 C dxy Vector 16 Occ=0.000000D+00 E= 9.108490D-01 Symmetry=a1 - MO Center= -1.1D-17, 2.3D-18, 8.8D-02, r^2= 1.4D+00 + MO Center= 1.3D-18, 1.0D-17, 8.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.008652 2 C pz 24 -0.994728 2 C pz @@ -1668,7 +1672,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.214080 1 O pz 21 0.196055 2 C s Vector 17 Occ=0.000000D+00 E= 1.141455D+00 Symmetry=a1 - MO Center= 2.5D-16, 1.5D-16, -6.2D-01, r^2= 2.4D+00 + MO Center= 1.1D-16, 3.4D-17, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.678945 1 O s 21 1.408067 2 C s @@ -1678,35 +1682,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.325372 3 H s 33 -0.325372 4 H s Vector 18 Occ=0.000000D+00 E= 1.150464D+00 Symmetry=e - MO Center= 6.2D-02, -3.2D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.6D-01, -2.8D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.503145 4 H s 23 1.167958 2 C py - 19 -0.826083 2 C py 36 -0.796453 5 H s - 33 -0.791351 4 H s 32 -0.706692 3 H s - 35 0.419304 5 H s 31 0.372048 3 H s - 22 -0.356514 2 C px 18 0.252158 2 C px + 34 1.392367 4 H s 36 -1.188711 5 H s + 23 0.972459 2 C py 22 -0.738615 2 C px + 33 -0.733031 4 H s 19 -0.687809 2 C py + 35 0.625813 5 H s 18 0.522414 2 C px + 32 -0.203656 3 H s 29 0.201175 2 C dyz Vector 19 Occ=0.000000D+00 E= 1.150464D+00 Symmetry=e - MO Center= -6.2D-02, 3.2D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.6D-01, 2.8D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.327674 3 H s 36 -1.275850 5 H s - 22 -1.167958 2 C px 18 0.826083 2 C px - 31 -0.698972 3 H s 35 0.671689 5 H s - 23 -0.356514 2 C py 19 0.252158 2 C py - 27 -0.241619 2 C dxz 26 -0.216168 2 C dxy + 32 1.490186 3 H s 22 -0.972459 2 C px + 36 -0.921465 5 H s 31 -0.784529 3 H s + 23 -0.738615 2 C py 18 0.687809 2 C px + 34 -0.568722 4 H s 19 0.522414 2 C py + 35 0.485118 5 H s 33 0.299411 4 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21359247 + x = 0.00000000 y = 0.00000000 z = -0.21359248 moments of inertia (a.u.) ------------------ - 65.285654634806 0.000000000000 0.000000000000 - 0.000000000000 65.285654634806 0.000000000000 - 0.000000000000 0.000000000000 10.936289883288 + 65.285654920661 0.000000000000 0.000000000000 + 0.000000000000 65.285654920661 0.000000000000 + 0.000000000000 0.000000000000 10.936289764522 Mulliken analysis of the total density -------------------------------------- @@ -1770,7 +1774,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.51146486 -7.8D-04 0.00812 0.00261 0.01917 0.04130 21.9 +@ 1 -114.51146486 -7.8D-04 0.00812 0.00261 0.01917 0.04130 21.3 @@ -1820,11 +1824,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52611262 1.720 + 1 0.00000000 0.00000000 -1.52611263 1.720 2 0.00000000 0.00000000 1.00758053 2.000 - 3 1.34585628 1.34585628 1.90758203 1.300 - 4 0.49261759 -1.83847387 1.90758203 1.300 - 5 -1.83847387 0.49261759 1.90758203 1.300 + 3 1.34585627 1.34585627 1.90758204 1.300 + 4 0.49261758 -1.83847385 1.90758204 1.300 + 5 -1.83847385 0.49261758 1.90758204 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -1876,7 +1880,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 21.9s + Forming initial guess at 21.3s Loading old vectors from job with title : @@ -1899,7 +1903,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 22.0s + Starting SCF solution at 21.4s @@ -1918,7 +1922,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -1927,37 +1931,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3788357349 1.69D-01 6.48D-02 18.7 - 2 -114.3833942421 7.22D-03 2.18D-03 18.8 - 3 -114.3834000334 5.27D-05 2.16D-05 18.8 + 1 -114.3788357347 1.69D-01 6.30D-02 18.5 + 2 -114.3833942415 7.22D-03 2.73D-03 18.5 + 3 -114.3834000329 5.27D-05 2.16D-05 18.5 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081357466 1.32D-01 5.19D-02 20.7 - 2 -114.5114124156 2.76D-02 1.34D-02 21.6 - 3 -114.5115492288 5.42D-03 2.62D-03 22.4 - 4 -114.5115542967 1.04D-03 4.80D-04 23.2 - 5 -114.5115544789 1.97D-04 9.20D-05 23.8 - 6 -114.5115544854 3.74D-05 1.79D-05 24.3 + 1 -114.5081357465 1.32D-01 5.62D-02 20.4 + 2 -114.5114124150 2.76D-02 1.34D-02 21.3 + 3 -114.5115492286 5.42D-03 2.62D-03 22.1 + 4 -114.5115542965 1.04D-03 4.80D-04 22.9 + 5 -114.5115544788 1.97D-04 9.20D-05 23.5 + 6 -114.5115544853 3.74D-05 1.79D-05 23.9 COSMO solvation results ----------------------- - gas phase energy = -114.3834000334 - sol phase energy = -114.5115544854 - (electrostatic) solvation energy = 0.1281544520 ( 80.42 kcal/mol) + gas phase energy = -114.3834000329 + sol phase energy = -114.5115544853 + (electrostatic) solvation energy = 0.1281544524 ( 80.42 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554485425 - One-electron energy = -234.978900101570 - Two-electron energy = 81.688280636247 - Nuclear repulsion energy = 34.517383101325 + Total SCF energy = -114.511554485311 + One-electron energy = -234.978900174332 + Two-electron energy = 81.688280646096 + Nuclear repulsion energy = 34.517383104877 - Time for solution = 5.6s + Time for solution = 5.5s @@ -2003,20 +2007,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121940D+01 Symmetry=a1 - MO Center= 5.1D-21, -1.3D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 1.7D-21, 5.5D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.191656D+00 Symmetry=a1 - MO Center= -2.5D-18, -7.9D-19, -4.7D-01, r^2= 6.3D-01 + MO Center= 2.4D-18, -6.5D-19, -4.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433790 1 O s 2 0.422325 1 O s 1 -0.195630 1 O s 17 0.190587 2 C s Vector 4 Occ=2.000000D+00 E=-8.259256D-01 Symmetry=a1 - MO Center= -2.1D-17, -6.9D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= 3.5D-17, 4.2D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310389 2 C s 6 0.302839 1 O s @@ -2024,47 +2028,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169517 2 C pz 16 0.157683 2 C s Vector 5 Occ=2.000000D+00 E=-5.397118D-01 Symmetry=e - MO Center= -1.9D-01, 4.9D-03, 4.5D-01, r^2= 1.5D+00 + MO Center= 3.8D-02, 1.8D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.364264 2 C px 3 0.230595 1 O px - 35 -0.227895 5 H s 36 -0.218019 5 H s - 22 0.177560 2 C px 7 0.155257 1 O px + 18 0.345299 2 C px 31 0.219817 3 H s + 3 0.218589 1 O px 32 0.210291 3 H s + 19 0.185978 2 C py 22 0.168316 2 C px + 35 -0.166996 5 H s 36 -0.159759 5 H s Vector 6 Occ=2.000000D+00 E=-5.397118D-01 Symmetry=e - MO Center= 1.9D-01, -4.9D-03, 4.5D-01, r^2= 1.5D+00 + MO Center= -3.8D-02, -1.8D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.364264 2 C py 4 0.230595 1 O py - 31 0.210860 3 H s 32 0.201722 3 H s - 33 -0.183865 4 H s 23 0.177560 2 C py - 34 -0.175897 4 H s 8 0.155257 1 O py + 19 0.345299 2 C py 33 -0.223326 4 H s + 4 0.218589 1 O py 34 -0.213648 4 H s + 18 -0.185978 2 C px 23 0.168316 2 C py + 35 0.157407 5 H s 36 0.150586 5 H s Vector 7 Occ=2.000000D+00 E=-4.779951D-01 Symmetry=a1 - MO Center= 3.5D-18, -8.7D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 0.0D+00, -1.3D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469409 1 O pz 20 -0.361015 2 C pz 6 -0.350764 1 O s 9 0.341465 1 O pz Vector 8 Occ=2.000000D+00 E=-3.076138D-01 Symmetry=e - MO Center= -4.4D-02, 8.8D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -7.6D-02, 6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.537491 1 O px 7 0.500560 1 O px - 36 0.271227 5 H s 32 -0.240906 3 H s - 35 0.160016 5 H s + 3 0.543808 1 O px 7 0.506444 1 O px + 36 0.290402 5 H s 32 -0.200058 3 H s + 35 0.171328 5 H s Vector 9 Occ=2.000000D+00 E=-3.076138D-01 Symmetry=e - MO Center= 4.4D-02, -8.8D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 7.6D-02, -6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.537491 1 O py 8 0.500560 1 O py - 34 0.295680 4 H s 32 -0.174099 3 H s - 33 0.174442 4 H s + 4 0.543808 1 O py 8 0.506444 1 O py + 34 0.283167 4 H s 32 -0.219824 3 H s + 33 0.167060 4 H s Vector 10 Occ=0.000000D+00 E= 2.778470D-01 Symmetry=a1 - MO Center= 0.0D+00, 2.5D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= -1.1D-16, -1.7D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.432377 2 C s 32 -1.235988 3 H s @@ -2072,25 +2077,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854991 2 C pz 20 0.178367 2 C pz Vector 11 Occ=0.000000D+00 E= 3.654527D-01 Symmetry=e - MO Center= 3.8D-02, -4.5D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= -4.4D-01, 7.1D-02, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.846294 4 H s 23 1.383655 2 C py - 36 -1.065901 5 H s 32 -0.780393 3 H s - 22 -0.506397 2 C px 19 0.356914 2 C py - 8 -0.322158 1 O py + 36 1.851178 5 H s 22 1.401678 2 C px + 34 -1.008259 4 H s 32 -0.842919 3 H s + 23 -0.454134 2 C py 18 0.361563 2 C px + 7 -0.326354 1 O px Vector 12 Occ=0.000000D+00 E= 3.654527D-01 Symmetry=e - MO Center= -3.8D-02, 4.5D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= 4.4D-01, -7.1D-02, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.681356 3 H s 36 -1.516518 5 H s - 22 -1.383655 2 C px 23 -0.506397 2 C py - 18 -0.356914 2 C px 7 0.322158 1 O px - 34 -0.164838 4 H s + 32 1.650897 3 H s 34 -1.555437 4 H s + 23 -1.401678 2 C py 22 -0.454134 2 C px + 19 -0.361563 2 C py 8 0.326354 1 O py - Vector 13 Occ=0.000000D+00 E= 4.184478D-01 Symmetry=a1 - MO Center= 8.8D-17, 3.6D-16, 5.9D-01, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 4.184477D-01 Symmetry=a1 + MO Center= -3.3D-17, 1.0D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.853730 1 O s 24 1.785097 2 C pz @@ -2098,27 +2102,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193569 1 O pz Vector 14 Occ=0.000000D+00 E= 8.185091D-01 Symmetry=e - MO Center= 1.9D-01, 4.9D-02, 5.1D-01, r^2= 2.1D+00 + MO Center= 1.9D-01, -9.3D-03, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.445202 2 C px 23 -0.829511 2 C py - 18 -0.643699 2 C px 35 0.484088 5 H s - 19 0.369468 2 C py 33 -0.353239 4 H s - 36 0.316513 5 H s 7 -0.235085 1 O px - 34 -0.230959 4 H s + 22 1.554317 2 C px 18 -0.692299 2 C px + 23 -0.600665 2 C py 35 0.497964 5 H s + 36 0.325585 5 H s 33 -0.295290 4 H s + 19 0.267539 2 C py 7 -0.252834 1 O px + 31 -0.202674 3 H s 34 -0.193070 4 H s Vector 15 Occ=0.000000D+00 E= 8.185091D-01 Symmetry=e - MO Center= -1.9D-01, -4.9D-02, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.9D-01, 9.3D-03, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.445202 2 C py 22 0.829511 2 C px - 19 -0.643699 2 C py 31 -0.483431 3 H s - 18 -0.369468 2 C px 33 0.355034 4 H s - 32 -0.316083 3 H s 8 -0.235085 1 O py - 34 0.232133 4 H s 26 -0.165926 2 C dxy + 23 1.554317 2 C py 19 -0.692299 2 C py + 22 0.600665 2 C px 31 -0.457985 3 H s + 33 0.404513 4 H s 32 -0.299446 3 H s + 18 -0.267539 2 C px 34 0.264484 4 H s + 8 -0.252834 1 O py 4 -0.156922 1 O py Vector 16 Occ=0.000000D+00 E= 9.194214D-01 Symmetry=a1 - MO Center= 5.6D-18, -8.7D-19, 6.6D-02, r^2= 1.3D+00 + MO Center= -3.0D-17, -2.2D-17, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.009893 2 C pz 24 -0.972797 2 C pz @@ -2127,7 +2131,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.243603 1 O pz 21 0.174982 2 C s Vector 17 Occ=0.000000D+00 E= 1.142394D+00 Symmetry=a1 - MO Center= 1.9D-16, 8.2D-17, -6.3D-01, r^2= 2.4D+00 + MO Center= 5.6D-17, -2.1D-16, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.662665 1 O s 21 1.369180 2 C s @@ -2137,35 +2141,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.322082 3 H s 33 -0.322082 4 H s Vector 18 Occ=0.000000D+00 E= 1.147764D+00 Symmetry=e - MO Center= -2.5D-01, 2.1D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.1D-01, 3.1D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.464927 5 H s 22 1.207039 2 C px - 32 -1.009284 3 H s 18 -0.856295 2 C px - 35 -0.775855 5 H s 31 0.534537 3 H s - 34 -0.455642 4 H s 27 0.252083 2 C dxz - 33 0.241317 4 H s 12 -0.188769 1 O dxz + 32 1.463523 3 H s 22 -1.019787 2 C px + 36 -1.014096 5 H s 31 -0.775111 3 H s + 18 0.723456 2 C px 23 -0.648224 2 C py + 35 0.537086 5 H s 19 0.459862 2 C py + 34 -0.449427 4 H s 26 -0.239005 2 C dxy Vector 19 Occ=0.000000D+00 E= 1.147764D+00 Symmetry=e - MO Center= 2.5D-01, -2.1D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.1D-01, -3.1D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.428487 4 H s 23 1.207039 2 C py - 32 -1.108841 3 H s 19 -0.856295 2 C py - 33 -0.756555 4 H s 31 0.587264 3 H s - 36 -0.319645 5 H s 29 0.252083 2 C dyz - 14 -0.188769 1 O dyz 26 0.181083 2 C dxy + 34 1.430454 4 H s 36 -1.104442 5 H s + 23 1.019787 2 C py 33 -0.757597 4 H s + 19 -0.723456 2 C py 22 -0.648224 2 C px + 35 0.584935 5 H s 18 0.459862 2 C px + 32 -0.326012 3 H s 29 0.212977 2 C dyz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21121477 + x = 0.00000000 y = 0.00000000 z = -0.21121478 moments of inertia (a.u.) ------------------ - 64.529839192030 0.000000000000 0.000000000000 - 0.000000000000 64.529839192030 0.000000000000 - 0.000000000000 0.000000000000 10.953016724903 + 64.529839563902 0.000000000000 0.000000000000 + 0.000000000000 64.529839563902 0.000000000000 + 0.000000000000 0.000000000000 10.953016463004 Mulliken analysis of the total density -------------------------------------- @@ -2194,7 +2198,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -11.505281 0.000000 5.433987 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.367974 0.000000 35.640076 + 2 0 0 2 -14.367974 0.000000 35.640077 Parallel integral file used 4 records with 0 large values @@ -2217,9 +2221,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---- ---------------- ---------- -------------- -------------- -------------- 1 o 8.0000 0.00000000 0.00000000 -0.80758408 2 c 6.0000 0.00000000 0.00000000 0.53318869 - 3 h 1.0000 0.71219653 0.71219653 1.00944901 - 4 h 1.0000 0.26068202 -0.97287855 1.00944901 - 5 h 1.0000 -0.97287855 0.26068202 1.00944901 + 3 h 1.0000 0.71219652 0.71219652 1.00944901 + 4 h 1.0000 0.26068202 -0.97287854 1.00944901 + 5 h 1.0000 -0.97287854 0.26068202 1.00944901 Atomic Mass ----------- @@ -2229,13 +2233,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5173831013 + Effective nuclear repulsion energy (a.u.) 34.5173831049 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4406716692 + 0.0000000000 0.0000000000 -0.4406717582 Symmetry information -------------------- @@ -2276,11 +2280,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52611262 1.720 + 1 0.00000000 0.00000000 -1.52611263 1.720 2 0.00000000 0.00000000 1.00758053 2.000 - 3 1.34585628 1.34585628 1.90758203 1.300 - 4 0.49261759 -1.83847387 1.90758203 1.300 - 5 -1.83847387 0.49261759 1.90758203 1.300 + 3 1.34585627 1.34585627 1.90758204 1.300 + 4 0.49261758 -1.83847385 1.90758204 1.300 + 5 -1.83847385 0.49261758 1.90758204 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -2334,7 +2338,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -114.511554485425 + Total SCF energy = -114.511554485311 NWChem Gradients Module ----------------------- @@ -2359,14 +2363,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.18 | + | CPU | 0.03 | 0.18 | ---------------------------------------- - | WALL | 0.04 | 0.19 | + | WALL | 0.04 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.51155449 -9.0D-05 0.00050 0.00021 0.00386 0.01155 28.4 +@ 2 -114.51155449 -9.0D-05 0.00050 0.00021 0.00386 0.01155 27.7 @@ -2416,11 +2420,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52511573 1.720 - 2 0.00000000 0.00000000 1.00719273 2.000 - 3 1.34650969 1.34650969 1.90737900 1.300 - 4 0.49285675 -1.83936644 1.90737900 1.300 - 5 -1.83936644 0.49285675 1.90737900 1.300 + 1 0.00000000 0.00000000 -1.52511575 1.720 + 2 0.00000000 0.00000000 1.00719272 2.000 + 3 1.34650969 1.34650969 1.90737901 1.300 + 4 0.49285675 -1.83936644 1.90737901 1.300 + 5 -1.83936644 0.49285675 1.90737901 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -2472,7 +2476,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 28.4s + Forming initial guess at 27.7s Loading old vectors from job with title : @@ -2495,7 +2499,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 28.4s + Starting SCF solution at 27.7s @@ -2514,7 +2518,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -2523,35 +2527,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793274831 1.60D-01 6.82D-02 24.6 - 2 -114.3834373947 6.69D-03 2.41D-03 24.6 - 3 -114.3834430034 1.54D-05 4.90D-06 24.6 + 1 -114.3793274829 1.60D-01 6.82D-02 24.3 + 2 -114.3834373947 6.69D-03 2.15D-03 24.3 + 3 -114.3834430035 1.54D-05 4.37D-06 24.3 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081421978 1.31D-01 5.18D-02 26.6 - 2 -114.5114127826 2.75D-02 1.33D-02 27.5 - 3 -114.5115493674 5.41D-03 2.61D-03 28.3 - 4 -114.5115544285 1.04D-03 4.79D-04 29.1 - 5 -114.5115546106 1.97D-04 9.19D-05 29.7 - 6 -114.5115546171 3.74D-05 1.79D-05 30.2 + 1 -114.5081421977 1.31D-01 5.18D-02 26.3 + 2 -114.5114127818 2.75D-02 1.33D-02 27.2 + 3 -114.5115493672 5.41D-03 2.61D-03 28.1 + 4 -114.5115544284 1.04D-03 4.79D-04 28.8 + 5 -114.5115546105 1.97D-04 9.19D-05 29.4 + 6 -114.5115546170 3.74D-05 1.79D-05 29.9 COSMO solvation results ----------------------- - gas phase energy = -114.3834430034 - sol phase energy = -114.5115546171 - (electrostatic) solvation energy = 0.1281116137 ( 80.39 kcal/mol) + gas phase energy = -114.3834430035 + sol phase energy = -114.5115546170 + (electrostatic) solvation energy = 0.1281116136 ( 80.39 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554617109 - One-electron energy = -234.991467083830 - Two-electron energy = 81.693915012821 - Nuclear repulsion energy = 34.524525496253 + Total SCF energy = -114.511554617035 + One-electron energy = -234.991466924346 + Two-electron energy = 81.693914903547 + Nuclear repulsion energy = 34.524525395768 Time for solution = 5.7s @@ -2599,20 +2603,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121959D+01 Symmetry=a1 - MO Center= 0.0D+00, 3.0D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 1.4D-20, 5.1D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.192068D+00 Symmetry=a1 - MO Center= 2.0D-18, 7.9D-19, -4.6D-01, r^2= 6.3D-01 + MO Center= -8.7D-19, 3.8D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433531 1 O s 2 0.422307 1 O s 1 -0.195617 1 O s 17 0.190687 2 C s Vector 4 Occ=2.000000D+00 E=-8.256704D-01 Symmetry=a1 - MO Center= 3.5D-18, -2.6D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= -3.5D-18, 1.5D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310537 2 C s 6 0.302961 1 O s @@ -2620,47 +2624,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169502 2 C pz 16 0.157656 2 C s Vector 5 Occ=2.000000D+00 E=-5.397482D-01 Symmetry=e - MO Center= -1.8D-01, 4.8D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= -1.7D-01, -7.0D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378359 2 C px 3 0.240038 1 O px - 35 -0.229301 5 H s 36 -0.219405 5 H s - 22 0.184475 2 C px 7 0.161619 1 O px + 18 0.326975 2 C px 35 -0.217472 5 H s + 19 -0.216292 2 C py 3 0.207439 1 O px + 36 -0.208087 5 H s 33 0.171695 4 H s + 34 0.164286 4 H s 22 0.159422 2 C px Vector 6 Occ=2.000000D+00 E=-5.397482D-01 Symmetry=e - MO Center= 1.8D-01, -4.8D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= 1.7D-01, 7.0D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.378359 2 C py 4 0.240038 1 O py - 31 0.198942 3 H s 33 -0.198218 4 H s - 32 0.190357 3 H s 34 -0.189664 4 H s - 23 0.184475 2 C py 8 0.161619 1 O py + 19 0.326975 2 C py 31 0.224686 3 H s + 18 0.216292 2 C px 32 0.214990 3 H s + 4 0.207439 1 O py 23 0.159422 2 C py + 33 -0.151987 4 H s Vector 7 Occ=2.000000D+00 E=-4.782428D-01 Symmetry=a1 - MO Center= 3.5D-18, 2.6D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 6.9D-18, 4.3D-19, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469499 1 O pz 20 -0.361015 2 C pz 6 -0.350760 1 O s 9 0.341448 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075896D-01 Symmetry=e - MO Center= 8.4D-02, -5.2D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -7.6D-02, 6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.540730 1 O py 8 0.503625 1 O py - 34 0.276994 4 H s 32 -0.232861 3 H s - 33 0.163393 4 H s + 3 0.543598 1 O px 7 0.506296 1 O px + 36 0.290817 5 H s 32 -0.200344 3 H s + 35 0.171547 5 H s Vector 9 Occ=2.000000D+00 E=-3.075896D-01 Symmetry=e - MO Center= -8.4D-02, 5.2D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 7.6D-02, -6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.540730 1 O px 7 0.503625 1 O px - 36 0.294365 5 H s 32 -0.185403 3 H s - 35 0.173640 5 H s + 4 0.543598 1 O py 8 0.506296 1 O py + 34 0.283572 4 H s 32 -0.220138 3 H s + 33 0.167273 4 H s Vector 10 Occ=0.000000D+00 E= 2.777683D-01 Symmetry=a1 - MO Center= 2.2D-16, 1.7D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= 3.3D-16, 3.3D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.429867 2 C s 32 -1.235099 3 H s @@ -2668,27 +2673,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854512 2 C pz 20 0.178564 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653719D-01 Symmetry=e - MO Center= 4.2D-01, 1.6D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= -1.0D-03, -4.5D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.812062 3 H s 23 -1.234755 2 C py - 34 -1.238298 4 H s 22 -0.803247 2 C px - 36 -0.573764 5 H s 19 -0.318720 2 C py - 8 0.287947 1 O py 18 -0.207338 2 C px - 7 0.187319 1 O px + 34 1.836117 4 H s 23 1.360275 2 C py + 36 -1.129207 5 H s 32 -0.706911 3 H s + 22 -0.565222 2 C px 19 0.351120 2 C py + 8 -0.317219 1 O py Vector 12 Occ=0.000000D+00 E= 3.653719D-01 Symmetry=e - MO Center= -4.2D-01, -1.6D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= 1.0D-03, 4.5D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.761126 5 H s 34 -1.377457 4 H s - 22 1.234755 2 C px 23 -0.803247 2 C py - 32 -0.383669 3 H s 18 0.318720 2 C px - 7 -0.287947 1 O px 19 -0.207338 2 C py - 8 0.187319 1 O py + 32 1.712030 3 H s 36 -1.468218 5 H s + 22 -1.360275 2 C px 23 -0.565222 2 C py + 18 -0.351120 2 C px 7 0.317219 1 O px + 34 -0.243813 4 H s Vector 13 Occ=0.000000D+00 E= 4.185069D-01 Symmetry=a1 - MO Center= 4.0D-17, -4.5D-17, 5.9D-01, r^2= 2.6D+00 + MO Center= 9.4D-17, 6.8D-17, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.856620 1 O s 24 1.786279 2 C pz @@ -2696,36 +2699,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193123 1 O pz Vector 14 Occ=0.000000D+00 E= 8.186786D-01 Symmetry=e - MO Center= -8.5D-02, 1.8D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.9D-02, 1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.643409 2 C py 19 -0.732344 2 C py - 33 0.498383 4 H s 34 0.326208 4 H s - 31 -0.289936 3 H s 22 -0.278174 2 C px - 8 -0.267419 1 O py 35 -0.208447 5 H s - 32 -0.189773 3 H s 4 -0.165811 1 O py + 23 1.569618 2 C py 19 -0.699461 2 C py + 22 -0.560778 2 C px 33 0.498943 4 H s + 34 0.326575 4 H s 35 -0.284695 5 H s + 8 -0.255411 1 O py 18 0.249897 2 C px + 31 -0.214248 3 H s 36 -0.186342 5 H s Vector 15 Occ=0.000000D+00 E= 8.186786D-01 Symmetry=e - MO Center= 8.5D-02, -1.8D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= 1.9D-02, -1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.643409 2 C px 18 -0.732344 2 C px - 35 0.455136 5 H s 31 -0.408088 3 H s - 36 0.297901 5 H s 23 0.278174 2 C py - 7 -0.267419 1 O px 32 -0.267107 3 H s - 3 -0.165811 1 O px + 22 1.569618 2 C px 18 -0.699461 2 C px + 23 0.560778 2 C py 31 -0.452434 3 H s + 35 0.411761 5 H s 32 -0.296133 3 H s + 36 0.269511 5 H s 7 -0.255411 1 O px + 19 -0.249897 2 C py 3 -0.158366 1 O px Vector 16 Occ=0.000000D+00 E= 9.199856D-01 Symmetry=a1 - MO Center= -1.0D-17, -1.5D-17, 6.5D-02, r^2= 1.3D+00 + MO Center= -7.4D-18, 5.7D-18, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010106 2 C pz 24 -0.971086 2 C pz 6 -0.538565 1 O s 17 -0.499606 2 C s 5 0.314353 1 O pz 2 0.253419 1 O s - 9 0.245698 1 O pz 21 0.173672 2 C s + 9 0.245698 1 O pz 21 0.173671 2 C s Vector 17 Occ=0.000000D+00 E= 1.142270D+00 Symmetry=a1 - MO Center= 2.8D-17, 3.1D-17, -6.3D-01, r^2= 2.4D+00 + MO Center= -1.2D-17, 5.4D-17, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.660662 1 O s 21 1.363572 2 C s @@ -2735,35 +2738,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.323086 3 H s 33 -0.323086 4 H s Vector 18 Occ=0.000000D+00 E= 1.147385D+00 Symmetry=e - MO Center= 2.6D-01, 2.0D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.6D-01, -2.9D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.496152 3 H s 23 -0.901827 2 C py - 34 -0.823684 4 H s 22 -0.802381 2 C px - 31 -0.793022 3 H s 36 -0.672468 5 H s - 19 0.639909 2 C py 18 0.569345 2 C px - 33 0.436587 4 H s 35 0.356436 5 H s + 34 1.390704 4 H s 36 -1.179115 5 H s + 23 0.965511 2 C py 33 -0.737131 4 H s + 22 -0.724497 2 C px 19 -0.685097 2 C py + 35 0.624979 5 H s 18 0.514081 2 C px + 32 -0.211590 3 H s 29 0.201698 2 C dyz Vector 19 Occ=0.000000D+00 E= 1.147385D+00 Symmetry=e - MO Center= -2.6D-01, -2.0D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.6D-01, 2.9D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.339358 5 H s 34 1.252053 4 H s - 22 -0.901827 2 C px 23 0.802381 2 C py - 35 0.709915 5 H s 33 -0.663640 4 H s - 18 0.639909 2 C px 19 -0.569345 2 C py - 27 -0.188395 2 C dxz 29 0.167620 2 C dyz + 32 1.483686 3 H s 22 -0.965511 2 C px + 36 -0.925085 5 H s 31 -0.786415 3 H s + 23 -0.724497 2 C py 18 0.685097 2 C px + 34 -0.558601 4 H s 19 0.514081 2 C py + 35 0.490333 5 H s 33 0.296081 4 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21087053 + x = 0.00000000 y = 0.00000000 z = -0.21087054 moments of inertia (a.u.) ------------------ - 64.479295191148 0.000000000000 0.000000000000 - 0.000000000000 64.479295191148 0.000000000000 - 0.000000000000 0.000000000000 10.963654584331 + 64.479295677269 0.000000000000 0.000000000000 + 0.000000000000 64.479295677269 0.000000000000 + 0.000000000000 0.000000000000 10.963654558822 Mulliken analysis of the total density -------------------------------------- @@ -2785,7 +2788,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 1.382869 0.000000 -0.435632 + 1 0 0 1 1.382869 0.000000 -0.435633 2 2 0 0 -11.507768 0.000000 5.439265 2 1 1 0 0.000000 0.000000 0.000000 @@ -2814,10 +2817,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 o 8.0000 0.00000000 0.00000000 -0.80729253 - 2 c 6.0000 0.00000000 0.00000000 0.53307527 + 2 c 6.0000 0.00000000 0.00000000 0.53307526 3 h 1.0000 0.71238762 0.71238762 1.00938964 - 4 h 1.0000 0.26075197 -0.97313958 1.00938964 - 5 h 1.0000 -0.97313958 0.26075197 1.00938964 + 4 h 1.0000 0.26075197 -0.97313959 1.00938964 + 5 h 1.0000 -0.97313959 0.26075197 1.00938964 Atomic Mass ----------- @@ -2827,13 +2830,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5213286826 + Effective nuclear repulsion energy (a.u.) 34.5213287421 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4378868239 + 0.0000000000 0.0000000000 -0.4378868648 Symmetry information -------------------- @@ -2875,10 +2878,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00000000 0.00000000 -1.52556168 1.720 - 2 0.00000000 0.00000000 1.00736619 2.000 - 3 1.34621740 1.34621740 1.90746983 1.300 - 4 0.49274977 -1.83896716 1.90746983 1.300 - 5 -1.83896716 0.49274977 1.90746983 1.300 + 2 0.00000000 0.00000000 1.00736618 2.000 + 3 1.34621740 1.34621740 1.90746984 1.300 + 4 0.49274977 -1.83896717 1.90746984 1.300 + 5 -1.83896717 0.49274977 1.90746984 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -2930,7 +2933,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 34.7s + Forming initial guess at 34.0s Loading old vectors from job with title : @@ -2953,7 +2956,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 34.7s + Starting SCF solution at 34.0s @@ -2972,7 +2975,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -2981,35 +2984,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793482239 1.60D-01 6.89D-02 30.3 - 2 -114.3834183412 6.64D-03 2.20D-03 30.3 - 3 -114.3834239504 1.54D-05 4.40D-06 30.3 + 1 -114.3793482239 1.60D-01 6.89D-02 30.0 + 2 -114.3834183416 6.64D-03 2.01D-03 30.0 + 3 -114.3834239509 1.54D-05 4.02D-06 30.0 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081394438 1.31D-01 5.19D-02 32.2 - 2 -114.5114127933 2.75D-02 1.33D-02 33.1 - 3 -114.5115494806 5.41D-03 2.61D-03 33.9 - 4 -114.5115545449 1.04D-03 4.79D-04 34.8 - 5 -114.5115547270 1.97D-04 9.19D-05 35.3 - 6 -114.5115547335 3.74D-05 1.79D-05 35.8 + 1 -114.5081394438 1.31D-01 5.19D-02 31.9 + 2 -114.5114127933 2.75D-02 1.33D-02 32.8 + 3 -114.5115494806 5.41D-03 2.61D-03 33.6 + 4 -114.5115545448 1.04D-03 4.79D-04 34.5 + 5 -114.5115547269 1.97D-04 9.19D-05 35.0 + 6 -114.5115547334 3.74D-05 1.79D-05 35.5 COSMO solvation results ----------------------- - gas phase energy = -114.3834239504 - sol phase energy = -114.5115547335 - (electrostatic) solvation energy = 0.1281307831 ( 80.40 kcal/mol) + gas phase energy = -114.3834239509 + sol phase energy = -114.5115547334 + (electrostatic) solvation energy = 0.1281307826 ( 80.40 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554733528 - One-electron energy = -234.985843197761 - Two-electron energy = 81.691393853271 - Nuclear repulsion energy = 34.521328682633 + Total SCF energy = -114.511554733447 + One-electron energy = -234.985843302223 + Two-electron energy = 81.691393894525 + Nuclear repulsion energy = 34.521328742104 Time for solution = 5.6s @@ -3057,20 +3060,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121950D+01 Symmetry=a1 - MO Center= -3.4D-21, -3.0D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 1.7D-21, -3.4D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.191884D+00 Symmetry=a1 - MO Center= 4.3D-19, -5.4D-20, -4.7D-01, r^2= 6.3D-01 + MO Center= 9.8D-19, -8.9D-19, -4.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433647 1 O s 2 0.422315 1 O s 1 -0.195623 1 O s 17 0.190643 2 C s Vector 4 Occ=2.000000D+00 E=-8.257846D-01 Symmetry=a1 - MO Center= 2.1D-17, -6.1D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= 6.9D-18, 2.6D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310471 2 C s 6 0.302907 1 O s @@ -3078,47 +3081,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169509 2 C pz 16 0.157668 2 C s Vector 5 Occ=2.000000D+00 E=-5.397318D-01 Symmetry=e - MO Center= 1.1D-01, -1.5D-01, 4.5D-01, r^2= 1.5D+00 + MO Center= 1.6D-01, -1.1D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.390711 2 C py 4 0.247634 1 O py - 33 -0.225789 4 H s 34 -0.216027 4 H s - 23 0.190477 2 C py 8 0.166732 1 O py + 19 0.390396 2 C py 4 0.247434 1 O py + 33 -0.215054 4 H s 34 -0.205756 4 H s + 23 0.190324 2 C py 31 0.176643 3 H s + 32 0.169005 3 H s 8 0.166597 1 O py Vector 6 Occ=2.000000D+00 E=-5.397318D-01 Symmetry=e - MO Center= -1.1D-01, 1.5D-01, 4.5D-01, r^2= 1.5D+00 + MO Center= -1.6D-01, 1.1D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.390711 2 C px 3 0.247634 1 O px - 35 -0.215767 5 H s 36 -0.206438 5 H s - 22 0.190477 2 C px 31 0.175311 3 H s - 32 0.167731 3 H s 7 0.166732 1 O px + 18 0.390396 2 C px 3 0.247434 1 O px + 35 -0.226146 5 H s 36 -0.216368 5 H s + 22 0.190324 2 C px 7 0.166597 1 O px Vector 7 Occ=2.000000D+00 E=-4.781320D-01 Symmetry=a1 - MO Center= -8.7D-18, 6.9D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 3.5D-18, 2.6D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469459 1 O pz 20 -0.361015 2 C pz 6 -0.350762 1 O s 9 0.341456 1 O pz Vector 8 Occ=2.000000D+00 E=-3.076004D-01 Symmetry=e - MO Center= 9.4D-02, -2.8D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 7.6D-02, -6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.527571 1 O py 8 0.491348 1 O py - 34 0.259563 4 H s 32 -0.255616 3 H s - 33 0.153121 4 H s 31 -0.150793 3 H s + 4 0.543692 1 O py 8 0.506362 1 O py + 34 0.283391 4 H s 32 -0.219998 3 H s + 33 0.167178 4 H s Vector 9 Occ=2.000000D+00 E=-3.076004D-01 Symmetry=e - MO Center= -9.4D-02, 2.8D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -7.6D-02, 6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.527571 1 O px 7 0.491348 1 O px - 36 0.297439 5 H s 35 0.175465 5 H s - 32 -0.152138 3 H s + 3 0.543692 1 O px 7 0.506362 1 O px + 36 0.290631 5 H s 32 -0.200216 3 H s + 35 0.171449 5 H s Vector 10 Occ=0.000000D+00 E= 2.778036D-01 Symmetry=a1 - MO Center= -5.6D-16, -5.8D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= 1.1D-16, 8.3D-17, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.430989 2 C s 32 -1.235497 3 H s @@ -3126,25 +3129,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854726 2 C pz 20 0.178476 2 C pz Vector 11 Occ=0.000000D+00 E= 3.654080D-01 Symmetry=e - MO Center= -4.5D-01, -1.8D-02, 9.5D-01, r^2= 3.0D+00 + MO Center= -3.0D-01, -3.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.831949 5 H s 22 1.349816 2 C px - 34 -1.156381 4 H s 32 -0.675568 3 H s - 23 -0.590185 2 C py 18 0.348315 2 C px - 7 -0.314556 1 O px 19 -0.152295 2 C py + 34 1.626495 4 H s 36 -1.581822 5 H s + 23 1.066524 2 C py 22 -1.016292 2 C px + 19 0.275213 2 C py 18 -0.262251 2 C px + 8 -0.248538 1 O py 7 0.236833 1 O px Vector 12 Occ=0.000000D+00 E= 3.654080D-01 Symmetry=e - MO Center= 4.5D-01, 1.8D-02, 9.5D-01, r^2= 3.0D+00 + MO Center= 3.0D-01, 3.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.725313 3 H s 34 -1.447715 4 H s - 23 -1.349816 2 C py 22 -0.590185 2 C px - 19 -0.348315 2 C py 8 0.314556 1 O py - 36 -0.277598 5 H s 18 -0.152295 2 C px + 32 1.852323 3 H s 22 -1.066524 2 C px + 23 -1.016292 2 C py 36 -0.964850 5 H s + 34 -0.887473 4 H s 18 -0.275213 2 C px + 19 -0.262251 2 C py 7 0.248538 1 O px + 8 0.236833 1 O py Vector 13 Occ=0.000000D+00 E= 4.184805D-01 Symmetry=a1 - MO Center= 4.2D-16, -3.1D-17, 5.9D-01, r^2= 2.6D+00 + MO Center= -1.9D-16, -1.3D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.855327 1 O s 24 1.785750 2 C pz @@ -3152,27 +3156,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193323 1 O pz Vector 14 Occ=0.000000D+00 E= 8.186028D-01 Symmetry=e - MO Center= 1.9D-01, 4.1D-03, 5.1D-01, r^2= 2.1D+00 + MO Center= 1.9D-01, 4.2D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.532905 2 C px 18 -0.682950 2 C px - 23 -0.653999 2 C py 35 0.495699 5 H s - 36 0.324296 5 H s 33 -0.308985 4 H s - 19 0.291374 2 C py 7 -0.249399 1 O px - 34 -0.202144 4 H s 31 -0.186714 3 H s + 22 1.462384 2 C px 23 -0.799340 2 C py + 18 -0.651531 2 C px 35 0.486536 5 H s + 19 0.356127 2 C py 33 -0.345679 4 H s + 36 0.318301 5 H s 7 -0.237925 1 O px + 34 -0.226150 4 H s Vector 15 Occ=0.000000D+00 E= 8.186028D-01 Symmetry=e - MO Center= -1.9D-01, -4.1D-03, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.9D-01, -4.2D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.532905 2 C py 19 -0.682950 2 C py - 22 0.653999 2 C px 31 -0.464585 3 H s - 33 0.393992 4 H s 32 -0.303940 3 H s - 18 -0.291374 2 C px 34 0.257756 4 H s - 8 -0.249399 1 O py 26 -0.159557 2 C dxy + 23 1.462384 2 C py 22 0.799340 2 C px + 19 -0.651531 2 C py 31 -0.480479 3 H s + 33 0.362225 4 H s 18 -0.356127 2 C px + 32 -0.314338 3 H s 8 -0.237925 1 O py + 34 0.236974 4 H s 26 -0.165015 2 C dxy Vector 16 Occ=0.000000D+00 E= 9.197331D-01 Symmetry=a1 - MO Center= 9.5D-18, -1.3D-17, 6.6D-02, r^2= 1.3D+00 + MO Center= 6.5D-18, 9.5D-18, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010010 2 C pz 24 -0.971852 2 C pz @@ -3181,7 +3185,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.244760 1 O pz 21 0.174260 2 C s Vector 17 Occ=0.000000D+00 E= 1.142325D+00 Symmetry=a1 - MO Center= 4.4D-17, -2.0D-16, -6.3D-01, r^2= 2.4D+00 + MO Center= -1.0D-16, -1.6D-16, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.661558 1 O s 21 1.366085 2 C s @@ -3191,35 +3195,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.322636 3 H s 33 -0.322636 4 H s Vector 18 Occ=0.000000D+00 E= 1.147554D+00 Symmetry=e - MO Center= -2.9D-01, 1.5D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.1D-02, 3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.490940 5 H s 22 1.192632 2 C px - 32 -0.879987 3 H s 18 -0.846174 2 C px - 35 -0.789979 5 H s 34 -0.610953 4 H s - 31 0.466263 3 H s 33 0.323715 4 H s - 27 0.249113 2 C dxz 23 -0.190012 2 C py + 32 1.375531 3 H s 36 -1.203719 5 H s + 22 -1.123009 2 C px 18 0.796777 2 C px + 31 -0.728829 3 H s 35 0.637794 5 H s + 23 -0.444212 2 C py 19 0.315169 2 C py + 27 -0.234571 2 C dxz 26 -0.224732 2 C dxy Vector 19 Occ=0.000000D+00 E= 1.147554D+00 Symmetry=e - MO Center= 2.9D-01, -1.5D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.1D-02, -3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.368855 4 H s 32 -1.213528 3 H s - 23 1.192632 2 C py 19 -0.846174 2 C py - 33 -0.725292 4 H s 31 0.642991 3 H s - 29 0.249113 2 C dyz 26 0.198264 2 C dxy - 22 0.190012 2 C px 14 -0.186628 1 O dyz + 34 1.489130 4 H s 23 1.123009 2 C py + 36 -0.893359 5 H s 19 -0.796777 2 C py + 33 -0.789020 4 H s 32 -0.595772 3 H s + 35 0.473348 5 H s 22 -0.444212 2 C px + 18 0.315169 2 C px 31 0.315671 3 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21102453 + x = 0.00000000 y = 0.00000000 z = -0.21102454 moments of inertia (a.u.) ------------------ - 64.501901428047 0.000000000000 0.000000000000 - 0.000000000000 64.501901428047 0.000000000000 - 0.000000000000 0.000000000000 10.958895226869 + 64.501901060363 0.000000000000 0.000000000000 + 0.000000000000 64.501901060363 0.000000000000 + 0.000000000000 0.000000000000 10.958895264537 Mulliken analysis of the total density -------------------------------------- @@ -3276,15 +3280,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 0.18 | + | CPU | 0.02 | 0.18 | ---------------------------------------- | WALL | 0.04 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.51155473 -2.5D-07 0.00022 0.00009 0.00028 0.00055 41.1 - +@ 3 -114.51155473 -2.5D-07 0.00022 0.00009 0.00028 0.00055 40.5 + ok ok @@ -3333,11 +3337,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52514897 1.720 - 2 0.00000000 0.00000000 1.00719324 2.000 - 3 1.34648951 1.34648951 1.90738991 1.300 - 4 0.49284937 -1.83933888 1.90738991 1.300 - 5 -1.83933888 0.49284937 1.90738991 1.300 + 1 0.00000000 0.00000000 -1.52514896 1.720 + 2 0.00000000 0.00000000 1.00719326 2.000 + 3 1.34648951 1.34648951 1.90738990 1.300 + 4 0.49284937 -1.83933887 1.90738990 1.300 + 5 -1.83933887 0.49284937 1.90738990 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -3389,7 +3393,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 41.2s + Forming initial guess at 40.5s Loading old vectors from job with title : @@ -3412,7 +3416,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 41.2s + Starting SCF solution at 40.5s @@ -3431,7 +3435,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -3440,35 +3444,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793437259 1.60D-01 6.84D-02 36.1 - 2 -114.3834364979 6.67D-03 2.01D-03 36.1 - 3 -114.3834421015 1.54D-05 4.06D-06 36.2 + 1 -114.3793437261 1.60D-01 6.84D-02 35.8 + 2 -114.3834364973 6.67D-03 2.49D-03 35.8 + 3 -114.3834421009 1.54D-05 5.02D-06 35.9 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081420632 1.31D-01 5.18D-02 38.1 - 2 -114.5114127879 2.75D-02 1.33D-02 39.1 - 3 -114.5115493795 5.41D-03 2.61D-03 39.9 - 4 -114.5115544409 1.04D-03 4.79D-04 40.6 - 5 -114.5115546230 1.97D-04 9.19D-05 41.2 - 6 -114.5115546295 3.74D-05 1.79D-05 41.7 + 1 -114.5081420631 1.31D-01 5.18D-02 37.8 + 2 -114.5114127878 2.75D-02 1.33D-02 38.7 + 3 -114.5115493795 5.41D-03 2.61D-03 39.5 + 4 -114.5115544409 1.04D-03 4.79D-04 40.3 + 5 -114.5115546229 1.97D-04 9.19D-05 40.9 + 6 -114.5115546294 3.74D-05 1.79D-05 41.4 COSMO solvation results ----------------------- - gas phase energy = -114.3834421015 - sol phase energy = -114.5115546295 - (electrostatic) solvation energy = 0.1281125280 ( 80.39 kcal/mol) + gas phase energy = -114.3834421009 + sol phase energy = -114.5115546294 + (electrostatic) solvation energy = 0.1281125285 ( 80.39 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554629503 - One-electron energy = -234.991118213144 - Two-electron energy = 81.693752556272 - Nuclear repulsion energy = 34.524334616176 + Total SCF energy = -114.511554629435 + One-electron energy = -234.991118273591 + Two-electron energy = 81.693752586665 + Nuclear repulsion energy = 34.524334620243 Time for solution = 5.6s @@ -3516,20 +3520,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121959D+01 Symmetry=a1 - MO Center= -3.4D-21, -1.7D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 6.8D-21, 6.4D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.192059D+00 Symmetry=a1 - MO Center= -1.1D-19, 9.8D-19, -4.6D-01, r^2= 6.3D-01 + MO Center= 5.4D-19, 8.1D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433537 1 O s 2 0.422308 1 O s 1 -0.195618 1 O s 17 0.190685 2 C s Vector 4 Occ=2.000000D+00 E=-8.256776D-01 Symmetry=a1 - MO Center= 3.5D-18, -8.7D-19, 6.0D-01, r^2= 1.4D+00 + MO Center= 2.8D-17, 1.8D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310533 2 C s 6 0.302957 1 O s @@ -3537,48 +3541,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169503 2 C pz 16 0.157656 2 C s Vector 5 Occ=2.000000D+00 E=-5.397465D-01 Symmetry=e - MO Center= 1.8D-01, 4.7D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= 1.5D-01, -1.1D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.340365 2 C py 31 0.221233 3 H s - 4 0.215924 1 O py 32 0.211686 3 H s - 18 0.194549 2 C px 23 0.165950 2 C py - 33 -0.162844 4 H s 34 -0.155817 4 H s + 19 0.390781 2 C py 4 0.247907 1 O py + 33 -0.216022 4 H s 34 -0.206699 4 H s + 23 0.190531 2 C py 31 0.174620 3 H s + 8 0.166918 1 O py 32 0.167084 3 H s Vector 6 Occ=2.000000D+00 E=-5.397465D-01 Symmetry=e - MO Center= -1.8D-01, -4.7D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= -1.5D-01, 1.1D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.340365 2 C px 35 -0.221747 5 H s - 3 0.215924 1 O px 36 -0.212177 5 H s - 19 -0.194549 2 C py 22 0.165950 2 C px - 33 0.161440 4 H s 34 0.154473 4 H s + 18 0.390781 2 C px 3 0.247907 1 O px + 35 -0.225537 5 H s 36 -0.215804 5 H s + 22 0.190531 2 C px 7 0.166918 1 O px Vector 7 Occ=2.000000D+00 E=-4.782380D-01 Symmetry=a1 - MO Center= 0.0D+00, -6.5D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 5.2D-18, 4.3D-19, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469497 1 O pz 20 -0.361014 2 C pz 6 -0.350761 1 O s 9 0.341448 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075908D-01 Symmetry=e - MO Center= -9.4D-02, 3.0D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 7.6D-02, -6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.529057 1 O px 7 0.492751 1 O px - 36 0.297551 5 H s 35 0.175519 5 H s - 32 -0.155299 3 H s + 4 0.543602 1 O py 8 0.506298 1 O py + 34 0.283563 4 H s 32 -0.220131 3 H s + 33 0.167268 4 H s Vector 9 Occ=2.000000D+00 E=-3.075908D-01 Symmetry=e - MO Center= 9.4D-02, -3.0D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -7.6D-02, 6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.529057 1 O py 8 0.492751 1 O py - 34 0.261453 4 H s 32 -0.253920 3 H s - 33 0.154226 4 H s + 3 0.543602 1 O px 7 0.506298 1 O px + 36 0.290808 5 H s 32 -0.200338 3 H s + 35 0.171542 5 H s Vector 10 Occ=0.000000D+00 E= 2.777699D-01 Symmetry=a1 - MO Center= 4.4D-16, 3.1D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= 4.4D-16, 4.4D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.429932 2 C s 32 -1.235123 3 H s @@ -3586,27 +3589,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854535 2 C pz 20 0.178559 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653741D-01 Symmetry=e - MO Center= -4.0D-01, -2.1D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= -1.4D-01, -4.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.728049 5 H s 34 -1.441561 4 H s - 22 1.190161 2 C px 23 -0.867958 2 C py - 18 0.307207 2 C px 32 -0.286487 3 H s - 7 -0.277540 1 O px 19 -0.224039 2 C py - 8 0.202403 1 O py + 34 1.773109 4 H s 36 -1.350480 5 H s + 23 1.251777 2 C py 22 -0.776459 2 C px + 32 -0.422629 3 H s 19 0.323111 2 C py + 8 -0.291908 1 O py 18 -0.200421 2 C px + 7 0.181066 1 O px Vector 12 Occ=0.000000D+00 E= 3.653741D-01 Symmetry=e - MO Center= 4.0D-01, 2.1D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= 1.4D-01, 4.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.829975 3 H s 23 -1.190161 2 C py - 34 -1.163093 4 H s 22 -0.867958 2 C px - 36 -0.666882 5 H s 19 -0.307207 2 C py - 8 0.277540 1 O py 18 -0.224039 2 C px - 7 0.202403 1 O px + 32 1.803405 3 H s 36 -1.267710 5 H s + 22 -1.251777 2 C px 23 -0.776459 2 C py + 34 -0.535695 4 H s 18 -0.323111 2 C px + 7 0.291908 1 O px 19 -0.200421 2 C py + 8 0.181066 1 O py Vector 13 Occ=0.000000D+00 E= 4.185053D-01 Symmetry=a1 - MO Center= 1.7D-16, -1.1D-16, 5.9D-01, r^2= 2.6D+00 + MO Center= -1.5D-16, -2.2D-17, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.856551 1 O s 24 1.786257 2 C pz @@ -3614,27 +3617,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193134 1 O pz Vector 14 Occ=0.000000D+00 E= 8.186742D-01 Symmetry=e - MO Center= 1.1D-01, 1.6D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= 1.8D-01, -6.3D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.298638 2 C py 22 -1.044819 2 C px - 19 -0.578701 2 C py 18 0.465594 2 C px - 33 0.457968 4 H s 35 -0.404063 5 H s - 34 0.299740 4 H s 36 -0.264459 5 H s - 8 -0.211315 1 O py 7 0.170013 1 O px + 22 1.623561 2 C px 18 -0.723494 2 C px + 35 0.500322 5 H s 23 -0.377037 2 C py + 36 0.327460 5 H s 7 -0.264186 1 O px + 31 -0.264732 3 H s 33 -0.235590 4 H s + 32 -0.173267 3 H s 19 0.168016 2 C py Vector 15 Occ=0.000000D+00 E= 8.186742D-01 Symmetry=e - MO Center= -1.1D-01, -1.6D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.8D-01, 6.3D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.298638 2 C px 23 1.044819 2 C py - 18 -0.578701 2 C px 31 -0.497694 3 H s - 19 -0.465594 2 C py 32 -0.325740 3 H s - 35 0.295530 5 H s 7 -0.211315 1 O px - 33 0.202164 4 H s 36 0.193424 5 H s + 23 1.623561 2 C py 19 -0.723494 2 C py + 33 0.441704 4 H s 31 -0.424879 3 H s + 22 0.377037 2 C px 34 0.289095 4 H s + 32 -0.278083 3 H s 8 -0.264186 1 O py + 18 -0.168016 2 C px 4 -0.163814 1 O py Vector 16 Occ=0.000000D+00 E= 9.199713D-01 Symmetry=a1 - MO Center= -7.4D-18, 1.4D-17, 6.5D-02, r^2= 1.3D+00 + MO Center= 2.1D-17, 7.6D-18, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010098 2 C pz 24 -0.971132 2 C pz @@ -3643,7 +3646,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.245644 1 O pz 21 0.173713 2 C s Vector 17 Occ=0.000000D+00 E= 1.142275D+00 Symmetry=a1 - MO Center= -3.5D-18, 1.7D-16, -6.3D-01, r^2= 2.4D+00 + MO Center= -2.0D-16, -1.7D-16, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.660738 1 O s 21 1.363697 2 C s @@ -3653,35 +3656,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.323047 3 H s 33 -0.323047 4 H s Vector 18 Occ=0.000000D+00 E= 1.147393D+00 Symmetry=e - MO Center= -6.5D-02, 3.2D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 2.1D-01, -2.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.320711 3 H s 36 -1.273875 5 H s - 22 -1.155674 2 C px 18 0.820025 2 C px - 31 -0.700016 3 H s 35 0.675192 5 H s - 23 -0.348716 2 C py 19 0.247437 2 C py - 27 -0.241424 2 C dxz 26 -0.215843 2 C dxy + 34 1.465760 4 H s 23 1.205527 2 C py + 32 -1.003575 3 H s 19 -0.855399 2 C py + 33 -0.776896 4 H s 31 0.531924 3 H s + 36 -0.462185 5 H s 29 0.251839 2 C dyz + 35 0.244972 5 H s 14 -0.188734 1 O dyz Vector 19 Occ=0.000000D+00 E= 1.147393D+00 Symmetry=e - MO Center= 6.5D-02, -3.2D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -2.1D-01, 2.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.497985 4 H s 23 1.155674 2 C py - 19 -0.820025 2 C py 33 -0.793976 4 H s - 36 -0.789553 5 H s 32 -0.708432 3 H s - 35 0.418486 5 H s 31 0.375490 3 H s - 22 -0.348716 2 C px 18 0.247437 2 C px + 36 1.425671 5 H s 22 1.205527 2 C px + 32 -1.113099 3 H s 18 -0.855399 2 C px + 35 -0.755648 5 H s 31 0.589975 3 H s + 34 -0.312572 4 H s 27 0.251839 2 C dxz + 12 -0.188734 1 O dxz 26 0.181913 2 C dxy center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21088641 + x = 0.00000000 y = 0.00000000 z = -0.21088640 moments of inertia (a.u.) ------------------ - 64.480682927472 0.000000000000 0.000000000000 - 0.000000000000 64.480682927472 0.000000000000 - 0.000000000000 0.000000000000 10.963325938287 + 64.480682979674 0.000000000000 0.000000000000 + 0.000000000000 64.480682979674 0.000000000000 + 0.000000000000 0.000000000000 10.963325917078 Mulliken analysis of the total density -------------------------------------- @@ -3703,7 +3706,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 1.382944 0.000000 -0.435863 + 1 0 0 1 1.382944 0.000000 -0.435862 2 2 0 0 -11.507721 0.000000 5.439102 2 1 1 0 0.000000 0.000000 0.000000 @@ -3734,8 +3737,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 o 8.0000 0.00000000 0.00000000 -0.80721530 2 c 6.0000 0.00000000 0.00000000 0.53304290 3 h 1.0000 0.71243854 0.71243854 1.00937468 - 4 h 1.0000 0.26077060 -0.97320914 1.00937468 - 5 h 1.0000 -0.97320914 0.26077060 1.00937468 + 4 h 1.0000 0.26077060 -0.97320915 1.00937468 + 5 h 1.0000 -0.97320915 0.26077060 1.00937468 Atomic Mass ----------- @@ -3745,13 +3748,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5223913741 + Effective nuclear repulsion energy (a.u.) 34.5223914311 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4371709984 + 0.0000000000 0.0000000000 -0.4371709735 Symmetry information -------------------- @@ -3793,8 +3796,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00000000 0.00000000 -1.52541573 1.720 - 2 0.00000000 0.00000000 1.00730503 2.000 - 3 1.34631362 1.34631362 1.90744157 1.300 + 2 0.00000000 0.00000000 1.00730502 2.000 + 3 1.34631363 1.34631363 1.90744157 1.300 4 0.49278499 -1.83909861 1.90744157 1.300 5 -1.83909861 0.49278499 1.90744157 1.300 number of segments per atom = 32 @@ -3848,7 +3851,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 47.4s + Forming initial guess at 46.7s Loading old vectors from job with title : @@ -3871,7 +3874,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 47.4s + Starting SCF solution at 46.7s @@ -3890,7 +3893,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -3899,37 +3902,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793508166 1.60D-01 6.88D-02 41.8 - 2 -114.3834247912 6.64D-03 2.44D-03 41.8 - 3 -114.3834303968 1.54D-05 4.90D-06 41.8 + 1 -114.3793508164 1.60D-01 6.88D-02 41.4 + 2 -114.3834247914 6.64D-03 2.20D-03 41.5 + 3 -114.3834303970 1.54D-05 4.42D-06 41.5 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081403989 1.31D-01 5.18D-02 43.8 - 2 -114.5114128201 2.75D-02 1.33D-02 44.7 - 3 -114.5115494736 5.41D-03 2.61D-03 45.5 - 4 -114.5115545368 1.04D-03 4.79D-04 46.3 - 5 -114.5115547189 1.97D-04 9.19D-05 46.9 + 1 -114.5081403989 1.31D-01 5.18D-02 43.5 + 2 -114.5114128198 2.75D-02 1.33D-02 44.5 + 3 -114.5115494736 5.41D-03 2.61D-03 45.4 + 4 -114.5115545367 1.04D-03 4.79D-04 46.2 + 5 -114.5115547189 1.97D-04 9.19D-05 46.8 6 -114.5115547254 3.74D-05 1.79D-05 47.3 COSMO solvation results ----------------------- - gas phase energy = -114.3834303968 + gas phase energy = -114.3834303970 sol phase energy = -114.5115547254 - (electrostatic) solvation energy = 0.1281243287 ( 80.40 kcal/mol) + (electrostatic) solvation energy = 0.1281243284 ( 80.40 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554725450 - One-electron energy = -234.987708281284 - Two-electron energy = 81.692227840032 - Nuclear repulsion energy = 34.522391374115 + Total SCF energy = -114.511554725381 + One-electron energy = -234.987708379410 + Two-electron energy = 81.692227904796 + Nuclear repulsion energy = 34.522391431051 - Time for solution = 5.5s + Time for solution = 5.9s @@ -3975,20 +3978,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121953D+01 Symmetry=a1 - MO Center= 1.7D-21, 3.8D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 1.7D-21, 4.2D-22, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.191945D+00 Symmetry=a1 - MO Center= -1.8D-18, -1.0D-18, -4.6D-01, r^2= 6.3D-01 + MO Center= -8.7D-19, 6.8D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433608 1 O s 2 0.422313 1 O s 1 -0.195621 1 O s 17 0.190658 2 C s Vector 4 Occ=2.000000D+00 E=-8.257468D-01 Symmetry=a1 - MO Center= -6.9D-18, 2.6D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= -2.8D-17, 5.2D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310493 2 C s 6 0.302924 1 O s @@ -3996,50 +3999,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169507 2 C pz 16 0.157664 2 C s Vector 5 Occ=2.000000D+00 E=-5.397370D-01 Symmetry=e - MO Center= -1.8D-01, -4.8D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= 1.6D-01, 1.0D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.339977 2 C px 35 -0.221669 5 H s - 3 0.215549 1 O px 36 -0.212091 5 H s - 19 -0.195314 2 C py 22 0.165750 2 C px - 33 0.161831 4 H s 34 0.154839 4 H s + 19 0.305615 2 C py 18 0.245624 2 C px + 31 0.228011 3 H s 32 0.218159 3 H s + 4 0.193763 1 O py 3 0.155728 1 O px Vector 6 Occ=2.000000D+00 E=-5.397370D-01 Symmetry=e - MO Center= 1.8D-01, 4.8D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= -1.6D-01, -1.0D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.339977 2 C py 31 0.221414 3 H s - 4 0.215549 1 O py 32 0.211847 3 H s - 18 0.195314 2 C px 23 0.165750 2 C py - 33 -0.162527 4 H s 34 -0.155505 4 H s + 18 0.305615 2 C px 19 -0.245624 2 C py + 35 -0.209870 5 H s 36 -0.200802 5 H s + 3 0.193763 1 O px 33 0.185056 4 H s + 34 0.177060 4 H s 4 -0.155728 1 O py Vector 7 Occ=2.000000D+00 E=-4.781695D-01 Symmetry=a1 - MO Center= -5.2D-18, -3.0D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= -1.7D-18, 3.0D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469472 1 O pz 20 -0.361015 2 C pz 6 -0.350761 1 O s 9 0.341453 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075970D-01 Symmetry=e - MO Center= -8.6D-02, -4.9D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -9.1D-02, 3.9D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.432356 1 O px 7 0.402676 1 O px - 4 -0.330590 1 O py 8 -0.307896 1 O py - 36 0.275074 5 H s 34 -0.235737 4 H s - 35 0.162268 5 H s + 3 0.534413 1 O px 7 0.497727 1 O px + 36 0.296774 5 H s 35 0.175069 5 H s + 32 -0.166733 3 H s Vector 9 Occ=2.000000D+00 E=-3.075970D-01 Symmetry=e - MO Center= 8.6D-02, 4.9D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 9.1D-02, -3.9D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.432356 1 O py 8 0.402676 1 O py - 3 0.330590 1 O px 7 0.307896 1 O px - 32 -0.294917 3 H s 34 0.181526 4 H s - 31 -0.173973 3 H s + 4 0.534413 1 O py 8 0.497727 1 O py + 34 0.267606 4 H s 32 -0.246422 3 H s + 33 0.157862 4 H s Vector 10 Occ=0.000000D+00 E= 2.777917D-01 Symmetry=a1 - MO Center= 7.8D-16, 8.3D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= 1.1D-16, 3.3D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.430615 2 C s 32 -1.235365 3 H s @@ -4047,27 +4047,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854658 2 C pz 20 0.178506 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653960D-01 Symmetry=e - MO Center= -1.0D-01, -4.4D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= 3.7D-01, -2.6D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.795904 4 H s 23 1.285718 2 C py - 36 -1.292012 5 H s 22 -0.719082 2 C px - 32 -0.503892 3 H s 19 0.331809 2 C py - 8 -0.299691 1 O py 18 -0.185576 2 C px - 7 0.167613 1 O px + 34 1.745310 4 H s 23 1.468399 2 C py + 32 -1.410850 3 H s 19 0.378954 2 C py + 8 -0.342272 1 O py 36 -0.334460 5 H s Vector 12 Occ=0.000000D+00 E= 3.653960D-01 Symmetry=e - MO Center= 1.0D-01, 4.4D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= -3.7D-01, 2.6D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.782809 3 H s 36 -1.327787 5 H s - 22 -1.285718 2 C px 23 -0.719082 2 C py - 34 -0.455021 4 H s 18 -0.331809 2 C px - 7 0.299691 1 O px 19 -0.185576 2 C py - 8 0.167613 1 O py + 36 1.822210 5 H s 22 1.468399 2 C px + 32 -1.200756 3 H s 34 -0.621454 4 H s + 18 0.378954 2 C px 7 -0.342272 1 O px Vector 13 Occ=0.000000D+00 E= 4.184893D-01 Symmetry=a1 - MO Center= -2.6D-16, 4.4D-18, 5.9D-01, r^2= 2.6D+00 + MO Center= -2.2D-17, -3.7D-17, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.855760 1 O s 24 1.785930 2 C pz @@ -4075,27 +4071,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193256 1 O pz Vector 14 Occ=0.000000D+00 E= 8.186280D-01 Symmetry=e - MO Center= 1.9D-01, 3.4D-02, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.7D-01, 1.0D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.477228 2 C px 23 -0.771699 2 C py - 18 -0.658194 2 C px 35 0.488643 5 H s - 19 0.343838 2 C py 33 -0.338776 4 H s - 36 0.319727 5 H s 7 -0.240353 1 O px - 34 -0.221667 4 H s + 23 1.654216 2 C py 19 -0.737052 2 C py + 33 0.464199 4 H s 31 -0.394548 3 H s + 34 0.303734 4 H s 8 -0.269149 1 O py + 32 -0.258160 3 H s 22 0.203208 2 C px + 4 -0.166934 1 O py Vector 15 Occ=0.000000D+00 E= 8.186280D-01 Symmetry=e - MO Center= -1.9D-01, -3.4D-02, 5.1D-01, r^2= 2.1D+00 + MO Center= 1.7D-01, -1.0D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.477228 2 C py 22 0.771699 2 C px - 19 -0.658194 2 C py 31 -0.477710 3 H s - 33 0.368643 4 H s 18 -0.343838 2 C px - 32 -0.312574 3 H s 8 -0.240353 1 O py - 34 0.241210 4 H s 26 -0.164091 2 C dxy + 22 1.654216 2 C px 18 -0.737052 2 C px + 35 0.495798 5 H s 36 0.324409 5 H s + 31 -0.308219 3 H s 7 -0.269149 1 O px + 23 -0.203208 2 C py 32 -0.201673 3 H s + 33 -0.187579 4 H s 3 -0.166934 1 O px Vector 16 Occ=0.000000D+00 E= 9.198173D-01 Symmetry=a1 - MO Center= 2.6D-18, -2.8D-18, 6.6D-02, r^2= 1.3D+00 + MO Center= 3.5D-18, 3.7D-17, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010041 2 C pz 24 -0.971597 2 C pz @@ -4104,34 +4100,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.245072 1 O pz 21 0.174067 2 C s Vector 17 Occ=0.000000D+00 E= 1.142308D+00 Symmetry=a1 - MO Center= 1.5D-16, 2.2D-16, -6.3D-01, r^2= 2.4D+00 + MO Center= -7.6D-17, -1.4D-16, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.661268 1 O s 21 1.365241 2 C s - 2 -0.910249 1 O s 24 0.629210 2 C pz + 2 -0.910249 1 O s 24 0.629209 2 C pz 9 -0.543805 1 O pz 5 0.514753 1 O pz 17 -0.453658 2 C s 15 -0.411953 1 O dzz 31 -0.322781 3 H s 33 -0.322781 4 H s Vector 18 Occ=0.000000D+00 E= 1.147497D+00 Symmetry=e - MO Center= -2.0D-01, -2.6D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -2.1D-01, -2.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.347347 4 H s 36 -1.242472 5 H s - 23 0.911468 2 C py 22 -0.791988 2 C px - 33 -0.713979 4 H s 35 0.658405 5 H s - 19 -0.646708 2 C py 18 0.561934 2 C px - 29 0.190393 2 C dyz 27 -0.165435 2 C dxz + 34 1.330760 4 H s 36 -1.262747 5 H s + 23 0.891684 2 C py 22 -0.814198 2 C px + 33 -0.705190 4 H s 35 0.669149 5 H s + 19 -0.632671 2 C py 18 0.577693 2 C px + 29 0.186260 2 C dyz 27 -0.170075 2 C dxz Vector 19 Occ=0.000000D+00 E= 1.147497D+00 Symmetry=e - MO Center= 2.0D-01, 2.6D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 2.1D-01, 2.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.495232 3 H s 22 -0.911468 2 C px - 36 -0.838441 5 H s 23 -0.791988 2 C py - 31 -0.792346 3 H s 34 -0.656792 4 H s - 18 0.646708 2 C px 19 0.561934 2 C py - 35 0.444302 5 H s 33 0.348044 4 H s + 32 1.497362 3 H s 22 -0.891684 2 C px + 23 -0.814198 2 C py 36 -0.807583 5 H s + 31 -0.793475 3 H s 34 -0.689779 4 H s + 18 0.632671 2 C px 19 0.577693 2 C py + 35 0.427950 5 H s 33 0.365525 4 H s center of mass @@ -4140,9 +4136,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 64.494397319864 0.000000000000 0.000000000000 - 0.000000000000 64.494397319864 0.000000000000 - 0.000000000000 0.000000000000 10.960461947195 + 64.494396980433 0.000000000000 0.000000000000 + 0.000000000000 64.494396980433 0.000000000000 + 0.000000000000 0.000000000000 10.960461989157 Mulliken analysis of the total density -------------------------------------- @@ -4199,15 +4195,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 0.19 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.04 | 0.19 | + | WALL | 0.04 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -114.51155473 8.1D-09 0.00014 0.00006 0.00007 0.00015 53.8 - +@ 4 -114.51155473 8.1D-09 0.00014 0.00006 0.00007 0.00015 53.5 + ok ok @@ -4256,11 +4252,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52514991 1.720 - 2 0.00000000 0.00000000 1.00719340 2.000 - 3 1.34648989 1.34648989 1.90739017 1.300 - 4 0.49284951 -1.83933939 1.90739017 1.300 - 5 -1.83933939 0.49284951 1.90739017 1.300 + 1 0.00000000 0.00000000 -1.52514987 1.720 + 2 0.00000000 0.00000000 1.00719333 2.000 + 3 1.34648991 1.34648991 1.90739018 1.300 + 4 0.49284951 -1.83933942 1.90739018 1.300 + 5 -1.83933942 0.49284951 1.90739018 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -4312,7 +4308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 53.8s + Forming initial guess at 53.5s Loading old vectors from job with title : @@ -4335,7 +4331,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 53.8s + Starting SCF solution at 53.5s @@ -4354,7 +4350,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -4363,35 +4359,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793482423 1.60D-01 6.85D-02 47.6 - 2 -114.3834364908 6.66D-03 2.24D-03 47.6 - 3 -114.3834420929 1.54D-05 4.52D-06 47.6 + 1 -114.3793482435 1.60D-01 6.85D-02 47.6 + 2 -114.3834364941 6.66D-03 2.78D-03 47.6 + 3 -114.3834420962 1.54D-05 5.60D-06 47.7 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081420599 1.31D-01 5.18D-02 49.6 - 2 -114.5114127874 2.75D-02 1.33D-02 50.5 - 3 -114.5115493796 5.41D-03 2.61D-03 51.4 - 4 -114.5115544410 1.04D-03 4.79D-04 52.2 - 5 -114.5115546230 1.97D-04 9.19D-05 52.7 - 6 -114.5115546296 3.74D-05 1.79D-05 53.2 + 1 -114.5081420603 1.31D-01 5.71D-02 49.5 + 2 -114.5114127874 2.75D-02 1.33D-02 50.4 + 3 -114.5115493794 5.41D-03 2.61D-03 51.3 + 4 -114.5115544409 1.04D-03 4.79D-04 52.1 + 5 -114.5115546229 1.97D-04 9.19D-05 52.6 + 6 -114.5115546295 3.74D-05 1.79D-05 53.1 COSMO solvation results ----------------------- - gas phase energy = -114.3834420929 - sol phase energy = -114.5115546296 - (electrostatic) solvation energy = 0.1281125367 ( 80.39 kcal/mol) + gas phase energy = -114.3834420962 + sol phase energy = -114.5115546295 + (electrostatic) solvation energy = 0.1281125333 ( 80.39 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554629561 - One-electron energy = -234.991093583578 - Two-electron energy = 81.693740593097 - Nuclear repulsion energy = 34.524321972205 + Total SCF energy = -114.511554629455 + One-electron energy = -234.991094569674 + Two-electron energy = 81.693741047572 + Nuclear repulsion energy = 34.524322563560 Time for solution = 5.6s @@ -4439,70 +4435,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121959D+01 Symmetry=a1 - MO Center= 8.5D-21, -8.9D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= -3.4D-21, -2.5D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.192058D+00 Symmetry=a1 - MO Center= 9.8D-19, 1.0D-18, -4.6D-01, r^2= 6.3D-01 + MO Center= 2.2D-19, 6.8D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433538 1 O s 2 0.422308 1 O s 1 -0.195618 1 O s 17 0.190685 2 C s Vector 4 Occ=2.000000D+00 E=-8.256776D-01 Symmetry=a1 - MO Center= -6.9D-18, -2.6D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= -6.9D-18, -1.9D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.310533 2 C s 6 0.302957 1 O s + 21 -0.310534 2 C s 6 0.302957 1 O s 17 -0.304299 2 C s 2 0.190622 1 O s 20 -0.169503 2 C pz 16 0.157656 2 C s Vector 5 Occ=2.000000D+00 E=-5.397464D-01 Symmetry=e - MO Center= 1.3D-01, 1.4D-01, 4.5D-01, r^2= 1.5D+00 + MO Center= -1.4D-01, -1.2D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.280943 2 C px 19 0.273439 2 C py - 31 0.229285 3 H s 32 0.219390 3 H s - 3 0.178227 1 O px 4 0.173466 1 O py + 18 0.286719 2 C px 19 -0.267376 2 C py + 35 -0.202464 5 H s 33 0.194464 4 H s + 36 -0.193726 5 H s 34 0.186071 4 H s + 3 0.181891 1 O px 4 -0.169620 1 O py Vector 6 Occ=2.000000D+00 E=-5.397464D-01 Symmetry=e - MO Center= -1.3D-01, -1.4D-01, 4.5D-01, r^2= 1.5D+00 + MO Center= 1.4D-01, 1.2D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.280943 2 C py 18 0.273439 2 C px - 33 0.200118 4 H s 35 -0.197015 5 H s - 34 0.191482 4 H s 36 -0.188512 5 H s - 4 -0.178227 1 O py 3 0.173466 1 O px + 19 0.286719 2 C py 18 0.267376 2 C px + 31 0.229166 3 H s 32 0.219276 3 H s + 4 0.181891 1 O py 3 0.169620 1 O px - Vector 7 Occ=2.000000D+00 E=-4.782378D-01 Symmetry=a1 - MO Center= 1.4D-17, 1.7D-17, -5.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-4.782379D-01 Symmetry=a1 + MO Center= -3.5D-18, 8.7D-19, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469497 1 O pz 20 -0.361014 2 C pz 6 -0.350760 1 O s 9 0.341448 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075908D-01 Symmetry=e - MO Center= 9.1D-02, 3.9D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -9.9D-02, 1.4D-03, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.451001 1 O py 8 0.420052 1 O py - 3 0.304559 1 O px 32 -0.292208 3 H s - 7 0.283659 1 O px 34 0.195152 4 H s - 31 -0.172368 3 H s + 3 0.504230 1 O px 7 0.469628 1 O px + 36 0.295365 5 H s 4 -0.204720 1 O py + 8 -0.190671 1 O py 34 -0.179531 4 H s + 35 0.174230 5 H s Vector 9 Occ=2.000000D+00 E=-3.075908D-01 Symmetry=e - MO Center= -9.1D-02, -3.9D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 9.9D-02, -1.4D-03, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.451001 1 O px 7 0.420052 1 O px - 4 -0.304559 1 O py 8 -0.283659 1 O py - 36 0.281377 5 H s 34 -0.224742 4 H s - 35 0.165979 5 H s + 4 0.504230 1 O py 8 0.469628 1 O py + 32 -0.274182 3 H s 34 0.237406 4 H s + 3 0.204720 1 O px 7 0.190671 1 O px + 31 -0.161734 3 H s Vector 10 Occ=0.000000D+00 E= 2.777698D-01 Symmetry=a1 - MO Center= -3.3D-16, 1.1D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= -1.1D-16, -5.6D-17, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.429930 2 C s 32 -1.235123 3 H s @@ -4510,53 +4506,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854535 2 C pz 20 0.178559 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653740D-01 Symmetry=e - MO Center= -4.5D-01, -2.8D-03, 9.5D-01, r^2= 3.0D+00 + MO Center= -3.9D-01, 2.2D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.835660 5 H s 22 1.359157 2 C px - 34 -1.132127 4 H s 32 -0.703534 3 H s - 23 -0.567913 2 C py 18 0.350829 2 C px - 7 -0.316948 1 O px + 36 1.838913 5 H s 22 1.458278 2 C px + 32 -1.111701 3 H s 34 -0.727212 4 H s + 18 0.376414 2 C px 7 -0.340063 1 O px + 23 -0.207981 2 C py Vector 12 Occ=0.000000D+00 E= 3.653740D-01 Symmetry=e - MO Center= 4.5D-01, 2.8D-03, 9.5D-01, r^2= 3.0D+00 + MO Center= 3.9D-01, -2.2D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.713453 3 H s 34 -1.466005 4 H s - 23 -1.359157 2 C py 22 -0.567913 2 C px - 19 -0.350829 2 C py 8 0.316948 1 O py - 36 -0.247448 5 H s + 34 1.703538 4 H s 32 -1.481553 3 H s + 23 1.458278 2 C py 19 0.376414 2 C py + 8 -0.340063 1 O py 36 -0.221985 5 H s + 22 0.207981 2 C px Vector 13 Occ=0.000000D+00 E= 4.185052D-01 Symmetry=a1 - MO Center= -1.4D-16, -2.9D-16, 5.9D-01, r^2= 2.6D+00 + MO Center= -2.0D-16, -1.0D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.856548 1 O s 24 1.786256 2 C pz + 6 1.856549 1 O s 24 1.786256 2 C pz 21 -1.603216 2 C s 9 0.994335 1 O pz 5 0.193135 1 O pz - Vector 14 Occ=0.000000D+00 E= 8.186742D-01 Symmetry=e - MO Center= -1.8D-01, -6.7D-02, 5.1D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 8.186743D-01 Symmetry=e + MO Center= 5.9D-02, 1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.405427 2 C py 22 0.896036 2 C px - 19 -0.626289 2 C py 31 -0.488776 3 H s - 18 -0.399293 2 C px 33 0.338077 4 H s - 32 -0.319903 3 H s 8 -0.228691 1 O py - 34 0.221270 4 H s 26 -0.167943 2 C dxy + 23 1.424598 2 C py 22 -0.865231 2 C px + 19 -0.634832 2 C py 33 0.480551 4 H s + 18 0.385566 2 C px 35 -0.361754 5 H s + 34 0.314519 4 H s 36 -0.236767 5 H s + 8 -0.231811 1 O py - Vector 15 Occ=0.000000D+00 E= 8.186742D-01 Symmetry=e - MO Center= 1.8D-01, 6.7D-02, 5.1D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 8.186743D-01 Symmetry=e + MO Center= -5.9D-02, -1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.405427 2 C px 23 -0.896036 2 C py - 18 -0.626289 2 C px 35 0.477384 5 H s - 19 0.399293 2 C py 33 -0.369201 4 H s - 36 0.312446 5 H s 34 -0.241641 4 H s - 7 -0.228691 1 O px + 22 1.424598 2 C px 23 0.865231 2 C py + 18 -0.634832 2 C px 31 -0.486305 3 H s + 19 -0.385566 2 C py 35 0.346033 5 H s + 32 -0.318286 3 H s 7 -0.231811 1 O px + 36 0.226478 5 H s 26 -0.167094 2 C dxy - Vector 16 Occ=0.000000D+00 E= 9.199708D-01 Symmetry=a1 - MO Center= 1.8D-17, 2.8D-17, 6.5D-02, r^2= 1.3D+00 + Vector 16 Occ=0.000000D+00 E= 9.199709D-01 Symmetry=a1 + MO Center= -4.3D-19, -1.1D-17, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010098 2 C pz 24 -0.971133 2 C pz @@ -4565,7 +4561,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.245642 1 O pz 21 0.173715 2 C s Vector 17 Occ=0.000000D+00 E= 1.142275D+00 Symmetry=a1 - MO Center= -1.7D-17, -1.5D-16, -6.3D-01, r^2= 2.4D+00 + MO Center= -1.6D-16, 3.8D-17, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.660740 1 O s 21 1.363695 2 C s @@ -4575,24 +4571,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.323048 3 H s 33 -0.323048 4 H s Vector 18 Occ=0.000000D+00 E= 1.147393D+00 Symmetry=e - MO Center= -3.3D-01, -3.1D-02, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.9D-02, -3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.475003 5 H s 22 1.092199 2 C px - 34 -0.967477 4 H s 35 -0.781795 5 H s - 18 -0.774986 2 C px 23 -0.514089 2 C py - 33 0.512792 4 H s 32 -0.507526 3 H s - 19 0.364779 2 C py 31 0.269004 3 H s + 34 1.479788 4 H s 23 1.101783 2 C py + 36 -0.945525 5 H s 19 -0.781786 2 C py + 33 -0.784332 4 H s 32 -0.534264 3 H s + 35 0.501156 5 H s 22 -0.493215 2 C px + 18 0.349968 2 C px 31 0.283176 3 H s Vector 19 Occ=0.000000D+00 E= 1.147393D+00 Symmetry=e - MO Center= 3.3D-01, 3.1D-02, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.9D-02, 3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.410167 3 H s 34 -1.144613 4 H s - 23 -1.092199 2 C py 19 0.774986 2 C py - 31 -0.747430 3 H s 33 0.606679 4 H s - 22 -0.514089 2 C px 18 0.364779 2 C px - 36 -0.265553 5 H s 26 -0.230463 2 C dxy + 32 1.400255 3 H s 36 -1.162813 5 H s + 22 -1.101783 2 C px 18 0.781786 2 C px + 31 -0.742177 3 H s 35 0.616326 5 H s + 23 -0.493215 2 C py 19 0.349968 2 C py + 34 -0.237442 4 H s 27 -0.230166 2 C dxz center of mass @@ -4601,9 +4597,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 64.480733394419 0.000000000000 0.000000000000 - 0.000000000000 64.480733394419 0.000000000000 - 0.000000000000 0.000000000000 10.963332119421 + 64.480730019598 0.000000000000 0.000000000000 + 0.000000000000 64.480730019598 0.000000000000 + 0.000000000000 0.000000000000 10.963332399257 Mulliken analysis of the total density -------------------------------------- @@ -4625,14 +4621,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 1.382946 0.000000 -0.435868 + 1 0 0 1 1.382945 0.000000 -0.435868 2 2 0 0 -11.507721 0.000000 5.439105 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -11.507721 0.000000 5.439105 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.368852 0.000000 35.609701 + 2 0 0 2 -14.368853 0.000000 35.609699 Parallel integral file used 4 records with 0 large values @@ -4653,11 +4649,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 -0.80707463 - 2 c 6.0000 0.00000000 0.00000000 0.53298383 - 3 h 1.0000 0.71253182 0.71253182 1.00934748 - 4 h 1.0000 0.26080475 -0.97333656 1.00934748 - 5 h 1.0000 -0.97333656 0.26080475 1.00934748 + 1 o 8.0000 0.00000000 0.00000000 -0.80707461 + 2 c 6.0000 0.00000000 0.00000000 0.53298380 + 3 h 1.0000 0.71253182 0.71253182 1.00934749 + 4 h 1.0000 0.26080475 -0.97333657 1.00934749 + 5 h 1.0000 -0.97333657 0.26080475 1.00934749 Atomic Mass ----------- @@ -4667,13 +4663,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5243219722 + Effective nuclear repulsion energy (a.u.) 34.5243225636 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4358683507 + 0.0000000000 0.0000000000 -0.4358683878 Symmetry information -------------------- @@ -4714,11 +4710,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52514991 1.720 - 2 0.00000000 0.00000000 1.00719340 2.000 - 3 1.34648989 1.34648989 1.90739017 1.300 - 4 0.49284951 -1.83933939 1.90739017 1.300 - 5 -1.83933939 0.49284951 1.90739017 1.300 + 1 0.00000000 0.00000000 -1.52514987 1.720 + 2 0.00000000 0.00000000 1.00719333 2.000 + 3 1.34648991 1.34648991 1.90739018 1.300 + 4 0.49284951 -1.83933942 1.90739018 1.300 + 5 -1.83933942 0.49284951 1.90739018 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -4772,7 +4768,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -114.511554629561 + Total SCF energy = -114.511554629455 NWChem Gradients Module ----------------------- @@ -4804,8 +4800,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.51155463 9.6D-08 0.00000 0.00000 0.00014 0.00027 60.3 - ok ok +@ 5 -114.51155463 9.6D-08 0.00000 0.00000 0.00014 0.00027 59.9 + ok ok ok ok @@ -4835,8 +4831,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.51155463 9.6D-08 0.00000 0.00000 0.00014 0.00027 60.3 - ok ok +@ 5 -114.51155463 9.6D-08 0.00000 0.00000 0.00014 0.00027 59.9 + ok ok ok ok @@ -4867,11 +4863,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 -0.80707463 - 2 c 6.0000 0.00000000 0.00000000 0.53298383 - 3 h 1.0000 0.71253182 0.71253182 1.00934748 - 4 h 1.0000 0.26080475 -0.97333656 1.00934748 - 5 h 1.0000 -0.97333656 0.26080475 1.00934748 + 1 o 8.0000 0.00000000 0.00000000 -0.80707461 + 2 c 6.0000 0.00000000 0.00000000 0.53298380 + 3 h 1.0000 0.71253182 0.71253182 1.00934749 + 4 h 1.0000 0.26080475 -0.97333657 1.00934749 + 5 h 1.0000 -0.97333657 0.26080475 1.00934749 Atomic Mass ----------- @@ -4881,13 +4877,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5243219722 + Effective nuclear repulsion energy (a.u.) 34.5243225636 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4358683507 + 0.0000000000 0.0000000000 -0.4358683878 Symmetry information -------------------- @@ -4921,9 +4917,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 Bend 1 2 3 115.30182 1.98384 6 Bend 1 2 4 115.30182 1.98384 7 Bend 1 2 5 115.30182 1.98384 - 8 Bend 3 2 4 103.06234 -2.30304 - 9 Bend 3 2 5 103.06234 -2.30304 - 10 Bend 4 2 5 103.06234 -2.30304 + 8 Bend 3 2 4 103.06234 -2.30305 + 9 Bend 3 2 5 103.06234 -2.30305 + 10 Bend 4 2 5 103.06234 -2.30305 ============================================================================== internuclear distances @@ -4958,7 +4954,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 53.4s wall: 59.2s + Task times cpu: 53.3s wall: 58.9s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4969,10 +4965,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6481 6481 6.60e+04 1.37e+04 3.58e+04 0 0 3128 +calls: 6485 6485 6.48e+04 1.37e+04 3.56e+04 0 0 2987 number of processes/call 1.32e+00 1.43e+00 1.13e+00 0.00e+00 0.00e+00 -bytes total: 5.02e+07 2.64e+07 1.97e+07 0.00e+00 0.00e+00 2.50e+04 -bytes remote: 1.14e+07 2.47e+06 5.62e+06 0.00e+00 0.00e+00 0.00e+00 +bytes total: 5.02e+07 2.65e+07 1.95e+07 0.00e+00 0.00e+00 2.39e+04 +bytes remote: 1.14e+07 2.47e+06 5.55e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 87136 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -5028,4 +5024,4 @@ MA usage statistics: G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z.Zhang. - Total times cpu: 53.4s wall: 60.3s + Total times cpu: 53.3s wall: 59.9s