diff --git a/QA/tests/broh_sodft/broh_sodft.out b/QA/tests/broh_sodft/broh_sodft.out index b0f3742b79..0522757c96 100644 --- a/QA/tests/broh_sodft/broh_sodft.out +++ b/QA/tests/broh_sodft/broh_sodft.out @@ -1,4 +1,3 @@ -All connections between all procs tested: SUCCESS argument 1 = broh_sodft.nw @@ -172,20 +171,20 @@ task sodft Job information --------------- - hostname = arcen + hostname = orion program = ../../../bin/LINUX64/nwchem - date = Tue Apr 15 15:31:10 2014 + date = Wed Apr 23 12:08:43 2014 - compiled = Tue_Apr_15_15:08:34_2014 - source = /home/d3y133/nwchem-dev/nwchem-dev-2014-02-17 + compiled = Tue_Apr_22_14:35:59_2014 + source = /home/niri/nwchem/nwchem-tddft-grad-merge nwchem branch = Development - nwchem revision = 25471 - ga revision = 10475 + nwchem revision = 25498 + ga revision = 10472 input = broh_sodft.nw prefix = hobr-sodft-dat. data base = ./hobr-sodft-dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -193,10 +192,10 @@ task sodft Memory information ------------------ - heap = 75366396 doubles = 575.0 Mbytes - stack = 75366401 doubles = 575.0 Mbytes + heap = 75366394 doubles = 575.0 Mbytes + stack = 75366399 doubles = 575.0 Mbytes global = 150732800 doubles = 1150.0 Mbytes (distinct from heap & stack) - total = 301465597 doubles = 2300.0 Mbytes + total = 301465593 doubles = 2300.0 Mbytes verify = yes hardfail = no @@ -239,7 +238,7 @@ task sodft Br 79.916500 - Effective nuclear repulsion energy (a.u.) 1 0 94.0656643917 + Effective nuclear repulsion energy (a.u.) 94.0656643917 Nuclear Dipole moment (a.u.) ---------------------------- @@ -294,6 +293,9 @@ task sodft + library name resolved from: environment + library file name is: + Basis "ao basis" -> "" (cartesian) ----- H (Hydrogen) @@ -363,6 +365,9 @@ task sodft Br user specified 10 36 3s3p4d + library name resolved from: environment + library file name is: + ECP "ecp basis" -> "" (cartesian) ----- O (Oxygen) Replaces 2 electrons @@ -402,6 +407,9 @@ task sodft 3 U-p 1.00 15.224200 13.396482 3 U-p 0.00 14.209300 5.337790 + library name resolved from: environment + library file name is: + SO Potential "so potential" -> "" ----- Br (Bromine) @@ -535,52 +543,55 @@ task sodft Integral file = ./hobr-sodft-dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 42 Max. records in file = 26365 + Max. records in memory = 12 Max. records in file = 371 No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.740D+04 #integrals = 4.487D+05 #direct = 0.0% #cached =100.0% +File balance: exchanges= 4 moved= 1 time= 0.0 + + Grid_pts file = ./hobr-sodft-dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 96 Max. recs in file = 140609 + Max. records in memory = 25 Max. recs in file = 1986 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 71.43 71427908 - Stack Space remaining (MW): 75.37 75365796 + Heap Space remaining (MW): 74.27 74266506 + Stack Space remaining (MW): 75.37 75365788 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -172.4715973320 -2.09D+02 5.73D-03 2.51D-01 1.8 + d= 0,ls=0.0,diis 1 -172.4715968146 -2.09D+02 5.73D-03 2.51D-01 0.7 5.73D-03 2.51D-01 - d= 0,ls=0.0,diis 2 -172.4960627498 -2.45D-02 2.71D-03 7.42D-02 3.3 + d= 0,ls=0.0,diis 2 -172.4960622892 -2.45D-02 2.71D-03 7.42D-02 1.2 2.71D-03 7.42D-02 - d= 0,ls=0.0,diis 3 -172.5007986589 -4.74D-03 1.70D-03 2.23D-02 4.9 + d= 0,ls=0.0,diis 3 -172.5007986575 -4.74D-03 1.70D-03 2.23D-02 1.7 1.70D-03 2.23D-02 - d= 0,ls=0.0,diis 4 -172.5086827868 -7.88D-03 4.28D-04 2.33D-03 6.5 + d= 0,ls=0.0,diis 4 -172.5086827864 -7.88D-03 4.28D-04 2.33D-03 2.2 4.28D-04 2.33D-03 - d= 0,ls=0.0,diis 5 -172.5095629865 -8.80D-04 3.89D-05 4.86D-06 8.2 + d= 0,ls=0.0,diis 5 -172.5095629854 -8.80D-04 3.89D-05 4.86D-06 2.7 3.89D-05 4.86D-06 Resetting Diis - d= 0,ls=0.0,diis 6 -172.5095647456 -1.76D-06 1.10D-05 4.02D-07 9.8 + d= 0,ls=0.0,diis 6 -172.5095647446 -1.76D-06 1.10D-05 4.02D-07 3.2 1.10D-05 4.02D-07 - d= 0,ls=0.0,diis 7 -172.5095649782 -2.33D-07 1.88D-06 3.17D-09 11.4 + d= 0,ls=0.0,diis 7 -172.5095649772 -2.33D-07 1.88D-06 3.17D-09 3.7 1.88D-06 3.17D-09 - d= 0,ls=0.0,diis 8 -172.5095649777 5.34D-10 9.28D-07 5.62D-09 13.0 + d= 0,ls=0.0,diis 8 -172.5095649767 5.34D-10 9.28D-07 5.62D-09 4.2 9.28D-07 5.62D-09 - Total DFT energy = -172.509564977663 - One electron energy = -371.493387517145 - Coulomb energy = 181.158280037274 - Exchange-Corr. energy = -19.137714151508 + Total DFT energy = -172.509564976699 + One electron energy = -371.493387502535 + Coulomb energy = 181.158280020559 + Exchange-Corr. energy = -19.137714148439 Nuclear repulsion energy = 36.963256653715 - Numeric. integr. density = 23.999999948259 + Numeric. integr. density = 23.999999948530 - Total iterative time = 12.9s + Total iterative time = 4.0s @@ -588,7 +599,7 @@ task sodft ------------------------------------------ Vector 2 Occ=1.000000D+00 E=-2.869133D+00 - MO Center= 3.6D-01, 2.0D-12, 1.1D-01, r^2= 1.1D-01 + MO Center= 3.6D-01, -3.1D-11, 1.1D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.799100 3 Br dxz 53 0.591906 3 Br dxz @@ -597,7 +608,7 @@ task sodft 56 0.171818 3 Br dzz Vector 3 Occ=1.000000D+00 E=-2.868619D+00 - MO Center= 3.6D-01, 1.5D-11, 1.1D-01, r^2= 1.1D-01 + MO Center= 3.6D-01, -7.0D-11, 1.1D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.893971 3 Br dxy 52 0.662158 3 Br dxy @@ -605,7 +616,7 @@ task sodft 55 0.176419 3 Br dyz Vector 4 Occ=1.000000D+00 E=-2.854697D+00 - MO Center= 3.6D-01, -3.5D-12, 1.1D-01, r^2= 1.1D-01 + MO Center= 3.6D-01, 1.2D-11, 1.1D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.466269 3 Br dyy 50 -0.430038 3 Br dzz @@ -614,7 +625,7 @@ task sodft 47 0.225689 3 Br dxz 53 0.166374 3 Br dxz Vector 5 Occ=1.000000D+00 E=-2.854696D+00 - MO Center= 3.6D-01, 3.1D-11, 1.1D-01, r^2= 1.1D-01 + MO Center= 3.6D-01, -1.2D-10, 1.1D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.895195 3 Br dyz 55 0.660189 3 Br dyz @@ -622,7 +633,7 @@ task sodft 52 -0.175817 3 Br dxy Vector 6 Occ=1.000000D+00 E=-1.072028D+00 - MO Center= -1.1D+00, -3.7D-10, -4.4D-01, r^2= 6.8D-01 + MO Center= -1.1D+00, -1.7D-10, -4.4D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437443 2 O s 7 0.265880 2 O s @@ -630,14 +641,14 @@ task sodft 21 -0.157481 3 Br s Vector 7 Occ=1.000000D+00 E=-8.002633D-01 - MO Center= 2.6D-02, -1.5D-10, -3.5D-02, r^2= 1.5D+00 + MO Center= 2.6D-02, -1.6D-10, -3.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.756033 3 Br s 23 0.522087 3 Br s 21 -0.475321 3 Br s 6 -0.181389 2 O s Vector 8 Occ=1.000000D+00 E=-5.215118D-01 - MO Center= -8.8D-01, -5.4D-11, -3.2D-01, r^2= 1.6D+00 + MO Center= -8.8D-01, -6.9D-11, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.329251 2 O pz 27 -0.260636 3 Br px @@ -646,7 +657,7 @@ task sodft 14 0.182584 2 O pz Vector 9 Occ=1.000000D+00 E=-4.152894D-01 - MO Center= -9.0D-01, -3.5D-10, -8.2D-02, r^2= 1.8D+00 + MO Center= -9.0D-01, -1.1D-10, -8.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.312883 2 O px 18 0.281834 2 O px @@ -655,7 +666,7 @@ task sodft 8 -0.186493 2 O s 12 0.176137 2 O px Vector 10 Occ=1.000000D+00 E=-3.914978D-01 - MO Center= -8.3D-01, 2.6D-10, -1.8D-01, r^2= 1.6D+00 + MO Center= -8.3D-01, 4.7D-10, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.366628 2 O py 19 0.340443 2 O py @@ -663,7 +674,7 @@ task sodft 13 0.215264 2 O py Vector 11 Occ=1.000000D+00 E=-2.996353D-01 - MO Center= 1.4D-01, -5.2D-11, 6.2D-02, r^2= 1.8D+00 + MO Center= 1.4D-01, 8.6D-11, 6.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.520359 3 Br pz 32 0.499359 3 Br pz @@ -671,7 +682,7 @@ task sodft 8 -0.154296 2 O s Vector 12 Occ=1.000000D+00 E=-2.737775D-01 - MO Center= -2.1D-01, 3.0D-10, -2.7D-02, r^2= 2.0D+00 + MO Center= -2.1D-01, 4.4D-10, -2.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.490259 3 Br py 31 0.475440 3 Br py @@ -679,7 +690,7 @@ task sodft 13 -0.176561 2 O py Vector 13 Occ=0.000000D+00 E=-9.392117D-02 - MO Center= -2.1D-01, -1.2D-10, -1.2D-01, r^2= 2.6D+00 + MO Center= -2.1D-01, -2.7D-11, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.771751 3 Br px 8 0.673551 2 O s @@ -689,7 +700,7 @@ task sodft 32 0.169504 3 Br pz 6 0.163517 2 O s Vector 14 Occ=0.000000D+00 E= 4.825083D-02 - MO Center= -1.3D+00, -1.7D-10, -1.5D+00, r^2= 2.3D+00 + MO Center= -1.3D+00, 6.3D-11, -1.5D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.580313 1 H s 8 -0.826632 2 O s @@ -699,7 +710,7 @@ task sodft 23 -0.165880 3 Br s Vector 15 Occ=0.000000D+00 E= 4.141770D-01 - MO Center= 5.8D-01, 2.1D-10, 2.2D-01, r^2= 3.4D+00 + MO Center= 5.8D-01, 2.0D-10, 2.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.452769 2 O s 30 1.422951 3 Br px @@ -709,7 +720,7 @@ task sodft 18 0.397062 2 O px 20 -0.318794 2 O pz Vector 16 Occ=0.000000D+00 E= 4.605456D-01 - MO Center= -7.3D-01, -1.9D-09, -2.6D-01, r^2= 3.4D+00 + MO Center= -7.3D-01, -3.5D-10, -2.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -2.057963 2 O s 7 1.877079 2 O s @@ -719,7 +730,7 @@ task sodft 22 0.311506 3 Br s 6 -0.163663 2 O s Vector 17 Occ=0.000000D+00 E= 4.816744D-01 - MO Center= -7.9D-01, -1.3D-08, -6.7D-01, r^2= 3.4D+00 + MO Center= -7.9D-01, -1.5D-08, -6.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.396160 1 H s 4 -0.840094 1 H s @@ -729,13 +740,13 @@ task sodft 18 0.310952 2 O px 7 -0.243353 2 O s Vector 18 Occ=0.000000D+00 E= 4.821907D-01 - MO Center= 3.7D-01, 1.1D-08, 1.1D-01, r^2= 2.7D+00 + MO Center= 3.7D-01, 1.2D-08, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.280382 3 Br py 31 -1.258818 3 Br py Vector 19 Occ=0.000000D+00 E= 5.131458D-01 - MO Center= -2.9D-01, 3.2D-09, -3.7D-01, r^2= 3.0D+00 + MO Center= -2.9D-01, 2.3D-09, -3.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.729168 3 Br s 8 -1.636258 2 O s @@ -745,7 +756,7 @@ task sodft 30 0.345997 3 Br px 18 0.273978 2 O px Vector 20 Occ=0.000000D+00 E= 5.702427D-01 - MO Center= -4.4D-01, -2.4D-09, 2.3D-01, r^2= 3.1D+00 + MO Center= -4.4D-01, -4.5D-10, 2.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 3.094556 2 O s 22 2.536384 3 Br s @@ -755,7 +766,7 @@ task sodft 29 0.377457 3 Br pz 18 0.265589 2 O px Vector 21 Occ=0.000000D+00 E= 6.765192D-01 - MO Center= -1.3D+00, 1.8D-09, -3.0D-01, r^2= 1.9D+00 + MO Center= -1.3D+00, 1.3D-09, -3.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.224101 2 O py 16 -0.804103 2 O py @@ -763,7 +774,7 @@ task sodft 28 0.171307 3 Br py Vector 22 Occ=0.000000D+00 E= 7.537797D-01 - MO Center= -1.2D+00, 5.8D-10, -4.8D-01, r^2= 2.0D+00 + MO Center= -1.2D+00, -9.0D-12, -4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.071049 2 O s 20 -1.727290 2 O pz @@ -777,7 +788,7 @@ task sodft ----------------------------------------- Vector 2 Occ=1.000000D+00 E=-2.869133D+00 - MO Center= 3.6D-01, 2.0D-12, 1.1D-01, r^2= 1.1D-01 + MO Center= 3.6D-01, -3.1D-11, 1.1D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.799100 3 Br dxz 53 0.591906 3 Br dxz @@ -786,7 +797,7 @@ task sodft 56 0.171818 3 Br dzz Vector 3 Occ=1.000000D+00 E=-2.868619D+00 - MO Center= 3.6D-01, 1.5D-11, 1.1D-01, r^2= 1.1D-01 + MO Center= 3.6D-01, -7.0D-11, 1.1D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.893971 3 Br dxy 52 0.662158 3 Br dxy @@ -794,7 +805,7 @@ task sodft 55 0.176419 3 Br dyz Vector 4 Occ=1.000000D+00 E=-2.854697D+00 - MO Center= 3.6D-01, -3.5D-12, 1.1D-01, r^2= 1.1D-01 + MO Center= 3.6D-01, 1.2D-11, 1.1D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.466269 3 Br dyy 50 -0.430038 3 Br dzz @@ -803,7 +814,7 @@ task sodft 47 0.225689 3 Br dxz 53 0.166374 3 Br dxz Vector 5 Occ=1.000000D+00 E=-2.854696D+00 - MO Center= 3.6D-01, 3.1D-11, 1.1D-01, r^2= 1.1D-01 + MO Center= 3.6D-01, -1.2D-10, 1.1D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.895195 3 Br dyz 55 0.660189 3 Br dyz @@ -811,7 +822,7 @@ task sodft 52 -0.175817 3 Br dxy Vector 6 Occ=1.000000D+00 E=-1.072028D+00 - MO Center= -1.1D+00, -3.7D-10, -4.4D-01, r^2= 6.8D-01 + MO Center= -1.1D+00, -1.7D-10, -4.4D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437443 2 O s 7 0.265880 2 O s @@ -819,14 +830,14 @@ task sodft 21 -0.157481 3 Br s Vector 7 Occ=1.000000D+00 E=-8.002633D-01 - MO Center= 2.6D-02, -1.5D-10, -3.5D-02, r^2= 1.5D+00 + MO Center= 2.6D-02, -1.6D-10, -3.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.756033 3 Br s 23 0.522087 3 Br s 21 -0.475321 3 Br s 6 -0.181389 2 O s Vector 8 Occ=1.000000D+00 E=-5.215118D-01 - MO Center= -8.8D-01, -5.4D-11, -3.2D-01, r^2= 1.6D+00 + MO Center= -8.8D-01, -6.9D-11, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.329251 2 O pz 27 -0.260636 3 Br px @@ -835,7 +846,7 @@ task sodft 14 0.182584 2 O pz Vector 9 Occ=1.000000D+00 E=-4.152894D-01 - MO Center= -9.0D-01, -3.5D-10, -8.2D-02, r^2= 1.8D+00 + MO Center= -9.0D-01, -1.1D-10, -8.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.312883 2 O px 18 0.281834 2 O px @@ -844,7 +855,7 @@ task sodft 8 -0.186493 2 O s 12 0.176137 2 O px Vector 10 Occ=1.000000D+00 E=-3.914978D-01 - MO Center= -8.3D-01, 2.6D-10, -1.8D-01, r^2= 1.6D+00 + MO Center= -8.3D-01, 4.7D-10, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.366628 2 O py 19 0.340443 2 O py @@ -852,7 +863,7 @@ task sodft 13 0.215264 2 O py Vector 11 Occ=1.000000D+00 E=-2.996353D-01 - MO Center= 1.4D-01, -5.2D-11, 6.2D-02, r^2= 1.8D+00 + MO Center= 1.4D-01, 8.6D-11, 6.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.520359 3 Br pz 32 0.499359 3 Br pz @@ -860,7 +871,7 @@ task sodft 8 -0.154296 2 O s Vector 12 Occ=1.000000D+00 E=-2.737775D-01 - MO Center= -2.1D-01, 3.0D-10, -2.7D-02, r^2= 2.0D+00 + MO Center= -2.1D-01, 4.4D-10, -2.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.490259 3 Br py 31 0.475440 3 Br py @@ -868,7 +879,7 @@ task sodft 13 -0.176561 2 O py Vector 13 Occ=0.000000D+00 E=-9.392117D-02 - MO Center= -2.1D-01, -1.2D-10, -1.2D-01, r^2= 2.6D+00 + MO Center= -2.1D-01, -2.7D-11, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.771751 3 Br px 8 0.673551 2 O s @@ -878,7 +889,7 @@ task sodft 32 0.169504 3 Br pz 6 0.163517 2 O s Vector 14 Occ=0.000000D+00 E= 4.825083D-02 - MO Center= -1.3D+00, -1.7D-10, -1.5D+00, r^2= 2.3D+00 + MO Center= -1.3D+00, 6.3D-11, -1.5D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.580313 1 H s 8 -0.826632 2 O s @@ -888,7 +899,7 @@ task sodft 23 -0.165880 3 Br s Vector 15 Occ=0.000000D+00 E= 4.141770D-01 - MO Center= 5.8D-01, 2.1D-10, 2.2D-01, r^2= 3.4D+00 + MO Center= 5.8D-01, 2.0D-10, 2.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.452769 2 O s 30 1.422951 3 Br px @@ -898,7 +909,7 @@ task sodft 18 0.397062 2 O px 20 -0.318794 2 O pz Vector 16 Occ=0.000000D+00 E= 4.605456D-01 - MO Center= -7.3D-01, -1.9D-09, -2.6D-01, r^2= 3.4D+00 + MO Center= -7.3D-01, -3.5D-10, -2.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -2.057963 2 O s 7 1.877079 2 O s @@ -908,7 +919,7 @@ task sodft 22 0.311506 3 Br s 6 -0.163663 2 O s Vector 17 Occ=0.000000D+00 E= 4.816744D-01 - MO Center= -7.9D-01, -1.3D-08, -6.7D-01, r^2= 3.4D+00 + MO Center= -7.9D-01, -1.5D-08, -6.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.396160 1 H s 4 -0.840094 1 H s @@ -918,13 +929,13 @@ task sodft 18 0.310952 2 O px 7 -0.243353 2 O s Vector 18 Occ=0.000000D+00 E= 4.821907D-01 - MO Center= 3.7D-01, 1.1D-08, 1.1D-01, r^2= 2.7D+00 + MO Center= 3.7D-01, 1.2D-08, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.280382 3 Br py 31 -1.258818 3 Br py Vector 19 Occ=0.000000D+00 E= 5.131458D-01 - MO Center= -2.9D-01, 3.2D-09, -3.7D-01, r^2= 3.0D+00 + MO Center= -2.9D-01, 2.3D-09, -3.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.729168 3 Br s 8 -1.636258 2 O s @@ -934,7 +945,7 @@ task sodft 30 0.345997 3 Br px 18 0.273978 2 O px Vector 20 Occ=0.000000D+00 E= 5.702427D-01 - MO Center= -4.4D-01, -2.4D-09, 2.3D-01, r^2= 3.1D+00 + MO Center= -4.4D-01, -4.5D-10, 2.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 3.094556 2 O s 22 2.536384 3 Br s @@ -944,7 +955,7 @@ task sodft 29 0.377457 3 Br pz 18 0.265589 2 O px Vector 21 Occ=0.000000D+00 E= 6.765192D-01 - MO Center= -1.3D+00, 1.8D-09, -3.0D-01, r^2= 1.9D+00 + MO Center= -1.3D+00, 1.3D-09, -3.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.224101 2 O py 16 -0.804103 2 O py @@ -952,7 +963,7 @@ task sodft 28 0.171307 3 Br py Vector 22 Occ=0.000000D+00 E= 7.537797D-01 - MO Center= -1.2D+00, 5.8D-10, -4.8D-01, r^2= 2.0D+00 + MO Center= -1.2D+00, -9.0D-12, -4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.071049 2 O s 20 -1.727290 2 O pz @@ -1030,10 +1041,10 @@ task sodft 2 0 0 2 -14.720817 -11.694058 -11.694058 8.667299 - Parallel integral file used 11 records with 0 large values + Parallel integral file used 12 records with 0 large values - Task times cpu: 13.0s wall: 13.1s + Task times cpu: 4.3s wall: 5.7s NWChem Input Module @@ -1136,304 +1147,305 @@ task sodft - Time prior to 1st pass: 13.1 + Time prior to 1st pass: 4.4 Integral file = ./hobr-sodft-dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 42 Max. records in file = 26360 + Max. records in memory = 12 Max. records in file = 369 No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.740D+04 #integrals = 4.489D+05 #direct = 0.0% #cached =100.0% +File balance: exchanges= 1 moved= 1 time= 0.0 + + Grid_pts file = ./hobr-sodft-dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 96 Max. recs in file = 140578 + Max. records in memory = 25 Max. recs in file = 1976 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 71.43 71427996 - Stack Space remaining (MW): 75.34 75339508 + Heap Space remaining (MW): 74.27 74266594 + Stack Space remaining (MW): 75.34 75339500 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.5,diis 1 -172.5095649812 -2.09D+02 1.60D-06 2.90D-04 15.0 + d= 0,ls=0.5,diis 1 -172.5095649802 -2.09D+02 1.60D-06 2.90D-04 5.0 1.60D-06 2.90D-04 - d= 0,ls=0.0,diis 2 -172.5097250111 -1.60D-04 6.98D-06 5.44D-05 16.7 - 6.98D-06 5.44D-05 - d= 0,ls=0.0,diis 3 -172.5098035150 -7.85D-05 3.47D-06 1.67D-06 18.5 - 3.47D-06 1.67D-06 - d= 0,ls=0.0,diis 4 -172.5098087795 -5.26D-06 3.97D-06 2.54D-07 20.2 - 3.97D-06 2.54D-07 - d= 0,ls=0.0,diis 5 -172.5098094482 -6.69D-07 3.78D-06 1.84D-07 22.0 - 3.78D-06 1.84D-07 - d= 0,ls=0.0,diis 6 -172.5098095156 -6.74D-08 1.17D-06 4.26D-08 23.7 - 1.17D-06 4.26D-08 - d= 0,ls=0.0,diis 7 -172.5098095384 -2.28D-08 3.89D-08 1.42D-10 25.5 - 3.89D-08 1.42D-10 - d= 0,ls=0.0,diis 8 -172.5098095387 -2.51D-10 1.77D-08 6.94D-12 27.2 - 1.77D-08 6.94D-12 + d= 0,ls=0.0,diis 2 -172.5097306818 -1.66D-04 8.93D-06 6.58D-05 5.6 + 8.93D-06 6.58D-05 + d= 0,ls=0.0,diis 3 -172.5098416416 -1.11D-04 6.72D-06 2.33D-06 6.3 + 6.72D-06 2.33D-06 + d= 0,ls=0.0,diis 4 -172.5098495654 -7.92D-06 6.57D-06 2.12D-07 6.8 + 6.57D-06 2.12D-07 + d= 0,ls=0.0,diis 5 -172.5098498403 -2.75D-07 4.50D-06 5.15D-07 7.4 + 4.50D-06 5.15D-07 + d= 0,ls=0.0,diis 6 -172.5098499706 -1.30D-07 1.75D-07 1.54D-09 8.0 + 1.75D-07 1.54D-09 + d= 0,ls=0.0,diis 7 -172.5098499744 -3.79D-09 9.75D-08 1.51D-10 8.6 + 9.75D-08 1.51D-10 - Total DFT energy = -172.509809538691 - One electron energy = -371.494687390795 - Coulomb energy = 181.159370261893 - Exchange-Corr. energy = -19.137749063504 + Total DFT energy = -172.509849974488 + One electron energy = -371.494960999375 + Coulomb energy = 181.159649993955 + Exchange-Corr. energy = -19.137795622782 Nuclear repulsion energy = 36.963256653715 - Numeric. integr. density = 23.999999948276 + Numeric. integr. density = 23.999999948586 - Total iterative time = 15.8s + Total iterative time = 4.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 11 Occ=1.000000D+00 E=-1.071953D+00 - MO Center= -5.5D-04, -5.6D-08, -2.1D-04, r^2= 1.0D-03 + Vector 11 Occ=1.000000D+00 E=-1.071916D+00 + MO Center= 6.3D-08, -7.7D-12, 1.1D-07, r^2= 8.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -0.437304 0.000000 2 O s 63 -0.265786 0.000000 2 O s - 78 -0.265489 0.000000 3 Br s 64 -0.196071 0.000000 2 O s - 77 0.157471 0.000000 3 Br s + 62 -0.437414 0.000000 2 O s 63 -0.265850 0.000000 2 O s + 78 -0.265590 0.000000 3 Br s 64 -0.196127 0.000000 2 O s + 77 0.157533 0.000000 3 Br s - Vector 12 Occ=1.000000D+00 E=-1.071953D+00 - MO Center= -9.9D-01, -1.0D-04, -3.8D-01, r^2= 7.5D-01 + Vector 12 Occ=1.000000D+00 E=-1.071916D+00 + MO Center= -1.1D+00, -6.9D-05, -4.1D-01, r^2= 7.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 -0.409867 -0.152458 2 O s 7 -0.249111 -0.092661 2 O s - 22 -0.248832 -0.092558 3 Br s 8 -0.183770 -0.068357 2 O s - 21 0.147591 0.054899 3 Br s + 6 -0.426200 -0.098412 2 O s 7 -0.259034 -0.059812 2 O s + 22 -0.258781 -0.059754 3 Br s 8 -0.191099 -0.044126 2 O s + 21 0.153494 0.035443 3 Br s - Vector 13 Occ=1.000000D+00 E=-8.002487D-01 - MO Center= 1.5D-06, -7.8D-10, -2.7D-06, r^2= 1.2D-04 + Vector 13 Occ=1.000000D+00 E=-8.002440D-01 + MO Center= 1.1D-05, 5.0D-09, -1.5D-05, r^2= 5.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -0.755987 0.000000 3 Br s 79 -0.522103 0.000000 3 Br s - 77 0.475299 0.000000 3 Br s 62 0.181407 0.000000 2 O s + 78 0.755873 0.000000 3 Br s 79 0.522044 0.000000 3 Br s + 77 -0.475230 0.000000 3 Br s 62 -0.181395 0.000000 2 O s - Vector 14 Occ=1.000000D+00 E=-8.002487D-01 - MO Center= 2.6D-02, -1.0D-05, -3.5D-02, r^2= 1.5D+00 + Vector 14 Occ=1.000000D+00 E=-8.002440D-01 + MO Center= 2.6D-02, 1.4D-05, -3.5D-02, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 22 0.754494 0.047482 3 Br s 23 0.521072 0.032792 3 Br s - 21 -0.474361 -0.029852 3 Br s 6 -0.181049 -0.011394 2 O s + 22 -0.752988 0.065973 3 Br s 23 -0.520051 0.045565 3 Br s + 21 0.473417 -0.041479 3 Br s 6 0.180703 -0.015832 2 O s - Vector 15 Occ=1.000000D+00 E=-5.214808D-01 - MO Center= -8.4D-05, 8.8D-07, -1.5D-05, r^2= 3.8D-04 + Vector 15 Occ=1.000000D+00 E=-5.214601D-01 + MO Center= -1.0D-04, -3.8D-07, -1.5D-05, r^2= 5.3D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 0.328927 0.000033 2 O pz 83 -0.260681 0.000011 3 Br px - 59 -0.242115 -0.000014 1 H s 79 -0.228960 -0.000001 3 Br s - 64 0.189694 0.000036 2 O s 76 0.189485 0.000027 2 O pz - 70 0.182402 0.000019 2 O pz + 73 -0.329078 0.000020 2 O pz 83 0.260883 0.000007 3 Br px + 59 0.242233 -0.000010 1 H s 79 0.229050 0.000000 3 Br s + 64 -0.189767 0.000020 2 O s 76 -0.189571 0.000014 2 O pz + 70 -0.182485 0.000011 2 O pz - Vector 16 Occ=1.000000D+00 E=-5.214808D-01 - MO Center= -1.1D-01, 5.2D-04, -3.8D-02, r^2= 2.9D-01 + Vector 16 Occ=1.000000D+00 E=-5.214601D-01 + MO Center= -5.6D-01, -7.7D-04, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.114285 0.308435 2 O pz 27 -0.090538 -0.244454 3 Br px - 3 -0.084112 -0.227035 1 H s 23 -0.079531 -0.214704 3 Br s - 8 0.065925 0.177870 2 O s 20 0.065843 0.177677 2 O pz - 14 0.063376 0.171038 2 O pz + 17 0.262643 -0.198270 2 O pz 27 -0.208202 0.157201 3 Br px + 3 -0.193327 0.145950 1 H s 23 -0.182800 0.138014 3 Br s + 8 0.151461 -0.114328 2 O s 20 0.151301 -0.114214 2 O pz + 14 0.145644 -0.109947 2 O pz - Vector 17 Occ=1.000000D+00 E=-4.153506D-01 - MO Center= -2.0D-03, -1.9D-05, 3.4D-07, r^2= 7.6D-03 + Vector 17 Occ=1.000000D+00 E=-4.153357D-01 + MO Center= -1.7D-03, 3.9D-07, -2.7D-04, r^2= 4.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 71 -0.311342 0.000225 2 O px 74 -0.280368 0.000195 2 O px - 83 0.247545 -0.000342 3 Br px 85 0.232980 0.000181 3 Br pz - 62 0.198073 -0.000232 2 O s 88 0.188953 0.000029 3 Br pz - 64 0.186194 -0.000277 2 O s 68 -0.175281 0.000129 2 O px + 71 -0.311844 0.000010 2 O px 74 -0.280827 0.000008 2 O px + 83 0.247658 -0.000014 3 Br px 85 0.234267 0.000006 3 Br pz + 62 0.198237 -0.000010 2 O s 88 0.189736 0.000000 3 Br pz + 64 0.186249 -0.000013 2 O s 68 -0.175560 0.000006 2 O px - Vector 18 Occ=1.000000D+00 E=-4.153506D-01 - MO Center= -6.7D-01, -3.7D-03, -6.2D-02, r^2= 1.5D+00 + Vector 18 Occ=1.000000D+00 E=-4.153357D-01 + MO Center= -8.7D-01, 1.4D-03, -8.0D-02, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.269989 -0.155047 2 O px 18 0.243126 -0.139629 2 O px - 27 -0.214747 0.123135 3 Br px 29 -0.201862 0.116326 3 Br pz - 6 -0.171809 0.098562 2 O s 32 -0.163773 0.094241 3 Br pz - 8 -0.161535 0.092600 2 O s 12 0.152002 -0.087288 2 O px + 15 0.307718 0.050561 2 O px 18 0.277111 0.045532 2 O px + 27 -0.244380 -0.040161 3 Br px 29 -0.231169 -0.037970 3 Br pz + 6 -0.195613 -0.032145 2 O s 32 -0.187226 -0.030757 3 Br pz + 8 -0.183783 -0.030204 2 O s 12 0.173237 0.028465 2 O px - Vector 19 Occ=1.000000D+00 E=-3.914221D-01 - MO Center= -1.3D-03, -1.2D-04, -2.5D-04, r^2= 3.5D-03 + Vector 19 Occ=1.000000D+00 E=-3.913977D-01 + MO Center= -1.3D-03, 2.9D-06, -2.3D-04, r^2= 3.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 72 0.003315 -0.360937 2 O py 75 0.003078 -0.335189 2 O py - 84 0.002888 -0.314652 3 Br py 87 0.002474 -0.269448 3 Br py - 69 0.001946 -0.211925 2 O py + 72 0.000069 0.365290 2 O py 75 0.000064 0.339237 2 O py + 84 0.000060 0.318565 3 Br py 87 0.000052 0.272815 3 Br py + 69 0.000041 0.214480 2 O py - Vector 20 Occ=1.000000D+00 E=-3.914221D-01 - MO Center= -5.9D-03, -6.5D-04, -1.0D-03, r^2= 1.7D-02 + Vector 20 Occ=1.000000D+00 E=-3.913977D-01 + MO Center= -1.7D-03, 8.7D-06, -1.3D-04, r^2= 5.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.025085 0.360080 2 O py 19 -0.023295 0.334392 2 O py - 28 -0.021869 0.313904 3 Br py 31 -0.018727 0.268808 3 Br py - 13 -0.014728 0.211421 2 O py + 16 -0.000362 -0.365290 2 O py 19 -0.000336 -0.339237 2 O py + 28 -0.000316 -0.318565 3 Br py 31 -0.000270 -0.272814 3 Br py + 13 -0.000213 -0.214480 2 O py - Vector 21 Occ=1.000000D+00 E=-2.998392D-01 - MO Center= -6.0D-04, 5.2D-08, -2.2D-04, r^2= 4.7D-03 + Vector 21 Occ=1.000000D+00 E=-2.998682D-01 + MO Center= 9.4D-02, -1.6D-03, 4.2D-02, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.517574 -0.002121 3 Br pz 88 -0.496000 -0.001984 3 Br pz - 83 0.187060 0.000690 3 Br px 86 0.154558 0.000661 3 Br px - 64 0.153689 0.000607 2 O s + 29 -0.421229 -0.271445 3 Br pz 32 -0.404040 -0.260489 3 Br pz + 27 0.153594 0.099335 3 Br px 30 0.126359 0.081552 3 Br px - Vector 22 Occ=1.000000D+00 E=-2.998392D-01 - MO Center= 1.4D-01, -3.6D-04, 6.1D-02, r^2= 1.8D+00 + Vector 22 Occ=1.000000D+00 E=-2.998682D-01 + MO Center= 4.4D-03, 2.6D-05, 1.8D-03, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.513883 0.061733 3 Br pz 32 0.492458 0.059208 3 Br pz - 27 -0.185716 -0.022387 3 Br px 30 -0.153459 -0.018407 3 Br px - 8 -0.152590 -0.018354 2 O s + 85 0.501079 0.005947 3 Br pz 88 0.480699 0.005603 3 Br pz + 83 -0.182908 -0.001871 3 Br px 86 -0.150381 -0.001680 3 Br px - Vector 23 Occ=1.000000D+00 E=-2.735685D-01 - MO Center= 1.7D-03, -1.2D-04, 7.1D-04, r^2= 1.6D-02 + Vector 23 Occ=1.000000D+00 E=-2.735548D-01 + MO Center= 8.6D-04, -2.2D-04, 5.5D-04, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 0.009386 -0.487516 3 Br py 87 0.009119 -0.473681 3 Br py - 75 -0.005956 0.309419 2 O py 72 -0.005651 0.293574 2 O py - 69 -0.003378 0.175483 2 O py + 84 -0.016851 0.455492 3 Br py 87 -0.016373 0.442588 3 Br py + 75 0.010698 -0.289182 2 O py 72 0.010150 -0.274363 2 O py + 28 0.022682 -0.172045 3 Br py 31 0.022039 -0.167169 3 Br py + 69 0.006067 -0.164000 2 O py - Vector 24 Occ=1.000000D+00 E=-2.735685D-01 - MO Center= -7.5D-04, -6.9D-05, -2.2D-04, r^2= 5.7D-03 + Vector 24 Occ=1.000000D+00 E=-2.735548D-01 + MO Center= -8.6D-05, 3.8D-07, -6.5D-05, r^2= 9.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.018399 -0.487259 3 Br py 31 0.017877 -0.473431 3 Br py - 19 -0.011678 0.309256 2 O py 16 -0.011080 0.293420 2 O py - 13 -0.006623 0.175390 2 O py + 28 -0.014526 0.455572 3 Br py 31 -0.014114 0.442665 3 Br py + 19 0.009223 -0.289233 2 O py 16 0.008750 -0.274412 2 O py + 84 0.010792 0.173198 3 Br py 87 0.010486 0.168289 3 Br py + 13 0.005230 -0.164029 2 O py - Vector 25 Occ=0.000000D+00 E=-9.386531D-02 - MO Center= 1.8D-05, 5.3D-09, -4.9D-06, r^2= 2.7D-04 + Vector 25 Occ=0.000000D+00 E=-9.383002D-02 + MO Center= -2.2D-02, 5.8D-04, -1.3D-02, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 86 -0.771791 -0.000001 3 Br px 64 -0.673612 0.000000 2 O s - 74 -0.511245 0.000000 2 O px 83 -0.417994 0.000000 3 Br px - 79 0.388212 0.000000 3 Br s 60 0.320678 0.000000 1 H s - 71 -0.300146 0.000000 2 O px 68 -0.178613 0.000000 2 O px - 88 -0.169476 0.000005 3 Br pz 62 -0.163486 0.000000 2 O s + 30 -0.253121 -0.729133 3 Br px 8 -0.220940 -0.636415 2 O s + 18 -0.167670 -0.482954 2 O px 27 -0.137049 -0.394772 3 Br px + 23 0.127321 0.366736 3 Br s 4 0.105184 0.302978 1 H s + 15 -0.098428 -0.283508 2 O px 12 -0.058574 -0.168715 2 O px + 32 -0.055641 -0.160134 3 Br pz 6 -0.053612 -0.154434 2 O s - Vector 26 Occ=0.000000D+00 E=-9.386531D-02 - MO Center= -2.0D-01, 2.7D-04, -1.2D-01, r^2= 2.5D+00 + Vector 26 Occ=0.000000D+00 E=-9.383002D-02 + MO Center= 7.8D-05, 4.6D-09, 2.1D-05, r^2= 5.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 30 0.763401 0.113492 3 Br px 8 0.666289 0.099056 2 O s - 18 0.505687 0.075180 2 O px 27 0.413450 0.061467 3 Br px - 23 -0.383991 -0.057087 3 Br s 4 -0.317192 -0.047157 1 H s - 15 0.296883 0.044137 2 O px 12 0.176671 0.026266 2 O px - 32 0.167633 0.024926 3 Br pz 6 0.161709 0.024041 2 O s + 86 0.771819 -0.000006 3 Br px 64 0.673675 0.000001 2 O s + 74 0.511231 0.000006 2 O px 83 0.417884 -0.000001 3 Br px + 79 -0.388209 -0.000004 3 Br s 60 -0.320717 -0.000002 1 H s + 71 0.300108 0.000005 2 O px 68 0.178594 0.000003 2 O px + 88 0.169525 0.000046 3 Br pz 62 0.163475 -0.000001 2 O s - Vector 27 Occ=0.000000D+00 E= 4.828816D-02 - MO Center= -2.2D-04, -9.2D-08, -2.6D-04, r^2= 1.1D-03 + Vector 27 Occ=0.000000D+00 E= 4.830519D-02 + MO Center= 4.5D-06, 8.5D-10, 2.3D-08, r^2= 3.2D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 1.580137 0.000033 1 H s 64 -0.826559 -0.000026 2 O s - 76 0.558889 0.000008 2 O pz 86 0.293147 -0.000018 3 Br px - 73 0.233646 0.000003 2 O pz 78 -0.217640 -0.000001 3 Br s - 74 0.191335 -0.000002 2 O px 59 0.177315 0.000006 1 H s - 79 -0.165835 0.000001 3 Br s + 60 1.580395 -0.000004 1 H s 64 -0.826677 0.000003 2 O s + 76 0.558986 -0.000001 2 O pz 86 0.293247 0.000002 3 Br px + 73 0.233673 0.000000 2 O pz 78 -0.217695 0.000000 3 Br s + 74 0.191386 0.000000 2 O px 59 0.177308 -0.000001 1 H s + 79 -0.165865 0.000000 3 Br s - Vector 28 Occ=0.000000D+00 E= 4.828816D-02 - MO Center= -8.5D-01, -2.9D-04, -9.5D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 4.830519D-02 + MO Center= -1.1D+00, 2.3D-04, -1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 1.265359 0.946414 1 H s 8 -0.661906 -0.495056 2 O s - 20 0.447551 0.334746 2 O pz 30 0.234735 0.175598 3 Br px - 17 0.187101 0.139942 2 O pz 22 -0.174282 -0.130356 3 Br s - 18 0.153216 0.114604 2 O px 3 0.141993 0.106200 1 H s - 23 -0.132796 -0.099329 3 Br s + 4 -1.428928 0.675139 1 H s 8 0.747448 -0.353152 2 O s + 20 -0.505412 0.238797 2 O pz 30 -0.265141 0.125277 3 Br px + 17 -0.211278 0.099825 2 O pz 22 0.196831 -0.092999 3 Br s + 18 -0.173043 0.081760 2 O px 3 -0.160315 0.075745 1 H s + 23 0.149968 -0.070857 3 Br s - Vector 29 Occ=0.000000D+00 E= 4.139557D-01 - MO Center= 5.7D-04, 5.8D-07, 5.9D-05, r^2= 7.2D-03 + Vector 29 Occ=0.000000D+00 E= 4.139441D-01 + MO Center= 5.7D-01, 3.5D-03, 2.2D-01, r^2= 3.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 64 2.443280 0.000414 2 O s 86 1.421435 -0.000287 3 Br px - 63 -1.348140 -0.000427 2 O s 83 -0.874184 0.000293 3 Br px - 59 -0.620428 0.000094 1 H s 88 0.610464 0.000511 3 Br pz - 78 -0.516782 -0.000013 3 Br s 85 -0.416374 -0.000491 3 Br pz - 74 0.396620 -0.000024 2 O px 76 -0.316941 -0.000046 2 O pz + 8 -2.411397 -0.378758 2 O s 30 -1.404697 -0.220448 3 Br px + 7 1.329932 0.208963 2 O s 27 0.864251 0.135592 3 Br px + 3 0.612711 0.096169 1 H s 32 -0.601474 -0.094621 3 Br pz + 22 0.510265 0.080120 3 Br s 29 0.409871 0.064528 3 Br pz + 18 -0.391792 -0.061507 2 O px 20 0.312748 0.049122 2 O pz - Vector 30 Occ=0.000000D+00 E= 4.139557D-01 - MO Center= 1.4D-01, 9.5D-03, 5.3D-02, r^2= 8.6D-01 + Vector 30 Occ=0.000000D+00 E= 4.139441D-01 + MO Center= 1.7D-04, 1.9D-06, 6.5D-04, r^2= 1.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 1.187601 2.135233 2 O s 30 0.690454 1.242477 3 Br px - 7 -0.655462 -1.178071 2 O s 27 -0.424528 -0.764182 3 Br px - 3 -0.301397 -0.542302 1 H s 32 0.297084 0.533299 3 Br pz - 22 -0.251126 -0.451663 3 Br s 29 -0.202754 -0.363674 3 Br pz - 18 0.192705 0.346659 2 O px 20 -0.154048 -0.276985 2 O pz + 64 2.440962 -0.000146 2 O s 86 1.421890 0.000101 3 Br px + 63 -1.346249 0.000150 2 O s 83 -0.874823 -0.000102 3 Br px + 59 -0.620213 -0.000032 1 H s 88 0.608871 -0.000182 3 Br pz + 78 -0.516517 0.000004 3 Br s 85 -0.414919 0.000173 3 Br pz + 74 0.396591 0.000008 2 O px 76 -0.316583 0.000017 2 O pz - Vector 31 Occ=0.000000D+00 E= 4.603323D-01 - MO Center= -1.9D-02, 1.1D-05, -1.5D-02, r^2= 1.1D-01 + Vector 31 Occ=0.000000D+00 E= 4.603450D-01 + MO Center= -6.7D-01, -2.0D-03, -2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 64 -2.034696 0.001683 2 O s 63 1.848707 -0.001823 2 O s - 60 0.991384 -0.001357 1 H s 59 -0.741165 0.001521 1 H s - 85 0.688945 -0.000882 3 Br pz 88 -0.574561 0.000662 3 Br pz - 83 -0.529892 0.000836 3 Br px 86 0.362566 -0.000730 3 Br px - 78 0.312758 -0.000046 3 Br s 3 0.197360 0.004801 1 H s + 8 2.015588 0.285519 2 O s 7 -1.831187 -0.258983 2 O s + 4 -0.981505 -0.138276 1 H s 3 0.733214 0.102576 1 H s + 29 -0.682442 -0.096230 3 Br pz 32 0.569180 0.080361 3 Br pz + 27 0.524809 0.073780 3 Br px 30 -0.359109 -0.050265 3 Br px + 22 -0.310109 -0.044232 3 Br s 59 0.197690 0.034633 1 H s - Vector 32 Occ=0.000000D+00 E= 4.603323D-01 - MO Center= -6.7D-01, 1.9D-03, -2.2D-01, r^2= 3.2D+00 + Vector 32 Occ=0.000000D+00 E= 4.603450D-01 + MO Center= -1.9D-02, -1.7D-05, -1.6D-02, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 -2.015037 0.282158 2 O s 7 1.830886 -0.256076 2 O s - 4 0.981881 -0.136947 1 H s 3 -0.734131 0.101881 1 H s - 29 0.682333 -0.095229 3 Br pz 32 -0.569036 0.079492 3 Br pz - 27 -0.524828 0.073088 3 Br px 30 0.359123 -0.049853 3 Br px - 22 0.309707 -0.043582 3 Br s 59 -0.194761 0.032285 1 H s + 64 2.035709 0.002371 2 O s 63 -1.849409 -0.002564 2 O s + 60 -0.991196 -0.001906 1 H s 59 0.740351 0.002137 1 H s + 85 -0.689192 -0.001240 3 Br pz 88 0.574824 0.000933 3 Br pz + 83 0.529968 0.001174 3 Br px 86 -0.362609 -0.001021 3 Br px + 78 -0.313248 -0.000064 3 Br s 3 -0.200601 0.006330 1 H s - Vector 33 Occ=0.000000D+00 E= 4.800282D-01 - MO Center= -4.5D-01, 1.2D-03, -3.6D-01, r^2= 1.9D+00 + Vector 33 Occ=0.000000D+00 E= 4.800367D-01 + MO Center= -3.1D-01, -3.9D-04, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 1.023563 0.048536 1 H s 28 0.011912 0.800036 3 Br py - 31 -0.011735 -0.788728 3 Br py 4 -0.614846 -0.041621 1 H s - 59 0.472907 -0.111778 1 H s 30 0.476842 0.023925 3 Br px - 64 0.470581 -0.024874 2 O s 20 0.455415 0.020380 2 O pz - 60 -0.399441 0.067433 1 H s 63 -0.380980 0.021530 2 O s + 3 0.867803 -0.050367 1 H s 84 0.091533 0.761887 3 Br py + 87 -0.090238 -0.751076 3 Br py 59 -0.716258 0.118920 1 H s + 4 -0.627365 0.043800 1 H s 8 0.525348 -0.054133 2 O s + 7 -0.431123 0.043798 2 O s 30 0.414754 -0.024836 3 Br px + 60 0.378446 -0.071785 1 H s 20 0.375869 -0.021109 2 O pz - Vector 34 Occ=0.000000D+00 E= 4.800282D-01 - MO Center= -1.5D-02, -8.1D-04, -1.6D-02, r^2= 1.2D-01 + Vector 34 Occ=0.000000D+00 E= 4.800367D-01 + MO Center= -2.4D-01, 7.1D-04, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.166912 -1.011028 1 H s 84 -0.779798 -0.179205 3 Br py - 87 0.768778 0.176663 3 Br py 60 -0.088074 0.609927 1 H s - 3 -0.208343 0.439008 1 H s 86 0.076474 -0.471278 3 Br px - 8 -0.122880 0.454935 2 O s 76 0.075453 -0.449583 2 O pz - 4 0.149595 -0.376460 1 H s 7 0.100843 -0.368021 2 O s + 59 -0.867091 0.061421 1 H s 28 -0.007002 -0.767334 3 Br py + 31 0.006899 0.756446 3 Br py 3 -0.725597 -0.026014 1 H s + 60 0.627799 -0.037076 1 H s 64 -0.527951 0.013736 2 O s + 63 0.433179 -0.011893 2 O s 86 -0.414512 0.028598 3 Br px + 4 0.384530 0.022622 1 H s 76 -0.375470 0.027303 2 O pz - Vector 35 Occ=0.000000D+00 E= 4.841219D-01 - MO Center= 1.2D-03, 1.1D-02, -4.7D-03, r^2= 2.4D-01 + Vector 35 Occ=0.000000D+00 E= 4.841258D-01 + MO Center= -5.8D-02, -7.4D-03, -4.1D-02, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 0.591619 0.700711 3 Br py 87 -0.580207 -0.687211 3 Br py - 59 0.581944 -0.560337 1 H s 86 0.382732 -0.367770 3 Br px - 60 -0.325573 0.306691 1 H s 83 -0.307267 0.296610 3 Br px - 76 0.272673 -0.263007 2 O pz 88 -0.262358 0.250527 3 Br pz - 28 -0.292081 -0.159334 3 Br py 31 0.286510 0.156328 3 Br py + 84 -0.250986 0.931930 3 Br py 87 0.246144 -0.913987 3 Br py + 59 0.706375 0.238444 1 H s 86 0.464679 0.156301 3 Br px + 60 -0.400936 -0.130572 1 H s 83 -0.371838 -0.126037 3 Br px + 3 -0.371912 -0.019714 1 H s 76 0.330453 0.111897 2 O pz + 88 -0.319776 -0.106531 3 Br pz 85 0.253524 0.084565 3 Br pz - Vector 36 Occ=0.000000D+00 E= 4.841219D-01 - MO Center= -2.5D-01, -4.4D-03, -2.1D-01, r^2= 1.6D+00 + Vector 36 Occ=0.000000D+00 E= 4.841258D-01 + MO Center= -2.1D-01, 3.7D-03, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 -0.050850 -0.915655 3 Br py 31 0.049881 0.898004 3 Br py - 3 0.807820 0.007936 1 H s 30 0.530770 0.004674 3 Br px - 4 -0.447277 0.000500 1 H s 27 -0.427046 -0.004737 3 Br px - 20 0.378823 0.004052 2 O pz 32 -0.362755 -0.002058 3 Br pz - 84 0.102999 -0.316370 3 Br py 87 -0.101012 0.310360 3 Br py + 28 0.049952 -0.963842 3 Br py 31 -0.048999 0.945282 3 Br py + 3 0.745491 -0.007973 1 H s 30 0.490239 -0.004716 3 Br px + 4 -0.421662 -0.000008 1 H s 27 -0.392590 0.004691 3 Br px + 59 0.359734 0.096428 1 H s 20 0.348860 -0.004062 2 O pz + 32 -0.337047 0.002266 3 Br pz 29 0.267249 -0.001897 3 Br pz - Vector 37 Occ=0.000000D+00 E= 5.134031D-01 - MO Center= -6.1D-04, -3.0D-06, 5.0D-05, r^2= 6.1D-03 + Vector 37 Occ=0.000000D+00 E= 5.134211D-01 + MO Center= 4.1D-04, -1.2D-08, -1.5D-04, r^2= 6.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -1.726521 -0.000108 3 Br s 64 1.612973 0.000078 2 O s - 63 -1.542305 -0.000214 2 O s 79 1.188901 0.000167 3 Br s - 88 -0.949780 0.000181 3 Br pz 85 0.835958 -0.000195 3 Br pz - 60 -0.679698 0.000057 1 H s 77 0.573792 0.000027 3 Br s - 86 -0.346137 -0.000527 3 Br px 74 -0.274012 -0.000199 2 O px + 78 1.727168 -0.000008 3 Br s 64 -1.612248 0.000007 2 O s + 63 1.542200 -0.000016 2 O s 79 -1.189707 0.000012 3 Br s + 88 0.949291 0.000013 3 Br pz 85 -0.835478 -0.000014 3 Br pz + 60 0.679324 0.000004 1 H s 77 -0.573976 0.000002 3 Br s + 86 0.347582 -0.000038 3 Br px 74 0.274566 -0.000014 2 O px alpha - beta orbital overlaps @@ -1472,7 +1484,7 @@ task sodft -------------------------- Expectation value of S2: -------------------------- - = 0.0009 (Exact = 0.0000) + = 0.0012 (Exact = 0.0000) Multipole analysis of the density @@ -1482,22 +1494,28 @@ task sodft - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -12.000000 -12.000000 24.000000 - 1 1 0 0 0.418032 3.705251 3.705251 -6.992469 + 1 1 0 0 0.418453 3.705461 3.705461 -6.992469 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.730230 0.884680 0.884680 -2.499591 + 1 0 0 1 -0.730081 0.884755 0.884755 -2.499591 - 2 2 0 0 -17.208673 -37.349569 -37.349569 57.490466 + 2 2 0 0 -17.209741 -37.350103 -37.350103 57.490466 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 2.394823 -7.953800 -7.953800 18.302423 - 2 0 2 0 -17.554256 -8.777128 -8.777128 0.000000 + 2 1 0 1 2.394224 -7.954099 -7.954099 18.302423 + 2 0 2 0 -17.554210 -8.777105 -8.777105 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.720635 -11.693967 -11.693967 8.667299 + 2 0 0 2 -14.719912 -11.693606 -11.693606 8.667299 - Parallel integral file used 11 records with 0 large values + Parallel integral file used 12 records with 0 large values + + + Task times cpu: 5.1s wall: 6.5s + + + NWChem Input Module + ------------------- - Task times cpu: 15.9s wall: 16.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1508,11 +1526,12 @@ task sodft ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1080 1080 3.77e+04 1.36e+04 2.86e+04 0 0 1736 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 1.27e+08 6.96e+07 5.99e+07 0.00e+00 0.00e+00 1.39e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 7702016 bytes +calls: 1130 1130 1.79e+04 5851 8820 0 0 946 +number of processes/call 1.42e+00 1.72e+00 1.12e+00 0.00e+00 0.00e+00 +bytes total: 5.91e+07 2.20e+07 2.69e+07 0.00e+00 0.00e+00 7.57e+03 +bytes remote: 2.14e+07 1.23e+07 4.39e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1888640 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1521,18 +1540,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 48 55 + maximum number of blocks 45 55 current total bytes 0 0 - maximum total bytes 31507912 22513512 - maximum total K-bytes 31508 22514 - maximum total M-bytes 32 23 - - - NWChem Input Module - ------------------- - - - + maximum total bytes 8799136 22513560 + maximum total K-bytes 8800 22514 + maximum total M-bytes 9 23 CITATION @@ -1567,4 +1579,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 29.0s wall: 29.2s + Total times cpu: 9.4s wall: 12.5s