From 0801180fe19f48241e0ebc476a8e7cfcd7402b04 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 20 Jan 2022 10:56:31 -0800 Subject: [PATCH] input and output update to make test more reproducible [ci skip] --- QA/tests/h2o_hcons/h2o_hcons.nw | 28 +- QA/tests/h2o_hcons/h2o_hcons.out | 10858 ++++++++++++++++++----------- 2 files changed, 6890 insertions(+), 3996 deletions(-) diff --git a/QA/tests/h2o_hcons/h2o_hcons.nw b/QA/tests/h2o_hcons/h2o_hcons.nw index c3aeb6cb4b..9e61a4d495 100644 --- a/QA/tests/h2o_hcons/h2o_hcons.nw +++ b/QA/tests/h2o_hcons/h2o_hcons.nw @@ -26,7 +26,13 @@ constraints spring bond 1 3 5.0 1.30 fix atom 1:2 end - +dft + convergence energy 1d-8 +end +driver + clear + tight +end task dft optimize constraints @@ -40,6 +46,10 @@ constraints fix atom 1 end dft;print low;end +driver + clear + tight +end task dft optimize constraints @@ -57,12 +67,20 @@ constraints spring bond 1 3 5.0 1.30 fix atom 1:2 end +driver + clear + tight +end task dft optimize constraints spring bond 1 2 5.0 1.70 unfix atom 2 end +driver + clear + tight +end task dft optimize constraints @@ -88,9 +106,17 @@ constraints two end set constraints one +driver + clear + tight +end task dft optimize set constraints two +driver + clear + tight +end task dft optimize diff --git a/QA/tests/h2o_hcons/h2o_hcons.out b/QA/tests/h2o_hcons/h2o_hcons.out index c7921b46d5..fd43b86c67 100644 --- a/QA/tests/h2o_hcons/h2o_hcons.out +++ b/QA/tests/h2o_hcons/h2o_hcons.out @@ -1,4 +1,4 @@ - argument 1 = /home/edo/nwchem/nwchem-master/QA/tests/h2o_hcons/h2o_hcons.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/h2o_hcons/h2o_hcons.nw NWChem w/ OpenMP: maximum threads = 1 @@ -32,7 +32,13 @@ constraints spring bond 1 3 5.0 1.30 fix atom 1:2 end - +dft + convergence energy 1d-8 +end +driver + clear + tight +end task dft optimize constraints @@ -46,6 +52,10 @@ constraints fix atom 1 end dft;print low;end +driver + clear + tight +end task dft optimize constraints @@ -63,12 +73,20 @@ constraints spring bond 1 3 5.0 1.30 fix atom 1:2 end +driver + clear + tight +end task dft optimize constraints spring bond 1 2 5.0 1.70 unfix atom 2 end +driver + clear + tight +end task dft optimize constraints @@ -94,9 +112,17 @@ constraints two end set constraints one +driver + clear + tight +end task dft optimize set constraints two +driver + clear + tight +end task dft optimize @@ -107,15 +133,15 @@ task dft optimize - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2018 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -140,21 +166,21 @@ task dft optimize Job information --------------- - hostname = durian - program = /home/edo/nwchem/nwchem-master/bin/LINUX64/nwchem - date = Wed Oct 2 12:51:20 2019 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Thu Jan 20 10:54:11 2022 - compiled = Tue_Oct_01_23:13:22_2019 - source = /home/edo/nwchem/nwchem-master - nwchem branch = Development - nwchem revision = nwchem_on_git-1221-g767bba738 - ga revision = 5.7.0 + compiled = Thu_Jan_20_10:53:32_2022 + source = /Users/edo/nwchem/nwchem + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 use scalapack = T - input = /home/edo/nwchem/nwchem-master/QA/tests/h2o_hcons/h2o_hcons.nw + input = /Users/edo/nwchem/nwchem/QA/tests/h2o_hcons/h2o_hcons.nw prefix = h2o. data base = ./h2o.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -162,10 +188,10 @@ task dft optimize Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -302,6 +328,9 @@ task dft optimize no bondings springs found no bondings springs found no dihedral springs found + + Deleted DRIVER restart files + NWChem Constraints Module ------------------------- General Information @@ -319,10 +348,10 @@ task dft optimize ---------------------------- - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 + 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 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 @@ -392,6 +421,10 @@ task dft optimize Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. General Information ------------------- @@ -404,10 +437,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -441,16 +474,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Superposition of Atomic Density Guess @@ -472,32 +505,33 @@ task dft optimize Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -73.9245092057 -9.21D+01 5.03D-02 1.26D+00 0.1 - d= 0,ls=0.0,diis 2 -73.9147620695 9.75D-03 2.76D-02 1.18D+00 0.2 - d= 0,ls=0.0,diis 3 -74.0031174656 -8.84D-02 2.74D-03 1.38D-02 0.2 - d= 0,ls=0.0,diis 4 -74.0042400322 -1.12D-03 1.91D-04 5.27D-05 0.3 - d= 0,ls=0.0,diis 5 -74.0042445514 -4.52D-06 1.16D-05 3.08D-07 0.3 - d= 0,ls=0.0,diis 6 -74.0042445732 -2.19D-08 1.36D-06 2.93D-09 0.3 + d= 0,ls=0.0,diis 1 -73.9245092089 -9.21D+01 5.03D-02 1.26D+00 0.1 + d= 0,ls=0.0,diis 2 -73.9147620730 9.75D-03 2.76D-02 1.18D+00 0.2 + d= 0,ls=0.0,diis 3 -74.0031174662 -8.84D-02 2.74D-03 1.38D-02 0.2 + d= 0,ls=0.0,diis 4 -74.0042400328 -1.12D-03 1.91D-04 5.27D-05 0.2 + d= 0,ls=0.0,diis 5 -74.0042445520 -4.52D-06 1.16D-05 3.08D-07 0.2 + d= 0,ls=0.0,diis 6 -74.0042445738 -2.19D-08 1.36D-06 2.93D-09 0.3 + d= 0,ls=0.0,diis 7 -74.0042445740 -2.40D-10 1.64D-07 2.27D-11 0.3 - Total DFT energy = -74.004244573218 - One electron energy = -135.564703346178 - Coulomb energy = 52.878507158315 - Exchange-Corr. energy = -9.506191195671 + Total DFT energy = -74.004244574046 + One electron energy = -135.564809066786 + Coulomb energy = 52.878628061272 + Exchange-Corr. energy = -9.506206378846 Nuclear repulsion energy = 18.188142810314 - Numeric. integr. density = 9.999999722592 + Numeric. integr. density = 9.999999733349 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -515,72 +549,72 @@ task dft optimize MO Center= 7.6D-02, -6.1D-02, -2.3D-01, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.412399 1 O s 16 0.300220 2 H s + 2 0.412399 1 O s 16 0.300221 2 H s 18 0.265042 3 H s 1 -0.240917 1 O s - 5 -0.238270 1 O pz 6 0.108008 1 O s - 3 0.080157 1 O px 17 0.056807 2 H s - 4 -0.055784 1 O py 9 0.037167 1 O pz + 5 -0.238270 1 O pz 6 0.108007 1 O s + 3 0.080158 1 O px 17 0.056808 2 H s + 4 -0.055783 1 O py 9 0.037167 1 O pz - Vector 3 Occ=2.000000D+00 E=-6.982976D-01 + Vector 3 Occ=2.000000D+00 E=-6.982978D-01 MO Center= 2.9D-02, -6.4D-02, -9.0D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.612397 1 O py 16 0.309904 2 H s - 18 -0.302223 3 H s 17 0.184061 2 H s - 5 -0.180073 1 O pz 19 -0.175818 3 H s + 4 0.612398 1 O py 16 0.309904 2 H s + 18 -0.302224 3 H s 17 0.184061 2 H s + 5 -0.180072 1 O pz 19 -0.175818 3 H s 3 0.075097 1 O px 8 0.053571 1 O py 14 -0.040574 1 O dyz 6 -0.036846 1 O s - Vector 4 Occ=2.000000D+00 E=-3.589877D-01 + Vector 4 Occ=2.000000D+00 E=-3.589878D-01 MO Center= -7.9D-02, 8.1D-02, 2.4D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.553445 1 O pz 6 0.369380 1 O s 9 0.311975 1 O pz 2 0.199199 1 O s 4 0.187567 1 O py 3 -0.184901 1 O px - 7 -0.104269 1 O px 8 0.103860 1 O py - 18 -0.097056 3 H s 16 -0.093305 2 H s + 7 -0.104269 1 O px 8 0.103861 1 O py + 18 -0.097056 3 H s 16 -0.093306 2 H s - Vector 5 Occ=2.000000D+00 E=-2.995743D-01 + Vector 5 Occ=2.000000D+00 E=-2.995746D-01 MO Center= 9.8D-03, -9.7D-03, -2.9D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.644380 1 O px 7 0.439338 1 O px 5 0.220125 1 O pz 9 0.150081 1 O pz - 12 -0.074724 1 O dxz 11 -0.028677 1 O dxy - 15 -0.028817 1 O dzz 10 0.028194 1 O dxx + 12 -0.074725 1 O dxz 11 -0.028677 1 O dxy + 15 -0.028817 1 O dzz 10 0.028195 1 O dxx - Vector 6 Occ=0.000000D+00 E= 1.269991D-01 + Vector 6 Occ=0.000000D+00 E= 1.269990D-01 MO Center= 2.0D-01, -2.5D-01, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.162106 1 O s 17 -1.322312 2 H s - 19 -1.322700 3 H s 9 -0.145833 1 O pz + 6 2.162106 1 O s 17 -1.322321 2 H s + 19 -1.322691 3 H s 9 -0.145834 1 O pz 1 -0.119008 1 O s 10 -0.106619 1 O dxx 15 -0.097297 1 O dzz 13 -0.083906 1 O dyy - 8 -0.079229 1 O py 2 0.073270 1 O s + 8 -0.079227 1 O py 2 0.073270 1 O s - Vector 7 Occ=0.000000D+00 E= 2.299027D-01 + Vector 7 Occ=0.000000D+00 E= 2.299026D-01 MO Center= 1.5D-01, -1.4D-01, -4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.958097 2 H s 19 -2.803500 3 H s + 17 2.958092 2 H s 19 -2.803505 3 H s 8 -0.776258 1 O py 4 -0.266247 1 O py - 9 0.197280 1 O pz 6 -0.188333 1 O s - 7 -0.084610 1 O px 5 0.069489 1 O pz + 9 0.197280 1 O pz 6 -0.188325 1 O s + 7 -0.084610 1 O px 5 0.069488 1 O pz 14 0.053455 1 O dyz 3 -0.029643 1 O px Vector 8 Occ=0.000000D+00 E= 7.313379D-01 MO Center= -8.5D-02, 6.6D-02, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.282877 1 O pz 6 -1.058398 1 O s - 17 0.740525 2 H s 5 -0.650627 1 O pz + 9 1.282877 1 O pz 6 -1.058399 1 O s + 17 0.740524 2 H s 5 -0.650627 1 O pz 7 -0.433199 1 O px 16 0.427849 2 H s - 18 0.318537 3 H s 19 0.283664 3 H s - 2 -0.236116 1 O s 8 0.227310 1 O py + 18 0.318537 3 H s 19 0.283666 3 H s + 2 -0.236116 1 O s 8 0.227311 1 O py - Vector 9 Occ=0.000000D+00 E= 7.991543D-01 + Vector 9 Occ=0.000000D+00 E= 7.991542D-01 MO Center= -1.7D-03, -1.1D-04, 5.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -588,90 +622,90 @@ task dft optimize 9 0.342085 1 O pz 5 -0.301287 1 O pz 12 0.026141 1 O dxz - Vector 10 Occ=0.000000D+00 E= 9.124385D-01 + Vector 10 Occ=0.000000D+00 E= 9.124384D-01 MO Center= -2.8D-02, 4.0D-02, 8.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.703355 2 H s 19 -2.651425 3 H s - 8 -2.452668 1 O py 18 -0.690765 3 H s - 16 0.600086 2 H s 9 0.566057 1 O pz + 17 2.703358 2 H s 19 -2.651423 3 H s + 8 -2.452668 1 O py 18 -0.690764 3 H s + 16 0.600087 2 H s 9 0.566058 1 O pz 4 0.367443 1 O py 7 -0.247770 1 O px - 14 -0.085283 1 O dyz 6 -0.072848 1 O s + 14 -0.085283 1 O dyz 6 -0.072855 1 O s Vector 11 Occ=0.000000D+00 E= 1.236467D+00 MO Center= 8.3D-02, -3.8D-02, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.495129 1 O s 17 -1.767908 2 H s + 6 5.495128 1 O s 17 -1.767907 2 H s 2 -1.454120 1 O s 19 -1.253015 3 H s - 9 -0.676012 1 O pz 13 -0.627725 1 O dyy - 16 -0.496661 2 H s 18 -0.418831 3 H s + 9 -0.676011 1 O pz 13 -0.627725 1 O dyy + 16 -0.496660 2 H s 18 -0.418832 3 H s 15 -0.308814 1 O dzz 10 -0.244062 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.455496D+00 MO Center= 2.7D-02, -2.5D-01, -9.5D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.683812 3 H s 17 -1.187372 2 H s - 8 0.940801 1 O py 6 -0.742569 1 O s - 14 -0.692854 1 O dyz 4 -0.684986 1 O py - 13 -0.523326 1 O dyy 15 0.464965 1 O dzz - 2 0.431367 1 O s 18 -0.400307 3 H s + 19 1.683814 3 H s 17 -1.187373 2 H s + 8 0.940802 1 O py 6 -0.742572 1 O s + 14 -0.692856 1 O dyz 4 -0.684986 1 O py + 13 -0.523325 1 O dyy 15 0.464965 1 O dzz + 2 0.431367 1 O s 18 -0.400306 3 H s Vector 13 Occ=0.000000D+00 E= 1.528397D+00 MO Center= 3.4D-02, 1.2D-01, -9.2D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.922116 1 O s 17 -1.188205 2 H s - 14 -1.146091 1 O dyz 2 -0.864787 1 O s - 11 0.428623 1 O dxy 10 -0.420734 1 O dxx - 13 0.401105 1 O dyy 15 -0.387367 1 O dzz - 9 -0.327887 1 O pz 8 0.289932 1 O py + 6 1.922116 1 O s 17 -1.188201 2 H s + 14 -1.146090 1 O dyz 2 -0.864788 1 O s + 11 0.428622 1 O dxy 10 -0.420735 1 O dxx + 13 0.401106 1 O dyy 15 -0.387367 1 O dzz + 9 -0.327886 1 O pz 8 0.289929 1 O py Vector 14 Occ=0.000000D+00 E= 1.607686D+00 MO Center= 3.3D-04, 3.3D-03, -7.5D-04, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.585975 1 O dxy 14 0.551084 1 O dyz - 12 -0.310185 1 O dxz 10 0.159874 1 O dxx + 12 -0.310184 1 O dxz 10 0.159874 1 O dxx 15 -0.124618 1 O dzz 13 -0.035256 1 O dyy Vector 15 Occ=0.000000D+00 E= 1.644635D+00 MO Center= 1.9D-03, 4.8D-03, -5.2D-03, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.982053 1 O dxz 6 -0.691521 1 O s + 12 0.982053 1 O dxz 6 -0.691520 1 O s 10 0.689747 1 O dxx 15 -0.592154 1 O dzz - 2 0.460992 1 O s 17 0.367727 2 H s - 14 -0.348596 1 O dyz 5 -0.169751 1 O pz - 16 -0.153795 2 H s 18 -0.149634 3 H s + 2 0.460991 1 O s 17 0.367726 2 H s + 14 -0.348597 1 O dyz 5 -0.169751 1 O pz + 16 -0.153796 2 H s 18 -0.149634 3 H s Vector 16 Occ=0.000000D+00 E= 1.663507D+00 MO Center= -8.4D-03, 6.6D-03, 2.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.331999 1 O dxz 15 0.513975 1 O dzz - 10 -0.505193 1 O dxx 11 0.407145 1 O dxy + 10 -0.505193 1 O dxx 11 0.407144 1 O dxy 14 0.101884 1 O dyz 3 0.052950 1 O px - Vector 17 Occ=0.000000D+00 E= 3.669437D+00 + Vector 17 Occ=0.000000D+00 E= 3.669436D+00 MO Center= 4.4D-02, -1.0D-01, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.487817 1 O s 10 -1.885072 1 O dxx - 15 -1.565342 1 O dzz 18 -1.377945 3 H s - 19 -1.299970 3 H s 17 -1.258986 2 H s + 15 -1.565341 1 O dzz 18 -1.377943 3 H s + 19 -1.299969 3 H s 17 -1.258987 2 H s 13 -0.986475 1 O dyy 9 -0.802033 1 O pz - 16 -0.785974 2 H s 8 -0.500648 1 O py + 16 -0.785976 2 H s 8 -0.500647 1 O py Vector 18 Occ=0.000000D+00 E= 4.157736D+00 MO Center= -5.6D-03, 1.5D-01, 2.6D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 3.784850 3 H s 13 -2.132054 1 O dyy - 8 1.605261 1 O py 14 -1.299008 1 O dyz - 2 -1.259221 1 O s 17 -1.263866 2 H s - 4 1.190772 1 O py 6 1.051365 1 O s + 18 3.784851 3 H s 13 -2.132053 1 O dyy + 8 1.605262 1 O py 14 -1.299008 1 O dyz + 2 -1.259221 1 O s 17 -1.263865 2 H s + 4 1.190772 1 O py 6 1.051362 1 O s 19 0.705149 3 H s 5 0.490814 1 O pz Vector 19 Occ=0.000000D+00 E= 4.867139D+00 @@ -681,8 +715,8 @@ task dft optimize 16 4.698920 2 H s 14 1.996555 1 O dyz 2 -1.809543 1 O s 8 -1.384835 1 O py 5 1.303683 1 O pz 15 -1.198345 1 O dzz - 17 1.164575 2 H s 9 1.090028 1 O pz - 19 -1.024610 3 H s 4 -0.987054 1 O py + 17 1.164574 2 H s 9 1.090028 1 O pz + 19 -1.024611 3 H s 4 -0.987054 1 O py center of mass @@ -703,15 +737,15 @@ task dft optimize 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.183688 -0.069253 -0.069253 0.322194 - 1 0 1 0 -0.212219 0.102704 0.102704 -0.417626 + 1 0 1 0 -0.212221 0.102703 0.102703 -0.417626 1 0 0 1 -0.551496 0.209395 0.209395 -0.970286 - 2 2 0 0 -4.434271 -2.248851 -2.248851 0.063431 + 2 2 0 0 -4.434270 -2.248850 -2.248850 0.063431 2 1 1 0 0.053150 0.006400 0.006400 0.040351 2 1 0 1 -0.196437 -0.006687 -0.006687 -0.183063 - 2 0 2 0 -3.481469 -2.286845 -2.286845 1.092221 - 2 0 1 1 -0.089289 -0.021043 -0.021043 -0.047204 - 2 0 0 2 -3.933314 -2.233068 -2.233068 0.532822 + 2 0 2 0 -3.481468 -2.286845 -2.286845 1.092221 + 2 0 1 1 -0.089290 -0.021043 -0.021043 -0.047204 + 2 0 0 2 -3.933313 -2.233068 -2.233068 0.532822 General Information @@ -725,10 +759,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -762,16 +796,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -803,7 +837,7 @@ task dft optimize adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 spring length and energy : 0.97203740890387968 0.53779730579240592 - spring forces : 0.28740128375943069 -3.0962620688856561 -1.0423568576651012 + spring forces : 0.28740128375943069 -3.0962620688856566 -1.0423568576651012 spring deriv : 3.2796259109612058 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @@ -843,10 +877,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -880,53 +914,54 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.4570286501 -9.09D+01 2.40D-02 2.00D-01 0.5 - d= 0,ls=0.0,diis 2 -74.4699623410 -1.29D-02 8.73D-03 7.70D-02 0.6 - d= 0,ls=0.0,diis 3 -74.4748667447 -4.90D-03 2.73D-03 1.38D-02 0.6 - d= 0,ls=0.0,diis 4 -74.4759284834 -1.06D-03 2.64D-04 5.88D-05 0.6 - d= 0,ls=0.0,diis 5 -74.4759337382 -5.25D-06 1.60D-05 1.42D-07 0.7 - d= 0,ls=0.0,diis 6 -74.4759337521 -1.39D-08 5.47D-07 4.91D-10 0.7 + d= 0,ls=0.0,diis 1 -74.4570287178 -9.09D+01 2.40D-02 2.00D-01 0.5 + d= 0,ls=0.0,diis 2 -74.4699623043 -1.29D-02 8.73D-03 7.70D-02 0.5 + d= 0,ls=0.0,diis 3 -74.4748667473 -4.90D-03 2.73D-03 1.38D-02 0.5 + d= 0,ls=0.0,diis 4 -74.4759284800 -1.06D-03 2.64D-04 5.88D-05 0.5 + d= 0,ls=0.0,diis 5 -74.4759337344 -5.25D-06 1.60D-05 1.42D-07 0.6 + d= 0,ls=0.0,diis 6 -74.4759337484 -1.39D-08 5.47D-07 4.91D-10 0.6 + d= 0,ls=0.0,diis 7 -74.4759337484 -3.93D-11 8.17D-08 1.02D-11 0.6 - Total DFT energy = -74.475933752122 - One electron energy = -133.289997892892 - Coulomb energy = 51.763768022960 - Exchange-Corr. energy = -9.368567458387 + Total DFT energy = -74.475933748391 + One electron energy = -133.290038774796 + Coulomb energy = 51.763814877029 + Exchange-Corr. energy = -9.368573426822 Nuclear repulsion energy = 16.418863576198 - Numeric. integr. density = 9.999997179720 + Numeric. integr. density = 9.999997172900 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -950,81 +985,81 @@ task dft optimize 3 0.093539 1 O px 17 0.086933 2 H s 9 0.033854 1 O pz 8 -0.031013 1 O py - Vector 3 Occ=2.000000D+00 E=-6.104945D-01 + Vector 3 Occ=2.000000D+00 E=-6.104944D-01 MO Center= 3.9D-02, -1.3D-01, -1.1D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.605051 1 O py 16 0.286925 2 H s - 18 -0.275517 3 H s 8 0.145406 1 O py + 18 -0.275516 3 H s 8 0.145406 1 O py 17 0.145166 2 H s 19 -0.137735 3 H s 5 -0.121414 1 O pz 6 -0.107457 1 O s - 14 -0.063583 1 O dyz 3 0.044457 1 O px + 14 -0.063583 1 O dyz 3 0.044458 1 O px - Vector 4 Occ=2.000000D+00 E=-3.664551D-01 + Vector 4 Occ=2.000000D+00 E=-3.664555D-01 MO Center= -8.7D-02, 5.6D-02, 2.4D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.540479 1 O pz 6 0.419641 1 O s + 5 0.540480 1 O pz 6 0.419641 1 O s 9 0.305693 1 O pz 2 0.216654 1 O s - 3 -0.192716 1 O px 4 0.124315 1 O py - 7 -0.109003 1 O px 18 -0.107047 3 H s + 3 -0.192715 1 O px 4 0.124315 1 O py + 7 -0.109002 1 O px 18 -0.107048 3 H s 1 -0.098389 1 O s 16 -0.095348 2 H s - Vector 5 Occ=2.000000D+00 E=-2.890324D-01 + Vector 5 Occ=2.000000D+00 E=-2.890325D-01 MO Center= 1.2D-02, -5.6D-03, -3.3D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.631309 1 O px 7 0.448386 1 O px - 5 0.225369 1 O pz 9 0.160068 1 O pz - 12 -0.082372 1 O dxz 10 0.033667 1 O dxx + 5 0.225368 1 O pz 9 0.160068 1 O pz + 12 -0.082371 1 O dxz 10 0.033667 1 O dxx 15 -0.033696 1 O dzz - Vector 6 Occ=0.000000D+00 E= 1.118405D-01 + Vector 6 Occ=0.000000D+00 E= 1.118406D-01 MO Center= 2.4D-01, -3.3D-01, -6.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.948111 1 O s 19 -1.312465 3 H s - 17 -1.157871 2 H s 9 -0.206363 1 O pz + 17 -1.157870 2 H s 9 -0.206363 1 O pz 8 -0.177938 1 O py 1 -0.112169 1 O s 5 -0.099960 1 O pz 10 -0.092118 1 O dxx 2 0.091059 1 O s 4 -0.091512 1 O py - Vector 7 Occ=0.000000D+00 E= 2.301822D-01 + Vector 7 Occ=0.000000D+00 E= 2.301823D-01 MO Center= 2.1D-01, -6.7D-03, -5.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.994531 2 H s 19 -2.409871 3 H s - 8 -0.778657 1 O py 6 -0.678817 1 O s + 17 2.994531 2 H s 19 -2.409870 3 H s + 8 -0.778657 1 O py 6 -0.678818 1 O s 4 -0.295844 1 O py 9 0.079282 1 O pz 14 0.059652 1 O dyz 13 0.039049 1 O dyy 10 0.034238 1 O dxx 15 0.030933 1 O dzz - Vector 8 Occ=0.000000D+00 E= 7.266117D-01 + Vector 8 Occ=0.000000D+00 E= 7.266115D-01 MO Center= -1.2D-01, -6.3D-02, 3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.325680 1 O pz 17 1.197060 2 H s - 6 -0.924663 1 O s 5 -0.637065 1 O pz - 16 0.579665 2 H s 7 -0.474099 1 O px - 8 -0.460779 1 O py 2 -0.264737 1 O s - 3 0.227319 1 O px 19 -0.175955 3 H s + 9 1.325680 1 O pz 17 1.197059 2 H s + 6 -0.924660 1 O s 5 -0.637065 1 O pz + 16 0.579664 2 H s 7 -0.474098 1 O px + 8 -0.460779 1 O py 2 -0.264738 1 O s + 3 0.227318 1 O px 19 -0.175955 3 H s - Vector 9 Occ=0.000000D+00 E= 8.057661D-01 + Vector 9 Occ=0.000000D+00 E= 8.057660D-01 MO Center= -1.4D-03, -4.0D-03, 3.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.991692 1 O px 3 -0.885264 1 O px - 9 0.354021 1 O pz 5 -0.316027 1 O pz + 9 0.354020 1 O pz 5 -0.316027 1 O pz - Vector 10 Occ=0.000000D+00 E= 8.750476D-01 + Vector 10 Occ=0.000000D+00 E= 8.750475D-01 MO Center= -3.8D-02, 1.5D-01, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.036009 1 O py 17 -1.789612 2 H s 19 1.602881 3 H s 18 0.855899 3 H s 16 -0.467814 2 H s 4 -0.332101 1 O py - 6 0.285781 1 O s 5 -0.176566 1 O pz - 9 0.156502 1 O pz 14 0.126867 1 O dyz + 6 0.285782 1 O s 5 -0.176565 1 O pz + 9 0.156501 1 O pz 14 0.126867 1 O dyz Vector 11 Occ=0.000000D+00 E= 1.231477D+00 MO Center= 1.1D-01, -3.8D-01, -3.1D-01, r^2= 1.6D+00 @@ -1040,31 +1075,31 @@ task dft optimize MO Center= 8.7D-02, 3.3D-02, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.704385 1 O s 17 -2.374944 2 H s + 6 2.704386 1 O s 17 -2.374944 2 H s 19 1.053015 3 H s 8 0.944803 1 O py - 18 -0.774999 3 H s 4 -0.703351 1 O py - 9 -0.582103 1 O pz 13 -0.543842 1 O dyy + 18 -0.774999 3 H s 4 -0.703350 1 O py + 9 -0.582104 1 O pz 13 -0.543842 1 O dyy 2 -0.490292 1 O s 14 -0.440141 1 O dyz Vector 13 Occ=0.000000D+00 E= 1.550346D+00 MO Center= 6.0D-03, 8.0D-02, -1.6D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.032676 1 O s 14 -0.944119 1 O dyz - 17 -0.805230 2 H s 13 0.663295 1 O dyy + 6 1.032675 1 O s 14 -0.944119 1 O dyz + 17 -0.805230 2 H s 13 0.663296 1 O dyy 15 -0.584708 1 O dzz 2 -0.464217 1 O s - 11 0.340434 1 O dxy 10 -0.299658 1 O dxx - 8 0.280651 1 O py 12 0.230993 1 O dxz + 11 0.340433 1 O dxy 10 -0.299657 1 O dxx + 8 0.280651 1 O py 12 0.230994 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.605599D+00 MO Center= 1.9D-02, 4.1D-02, -5.3D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.978664 1 O s 12 -0.963275 1 O dxz - 17 -0.833389 2 H s 10 -0.644397 1 O dxx - 2 -0.622004 1 O s 15 0.531911 1 O dzz - 14 -0.319301 1 O dyz 8 0.300489 1 O py - 16 0.274169 2 H s 5 0.257444 1 O pz + 6 0.978666 1 O s 12 -0.963275 1 O dxz + 17 -0.833390 2 H s 10 -0.644397 1 O dxx + 2 -0.622005 1 O s 15 0.531911 1 O dzz + 14 -0.319302 1 O dyz 8 0.300490 1 O py + 16 0.274168 2 H s 5 0.257444 1 O pz Vector 15 Occ=0.000000D+00 E= 1.625563D+00 MO Center= -2.5D-04, 1.2D-02, 7.5D-04, r^2= 6.1D-01 @@ -1086,8 +1121,8 @@ task dft optimize MO Center= 1.3D-02, -4.6D-02, -3.6D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.706360 3 H s 6 -2.343880 1 O s - 14 -1.694648 1 O dyz 8 1.177079 1 O py + 18 2.706361 3 H s 6 -2.343879 1 O s + 14 -1.694649 1 O dyz 8 1.177079 1 O py 13 -0.849855 1 O dyy 9 0.780769 1 O pz 10 0.766584 1 O dxx 19 0.705790 3 H s 11 0.598708 1 O dxy 4 0.501781 1 O py @@ -1099,7 +1134,7 @@ task dft optimize 6 5.741699 1 O s 13 -1.836253 1 O dyy 10 -1.751521 1 O dxx 17 -1.722877 2 H s 15 -1.615577 1 O dzz 9 -0.617974 1 O pz - 16 -0.584042 2 H s 14 -0.563779 1 O dyz + 16 -0.584041 2 H s 14 -0.563779 1 O dyz 19 -0.548674 3 H s 18 0.527926 3 H s Vector 19 Occ=0.000000D+00 E= 4.785642D+00 @@ -1108,8 +1143,8 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 16 4.666398 2 H s 14 1.986984 1 O dyz 2 -1.771296 1 O s 5 1.315132 1 O pz - 6 -1.222207 1 O s 8 -1.138059 1 O py - 15 -1.048975 1 O dzz 9 1.039087 1 O pz + 6 -1.222209 1 O s 8 -1.138059 1 O py + 15 -1.048975 1 O dzz 9 1.039088 1 O pz 4 -0.976811 1 O py 17 0.977346 2 H s @@ -1132,14 +1167,14 @@ task dft optimize 1 1 0 0 0.232277 -0.110094 -0.110094 0.452465 1 0 1 0 -0.215415 0.166489 0.166489 -0.548393 - 1 0 0 1 -0.651772 0.309257 0.309257 -1.270286 + 1 0 0 1 -0.651773 0.309256 0.309256 -1.270286 2 2 0 0 -4.564743 -2.333669 -2.333669 0.102595 2 1 1 0 -0.022801 0.042285 0.042285 -0.107371 2 1 0 1 -0.261139 0.013403 0.013403 -0.287945 - 2 0 2 0 -3.555504 -2.452416 -2.452416 1.349329 + 2 0 2 0 -3.555503 -2.452416 -2.452416 1.349329 2 0 1 1 0.069557 -0.119088 -0.119088 0.307733 - 2 0 0 2 -3.926056 -2.367122 -2.367122 0.808187 + 2 0 0 2 -3.926056 -2.367121 -2.367121 0.808187 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 @@ -1162,7 +1197,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.29620883 -1.12952240 -0.79491451 + 3 H 1.0000 0.29620887 -1.12952244 -0.79491461 Atomic Mass ----------- @@ -1171,13 +1206,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5516644508 + Effective nuclear repulsion energy (a.u.) 15.5516640471 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5332209954 -0.6294577524 -1.4562601641 + 0.5332210370 -0.6294577941 -1.4562602599 NWChem DFT Module @@ -1207,10 +1242,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -1244,16 +1279,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : @@ -1265,32 +1300,32 @@ task dft optimize Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6001543374 -9.02D+01 1.16D-02 5.25D-02 0.8 - d= 0,ls=0.0,diis 2 -74.6039228005 -3.77D-03 4.86D-03 2.59D-02 0.8 - d= 0,ls=0.0,diis 3 -74.6056911438 -1.77D-03 1.46D-03 3.57D-03 0.9 - d= 0,ls=0.0,diis 4 -74.6059693220 -2.78D-04 1.85D-04 3.01D-05 0.9 - d= 0,ls=0.0,diis 5 -74.6059720736 -2.75D-06 1.13D-05 6.39D-08 0.9 - d= 0,ls=0.0,diis 6 -74.6059720804 -6.72D-09 7.63D-07 6.99D-10 1.0 + d= 0,ls=0.0,diis 1 -74.6001543720 -9.02D+01 1.16D-02 5.25D-02 0.7 + d= 0,ls=0.0,diis 2 -74.6039228112 -3.77D-03 4.86D-03 2.59D-02 0.7 + d= 0,ls=0.0,diis 3 -74.6056911901 -1.77D-03 1.46D-03 3.57D-03 0.8 + d= 0,ls=0.0,diis 4 -74.6059693670 -2.78D-04 1.85D-04 3.01D-05 0.8 + d= 0,ls=0.0,diis 5 -74.6059721185 -2.75D-06 1.13D-05 6.39D-08 0.8 + d= 0,ls=0.0,diis 6 -74.6059721253 -6.72D-09 7.63D-07 6.99D-10 0.8 - Total DFT energy = -74.605972080368 - One electron energy = -131.997363078862 - Coulomb energy = 51.132403982446 - Exchange-Corr. energy = -9.292677434775 - Nuclear repulsion energy = 15.551664450823 + Total DFT energy = -74.605972125268 + One electron energy = -131.997362449803 + Coulomb energy = 51.132403675956 + Exchange-Corr. energy = -9.292677398515 + Nuclear repulsion energy = 15.551664047094 - Numeric. integr. density = 10.000002854339 + Numeric. integr. density = 10.000002855804 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -1314,7 +1349,7 @@ task dft optimize 3 0.095598 1 O px 17 0.095616 2 H s 4 0.046299 1 O py 8 -0.042214 1 O py - Vector 3 Occ=2.000000D+00 E=-5.658919D-01 + Vector 3 Occ=2.000000D+00 E=-5.658918D-01 MO Center= 4.7D-02, -1.8D-01, -1.3D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1343,7 +1378,7 @@ task dft optimize 12 -0.082564 1 O dxz 10 0.034611 1 O dxx 15 -0.034567 1 O dzz - Vector 6 Occ=0.000000D+00 E= 9.617201D-02 + Vector 6 Occ=0.000000D+00 E= 9.617199D-02 MO Center= 2.7D-01, -4.1D-01, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1371,7 +1406,7 @@ task dft optimize 6 -0.965116 1 O s 8 -0.787126 1 O py 16 0.656726 2 H s 5 -0.590892 1 O pz 7 -0.436027 1 O px 2 -0.243585 1 O s - 3 0.214657 1 O px 18 -0.196107 3 H s + 3 0.214657 1 O px 18 -0.196108 3 H s Vector 9 Occ=0.000000D+00 E= 8.078150D-01 MO Center= -9.4D-04, -5.5D-03, 2.7D-03, r^2= 1.2D+00 @@ -1381,11 +1416,11 @@ task dft optimize 9 0.358853 1 O pz 5 -0.321962 1 O pz 11 -0.033564 1 O dxy - Vector 10 Occ=0.000000D+00 E= 8.604603D-01 + Vector 10 Occ=0.000000D+00 E= 8.604602D-01 MO Center= -4.3D-02, 2.0D-01, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.502393 1 O py 17 -1.073194 2 H s + 8 1.502393 1 O py 17 -1.073193 2 H s 18 0.939552 3 H s 19 0.775742 3 H s 9 0.518246 1 O pz 6 0.460716 1 O s 5 -0.307097 1 O pz 16 -0.305270 2 H s @@ -1395,9 +1430,9 @@ task dft optimize MO Center= 1.2D-01, -6.3D-01, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.933879 1 O s 19 -1.917445 3 H s - 8 -1.154456 1 O py 2 -0.932455 1 O s - 4 0.837839 1 O py 17 0.676200 2 H s + 6 1.933878 1 O s 19 -1.917445 3 H s + 8 -1.154456 1 O py 2 -0.932454 1 O s + 4 0.837839 1 O py 17 0.676201 2 H s 18 0.542026 3 H s 10 -0.299173 1 O dxx 14 0.277004 1 O dyz 15 -0.269647 1 O dzz @@ -1408,7 +1443,7 @@ task dft optimize 6 5.093082 1 O s 17 -2.799812 2 H s 2 -1.383134 1 O s 9 -0.930190 1 O pz 8 0.607967 1 O py 13 -0.603480 1 O dyy - 18 -0.580367 3 H s 16 -0.462373 2 H s + 18 -0.580366 3 H s 16 -0.462373 2 H s 15 -0.351977 1 O dzz 7 0.333985 1 O px Vector 13 Occ=0.000000D+00 E= 1.564712D+00 @@ -1419,7 +1454,7 @@ task dft optimize 14 -0.550088 1 O dyz 12 0.535180 1 O dxz 6 0.311499 1 O s 17 -0.235538 2 H s 11 0.189490 1 O dxy 10 -0.105302 1 O dxx - 2 -0.097945 1 O s 8 0.093740 1 O py + 2 -0.097945 1 O s 8 0.093739 1 O py Vector 14 Occ=0.000000D+00 E= 1.597409D+00 MO Center= 3.5D-02, 9.0D-02, -9.8D-02, r^2= 7.2D-01 @@ -1443,8 +1478,8 @@ task dft optimize MO Center= -9.3D-03, -8.9D-03, 2.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.263262 1 O dxz 15 0.528283 1 O dzz - 10 -0.525006 1 O dxx 11 -0.504110 1 O dxy + 12 1.263261 1 O dxz 15 0.528283 1 O dzz + 10 -0.525006 1 O dxx 11 -0.504111 1 O dxy 14 -0.172391 1 O dyz 3 0.051002 1 O px Vector 17 Occ=0.000000D+00 E= 2.733672D+00 @@ -1455,7 +1490,7 @@ task dft optimize 14 1.728701 1 O dyz 8 -0.907065 1 O py 9 -0.785116 1 O pz 10 -0.697081 1 O dxx 13 0.674202 1 O dyy 11 -0.647483 1 O dxy - 12 -0.595475 1 O dxz 19 -0.381952 3 H s + 12 -0.595475 1 O dxz 19 -0.381951 3 H s Vector 18 Occ=0.000000D+00 E= 3.665660D+00 MO Center= 2.8D-02, 5.8D-02, -7.8D-02, r^2= 1.1D+00 @@ -1480,13 +1515,13 @@ task dft optimize center of mass -------------- - x = 0.02983769 y = -0.03522285 z = -0.08148860 + x = 0.02983769 y = -0.03522285 z = -0.08148861 moments of inertia (a.u.) ------------------ - 2.473517757910 0.198815182704 0.351485244871 - 0.198815182704 1.087042968653 -0.519901176910 - 0.351485244871 -0.519901176910 1.644486769216 + 2.473517987632 0.198815239757 0.351485300464 + 0.198815239757 1.087043128648 -0.519901312502 + 0.351485300464 -0.519901312502 1.644486883585 Multipole analysis of the density --------------------------------- @@ -1502,7 +1537,7 @@ task dft optimize 2 2 0 0 -4.634576 -2.389245 -2.389245 0.143914 2 1 1 0 -0.069555 0.073249 0.073249 -0.216053 2 1 0 1 -0.312724 0.039742 0.039742 -0.392208 - 2 0 2 0 -3.598963 -2.562424 -2.562424 1.525886 + 2 0 2 0 -3.598963 -2.562425 -2.562425 1.525886 2 0 1 1 0.170724 -0.198217 -0.198217 0.567158 2 0 0 2 -3.891010 -2.480139 -2.480139 1.069267 @@ -1518,10 +1553,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -1555,16 +1590,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -1589,19 +1624,19 @@ task dft optimize ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.4126038406352726 6.3398124629068991E-002 - spring forces : -0.23611893451011376 0.90038379434606941 0.63365555645489557 - spring deriv : -1.1260384063527229 + spring length and energy : 1.4126039365965231 6.3398232685168615E-002 + spring forces : -0.23611915283060456 0.90038453375596716 0.63365612972887730 + spring deriv : -1.1260393659652279 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -74.54257396 -1.1D+00 0.43373 0.20436 0.19020 0.48597 1.1 +@ 1 -74.54257389 -1.1D+00 0.43374 0.20436 0.19020 0.48597 0.9 Restricting large step in mode 1 eval= 1.5D-01 step= 1.2D+00 new= 3.0D-01 @@ -1635,10 +1670,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -1672,53 +1707,53 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 1.1 - Time prior to 1st pass: 1.1 + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.5706924758 -9.04D+01 1.27D-02 5.35D-02 1.2 - d= 0,ls=0.0,diis 2 -74.5763688960 -5.68D-03 3.12D-03 7.50D-03 1.2 - d= 0,ls=0.0,diis 3 -74.5766947366 -3.26D-04 1.37D-03 3.45D-03 1.2 - d= 0,ls=0.0,diis 4 -74.5769569920 -2.62D-04 2.01D-04 4.21D-05 1.3 - d= 0,ls=0.0,diis 5 -74.5769607029 -3.71D-06 7.16D-06 3.70D-08 1.3 - d= 0,ls=0.0,diis 6 -74.5769607065 -3.62D-09 2.99D-07 1.19D-10 1.4 + d= 0,ls=0.0,diis 1 -74.5706925028 -9.04D+01 1.27D-02 5.35D-02 1.0 + d= 0,ls=0.0,diis 2 -74.5763689215 -5.68D-03 3.12D-03 7.50D-03 1.0 + d= 0,ls=0.0,diis 3 -74.5766947625 -3.26D-04 1.37D-03 3.45D-03 1.0 + d= 0,ls=0.0,diis 4 -74.5769570179 -2.62D-04 2.01D-04 4.21D-05 1.0 + d= 0,ls=0.0,diis 5 -74.5769607289 -3.71D-06 7.16D-06 3.70D-08 1.1 + d= 0,ls=0.0,diis 6 -74.5769607325 -3.62D-09 2.99D-07 1.19D-10 1.1 - Total DFT energy = -74.576960706501 - One electron energy = -132.533857921301 - Coulomb energy = 51.410725118620 - Exchange-Corr. energy = -9.326200170244 - Nuclear repulsion energy = 15.872372266425 + Total DFT energy = -74.576960732492 + One electron energy = -132.533857623034 + Coulomb energy = 51.410724967941 + Exchange-Corr. energy = -9.326200152336 + Nuclear repulsion energy = 15.872372074937 - Numeric. integr. density = 10.000001144056 + Numeric. integr. density = 10.000001147850 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -1758,7 +1793,7 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 5 0.539823 1 O pz 6 0.393767 1 O s 9 0.318783 1 O pz 2 0.199328 1 O s - 3 -0.191175 1 O px 4 0.169181 1 O py + 3 -0.191175 1 O px 4 0.169180 1 O py 7 -0.112902 1 O px 18 -0.111769 3 H s 8 0.098265 1 O py 16 -0.095707 2 H s @@ -1814,7 +1849,7 @@ task dft optimize Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.969209 1 O py 17 -1.536028 2 H s - 19 1.270240 3 H s 18 0.888034 3 H s + 19 1.270239 3 H s 18 0.888034 3 H s 16 -0.412699 2 H s 6 0.332475 1 O s 4 -0.328024 1 O py 5 -0.197506 1 O pz 14 0.125194 1 O dyz 15 -0.107275 1 O dzz @@ -1823,7 +1858,7 @@ task dft optimize MO Center= 6.4D-02, -6.0D-01, -1.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.781388 3 H s 6 -1.210616 1 O s + 19 1.781389 3 H s 6 -1.210617 1 O s 8 1.065737 1 O py 17 -0.891409 2 H s 4 -0.840579 1 O py 2 0.761819 1 O s 18 -0.695036 3 H s 15 0.323935 1 O dzz @@ -1863,7 +1898,7 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 12 1.009074 1 O dxz 15 -0.671604 1 O dzz 6 -0.618589 1 O s 10 0.569237 1 O dxx - 17 0.548322 2 H s 2 0.426807 1 O s + 17 0.548322 2 H s 2 0.426808 1 O s 13 0.253004 1 O dyy 8 -0.219281 1 O py 16 -0.217178 2 H s 5 -0.201709 1 O pz @@ -1908,13 +1943,13 @@ task dft optimize center of mass -------------- - x = 0.02283398 y = -0.04039550 z = -0.06470137 + x = 0.02283399 y = -0.04039550 z = -0.06470137 moments of inertia (a.u.) ------------------ - 2.339766390793 0.074587418081 0.216681217728 - 0.074587418081 0.688970564378 -0.229122122758 - 0.216681217728 -0.229122122758 1.804215815693 + 2.339766461648 0.074587534749 0.216681274786 + 0.074587534749 0.688970676860 -0.229122234550 + 0.216681274786 -0.229122234550 1.804215832988 Multipole analysis of the density --------------------------------- @@ -1932,11 +1967,11 @@ task dft optimize 2 1 0 1 -0.228979 0.006211 0.006211 -0.241401 2 0 2 0 -3.408804 -2.576029 -2.576029 1.743254 2 0 1 1 0.022261 -0.125895 -0.125895 0.274051 - 2 0 0 2 -4.051412 -2.366865 -2.366865 0.682318 + 2 0 0 2 -4.051412 -2.366865 -2.366865 0.682319 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3294312345358870 4.3309878315318491E-003 + spring length and energy : 1.3294312781696922 4.3310006735089246E-003 Line search: step= 0.79 grad=-1.3D-01 hess= 1.1D-01 energy= -74.572630 mode=downhill new step= 0.57 predicted energy= -74.578446 @@ -1955,7 +1990,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.20697805 -1.19542462 -0.58103664 + 3 H 1.0000 0.20697810 -1.19542466 -0.58103665 Atomic Mass ----------- @@ -1964,13 +1999,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.8134123071 + Effective nuclear repulsion energy (a.u.) 15.8134121085 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4439902214 -0.6953599736 -1.2423822853 + 0.4439902678 -0.6953600084 -1.2423822951 NWChem DFT Module @@ -2000,10 +2035,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -2037,50 +2072,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.5822413831 -9.04D+01 3.61D-03 4.37D-03 1.5 - d= 0,ls=0.0,diis 2 -74.5827113037 -4.70D-04 8.44D-04 5.00D-04 1.5 - d= 0,ls=0.0,diis 3 -74.5827281917 -1.69D-05 3.92D-04 2.84D-04 1.5 - d= 0,ls=0.0,diis 4 -74.5827498381 -2.16D-05 4.76D-05 2.46D-06 1.6 - d= 0,ls=0.0,diis 5 -74.5827500565 -2.18D-07 1.91D-06 2.17D-09 1.6 + d= 0,ls=0.0,diis 1 -74.5822414131 -9.04D+01 3.61D-03 4.37D-03 1.2 + d= 0,ls=0.0,diis 2 -74.5827113326 -4.70D-04 8.44D-04 5.00D-04 1.2 + d= 0,ls=0.0,diis 3 -74.5827282205 -1.69D-05 3.92D-04 2.84D-04 1.2 + d= 0,ls=0.0,diis 4 -74.5827498669 -2.16D-05 4.76D-05 2.46D-06 1.2 + d= 0,ls=0.0,diis 5 -74.5827500853 -2.18D-07 1.91D-06 2.17D-09 1.3 + d= 0,ls=0.0,diis 6 -74.5827500855 -2.07D-10 2.10D-07 6.11D-11 1.3 - Total DFT energy = -74.582750056491 - One electron energy = -132.433585906133 - Coulomb energy = 51.357166577208 - Exchange-Corr. energy = -9.319743034702 - Nuclear repulsion energy = 15.813412307137 + Total DFT energy = -74.582750085521 + One electron energy = -132.433538347448 + Coulomb energy = 51.357112911991 + Exchange-Corr. energy = -9.319736758516 + Nuclear repulsion energy = 15.813412108452 - Numeric. integr. density = 9.999998536442 + Numeric. integr. density = 9.999998544926 Total iterative time = 0.2s @@ -2096,76 +2132,76 @@ task dft optimize 1 0.989621 1 O s 6 0.035565 1 O s 2 0.033091 1 O s - Vector 2 Occ=2.000000D+00 E=-1.158505D+00 + Vector 2 Occ=2.000000D+00 E=-1.158504D+00 MO Center= 9.1D-02, 9.0D-03, -2.6D-01, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.422107 1 O s 16 0.330825 2 H s + 2 0.422107 1 O s 16 0.330826 2 H s 5 -0.250796 1 O pz 1 -0.226104 1 O s - 18 0.180848 3 H s 6 0.131184 1 O s - 17 0.093147 2 H s 3 0.089758 1 O px - 8 -0.040366 1 O py 4 0.029717 1 O py + 18 0.180848 3 H s 6 0.131185 1 O s + 17 0.093147 2 H s 3 0.089757 1 O px + 8 -0.040366 1 O py 4 0.029718 1 O py - Vector 3 Occ=2.000000D+00 E=-6.080143D-01 + Vector 3 Occ=2.000000D+00 E=-6.080131D-01 MO Center= 3.6D-02, -1.8D-01, -1.0D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.587508 1 O py 16 0.276203 2 H s + 4 0.587508 1 O py 16 0.276202 2 H s 18 -0.270773 3 H s 8 0.154039 1 O py - 5 -0.141845 1 O pz 6 -0.135915 1 O s + 5 -0.141844 1 O pz 6 -0.135916 1 O s 17 0.130063 2 H s 19 -0.129982 3 H s 14 -0.061537 1 O dyz 2 -0.056860 1 O s - Vector 4 Occ=2.000000D+00 E=-3.557342D-01 + Vector 4 Occ=2.000000D+00 E=-3.557345D-01 MO Center= -8.1D-02, 6.2D-02, 2.3D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.538837 1 O pz 6 0.407697 1 O s + 5 0.538837 1 O pz 6 0.407696 1 O s 9 0.313823 1 O pz 2 0.206676 1 O s 3 -0.192682 1 O px 4 0.148207 1 O py - 18 -0.112936 3 H s 7 -0.112220 1 O px - 16 -0.095910 2 H s 1 -0.094019 1 O s + 18 -0.112936 3 H s 7 -0.112221 1 O px + 16 -0.095911 2 H s 1 -0.094019 1 O s - Vector 5 Occ=2.000000D+00 E=-2.827042D-01 + Vector 5 Occ=2.000000D+00 E=-2.827037D-01 MO Center= 1.1D-02, -5.2D-03, -3.1D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.628257 1 O px 7 0.451784 1 O px 5 0.224790 1 O pz 9 0.161648 1 O pz - 12 -0.076835 1 O dxz 10 0.031515 1 O dxx + 12 -0.076835 1 O dxz 10 0.031514 1 O dxx 15 -0.031526 1 O dzz - Vector 6 Occ=0.000000D+00 E= 1.085545D-01 + Vector 6 Occ=0.000000D+00 E= 1.085551D-01 MO Center= 2.3D-01, -4.4D-01, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.873730 1 O s 19 -1.339885 3 H s - 17 -1.076121 2 H s 8 -0.238621 1 O py - 9 -0.204127 1 O pz 4 -0.128172 1 O py + 6 1.873733 1 O s 19 -1.339881 3 H s + 17 -1.076129 2 H s 8 -0.238619 1 O py + 9 -0.204128 1 O pz 4 -0.128171 1 O py 1 -0.111190 1 O s 5 -0.100332 1 O pz 2 0.095079 1 O s 10 -0.086494 1 O dxx - Vector 7 Occ=0.000000D+00 E= 2.230536D-01 + Vector 7 Occ=0.000000D+00 E= 2.230539D-01 MO Center= 2.1D-01, 4.2D-02, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.874345 2 H s 19 -2.094738 3 H s - 6 -0.866512 1 O s 8 -0.757251 1 O py - 4 -0.298673 1 O py 9 0.105657 1 O pz - 14 0.058088 1 O dyz 13 0.046334 1 O dyy + 17 2.874342 2 H s 19 -2.094742 3 H s + 6 -0.866507 1 O s 8 -0.757251 1 O py + 4 -0.298674 1 O py 9 0.105657 1 O pz + 14 0.058088 1 O dyz 13 0.046333 1 O dyy 10 0.044736 1 O dxx 18 -0.040194 3 H s Vector 8 Occ=0.000000D+00 E= 7.294919D-01 MO Center= -1.2D-01, -9.3D-02, 3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.294540 1 O pz 17 1.257731 2 H s - 6 -0.886476 1 O s 5 -0.633727 1 O pz - 16 0.604981 2 H s 8 -0.593400 1 O py - 7 -0.463640 1 O px 2 -0.258514 1 O s + 9 1.294539 1 O pz 17 1.257727 2 H s + 6 -0.886470 1 O s 5 -0.633728 1 O pz + 16 0.604981 2 H s 8 -0.593398 1 O py + 7 -0.463640 1 O px 2 -0.258516 1 O s 19 -0.255929 3 H s 3 0.226694 1 O px - Vector 9 Occ=0.000000D+00 E= 8.078050D-01 + Vector 9 Occ=0.000000D+00 E= 8.078053D-01 MO Center= -1.2D-03, -5.3D-03, 3.3D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2173,99 +2209,99 @@ task dft optimize 9 0.354126 1 O pz 5 -0.317470 1 O pz 11 -0.032495 1 O dxy - Vector 10 Occ=0.000000D+00 E= 8.763179D-01 + Vector 10 Occ=0.000000D+00 E= 8.763181D-01 MO Center= -3.4D-02, 1.8D-01, 9.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.863315 1 O py 17 -1.429050 2 H s - 19 1.157830 3 H s 18 0.902221 3 H s - 16 -0.392660 2 H s 6 0.368517 1 O s - 4 -0.305616 1 O py 5 -0.231907 1 O pz - 9 0.209554 1 O pz 14 0.141991 1 O dyz + 8 1.863316 1 O py 17 -1.429056 2 H s + 19 1.157831 3 H s 18 0.902220 3 H s + 16 -0.392661 2 H s 6 0.368525 1 O s + 4 -0.305617 1 O py 5 -0.231907 1 O pz + 9 0.209551 1 O pz 14 0.141991 1 O dyz - Vector 11 Occ=0.000000D+00 E= 1.177601D+00 + Vector 11 Occ=0.000000D+00 E= 1.177602D+00 MO Center= 8.0D-02, -6.3D-01, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.845852 1 O s 19 -1.855076 3 H s - 8 -1.066404 1 O py 2 -0.923485 1 O s - 4 0.832459 1 O py 17 0.639661 2 H s - 18 0.618065 3 H s 15 -0.329989 1 O dzz - 10 -0.324130 1 O dxx 14 0.322531 1 O dyz + 6 1.845856 1 O s 19 -1.855075 3 H s + 8 -1.066403 1 O py 2 -0.923485 1 O s + 4 0.832459 1 O py 17 0.639659 2 H s + 18 0.618065 3 H s 15 -0.329990 1 O dzz + 10 -0.324131 1 O dxx 14 0.322532 1 O dyz - Vector 12 Occ=0.000000D+00 E= 1.255614D+00 + Vector 12 Occ=0.000000D+00 E= 1.255615D+00 MO Center= 1.1D-01, 1.9D-01, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.084701 1 O s 17 -2.560411 2 H s - 2 -1.364518 1 O s 9 -0.875392 1 O pz - 13 -0.683156 1 O dyy 18 -0.539335 3 H s - 16 -0.491239 2 H s 8 0.428836 1 O py - 7 0.313543 1 O px 15 -0.272508 1 O dzz + 2 -1.364518 1 O s 9 -0.875393 1 O pz + 13 -0.683156 1 O dyy 18 -0.539336 3 H s + 16 -0.491239 2 H s 8 0.428835 1 O py + 7 0.313544 1 O px 15 -0.272508 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.550271D+00 MO Center= 2.3D-02, 1.2D-01, -6.3D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.454831 1 O s 14 -1.125437 1 O dyz - 17 -1.091265 2 H s 2 -0.646196 1 O s - 13 0.509854 1 O dyy 15 -0.448834 1 O dzz - 11 0.404002 1 O dxy 8 0.366725 1 O py + 6 1.454827 1 O s 14 -1.125437 1 O dyz + 17 -1.091262 2 H s 2 -0.646195 1 O s + 13 0.509855 1 O dyy 15 -0.448834 1 O dzz + 11 0.404002 1 O dxy 8 0.366724 1 O py 10 -0.364571 1 O dxx 9 -0.274416 1 O pz - Vector 14 Occ=0.000000D+00 E= 1.615696D+00 + Vector 14 Occ=0.000000D+00 E= 1.615697D+00 MO Center= 8.7D-03, 2.4D-02, -2.4D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.997296 1 O dxz 6 -0.770071 1 O s - 17 0.677444 2 H s 15 -0.638891 1 O dzz - 10 0.576211 1 O dxx 2 0.501760 1 O s + 12 0.997296 1 O dxz 6 -0.770074 1 O s + 17 0.677445 2 H s 15 -0.638890 1 O dzz + 10 0.576212 1 O dxx 2 0.501761 1 O s 8 -0.263219 1 O py 16 -0.246433 2 H s - 13 0.243678 1 O dyy 5 -0.225667 1 O pz + 13 0.243678 1 O dyy 5 -0.225666 1 O pz Vector 15 Occ=0.000000D+00 E= 1.625333D+00 MO Center= 2.4D-04, 7.9D-03, -6.5D-04, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.624123 1 O dxy 14 0.581226 1 O dyz - 12 -0.116500 1 O dxz 10 0.049231 1 O dxx - 15 -0.047987 1 O dzz + 12 -0.116501 1 O dxz 10 0.049231 1 O dxx + 15 -0.047986 1 O dzz - Vector 16 Occ=0.000000D+00 E= 1.659897D+00 + Vector 16 Occ=0.000000D+00 E= 1.659898D+00 MO Center= -1.0D-02, 2.6D-03, 2.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.331496 1 O dxz 10 -0.546227 1 O dxx 15 0.546336 1 O dzz 11 0.143072 1 O dxy - 14 0.049871 1 O dyz 3 0.046615 1 O px + 14 0.049871 1 O dyz 3 0.046614 1 O px Vector 17 Occ=0.000000D+00 E= 2.824744D+00 MO Center= 1.3D-02, -5.5D-02, -3.6D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.314602 3 H s 6 -2.024606 1 O s - 14 -1.449590 1 O dyz 8 1.105639 1 O py - 13 -0.995260 1 O dyy 10 0.756961 1 O dxx - 9 0.649598 1 O pz 11 0.515867 1 O dxy + 18 2.314602 3 H s 6 -2.024603 1 O s + 14 -1.449591 1 O dyz 8 1.105639 1 O py + 13 -0.995261 1 O dyy 10 0.756960 1 O dxx + 9 0.649597 1 O pz 11 0.515867 1 O dxy 19 0.512371 3 H s 12 0.399080 1 O dxz Vector 18 Occ=0.000000D+00 E= 3.695330D+00 MO Center= 2.6D-02, 7.2D-02, -7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.783298 1 O s 13 -1.804547 1 O dyy - 10 -1.770246 1 O dxx 17 -1.763453 2 H s + 6 5.783298 1 O s 13 -1.804546 1 O dyy + 10 -1.770247 1 O dxx 17 -1.763453 2 H s 15 -1.610179 1 O dzz 9 -0.640630 1 O pz - 16 -0.557173 2 H s 19 -0.520363 3 H s - 1 -0.510578 1 O s 14 -0.463870 1 O dyz + 16 -0.557172 2 H s 19 -0.520363 3 H s + 1 -0.510578 1 O s 14 -0.463869 1 O dyz - Vector 19 Occ=0.000000D+00 E= 4.799841D+00 + Vector 19 Occ=0.000000D+00 E= 4.799842D+00 MO Center= -2.8D-02, -5.5D-02, 7.8D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.673290 2 H s 14 2.002407 1 O dyz 2 -1.784712 1 O s 5 1.317952 1 O pz - 6 -1.238523 1 O s 8 -1.167180 1 O py + 6 -1.238524 1 O s 8 -1.167180 1 O py 15 -1.054515 1 O dzz 9 1.043726 1 O pz 4 -0.977495 1 O py 17 0.958487 2 H s @@ -2276,9 +2312,9 @@ task dft optimize moments of inertia (a.u.) ------------------ - 2.358974031639 0.112502838152 0.248068420492 - 0.112502838152 0.782671340706 -0.317997124044 - 0.248068420492 -0.317997124044 1.753647520914 + 2.358974122907 0.112502898606 0.248068446201 + 0.112502898606 0.782671367831 -0.317997153409 + 0.248068446201 -0.317997153409 1.753647619113 Multipole analysis of the density --------------------------------- @@ -2287,16 +2323,16 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.227621 -0.108184 -0.108184 0.443990 - 1 0 1 0 -0.268439 0.213461 0.213461 -0.695360 - 1 0 0 1 -0.636747 0.302818 0.302818 -1.242382 + 1 1 0 0 0.227622 -0.108184 -0.108184 0.443990 + 1 0 1 0 -0.268441 0.213459 0.213459 -0.695360 + 1 0 0 1 -0.636749 0.302817 0.302817 -1.242382 - 2 2 0 0 -4.618328 -2.358671 -2.358671 0.099015 + 2 2 0 0 -4.618329 -2.358672 -2.358672 0.099015 2 1 1 0 -0.024472 0.052217 0.052217 -0.128905 2 1 0 1 -0.249624 0.013692 0.013692 -0.277009 - 2 0 2 0 -3.457072 -2.568089 -2.568089 1.679105 + 2 0 2 0 -3.457073 -2.568089 -2.568089 1.679105 2 0 1 1 0.071075 -0.146398 -0.146398 0.363870 - 2 0 0 2 -4.009807 -2.392394 -2.392394 0.774982 + 2 0 0 2 -4.009808 -2.392395 -2.392395 0.774982 General Information @@ -2310,10 +2346,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -2347,16 +2383,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -2376,24 +2412,24 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.206978 -1.195425 -0.581037 -0.086341 0.630702 0.242663 + 3 H 0.206978 -1.195425 -0.581037 -0.086341 0.630701 0.242663 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3451704412923673 1.0201843832735879E-002 - spring forces : -6.9502641707030494E-002 0.40142019273786778 0.19511045157232049 - spring deriv : -0.45170441292367025 + spring length and energy : 1.3451704836035190 1.0201862944878768E-002 + spring forces : -6.9502720199162885E-002 0.40142056781453733 0.19511063148364477 + spring deriv : -0.45170483603518718 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -74.57254821 -3.0D-02 0.22928 0.07826 0.08031 0.21388 1.7 +@ 2 -74.57254822 -3.0D-02 0.22928 0.07825 0.08031 0.21388 1.4 @@ -2424,10 +2460,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -2461,50 +2497,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.5949917385 -9.03D+01 3.70D-03 4.55D-03 1.8 - d= 0,ls=0.0,diis 2 -74.5955565695 -5.65D-04 4.26D-04 1.14D-04 1.8 - d= 0,ls=0.0,diis 3 -74.5955634239 -6.85D-06 1.82D-04 3.88D-05 1.9 - d= 0,ls=0.0,diis 4 -74.5955663396 -2.92D-06 4.60D-05 4.33D-06 1.9 - d= 0,ls=0.0,diis 5 -74.5955666737 -3.34D-07 8.78D-07 4.90D-10 1.9 + d= 0,ls=0.0,diis 1 -74.5949917622 -9.03D+01 3.70D-03 4.55D-03 1.4 + d= 0,ls=0.0,diis 2 -74.5955565808 -5.65D-04 4.26D-04 1.14D-04 1.5 + d= 0,ls=0.0,diis 3 -74.5955634328 -6.85D-06 1.82D-04 3.88D-05 1.5 + d= 0,ls=0.0,diis 4 -74.5955663480 -2.92D-06 4.60D-05 4.33D-06 1.5 + d= 0,ls=0.0,diis 5 -74.5955666820 -3.34D-07 8.78D-07 4.90D-10 1.5 + d= 0,ls=0.0,diis 6 -74.5955666820 -4.04D-11 1.79D-07 3.43D-11 1.5 - Total DFT energy = -74.595566673716 - One electron energy = -132.336415535972 - Coulomb energy = 51.314761976598 - Exchange-Corr. energy = -9.314701182481 - Nuclear repulsion energy = 15.740788068138 + Total DFT energy = -74.595566682025 + One electron energy = -132.336417129834 + Coulomb energy = 51.314763852167 + Exchange-Corr. energy = -9.314701403851 + Nuclear repulsion energy = 15.740787999493 - Numeric. integr. density = 9.999999764824 + Numeric. integr. density = 9.999999765807 Total iterative time = 0.2s @@ -2524,57 +2561,57 @@ task dft optimize MO Center= 9.4D-02, 1.1D-02, -2.5D-01, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.423837 1 O s 16 0.332447 2 H s + 2 0.423837 1 O s 16 0.332446 2 H s 5 -0.242639 1 O pz 1 -0.227481 1 O s 18 0.176152 3 H s 6 0.140778 1 O s - 17 0.093761 2 H s 3 0.092338 1 O px - 8 -0.042323 1 O py 4 0.030941 1 O py + 17 0.093761 2 H s 3 0.092339 1 O px + 8 -0.042323 1 O py 4 0.030940 1 O py - Vector 3 Occ=2.000000D+00 E=-6.176285D-01 + Vector 3 Occ=2.000000D+00 E=-6.176292D-01 MO Center= 4.1D-02, -1.9D-01, -8.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.580210 1 O py 16 0.275449 2 H s + 4 0.580210 1 O py 16 0.275450 2 H s 18 -0.272201 3 H s 5 -0.162413 1 O pz - 8 0.147372 1 O py 6 -0.139977 1 O s + 8 0.147372 1 O py 6 -0.139976 1 O s 19 -0.127685 3 H s 17 0.126610 2 H s 2 -0.061650 1 O s 14 -0.055781 1 O dyz - Vector 4 Occ=2.000000D+00 E=-3.498251D-01 + Vector 4 Occ=2.000000D+00 E=-3.498249D-01 MO Center= -8.6D-02, 6.7D-02, 2.2D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.531965 1 O pz 6 0.395826 1 O s - 9 0.314436 1 O pz 3 -0.210720 1 O px + 9 0.314436 1 O pz 3 -0.210718 1 O px 2 0.199690 1 O s 4 0.166647 1 O py - 7 -0.124504 1 O px 18 -0.113104 3 H s - 8 0.097114 1 O py 16 -0.095742 2 H s + 7 -0.124503 1 O px 18 -0.113104 3 H s + 8 0.097114 1 O py 16 -0.095741 2 H s - Vector 5 Occ=2.000000D+00 E=-2.814448D-01 + Vector 5 Occ=2.000000D+00 E=-2.814450D-01 MO Center= 1.2D-02, -5.7D-03, -2.9D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.621999 1 O px 7 0.448082 1 O px - 5 0.239508 1 O pz 9 0.172539 1 O pz + 3 0.622000 1 O px 7 0.448082 1 O px + 5 0.239507 1 O pz 9 0.172538 1 O pz 12 -0.070225 1 O dxz 10 0.032413 1 O dxx 15 -0.031847 1 O dzz - Vector 6 Occ=0.000000D+00 E= 1.102485D-01 + Vector 6 Occ=0.000000D+00 E= 1.102482D-01 MO Center= 2.4D-01, -4.8D-01, -5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.878981 1 O s 19 -1.351450 3 H s - 17 -1.073082 2 H s 8 -0.249054 1 O py - 9 -0.187466 1 O pz 4 -0.134092 1 O py + 6 1.878978 1 O s 19 -1.351455 3 H s + 17 -1.073074 2 H s 8 -0.249055 1 O py + 9 -0.187465 1 O pz 4 -0.134093 1 O py 1 -0.111778 1 O s 2 0.095546 1 O s - 5 -0.091072 1 O pz 10 -0.085834 1 O dxx + 5 -0.091072 1 O pz 10 -0.085833 1 O dxx Vector 7 Occ=0.000000D+00 E= 2.204156D-01 MO Center= 2.2D-01, 3.7D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.819889 2 H s 19 -2.021540 3 H s - 6 -0.875441 1 O s 8 -0.751899 1 O py + 17 2.819891 2 H s 19 -2.021536 3 H s + 6 -0.875446 1 O s 8 -0.751898 1 O py 4 -0.296120 1 O py 9 0.136435 1 O pz 14 0.057046 1 O dyz 5 0.048408 1 O pz 13 0.048472 1 O dyy 10 0.046236 1 O dxx @@ -2583,76 +2620,76 @@ task dft optimize MO Center= -1.2D-01, -7.7D-02, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.297300 1 O pz 17 1.239753 2 H s - 6 -0.863259 1 O s 5 -0.635309 1 O pz - 16 0.592505 2 H s 8 -0.553203 1 O py - 7 -0.480018 1 O px 19 -0.267297 3 H s - 2 -0.257433 1 O s 3 0.247956 1 O px + 9 1.297300 1 O pz 17 1.239756 2 H s + 6 -0.863262 1 O s 5 -0.635309 1 O pz + 16 0.592506 2 H s 8 -0.553205 1 O py + 7 -0.480017 1 O px 19 -0.267298 3 H s + 2 -0.257432 1 O s 3 0.247955 1 O px - Vector 9 Occ=0.000000D+00 E= 8.081621D-01 + Vector 9 Occ=0.000000D+00 E= 8.081620D-01 MO Center= -1.1D-03, -5.5D-03, 3.4D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.980173 1 O px 3 -0.879266 1 O px - 9 0.377426 1 O pz 5 -0.338570 1 O pz - 8 0.034585 1 O py 11 -0.033930 1 O dxy + 7 0.980174 1 O px 3 -0.879266 1 O px + 9 0.377425 1 O pz 5 -0.338569 1 O pz + 8 0.034586 1 O py 11 -0.033930 1 O dxy 4 -0.031025 1 O py Vector 10 Occ=0.000000D+00 E= 8.819858D-01 MO Center= -3.8D-02, 1.7D-01, 8.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.893221 1 O py 17 -1.428113 2 H s - 19 1.141539 3 H s 18 0.905422 3 H s - 16 -0.390823 2 H s 6 0.356574 1 O s - 4 -0.312676 1 O py 5 -0.211341 1 O pz + 8 1.893220 1 O py 17 -1.428108 2 H s + 19 1.141538 3 H s 18 0.905423 3 H s + 16 -0.390822 2 H s 6 0.356568 1 O s + 4 -0.312675 1 O py 5 -0.211341 1 O pz 14 0.128624 1 O dyz 15 -0.116289 1 O dzz - Vector 11 Occ=0.000000D+00 E= 1.169417D+00 + Vector 11 Occ=0.000000D+00 E= 1.169416D+00 MO Center= 9.2D-02, -6.0D-01, -1.8D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.787907 3 H s 8 1.112335 1 O py - 6 -1.061800 1 O s 17 -0.972043 2 H s - 4 -0.849911 1 O py 2 0.722299 1 O s - 18 -0.699087 3 H s 15 0.305856 1 O dzz - 10 0.291039 1 O dxx 14 -0.262005 1 O dyz + 19 1.787909 3 H s 8 1.112335 1 O py + 6 -1.061808 1 O s 17 -0.972040 2 H s + 4 -0.849911 1 O py 2 0.722301 1 O s + 18 -0.699086 3 H s 15 0.305857 1 O dzz + 10 0.291039 1 O dxx 14 -0.262004 1 O dyz Vector 12 Occ=0.000000D+00 E= 1.245279D+00 MO Center= 1.2D-01, 1.3D-01, -3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.256231 1 O s 17 -2.395792 2 H s - 2 -1.461260 1 O s 9 -0.844301 1 O pz - 13 -0.676834 1 O dyy 16 -0.518332 2 H s - 18 -0.432425 3 H s 19 -0.391911 3 H s - 7 0.316369 1 O px 15 -0.306786 1 O dzz + 6 5.256228 1 O s 17 -2.395794 2 H s + 2 -1.461258 1 O s 9 -0.844301 1 O pz + 13 -0.676834 1 O dyy 16 -0.518333 2 H s + 18 -0.432426 3 H s 19 -0.391907 3 H s + 7 0.316368 1 O px 15 -0.306785 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.545747D+00 MO Center= 3.1D-02, 1.4D-01, -9.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.699580 1 O s 17 -1.242434 2 H s - 14 -1.214909 1 O dyz 2 -0.745509 1 O s - 11 0.412911 1 O dxy 8 0.403623 1 O py - 10 -0.395706 1 O dxx 13 0.392445 1 O dyy - 15 -0.349464 1 O dzz 9 -0.325850 1 O pz + 6 1.699583 1 O s 17 -1.242436 2 H s + 14 -1.214909 1 O dyz 2 -0.745510 1 O s + 11 0.412911 1 O dxy 8 0.403625 1 O py + 10 -0.395706 1 O dxx 13 0.392444 1 O dyy + 15 -0.349464 1 O dzz 9 -0.325851 1 O pz Vector 14 Occ=0.000000D+00 E= 1.621220D+00 - MO Center= 1.8D-04, 6.6D-03, -1.1D-03, r^2= 6.1D-01 + MO Center= 1.7D-04, 6.6D-03, -1.1D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.595711 1 O dxy 14 0.604869 1 O dyz - 12 -0.238999 1 O dxz 15 -0.098254 1 O dzz - 13 0.056252 1 O dyy 10 0.042001 1 O dxx + 12 -0.238997 1 O dxz 15 -0.098257 1 O dzz + 13 0.056253 1 O dyy 10 0.042004 1 O dxx Vector 15 Occ=0.000000D+00 E= 1.625799D+00 MO Center= 2.7D-03, 1.6D-02, -8.5D-03, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.070468 1 O dxz 15 -0.646743 1 O dzz - 6 -0.625182 1 O s 17 0.558599 2 H s - 10 0.534427 1 O dxx 2 0.427702 1 O s + 12 1.070469 1 O dxz 15 -0.646743 1 O dzz + 6 -0.625181 1 O s 17 0.558599 2 H s + 10 0.534426 1 O dxx 2 0.427701 1 O s 13 0.263554 1 O dyy 8 -0.225457 1 O py 16 -0.221139 2 H s 5 -0.202112 1 O pz @@ -2660,28 +2697,28 @@ task dft optimize MO Center= -1.1D-02, 4.6D-03, 2.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.260108 1 O dxz 10 -0.580164 1 O dxx - 15 0.571237 1 O dzz 11 0.232527 1 O dxy + 12 1.260107 1 O dxz 10 -0.580164 1 O dxx + 15 0.571237 1 O dzz 11 0.232529 1 O dxy 14 0.149766 1 O dyz 3 0.043664 1 O px Vector 17 Occ=0.000000D+00 E= 2.802201D+00 MO Center= 1.5D-02, -6.2D-02, -3.4D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.271199 3 H s 6 -1.986201 1 O s + 18 2.271199 3 H s 6 -1.986203 1 O s 14 -1.215742 1 O dyz 8 1.131155 1 O py - 13 -1.086150 1 O dyy 10 0.745098 1 O dxx - 11 0.603430 1 O dxy 9 0.555204 1 O pz + 13 -1.086150 1 O dyy 10 0.745099 1 O dxx + 11 0.603431 1 O dxy 9 0.555204 1 O pz 19 0.503438 3 H s 12 0.391126 1 O dxz Vector 18 Occ=0.000000D+00 E= 3.702579D+00 MO Center= 2.5D-02, 7.3D-02, -7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.799996 1 O s 13 -1.822225 1 O dyy + 6 5.799995 1 O s 13 -1.822226 1 O dyy 17 -1.780363 2 H s 10 -1.771028 1 O dxx 15 -1.601493 1 O dzz 9 -0.636136 1 O pz - 16 -0.557037 2 H s 19 -0.519329 3 H s + 16 -0.557036 2 H s 19 -0.519329 3 H s 1 -0.511133 1 O s 14 -0.453848 1 O dyz Vector 19 Occ=0.000000D+00 E= 4.816065D+00 @@ -2691,7 +2728,7 @@ task dft optimize 16 4.682026 2 H s 14 1.999919 1 O dyz 2 -1.797807 1 O s 5 1.319266 1 O pz 8 -1.209507 1 O py 6 -1.185043 1 O s - 15 -1.077673 1 O dzz 9 1.058694 1 O pz + 15 -1.077672 1 O dzz 9 1.058694 1 O pz 4 -0.976383 1 O py 17 0.971443 2 H s @@ -2701,9 +2738,9 @@ task dft optimize moments of inertia (a.u.) ------------------ - 2.388790340770 0.154225740521 0.244060561849 - 0.154225740521 0.711463071697 -0.237710577283 - 0.244060561849 -0.237710577283 1.876166541073 + 2.388790367045 0.154225785859 0.244060558499 + 0.154225785859 0.711463015749 -0.237710498225 + 0.244060558499 -0.237710498225 1.876166648998 Multipole analysis of the density --------------------------------- @@ -2712,20 +2749,20 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.242295 -0.114517 -0.114517 0.471328 - 1 0 1 0 -0.292936 0.224734 0.224734 -0.742404 + 1 1 0 0 0.242294 -0.114517 -0.114517 0.471328 + 1 0 1 0 -0.292933 0.224735 0.224735 -0.742404 1 0 0 1 -0.602395 0.276807 0.276807 -1.156010 - 2 2 0 0 -4.612484 -2.361781 -2.361781 0.111079 + 2 2 0 0 -4.612483 -2.361781 -2.361781 0.111079 2 1 1 0 -0.053589 0.059510 0.059510 -0.172609 2 1 0 1 -0.247598 0.012528 0.012528 -0.272655 - 2 0 2 0 -3.403216 -2.598505 -2.598505 1.793794 + 2 0 2 0 -3.403215 -2.598505 -2.598505 1.793794 2 0 1 1 0.019448 -0.132221 -0.132221 0.283889 - 2 0 0 2 -4.068483 -2.375277 -2.375277 0.682071 + 2 0 0 2 -4.068482 -2.375276 -2.375276 0.682071 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3576911675993173 1.6641354094862434E-002 + spring length and energy : 1.3576911799115163 1.6641361197914574E-002 Line search: step= 1.00 grad=-7.1D-03 hess= 7.6D-04 energy= -74.578925 mode=restrict new step= 4.00 predicted energy= -74.588909 @@ -2744,7 +2781,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.31632910 -1.38360160 -0.23554629 + 3 H 1.0000 0.31632908 -1.38360165 -0.23554594 Atomic Mass ----------- @@ -2753,13 +2790,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.3550609836 + Effective nuclear repulsion energy (a.u.) 15.3550609874 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5533412660 -0.8835369478 -0.8968919373 + 0.5533412495 -0.8835370004 -0.8968915904 NWChem DFT Module @@ -2789,10 +2826,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -2826,53 +2863,53 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 2.0 - Time prior to 1st pass: 2.0 + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6406329964 -9.00D+01 1.08D-02 4.00D-02 2.0 - d= 0,ls=0.0,diis 2 -74.6454628802 -4.83D-03 2.63D-03 4.27D-03 2.1 - d= 0,ls=0.0,diis 3 -74.6455831233 -1.20D-04 1.22D-03 2.93D-03 2.1 - d= 0,ls=0.0,diis 4 -74.6458146480 -2.32D-04 1.05D-04 1.79D-05 2.1 - d= 0,ls=0.0,diis 5 -74.6458161215 -1.47D-06 2.27D-06 4.11D-09 2.2 - d= 0,ls=0.0,diis 6 -74.6458161219 -3.76D-10 4.27D-07 1.99D-10 2.2 + d= 0,ls=0.0,diis 1 -74.6406329623 -9.00D+01 1.08D-02 4.00D-02 1.6 + d= 0,ls=0.0,diis 2 -74.6454628776 -4.83D-03 2.63D-03 4.27D-03 1.6 + d= 0,ls=0.0,diis 3 -74.6455831266 -1.20D-04 1.22D-03 2.93D-03 1.7 + d= 0,ls=0.0,diis 4 -74.6458146508 -2.32D-04 1.05D-04 1.79D-05 1.7 + d= 0,ls=0.0,diis 5 -74.6458161243 -1.47D-06 2.27D-06 4.11D-09 1.7 + d= 0,ls=0.0,diis 6 -74.6458161247 -3.76D-10 4.27D-07 1.99D-10 1.8 - Total DFT energy = -74.645816121856 - One electron energy = -131.769174264047 - Coulomb energy = 51.051262698340 - Exchange-Corr. energy = -9.282965539732 - Nuclear repulsion energy = 15.355060983583 + Total DFT energy = -74.645816124702 + One electron energy = -131.769174286627 + Coulomb energy = 51.051262717195 + Exchange-Corr. energy = -9.282965542718 + Nuclear repulsion energy = 15.355060987447 - Numeric. integr. density = 9.999998456987 + Numeric. integr. density = 9.999998487503 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -2896,7 +2933,7 @@ task dft optimize 3 0.097750 1 O px 17 0.098011 2 H s 8 -0.052332 1 O py 4 0.046827 1 O py - Vector 3 Occ=2.000000D+00 E=-6.327187D-01 + Vector 3 Occ=2.000000D+00 E=-6.327188D-01 MO Center= 5.5D-02, -2.4D-01, -4.2D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2946,14 +2983,14 @@ task dft optimize 5 0.082863 1 O pz 18 -0.061081 3 H s 10 0.055713 1 O dxx 13 0.055273 1 O dyy - Vector 8 Occ=0.000000D+00 E= 7.458503D-01 + Vector 8 Occ=0.000000D+00 E= 7.458504D-01 MO Center= -1.4D-01, -4.2D-02, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.284804 1 O pz 17 1.183105 2 H s 6 -0.798576 1 O s 5 -0.626689 1 O pz 16 0.559637 2 H s 7 -0.536097 1 O px - 8 -0.462050 1 O py 3 0.318283 1 O px + 8 -0.462049 1 O py 3 0.318283 1 O px 19 -0.289108 3 H s 2 -0.251211 1 O s Vector 9 Occ=0.000000D+00 E= 8.094161D-01 @@ -2965,11 +3002,11 @@ task dft optimize 8 0.139794 1 O py 4 -0.125709 1 O py 11 -0.039200 1 O dxy - Vector 10 Occ=0.000000D+00 E= 8.965694D-01 + Vector 10 Occ=0.000000D+00 E= 8.965695D-01 MO Center= -3.7D-02, 1.2D-01, 4.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.796178 1 O py 17 -1.219227 2 H s + 8 1.796178 1 O py 17 -1.219228 2 H s 18 0.975419 3 H s 19 0.870582 3 H s 16 -0.332137 2 H s 4 -0.281326 1 O py 6 0.267600 1 O s 7 -0.203660 1 O px @@ -2981,17 +3018,17 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 17 1.608580 2 H s 19 -1.605719 3 H s 8 -1.254958 1 O py 4 0.817676 1 O py - 18 0.745950 3 H s 6 -0.550540 1 O s + 18 0.745950 3 H s 6 -0.550542 1 O s 9 0.436086 1 O pz 16 0.309637 2 H s - 2 -0.297765 1 O s 13 0.256140 1 O dyy + 2 -0.297765 1 O s 13 0.256141 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.228610D+00 MO Center= 1.2D-01, -6.1D-02, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.183523 1 O s 17 -1.998488 2 H s - 2 -1.550783 1 O s 19 -0.809014 3 H s - 9 -0.657111 1 O pz 13 -0.573088 1 O dyy + 6 5.183523 1 O s 17 -1.998487 2 H s + 2 -1.550783 1 O s 19 -0.809015 3 H s + 9 -0.657111 1 O pz 13 -0.573087 1 O dyy 16 -0.522016 2 H s 15 -0.405728 1 O dzz 14 0.323841 1 O dyz 7 0.317541 1 O px @@ -2999,7 +3036,7 @@ task dft optimize MO Center= 4.8D-02, 1.7D-01, -1.6D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.167885 1 O s 17 -1.491486 2 H s + 6 2.167885 1 O s 17 -1.491487 2 H s 14 -1.298042 1 O dyz 2 -0.917106 1 O s 11 0.458972 1 O dxy 8 0.438178 1 O py 9 -0.429851 1 O pz 10 -0.427339 1 O dxx @@ -3027,7 +3064,7 @@ task dft optimize MO Center= -1.2D-02, 7.8D-03, 2.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.990089 1 O dxz 10 -0.686288 1 O dxx + 12 0.990089 1 O dxz 10 -0.686289 1 O dxx 15 0.618030 1 O dzz 14 0.411337 1 O dyz 11 0.357735 1 O dxy 13 0.068258 1 O dyy 3 0.034655 1 O px @@ -3039,7 +3076,7 @@ task dft optimize 18 2.032166 3 H s 6 -1.774284 1 O s 13 -1.213482 1 O dyy 8 1.124720 1 O py 11 0.821208 1 O dxy 10 0.692547 1 O dxx - 15 0.595183 1 O dzz 14 -0.462034 1 O dyz + 15 0.595184 1 O dzz 14 -0.462033 1 O dyz 19 0.416673 3 H s 16 0.320774 2 H s Vector 18 Occ=0.000000D+00 E= 3.715126D+00 @@ -3059,19 +3096,19 @@ task dft optimize 16 4.711691 2 H s 14 1.933768 1 O dyz 2 -1.836383 1 O s 5 1.328178 1 O pz 8 -1.261307 1 O py 9 1.133386 1 O pz - 15 -1.128323 1 O dzz 6 -1.109935 1 O s + 15 -1.128323 1 O dzz 6 -1.109934 1 O s 17 0.983516 2 H s 4 -0.958280 1 O py center of mass -------------- - x = 0.03096357 y = -0.04944047 z = -0.05018779 + x = 0.03096356 y = -0.04944048 z = -0.05018777 moments of inertia (a.u.) ------------------ - 2.588681811554 0.294077872887 0.205078418189 - 0.294077872887 0.591545452979 0.049540770768 - 0.205078418189 0.049540770768 2.277524252715 + 2.588681823513 0.294077865823 0.205078315334 + 0.294077865823 0.591545313870 0.049541227384 + 0.205078315334 0.049541227384 2.277524384786 Multipole analysis of the density --------------------------------- @@ -3082,13 +3119,13 @@ task dft optimize 1 1 0 0 0.286257 -0.133542 -0.133542 0.553341 1 0 1 0 -0.361791 0.260873 0.260873 -0.883537 - 1 0 0 1 -0.494049 0.201422 0.201422 -0.896892 + 1 0 0 1 -0.494048 0.201422 0.201422 -0.896892 2 2 0 0 -4.611953 -2.384096 -2.384096 0.156239 2 1 1 0 -0.140410 0.089371 0.089371 -0.319152 2 1 0 1 -0.222618 0.004320 0.004320 -0.231257 2 0 2 0 -3.269250 -2.716834 -2.716834 2.164418 - 2 0 1 1 -0.164955 -0.080071 -0.080071 -0.004813 + 2 0 1 1 -0.164955 -0.080071 -0.080071 -0.004814 2 0 0 2 -4.212551 -2.352706 -2.352706 0.492860 @@ -3103,10 +3140,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -3140,16 +3177,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -3174,19 +3211,19 @@ task dft optimize ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.4387145414439051 9.6208620039963944E-002 - spring forces : -0.30499063040169655 1.3340079330951209 0.22710339188514633 - spring deriv : -1.3871454144390483 + spring length and energy : 1.4387145316446566 9.6208606446981773E-002 + spring forces : -0.30499059501198489 1.3340078986991428 0.22710304291701633 + spring deriv : -1.3871453164465630 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -74.54960750 2.3D-02 0.91917 0.32000 0.13611 0.34549 2.3 +@ 3 -74.54960752 2.3D-02 0.91917 0.32000 0.13611 0.34549 1.8 Restricting large step in mode 2 eval= 6.5D-01 step=-3.3D-01 new=-3.0D-01 @@ -3219,10 +3256,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -3256,50 +3293,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 2.3 - Time prior to 1st pass: 2.3 + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6176428620 -9.02D+01 6.64D-03 1.44D-02 2.4 - d= 0,ls=0.0,diis 2 -74.6194461247 -1.80D-03 1.27D-03 1.09D-03 2.4 - d= 0,ls=0.0,diis 3 -74.6194824871 -3.64D-05 6.17D-04 6.92D-04 2.5 - d= 0,ls=0.0,diis 4 -74.6195361223 -5.36D-05 8.59D-05 1.13D-05 2.5 - d= 0,ls=0.0,diis 5 -74.6195370494 -9.27D-07 2.72D-06 4.28D-09 2.6 + d= 0,ls=0.0,diis 1 -74.6176428648 -9.02D+01 6.64D-03 1.44D-02 1.9 + d= 0,ls=0.0,diis 2 -74.6194461256 -1.80D-03 1.27D-03 1.09D-03 1.9 + d= 0,ls=0.0,diis 3 -74.6194824880 -3.64D-05 6.17D-04 6.92D-04 2.0 + d= 0,ls=0.0,diis 4 -74.6195361232 -5.36D-05 8.59D-05 1.13D-05 2.0 + d= 0,ls=0.0,diis 5 -74.6195370503 -9.27D-07 2.72D-06 4.28D-09 2.0 + d= 0,ls=0.0,diis 6 -74.6195370507 -4.15D-10 4.23D-07 1.84D-10 2.0 - Total DFT energy = -74.619537049385 - One electron energy = -132.106240677757 - Coulomb energy = 51.210197856555 - Exchange-Corr. energy = -9.302093381770 - Nuclear repulsion energy = 15.578599153588 + Total DFT energy = -74.619537050669 + One electron energy = -132.106313924184 + Coulomb energy = 51.210280895937 + Exchange-Corr. energy = -9.302103181382 + Nuclear repulsion energy = 15.578599158960 - Numeric. integr. density = 9.999999147542 + Numeric. integr. density = 9.999999150514 Total iterative time = 0.2s @@ -3315,190 +3353,190 @@ task dft optimize 1 0.989582 1 O s 6 0.035487 1 O s 2 0.032698 1 O s - Vector 2 Occ=2.000000D+00 E=-1.128694D+00 + Vector 2 Occ=2.000000D+00 E=-1.128692D+00 MO Center= 9.2D-02, 1.7D-02, -2.3D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.426152 1 O s 16 0.336349 2 H s - 5 -0.231855 1 O pz 1 -0.229521 1 O s - 18 0.165317 3 H s 6 0.157369 1 O s - 17 0.095544 2 H s 3 0.090266 1 O px - 8 -0.047105 1 O py 4 0.036203 1 O py + 2 0.426152 1 O s 16 0.336348 2 H s + 5 -0.231854 1 O pz 1 -0.229521 1 O s + 18 0.165319 3 H s 6 0.157370 1 O s + 17 0.095544 2 H s 3 0.090265 1 O px + 8 -0.047106 1 O py 4 0.036201 1 O py - Vector 3 Occ=2.000000D+00 E=-6.308264D-01 + Vector 3 Occ=2.000000D+00 E=-6.308268D-01 MO Center= 3.8D-02, -2.1D-01, -6.8D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.565778 1 O py 16 0.273512 2 H s - 18 -0.274623 3 H s 5 -0.189345 1 O pz - 6 -0.149788 1 O s 8 0.137445 1 O py + 4 0.565778 1 O py 16 0.273513 2 H s + 18 -0.274623 3 H s 5 -0.189347 1 O pz + 6 -0.149787 1 O s 8 0.137445 1 O py 19 -0.125154 3 H s 17 0.121480 2 H s - 2 -0.071305 1 O s 14 -0.046528 1 O dyz + 2 -0.071304 1 O s 14 -0.046527 1 O dyz - Vector 4 Occ=2.000000D+00 E=-3.394654D-01 + Vector 4 Occ=2.000000D+00 E=-3.394660D-01 MO Center= -8.4D-02, 7.4D-02, 2.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.526222 1 O pz 6 0.374932 1 O s - 9 0.319116 1 O pz 3 -0.219334 1 O px + 5 0.526221 1 O pz 6 0.374932 1 O s + 9 0.319116 1 O pz 3 -0.219337 1 O px 4 0.198414 1 O py 2 0.187503 1 O s - 7 -0.132949 1 O px 8 0.119132 1 O py - 18 -0.113102 3 H s 16 -0.095298 2 H s + 7 -0.132951 1 O px 8 0.119131 1 O py + 18 -0.113104 3 H s 16 -0.095298 2 H s - Vector 5 Occ=2.000000D+00 E=-2.790384D-01 + Vector 5 Occ=2.000000D+00 E=-2.790381D-01 MO Center= 1.1D-02, -6.2D-03, -2.7D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.618327 1 O px 7 0.446970 1 O px - 5 0.245703 1 O pz 9 0.177611 1 O pz - 12 -0.063359 1 O dxz 4 0.031885 1 O py - 10 0.030964 1 O dxx 15 -0.030066 1 O dzz + 3 0.618326 1 O px 7 0.446969 1 O px + 5 0.245705 1 O pz 9 0.177613 1 O pz + 12 -0.063358 1 O dxz 4 0.031886 1 O py + 10 0.030963 1 O dxx 15 -0.030066 1 O dzz - Vector 6 Occ=0.000000D+00 E= 1.121781D-01 + Vector 6 Occ=0.000000D+00 E= 1.121780D-01 MO Center= 2.2D-01, -5.5D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.874585 1 O s 19 -1.376965 3 H s - 17 -1.048938 2 H s 8 -0.271851 1 O py - 9 -0.162507 1 O pz 4 -0.147634 1 O py + 6 1.874579 1 O s 19 -1.376980 3 H s + 17 -1.048918 2 H s 8 -0.271856 1 O py + 9 -0.162507 1 O pz 4 -0.147637 1 O py 1 -0.112471 1 O s 2 0.097488 1 O s - 10 -0.084308 1 O dxx 7 0.078594 1 O px + 10 -0.084307 1 O dxx 7 0.078595 1 O px - Vector 7 Occ=0.000000D+00 E= 2.154207D-01 + Vector 7 Occ=0.000000D+00 E= 2.154211D-01 MO Center= 2.2D-01, 4.6D-02, -5.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.742305 2 H s 19 -1.882351 3 H s - 6 -0.916427 1 O s 8 -0.737324 1 O py - 4 -0.290777 1 O py 9 0.178637 1 O pz + 17 2.742315 2 H s 19 -1.882340 3 H s + 6 -0.916443 1 O s 8 -0.737322 1 O py + 4 -0.290776 1 O py 9 0.178639 1 O pz 5 0.065259 1 O pz 14 0.054911 1 O dyz 13 0.052333 1 O dyy 18 -0.052268 3 H s - Vector 8 Occ=0.000000D+00 E= 7.414232D-01 + Vector 8 Occ=0.000000D+00 E= 7.414228D-01 MO Center= -1.2D-01, -5.0D-02, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.302753 1 O pz 17 1.203219 2 H s - 6 -0.824608 1 O s 5 -0.644297 1 O pz - 16 0.570232 2 H s 7 -0.492891 1 O px - 8 -0.480598 1 O py 19 -0.281682 3 H s - 3 0.263094 1 O px 2 -0.254175 1 O s + 9 1.302751 1 O pz 17 1.203216 2 H s + 6 -0.824597 1 O s 5 -0.644297 1 O pz + 16 0.570232 2 H s 7 -0.492892 1 O px + 8 -0.480601 1 O py 19 -0.281686 3 H s + 3 0.263096 1 O px 2 -0.254178 1 O s - Vector 9 Occ=0.000000D+00 E= 8.087666D-01 + Vector 9 Occ=0.000000D+00 E= 8.087668D-01 MO Center= -1.1D-03, -6.0D-03, 3.6D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.974994 1 O px 3 -0.875658 1 O px - 9 0.387432 1 O pz 5 -0.347960 1 O pz - 8 0.050280 1 O py 4 -0.045156 1 O py + 7 0.974993 1 O px 3 -0.875658 1 O px + 9 0.387434 1 O pz 5 -0.347961 1 O pz + 8 0.050279 1 O py 4 -0.045157 1 O py 11 -0.036932 1 O dxy - Vector 10 Occ=0.000000D+00 E= 8.924636D-01 + Vector 10 Occ=0.000000D+00 E= 8.924635D-01 MO Center= -3.4D-02, 1.5D-01, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.908741 1 O py 17 -1.387092 2 H s - 19 1.073202 3 H s 18 0.923861 3 H s - 16 -0.375082 2 H s 4 -0.316299 1 O py - 6 0.315124 1 O s 5 -0.177437 1 O pz + 8 1.908739 1 O py 17 -1.387086 2 H s + 19 1.073200 3 H s 18 0.923863 3 H s + 16 -0.375081 2 H s 4 -0.316298 1 O py + 6 0.315117 1 O s 5 -0.177437 1 O pz 15 -0.121813 1 O dzz 10 -0.105870 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.137684D+00 MO Center= 8.3D-02, -5.0D-01, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.618259 3 H s 17 -1.449492 2 H s - 8 1.153155 1 O py 4 -0.831152 1 O py - 18 -0.779356 3 H s 2 0.387024 1 O s - 9 -0.324417 1 O pz 13 -0.267021 1 O dyy - 15 0.237139 1 O dzz 10 0.223199 1 O dxx + 19 1.618265 3 H s 17 -1.449480 2 H s + 8 1.153157 1 O py 4 -0.831153 1 O py + 18 -0.779354 3 H s 2 0.387033 1 O s + 9 -0.324412 1 O pz 13 -0.267018 1 O dyy + 15 0.237140 1 O dzz 10 0.223200 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.233513D+00 MO Center= 1.1D-01, -2.4D-02, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.270365 1 O s 17 -2.071602 2 H s - 2 -1.551784 1 O s 19 -0.773673 3 H s - 9 -0.733029 1 O pz 13 -0.609712 1 O dyy - 16 -0.522824 2 H s 15 -0.376109 1 O dzz - 7 0.292266 1 O px 10 -0.278787 1 O dxx + 6 5.270365 1 O s 17 -2.071612 2 H s + 2 -1.551781 1 O s 19 -0.773663 3 H s + 9 -0.733032 1 O pz 13 -0.609714 1 O dyy + 16 -0.522827 2 H s 15 -0.376108 1 O dzz + 7 0.292267 1 O px 10 -0.278786 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.540269D+00 MO Center= 4.5D-02, 1.6D-01, -1.3D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.017375 1 O s 17 -1.418488 2 H s - 14 -1.288475 1 O dyz 2 -0.863817 1 O s - 11 0.448482 1 O dxy 8 0.434559 1 O py - 10 -0.403204 1 O dxx 9 -0.393832 1 O pz - 4 -0.272251 1 O py 15 -0.218917 1 O dzz + 6 2.017381 1 O s 17 -1.418492 2 H s + 14 -1.288476 1 O dyz 2 -0.863817 1 O s + 11 0.448483 1 O dxy 8 0.434561 1 O py + 10 -0.403203 1 O dxx 9 -0.393834 1 O pz + 4 -0.272251 1 O py 15 -0.218919 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.614894D+00 MO Center= 2.7D-04, 5.4D-03, -1.4D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.559234 1 O dxy 14 0.597467 1 O dyz - 12 -0.367105 1 O dxz 15 -0.158193 1 O dzz + 12 -0.367106 1 O dxz 15 -0.158193 1 O dzz 13 0.080200 1 O dyy 10 0.077993 1 O dxx Vector 15 Occ=0.000000D+00 E= 1.643264D+00 MO Center= -3.6D-03, 9.9D-03, 7.7D-03, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.111481 1 O dxz 15 -0.645967 1 O dzz - 10 0.510976 1 O dxx 6 -0.435038 1 O s - 17 0.406028 2 H s 2 0.325203 1 O s - 14 -0.259051 1 O dyz 13 0.246644 1 O dyy - 16 -0.185079 2 H s 8 -0.178488 1 O py + 12 1.111482 1 O dxz 15 -0.645966 1 O dzz + 10 0.510977 1 O dxx 6 -0.435045 1 O s + 17 0.406032 2 H s 2 0.325205 1 O s + 14 -0.259047 1 O dyz 13 0.246644 1 O dyy + 16 -0.185078 2 H s 8 -0.178489 1 O py Vector 16 Occ=0.000000D+00 E= 1.674406D+00 MO Center= -1.0D-02, 6.9D-03, 2.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.202983 1 O dxz 10 -0.592063 1 O dxx + 12 1.202982 1 O dxz 10 -0.592064 1 O dxx 15 0.571520 1 O dzz 11 0.367844 1 O dxy - 14 0.232471 1 O dyz 3 0.039227 1 O px + 14 0.232472 1 O dyz 3 0.039227 1 O px Vector 17 Occ=0.000000D+00 E= 2.752918D+00 MO Center= 1.5D-02, -7.4D-02, -2.8D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.173327 3 H s 6 -1.890558 1 O s - 13 -1.207956 1 O dyy 8 1.157963 1 O py + 13 -1.207957 1 O dyy 8 1.157964 1 O py 14 -0.857652 1 O dyz 10 0.754615 1 O dxx - 11 0.550824 1 O dxy 15 0.507037 1 O dzz + 11 0.550825 1 O dxy 15 0.507038 1 O dzz 19 0.474795 3 H s 9 0.408745 1 O pz Vector 18 Occ=0.000000D+00 E= 3.712818D+00 MO Center= 2.6D-02, 7.3D-02, -7.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.828389 1 O s 13 -1.843394 1 O dyy - 17 -1.813023 2 H s 10 -1.770493 1 O dxx - 15 -1.589039 1 O dzz 9 -0.634899 1 O pz - 16 -0.562123 2 H s 1 -0.511402 1 O s - 19 -0.511186 3 H s 14 -0.430471 1 O dyz + 6 5.828387 1 O s 13 -1.843395 1 O dyy + 17 -1.813021 2 H s 10 -1.770493 1 O dxx + 15 -1.589040 1 O dzz 9 -0.634897 1 O pz + 16 -0.562118 2 H s 1 -0.511402 1 O s + 19 -0.511187 3 H s 14 -0.430469 1 O dyz - Vector 19 Occ=0.000000D+00 E= 4.840934D+00 + Vector 19 Occ=0.000000D+00 E= 4.840935D+00 MO Center= -2.8D-02, -5.0D-02, 7.7D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.699326 2 H s 14 1.974291 1 O dyz - 2 -1.821683 1 O s 5 1.324827 1 O pz - 8 -1.258736 1 O py 6 -1.117725 1 O s - 15 -1.112290 1 O dzz 9 1.093197 1 O pz - 17 0.986747 2 H s 4 -0.967880 1 O py + 16 4.699327 2 H s 14 1.974291 1 O dyz + 2 -1.821684 1 O s 5 1.324827 1 O pz + 8 -1.258736 1 O py 6 -1.117731 1 O s + 15 -1.112288 1 O dzz 9 1.093198 1 O pz + 17 0.986749 2 H s 4 -0.967881 1 O py center of mass -------------- - x = 0.02523622 y = -0.04601637 z = -0.05753614 + x = 0.02523622 y = -0.04601637 z = -0.05753612 moments of inertia (a.u.) ------------------ - 2.493159809102 0.144815773602 0.210937675879 - 0.144815773602 0.608111180293 -0.107956397523 - 0.210937675879 -0.107956397523 2.067625710207 + 2.493159781178 0.144815888648 0.210937626022 + 0.144815888648 0.608110967404 -0.107955923739 + 0.210937626022 -0.107955923739 2.067625953846 Multipole analysis of the density --------------------------------- @@ -3507,20 +3545,20 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.236444 -0.107272 -0.107272 0.450989 - 1 0 1 0 -0.334364 0.243991 0.243991 -0.822346 - 1 0 0 1 -0.551633 0.238290 0.238290 -1.028212 + 1 1 0 0 0.236447 -0.107271 -0.107271 0.450989 + 1 0 1 0 -0.334360 0.243993 0.243993 -0.822346 + 1 0 0 1 -0.551636 0.238288 0.238288 -1.028212 - 2 2 0 0 -4.626405 -2.364183 -2.364183 0.101961 + 2 2 0 0 -4.626406 -2.364183 -2.364183 0.101961 2 1 1 0 -0.047610 0.058417 0.058417 -0.164444 2 1 0 1 -0.225042 0.005103 0.005103 -0.235248 - 2 0 2 0 -3.316512 -2.657673 -2.657673 1.998834 - 2 0 1 1 -0.062102 -0.108267 -0.108267 0.154433 - 2 0 0 2 -4.143899 -2.357934 -2.357934 0.571969 + 2 0 2 0 -3.316513 -2.657674 -2.657674 1.998834 + 2 0 1 1 -0.062102 -0.108267 -0.108267 0.154432 + 2 0 0 2 -4.143900 -2.357935 -2.357935 0.571969 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3889372092342245 3.9549135931860879E-002 + spring length and energy : 1.3889371978065133 3.9549125768374098E-002 Line search: step= 0.50 grad=-1.1D-01 hess= 1.0D-01 energy= -74.579988 mode=accept new step= 0.50 predicted energy= -74.579988 @@ -3539,7 +3577,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.21397722 -1.32241034 -0.36686675 + 3 H 1.0000 0.21397730 -1.32241042 -0.36686636 Atomic Mass ----------- @@ -3548,13 +3586,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5785991536 + Effective nuclear repulsion energy (a.u.) 15.5785991590 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4509893910 -0.8223456915 -1.0282123954 + 0.4509894681 -0.8223457748 -1.0282120069 NWChem DFT Module @@ -3574,7 +3612,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -74.619537049385 + Total DFT energy = -74.619537050669 General Information @@ -3588,10 +3626,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -3625,16 +3663,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -3654,24 +3692,24 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.213977 -1.322410 -0.366867 -0.074582 0.528542 0.119097 + 3 H 0.213977 -1.322410 -0.366866 -0.074582 0.528542 0.119097 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3889372092342245 3.9549135931860879E-002 - spring forces : -0.13701509863591035 0.84677323389387993 0.23491417952926980 - spring deriv : -0.88937209234224213 + spring length and energy : 1.3889371978065133 3.9549125768374098E-002 + spring forces : -0.13701513153737979 0.84677318539413460 0.23491390251482952 + spring deriv : -0.88937197806512991 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -74.57998791 -3.0D-02 0.31823 0.11479 0.05913 0.13132 2.7 +@ 4 -74.57998792 -3.0D-02 0.31823 0.11479 0.05913 0.13132 2.2 Restricting overall step due to uphill motion. alpha= 0.90 @@ -3703,10 +3741,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -3740,50 +3778,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 2.7 - Time prior to 1st pass: 2.7 + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6106979863 -9.03D+01 7.41D-04 2.89D-04 2.8 - d= 0,ls=0.0,diis 2 -74.6107201559 -2.22D-05 3.33D-04 1.31D-04 2.8 - d= 0,ls=0.0,diis 3 -74.6107291597 -9.00D-06 1.02D-04 1.88D-05 2.8 - d= 0,ls=0.0,diis 4 -74.6107306085 -1.45D-06 1.31D-05 1.87D-07 2.9 - d= 0,ls=0.0,diis 5 -74.6107306249 -1.64D-08 7.41D-07 3.30D-10 2.9 + d= 0,ls=0.0,diis 1 -74.6106980072 -9.03D+01 7.41D-04 2.89D-04 2.2 + d= 0,ls=0.0,diis 2 -74.6107201735 -2.22D-05 3.33D-04 1.31D-04 2.3 + d= 0,ls=0.0,diis 3 -74.6107291788 -9.01D-06 1.02D-04 1.88D-05 2.3 + d= 0,ls=0.0,diis 4 -74.6107306276 -1.45D-06 1.31D-05 1.87D-07 2.3 + d= 0,ls=0.0,diis 5 -74.6107306440 -1.64D-08 7.40D-07 3.30D-10 2.3 + d= 0,ls=0.0,diis 6 -74.6107306441 -3.26D-11 9.38D-08 9.97D-12 2.4 - Total DFT energy = -74.610730624903 - One electron energy = -132.210232596804 - Coulomb energy = 51.260214145545 - Exchange-Corr. energy = -9.308079740725 - Nuclear repulsion energy = 15.647367567081 + Total DFT energy = -74.610730644051 + One electron energy = -132.210246858948 + Coulomb energy = 51.260230388822 + Exchange-Corr. energy = -9.308081586840 + Nuclear repulsion energy = 15.647367412914 - Numeric. integr. density = 9.999999279849 + Numeric. integr. density = 9.999999282846 Total iterative time = 0.2s @@ -3799,14 +3838,14 @@ task dft optimize 1 0.989570 1 O s 6 0.035584 1 O s 2 0.032703 1 O s - Vector 2 Occ=2.000000D+00 E=-1.131393D+00 + Vector 2 Occ=2.000000D+00 E=-1.131392D+00 MO Center= 9.2D-02, 1.4D-02, -2.3D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.426055 1 O s 16 0.335175 2 H s 5 -0.231986 1 O pz 1 -0.229623 1 O s - 18 0.168717 3 H s 6 0.155621 1 O s - 17 0.094852 2 H s 3 0.090700 1 O px + 18 0.168717 3 H s 6 0.155622 1 O s + 17 0.094852 2 H s 3 0.090699 1 O px 8 -0.045895 1 O py 4 0.033303 1 O py Vector 3 Occ=2.000000D+00 E=-6.327798D-01 @@ -3814,12 +3853,12 @@ task dft optimize Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.567902 1 O py 16 0.274855 2 H s - 18 -0.275072 3 H s 5 -0.188654 1 O pz + 18 -0.275071 3 H s 5 -0.188655 1 O pz 6 -0.145988 1 O s 8 0.135709 1 O py 19 -0.125369 3 H s 17 0.122859 2 H s - 2 -0.069532 1 O s 14 -0.046706 1 O dyz + 2 -0.069532 1 O s 14 -0.046705 1 O dyz - Vector 4 Occ=2.000000D+00 E=-3.404432D-01 + Vector 4 Occ=2.000000D+00 E=-3.404434D-01 MO Center= -8.5D-02, 7.5D-02, 2.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -3829,93 +3868,93 @@ task dft optimize 7 -0.133202 1 O px 8 0.117759 1 O py 18 -0.112614 3 H s 16 -0.095389 2 H s - Vector 5 Occ=2.000000D+00 E=-2.797520D-01 + Vector 5 Occ=2.000000D+00 E=-2.797519D-01 MO Center= 1.1D-02, -6.4D-03, -2.7D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.618280 1 O px 7 0.446437 1 O px 5 0.246451 1 O pz 9 0.177953 1 O pz 12 -0.063522 1 O dxz 4 0.032895 1 O py - 10 0.031231 1 O dxx 15 -0.030283 1 O dzz + 10 0.031231 1 O dxx 15 -0.030282 1 O dzz Vector 6 Occ=0.000000D+00 E= 1.130197D-01 MO Center= 2.3D-01, -5.3D-01, -5.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.888853 1 O s 19 -1.372182 3 H s - 17 -1.066325 2 H s 8 -0.263310 1 O py - 9 -0.163147 1 O pz 4 -0.142104 1 O py + 6 1.888851 1 O s 19 -1.372185 3 H s + 17 -1.066321 2 H s 8 -0.263311 1 O py + 9 -0.163147 1 O pz 4 -0.142105 1 O py 1 -0.112742 1 O s 2 0.096666 1 O s - 10 -0.085271 1 O dxx 7 0.079040 1 O px + 10 -0.085271 1 O dxx 7 0.079041 1 O px - Vector 7 Occ=0.000000D+00 E= 2.163119D-01 + Vector 7 Occ=0.000000D+00 E= 2.163120D-01 MO Center= 2.2D-01, 3.3D-02, -5.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.746869 2 H s 19 -1.918482 3 H s - 6 -0.888086 1 O s 8 -0.741788 1 O py - 4 -0.290778 1 O py 9 0.177354 1 O pz + 17 2.746871 2 H s 19 -1.918480 3 H s + 6 -0.888089 1 O s 8 -0.741788 1 O py + 4 -0.290777 1 O py 9 0.177355 1 O pz 5 0.064881 1 O pz 14 0.055080 1 O dyz 13 0.051704 1 O dyy 18 -0.050151 3 H s - Vector 8 Occ=0.000000D+00 E= 7.413859D-01 + Vector 8 Occ=0.000000D+00 E= 7.413858D-01 MO Center= -1.2D-01, -4.6D-02, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.303983 1 O pz 17 1.199130 2 H s - 6 -0.827135 1 O s 5 -0.644854 1 O pz + 9 1.303983 1 O pz 17 1.199129 2 H s + 6 -0.827132 1 O s 5 -0.644854 1 O pz 16 0.567910 2 H s 7 -0.495000 1 O px - 8 -0.465701 1 O py 19 -0.278656 3 H s - 3 0.264340 1 O px 2 -0.254469 1 O s + 8 -0.465702 1 O py 19 -0.278657 3 H s + 3 0.264340 1 O px 2 -0.254470 1 O s Vector 9 Occ=0.000000D+00 E= 8.085822D-01 MO Center= -1.1D-03, -5.9D-03, 3.6D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.974662 1 O px 3 -0.875035 1 O px - 9 0.388508 1 O pz 5 -0.348795 1 O pz - 8 0.051855 1 O py 4 -0.046555 1 O py + 9 0.388508 1 O pz 5 -0.348796 1 O pz + 8 0.051856 1 O py 4 -0.046555 1 O py 11 -0.035994 1 O dxy Vector 10 Occ=0.000000D+00 E= 8.929862D-01 MO Center= -3.6D-02, 1.5D-01, 6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.944532 1 O py 17 -1.441954 2 H s - 19 1.140248 3 H s 18 0.911710 3 H s + 8 1.944531 1 O py 17 -1.441953 2 H s + 19 1.140247 3 H s 18 0.911710 3 H s 16 -0.386673 2 H s 4 -0.325027 1 O py - 6 0.310544 1 O s 5 -0.171655 1 O pz + 6 0.310543 1 O s 5 -0.171655 1 O pz 15 -0.117706 1 O dzz 14 0.104723 1 O dyz Vector 11 Occ=0.000000D+00 E= 1.149871D+00 MO Center= 8.4D-02, -4.9D-01, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.598996 3 H s 17 -1.448102 2 H s - 8 1.123560 1 O py 4 -0.826710 1 O py - 18 -0.788666 3 H s 2 0.378014 1 O s - 9 -0.325837 1 O pz 13 -0.283624 1 O dyy - 15 0.241419 1 O dzz 6 0.226506 1 O s + 19 1.598997 3 H s 17 -1.448099 2 H s + 8 1.123561 1 O py 4 -0.826710 1 O py + 18 -0.788665 3 H s 2 0.378016 1 O s + 9 -0.325836 1 O pz 13 -0.283623 1 O dyy + 15 0.241419 1 O dzz 6 0.226499 1 O s Vector 12 Occ=0.000000D+00 E= 1.233862D+00 MO Center= 1.1D-01, -3.2D-02, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.278292 1 O s 17 -2.049798 2 H s - 2 -1.556320 1 O s 19 -0.804825 3 H s - 9 -0.730153 1 O pz 13 -0.606374 1 O dyy - 16 -0.520208 2 H s 15 -0.377581 1 O dzz - 7 0.292853 1 O px 10 -0.280737 1 O dxx + 6 5.278292 1 O s 17 -2.049800 2 H s + 2 -1.556319 1 O s 19 -0.804823 3 H s + 9 -0.730153 1 O pz 13 -0.606375 1 O dyy + 16 -0.520209 2 H s 15 -0.377581 1 O dzz + 7 0.292853 1 O px 10 -0.280736 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.539561D+00 MO Center= 4.4D-02, 1.6D-01, -1.3D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.004721 1 O s 17 -1.412512 2 H s + 6 2.004722 1 O s 17 -1.412513 2 H s 14 -1.286779 1 O dyz 2 -0.859129 1 O s 11 0.446596 1 O dxy 8 0.434091 1 O py 10 -0.403436 1 O dxx 9 -0.391308 1 O pz - 4 -0.271349 1 O py 15 -0.225657 1 O dzz + 4 -0.271349 1 O py 15 -0.225658 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.614292D+00 MO Center= 2.6D-04, 5.6D-03, -1.4D-03, r^2= 6.1D-01 @@ -3923,25 +3962,25 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 11 1.561007 1 O dxy 14 0.600044 1 O dyz 12 -0.359632 1 O dxz 15 -0.154782 1 O dzz - 13 0.082847 1 O dyy 10 0.071934 1 O dxx + 13 0.082848 1 O dyy 10 0.071934 1 O dxx Vector 15 Occ=0.000000D+00 E= 1.642211D+00 MO Center= -3.2D-03, 1.0D-02, 6.6D-03, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.114644 1 O dxz 15 -0.642804 1 O dzz - 10 0.512647 1 O dxx 6 -0.447708 1 O s - 17 0.414229 2 H s 2 0.332898 1 O s - 14 -0.247881 1 O dyz 13 0.244911 1 O dyy + 12 1.114644 1 O dxz 15 -0.642803 1 O dzz + 10 0.512647 1 O dxx 6 -0.447710 1 O s + 17 0.414230 2 H s 2 0.332899 1 O s + 14 -0.247880 1 O dyz 13 0.244911 1 O dyy 16 -0.186360 2 H s 8 -0.179813 1 O py Vector 16 Occ=0.000000D+00 E= 1.673412D+00 MO Center= -1.0D-02, 6.7D-03, 2.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.202575 1 O dxz 10 -0.594379 1 O dxx + 12 1.202574 1 O dxz 10 -0.594380 1 O dxx 15 0.573795 1 O dzz 11 0.355279 1 O dxy - 14 0.230808 1 O dyz 3 0.039785 1 O px + 14 0.230809 1 O dyz 3 0.039785 1 O px Vector 17 Occ=0.000000D+00 E= 2.775415D+00 MO Center= 1.5D-02, -7.2D-02, -2.8D-02, r^2= 8.5D-01 @@ -3949,40 +3988,40 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 18 2.219147 3 H s 6 -1.921012 1 O s 13 -1.208690 1 O dyy 8 1.173800 1 O py - 14 -0.874946 1 O dyz 10 0.754315 1 O dxx - 11 0.565706 1 O dxy 15 0.505986 1 O dzz - 19 0.496824 3 H s 9 0.416759 1 O pz + 14 -0.874945 1 O dyz 10 0.754315 1 O dxx + 11 0.565707 1 O dxy 15 0.505986 1 O dzz + 19 0.496824 3 H s 9 0.416758 1 O pz Vector 18 Occ=0.000000D+00 E= 3.714082D+00 MO Center= 2.5D-02, 7.5D-02, -7.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.828965 1 O s 13 -1.850525 1 O dyy - 17 -1.810047 2 H s 10 -1.769237 1 O dxx + 17 -1.810046 2 H s 10 -1.769237 1 O dxx 15 -1.588068 1 O dzz 9 -0.633551 1 O pz - 16 -0.564524 2 H s 19 -0.515911 3 H s - 1 -0.511624 1 O s 14 -0.437599 1 O dyz + 16 -0.564523 2 H s 19 -0.515911 3 H s + 1 -0.511625 1 O s 14 -0.437598 1 O dyz Vector 19 Occ=0.000000D+00 E= 4.840747D+00 MO Center= -2.8D-02, -5.0D-02, 7.7D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.698755 2 H s 14 1.976353 1 O dyz + 16 4.698756 2 H s 14 1.976353 1 O dyz 2 -1.820664 1 O s 5 1.324034 1 O pz - 8 -1.262326 1 O py 15 -1.113492 1 O dzz - 6 -1.106417 1 O s 9 1.091905 1 O pz - 17 0.990806 2 H s 4 -0.969191 1 O py + 8 -1.262326 1 O py 15 -1.113491 1 O dzz + 6 -1.106418 1 O s 9 1.091905 1 O pz + 17 0.990806 2 H s 4 -0.969192 1 O py center of mass -------------- - x = 0.02534845 y = -0.04509105 z = -0.05757408 + x = 0.02534847 y = -0.04509106 z = -0.05757407 moments of inertia (a.u.) ------------------ - 2.451299831893 0.144218911730 0.211693223479 - 0.144218911730 0.609301218810 -0.103662741437 - 0.211693223479 -0.103662741437 2.026109457691 + 2.451299794591 0.144219350088 0.211693278160 + 0.144219350088 0.609301183517 -0.103662421691 + 0.211693278160 -0.103662421691 2.026109714970 Multipole analysis of the density --------------------------------- @@ -3991,20 +4030,20 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.237667 -0.107664 -0.107664 0.452995 - 1 0 1 0 -0.328757 0.238526 0.238526 -0.805810 - 1 0 0 1 -0.552364 0.238263 0.238263 -1.028890 + 1 1 0 0 0.237668 -0.107664 -0.107664 0.452995 + 1 0 1 0 -0.328756 0.238527 0.238527 -0.805810 + 1 0 0 1 -0.552365 0.238263 0.238263 -1.028890 - 2 2 0 0 -4.618793 -2.360808 -2.360808 0.102823 - 2 1 1 0 -0.048735 0.057395 0.057395 -0.163525 + 2 2 0 0 -4.618793 -2.360808 -2.360808 0.102824 + 2 1 1 0 -0.048735 0.057395 0.057395 -0.163526 2 1 0 1 -0.226004 0.005063 0.005063 -0.236130 - 2 0 2 0 -3.328382 -2.641877 -2.641877 1.955372 - 2 0 1 1 -0.062343 -0.105797 -0.105797 0.149252 + 2 0 2 0 -3.328382 -2.641877 -2.641877 1.955373 + 2 0 1 1 -0.062343 -0.105797 -0.105797 0.149251 2 0 0 2 -4.136167 -2.354317 -2.354317 0.572467 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3736977392949894 2.7156783885960923E-002 + spring length and energy : 1.3736977694548445 2.7156806113096822E-002 Line search: step= 0.90 grad=-5.6D-03 hess= 1.8D-03 energy= -74.583574 mode=downhill new step= 1.55 predicted energy= -74.584332 @@ -4023,7 +4062,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.21742215 -1.29400907 -0.36803120 + 3 H 1.0000 0.21742269 -1.29400894 -0.36803103 Atomic Mass ----------- @@ -4032,13 +4071,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6975567795 + Effective nuclear repulsion energy (a.u.) 15.6975571786 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4544343207 -0.7939444248 -1.0293768453 + 0.4544348642 -0.7939442919 -1.0293766772 NWChem DFT Module @@ -4068,10 +4107,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -4105,49 +4144,50 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 2.9 - Time prior to 1st pass: 2.9 + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6040186505 -9.03D+01 5.38D-04 1.52D-04 3.0 - d= 0,ls=0.0,diis 2 -74.6040302278 -1.16D-05 2.41D-04 6.86D-05 3.0 - d= 0,ls=0.0,diis 3 -74.6040349439 -4.72D-06 7.38D-05 9.78D-06 3.1 - d= 0,ls=0.0,diis 4 -74.6040356974 -7.54D-07 9.33D-06 9.56D-08 3.1 + d= 0,ls=0.0,diis 1 -74.6040185928 -9.03D+01 5.38D-04 1.52D-04 2.4 + d= 0,ls=0.0,diis 2 -74.6040301701 -1.16D-05 2.41D-04 6.86D-05 2.5 + d= 0,ls=0.0,diis 3 -74.6040348867 -4.72D-06 7.38D-05 9.78D-06 2.5 + d= 0,ls=0.0,diis 4 -74.6040356402 -7.54D-07 9.33D-06 9.56D-08 2.5 + d= 0,ls=0.0,diis 5 -74.6040356486 -8.39D-09 5.24D-07 1.65D-10 2.6 - Total DFT energy = -74.604035697382 - One electron energy = -132.285896172252 - Coulomb energy = 51.296763060138 - Exchange-Corr. energy = -9.312459364793 - Nuclear repulsion energy = 15.697556779525 + Total DFT energy = -74.604035648643 + One electron energy = -132.285623031724 + Coulomb energy = 51.296453523506 + Exchange-Corr. energy = -9.312423319004 + Nuclear repulsion energy = 15.697557178580 - Numeric. integr. density = 9.999999379288 + Numeric. integr. density = 9.999999384639 Total iterative time = 0.2s @@ -4163,37 +4203,37 @@ task dft optimize 1 0.989562 1 O s 6 0.035656 1 O s 2 0.032708 1 O s - Vector 2 Occ=2.000000D+00 E=-1.133376D+00 + Vector 2 Occ=2.000000D+00 E=-1.133378D+00 MO Center= 9.3D-02, 1.2D-02, -2.3D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.425968 1 O s 16 0.334318 2 H s + 2 0.425968 1 O s 16 0.334319 2 H s 5 -0.232097 1 O pz 1 -0.229699 1 O s - 18 0.171173 3 H s 6 0.154333 1 O s + 18 0.171172 3 H s 6 0.154333 1 O s 17 0.094329 2 H s 3 0.091028 1 O px - 8 -0.045003 1 O py 4 0.031203 1 O py + 8 -0.045002 1 O py 4 0.031205 1 O py - Vector 3 Occ=2.000000D+00 E=-6.341580D-01 + Vector 3 Occ=2.000000D+00 E=-6.341586D-01 MO Center= 3.9D-02, -2.0D-01, -7.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.569426 1 O py 16 0.275825 2 H s - 18 -0.275400 3 H s 5 -0.188153 1 O pz + 4 0.569427 1 O py 16 0.275824 2 H s + 18 -0.275400 3 H s 5 -0.188150 1 O pz 6 -0.143256 1 O s 8 0.134441 1 O py - 19 -0.125576 3 H s 17 0.123879 2 H s - 2 -0.068250 1 O s 14 -0.046827 1 O dyz + 19 -0.125575 3 H s 17 0.123879 2 H s + 2 -0.068251 1 O s 14 -0.046828 1 O dyz - Vector 4 Occ=2.000000D+00 E=-3.411494D-01 + Vector 4 Occ=2.000000D+00 E=-3.411504D-01 MO Center= -8.6D-02, 7.5D-02, 2.1D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.526378 1 O pz 6 0.376233 1 O s - 9 0.317956 1 O pz 3 -0.220943 1 O px - 4 0.195789 1 O py 2 0.188901 1 O s - 7 -0.133378 1 O px 8 0.116765 1 O py - 18 -0.112259 3 H s 16 -0.095446 2 H s + 5 0.526379 1 O pz 6 0.376233 1 O s + 9 0.317955 1 O pz 3 -0.220944 1 O px + 4 0.195788 1 O py 2 0.188900 1 O s + 7 -0.133378 1 O px 8 0.116766 1 O py + 18 -0.112258 3 H s 16 -0.095447 2 H s - Vector 5 Occ=2.000000D+00 E=-2.802666D-01 + Vector 5 Occ=2.000000D+00 E=-2.802673D-01 MO Center= 1.1D-02, -6.5D-03, -2.7D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -4202,151 +4242,151 @@ task dft optimize 12 -0.063641 1 O dxz 4 0.033631 1 O py 10 0.031428 1 O dxx 15 -0.030441 1 O dzz - Vector 6 Occ=0.000000D+00 E= 1.135931D-01 + Vector 6 Occ=0.000000D+00 E= 1.135928D-01 MO Center= 2.3D-01, -5.2D-01, -5.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.898727 1 O s 19 -1.368764 3 H s - 17 -1.078360 2 H s 8 -0.257219 1 O py - 9 -0.163557 1 O pz 4 -0.138208 1 O py - 1 -0.112926 1 O s 2 0.096078 1 O s - 10 -0.085946 1 O dxx 7 0.079334 1 O px + 6 1.898734 1 O s 19 -1.368752 3 H s + 17 -1.078377 2 H s 8 -0.257215 1 O py + 9 -0.163557 1 O pz 4 -0.138205 1 O py + 1 -0.112927 1 O s 2 0.096078 1 O s + 10 -0.085946 1 O dxx 7 0.079335 1 O px - Vector 7 Occ=0.000000D+00 E= 2.169464D-01 + Vector 7 Occ=0.000000D+00 E= 2.169453D-01 MO Center= 2.2D-01, 2.4D-02, -5.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.750445 2 H s 19 -1.944363 3 H s - 6 -0.867910 1 O s 8 -0.744832 1 O py + 17 2.750437 2 H s 19 -1.944372 3 H s + 6 -0.867897 1 O s 8 -0.744833 1 O py 4 -0.290720 1 O py 9 0.176469 1 O pz - 5 0.064622 1 O pz 14 0.055195 1 O dyz - 13 0.051243 1 O dyy 18 -0.048619 3 H s + 5 0.064621 1 O pz 14 0.055194 1 O dyz + 13 0.051242 1 O dyy 18 -0.048619 3 H s - Vector 8 Occ=0.000000D+00 E= 7.413389D-01 + Vector 8 Occ=0.000000D+00 E= 7.413386D-01 MO Center= -1.2D-01, -4.4D-02, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.304766 1 O pz 17 1.195681 2 H s + 9 1.304766 1 O pz 17 1.195676 2 H s 6 -0.829150 1 O s 5 -0.645195 1 O pz - 16 0.566132 2 H s 7 -0.496539 1 O px - 8 -0.454574 1 O py 19 -0.275684 3 H s + 16 0.566132 2 H s 7 -0.496540 1 O px + 8 -0.454568 1 O py 19 -0.275678 3 H s 3 0.265225 1 O px 2 -0.254628 1 O s - Vector 9 Occ=0.000000D+00 E= 8.084469D-01 + Vector 9 Occ=0.000000D+00 E= 8.084464D-01 MO Center= -1.1D-03, -5.8D-03, 3.6D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.974422 1 O px 3 -0.874575 1 O px + 7 0.974421 1 O px 3 -0.874574 1 O px 9 0.389291 1 O pz 5 -0.349401 1 O pz - 8 0.053005 1 O py 4 -0.047574 1 O py - 11 -0.035301 1 O dxy + 8 0.053006 1 O py 4 -0.047574 1 O py + 11 -0.035300 1 O dxy - Vector 10 Occ=0.000000D+00 E= 8.932955D-01 + Vector 10 Occ=0.000000D+00 E= 8.932942D-01 MO Center= -3.7D-02, 1.5D-01, 7.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.968722 1 O py 17 -1.480233 2 H s - 19 1.187122 3 H s 18 0.903467 3 H s - 16 -0.394680 2 H s 4 -0.330583 1 O py - 6 0.306932 1 O s 5 -0.167387 1 O pz + 8 1.968725 1 O py 17 -1.480246 2 H s + 19 1.187125 3 H s 18 0.903464 3 H s + 16 -0.394683 2 H s 4 -0.330585 1 O py + 6 0.306948 1 O s 5 -0.167387 1 O pz 15 -0.114865 1 O dzz 14 0.103999 1 O dyz Vector 11 Occ=0.000000D+00 E= 1.158731D+00 MO Center= 8.4D-02, -4.8D-01, -1.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.584062 3 H s 17 1.450949 2 H s - 8 -1.103770 1 O py 4 0.823348 1 O py - 18 0.794229 3 H s 2 -0.368877 1 O s - 9 0.327887 1 O pz 13 0.296469 1 O dyy - 6 -0.253186 1 O s 15 -0.243823 1 O dzz + 19 -1.584053 3 H s 17 1.450964 2 H s + 8 -1.103767 1 O py 4 0.823346 1 O py + 18 0.794232 3 H s 2 -0.368864 1 O s + 9 0.327894 1 O pz 13 0.296474 1 O dyy + 6 -0.253231 1 O s 15 -0.243821 1 O dzz - Vector 12 Occ=0.000000D+00 E= 1.234133D+00 + Vector 12 Occ=0.000000D+00 E= 1.234132D+00 MO Center= 1.1D-01, -3.9D-02, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.283736 1 O s 17 -2.031947 2 H s - 2 -1.560096 1 O s 19 -0.829602 3 H s - 9 -0.727629 1 O pz 13 -0.603389 1 O dyy - 16 -0.518118 2 H s 15 -0.379066 1 O dzz - 7 0.293204 1 O px 10 -0.282529 1 O dxx + 6 5.283734 1 O s 17 -2.031934 2 H s + 2 -1.560099 1 O s 19 -0.829617 3 H s + 9 -0.727626 1 O pz 13 -0.603387 1 O dyy + 16 -0.518116 2 H s 15 -0.379067 1 O dzz + 7 0.293204 1 O px 10 -0.282531 1 O dxx - Vector 13 Occ=0.000000D+00 E= 1.539073D+00 + Vector 13 Occ=0.000000D+00 E= 1.539071D+00 MO Center= 4.3D-02, 1.6D-01, -1.3D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.995211 1 O s 17 -1.407940 2 H s + 6 1.995206 1 O s 17 -1.407934 2 H s 14 -1.285396 1 O dyz 2 -0.855661 1 O s - 11 0.445119 1 O dxy 8 0.433644 1 O py - 10 -0.403640 1 O dxx 9 -0.389392 1 O pz - 4 -0.270634 1 O py 15 -0.230550 1 O dzz + 11 0.445119 1 O dxy 8 0.433640 1 O py + 10 -0.403639 1 O dxx 9 -0.389390 1 O pz + 4 -0.270634 1 O py 15 -0.230551 1 O dzz - Vector 14 Occ=0.000000D+00 E= 1.613886D+00 + Vector 14 Occ=0.000000D+00 E= 1.613885D+00 MO Center= 2.5D-04, 5.7D-03, -1.4D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.562179 1 O dxy 14 0.601892 1 O dyz - 12 -0.354368 1 O dxz 15 -0.152360 1 O dzz - 13 0.084778 1 O dyy 10 0.067583 1 O dxx + 11 1.562181 1 O dxy 14 0.601894 1 O dyz + 12 -0.354359 1 O dxz 15 -0.152356 1 O dzz + 13 0.084778 1 O dyy 10 0.067578 1 O dxx - Vector 15 Occ=0.000000D+00 E= 1.641466D+00 + Vector 15 Occ=0.000000D+00 E= 1.641465D+00 MO Center= -2.9D-03, 1.0D-02, 5.9D-03, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.116906 1 O dxz 15 -0.640433 1 O dzz - 10 0.513896 1 O dxx 6 -0.456925 1 O s - 17 0.420077 2 H s 2 0.338500 1 O s - 13 0.243515 1 O dyy 14 -0.239870 1 O dyz - 16 -0.187258 2 H s 8 -0.180675 1 O py + 12 1.116907 1 O dxz 15 -0.640432 1 O dzz + 10 0.513896 1 O dxx 6 -0.456926 1 O s + 17 0.420078 2 H s 2 0.338501 1 O s + 13 0.243514 1 O dyy 14 -0.239868 1 O dyz + 16 -0.187259 2 H s 8 -0.180675 1 O py Vector 16 Occ=0.000000D+00 E= 1.672705D+00 MO Center= -1.0D-02, 6.6D-03, 2.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.202193 1 O dxz 10 -0.596020 1 O dxx - 15 0.575418 1 O dzz 11 0.346324 1 O dxy - 14 0.229661 1 O dyz 3 0.040186 1 O px + 12 1.202195 1 O dxz 10 -0.596021 1 O dxx + 15 0.575419 1 O dzz 11 0.346312 1 O dxy + 14 0.229657 1 O dyz 3 0.040187 1 O px - Vector 17 Occ=0.000000D+00 E= 2.792151D+00 + Vector 17 Occ=0.000000D+00 E= 2.792150D+00 MO Center= 1.5D-02, -7.1D-02, -2.9D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.252596 3 H s 6 -1.943915 1 O s - 13 -1.208595 1 O dyy 8 1.185005 1 O py - 14 -0.887404 1 O dyz 10 0.754200 1 O dxx - 11 0.576487 1 O dxy 19 0.512996 3 H s - 15 0.505319 1 O dzz 9 0.422678 1 O pz + 18 2.252598 3 H s 6 -1.943912 1 O s + 13 -1.208596 1 O dyy 8 1.185006 1 O py + 14 -0.887403 1 O dyz 10 0.754199 1 O dxx + 11 0.576489 1 O dxy 19 0.512996 3 H s + 15 0.505318 1 O dzz 9 0.422677 1 O pz - Vector 18 Occ=0.000000D+00 E= 3.715015D+00 + Vector 18 Occ=0.000000D+00 E= 3.715014D+00 MO Center= 2.5D-02, 7.6D-02, -7.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.829093 1 O s 13 -1.855782 1 O dyy - 17 -1.807899 2 H s 10 -1.768260 1 O dxx - 15 -1.587329 1 O dzz 9 -0.632502 1 O pz - 16 -0.566233 2 H s 19 -0.519210 3 H s - 1 -0.511788 1 O s 14 -0.442953 1 O dyz + 6 5.829095 1 O s 13 -1.855781 1 O dyy + 17 -1.807900 2 H s 10 -1.768260 1 O dxx + 15 -1.587328 1 O dzz 9 -0.632504 1 O pz + 16 -0.566237 2 H s 19 -0.519209 3 H s + 1 -0.511788 1 O s 14 -0.442954 1 O dyz Vector 19 Occ=0.000000D+00 E= 4.840602D+00 MO Center= -2.8D-02, -5.0D-02, 7.7D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.698335 2 H s 14 1.977838 1 O dyz + 16 4.698334 2 H s 14 1.977838 1 O dyz 2 -1.819869 1 O s 5 1.323442 1 O pz - 8 -1.264853 1 O py 15 -1.114346 1 O dzz - 6 -1.098217 1 O s 9 1.090969 1 O pz - 17 0.993773 2 H s 4 -0.970155 1 O py + 8 -1.264853 1 O py 15 -1.114347 1 O dzz + 6 -1.098213 1 O s 9 1.090969 1 O pz + 17 0.993772 2 H s 4 -0.970155 1 O py center of mass -------------- - x = 0.02542899 y = -0.04442710 z = -0.05760130 + x = 0.02542902 y = -0.04442710 z = -0.05760129 moments of inertia (a.u.) ------------------ - 2.421584847340 0.143751750779 0.212236952413 - 0.143751750779 0.610160373289 -0.100568732647 - 0.212236952413 -0.100568732647 1.996645286976 + 2.421584407316 0.143752409509 0.212237089920 + 0.143752409509 0.610160478426 -0.100568479343 + 0.212237089920 -0.100568479343 1.996645162469 Multipole analysis of the density --------------------------------- @@ -4355,16 +4395,16 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.238548 -0.107943 -0.107943 0.454434 - 1 0 1 0 -0.324719 0.234613 0.234613 -0.793944 + 1 1 0 0 0.238549 -0.107943 -0.107943 0.454435 + 1 0 1 0 -0.324728 0.234608 0.234608 -0.793944 1 0 0 1 -0.552889 0.238244 0.238244 -1.029377 - 2 2 0 0 -4.613301 -2.358374 -2.358374 0.103447 - 2 1 1 0 -0.049540 0.056642 0.056642 -0.162825 - 2 1 0 1 -0.226706 0.005029 0.005029 -0.236765 - 2 0 2 0 -3.336744 -2.630634 -2.630634 1.924524 + 2 2 0 0 -4.613298 -2.358373 -2.358373 0.103447 + 2 1 1 0 -0.049541 0.056642 0.056642 -0.162826 + 2 1 0 1 -0.226707 0.005029 0.005029 -0.236765 + 2 0 2 0 -3.336740 -2.630632 -2.630632 1.924524 2 0 1 1 -0.062512 -0.104016 -0.104016 0.145520 - 2 0 0 2 -4.130594 -2.351710 -2.351710 0.572825 + 2 0 0 2 -4.130591 -2.351708 -2.351708 0.572825 General Information @@ -4378,10 +4418,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -4415,16 +4455,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -4444,24 +4484,24 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.217422 -1.294009 -0.368031 -0.087636 0.594159 0.138459 + 3 H 0.217423 -1.294009 -0.368031 -0.087636 0.594158 0.138458 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3627834890803197 1.9708832505492921E-002 - spring forces : -0.10016647057535860 0.59615049104108508 0.16955211680721474 - spring deriv : -0.62783489080319388 + spring length and energy : 1.3627834041615998 1.9708779190593783E-002 + spring forces : -0.10016659172238274 0.59614966061228103 0.16955182059317189 + spring deriv : -0.62783404161599554 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -74.58432686 -4.3D-03 0.03109 0.01119 0.00954 0.02840 3.2 +@ 5 -74.58432687 -4.3D-03 0.03109 0.01119 0.00954 0.02840 2.7 @@ -4492,10 +4532,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -4529,50 +4569,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 3.2 - Time prior to 1st pass: 3.2 + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6054269319 -9.03D+01 2.25D-03 1.54D-03 3.3 - d= 0,ls=0.0,diis 2 -74.6056211746 -1.94D-04 1.99D-04 2.79D-05 3.3 - d= 0,ls=0.0,diis 3 -74.6056232243 -2.05D-06 5.95D-05 4.46D-06 3.4 - d= 0,ls=0.0,diis 4 -74.6056235689 -3.45D-07 1.29D-05 3.24D-07 3.4 - d= 0,ls=0.0,diis 5 -74.6056235944 -2.55D-08 7.38D-07 5.36D-10 3.4 + d= 0,ls=0.0,diis 1 -74.6054268250 -9.03D+01 2.25D-03 1.54D-03 2.7 + d= 0,ls=0.0,diis 2 -74.6056210761 -1.94D-04 2.00D-04 2.79D-05 2.7 + d= 0,ls=0.0,diis 3 -74.6056231285 -2.05D-06 5.94D-05 4.45D-06 2.8 + d= 0,ls=0.0,diis 4 -74.6056234726 -3.44D-07 1.28D-05 3.20D-07 2.8 + d= 0,ls=0.0,diis 5 -74.6056234977 -2.51D-08 7.40D-07 5.40D-10 2.8 + d= 0,ls=0.0,diis 6 -74.6056234978 -4.57D-11 1.04D-07 1.27D-11 2.8 - Total DFT energy = -74.605623594366 - One electron energy = -132.277232844563 - Coulomb energy = 51.294280935916 - Exchange-Corr. energy = -9.312096816907 - Nuclear repulsion energy = 15.689425131188 + Total DFT energy = -74.605623497755 + One electron energy = -132.277272006978 + Coulomb energy = 51.294324850300 + Exchange-Corr. energy = -9.312102187321 + Nuclear repulsion energy = 15.689425846244 - Numeric. integr. density = 9.999998328291 + Numeric. integr. density = 9.999998333277 Total iterative time = 0.2s @@ -4594,56 +4635,56 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 2 0.426558 1 O s 16 0.334977 2 H s 1 -0.230439 1 O s 5 -0.230084 1 O pz - 18 0.169633 3 H s 6 0.158781 1 O s + 18 0.169634 3 H s 6 0.158781 1 O s 17 0.094538 2 H s 3 0.086596 1 O px - 8 -0.045993 1 O py 4 0.031157 1 O py + 8 -0.045993 1 O py 4 0.031156 1 O py - Vector 3 Occ=2.000000D+00 E=-6.397563D-01 + Vector 3 Occ=2.000000D+00 E=-6.397567D-01 MO Center= 3.1D-02, -2.1D-01, -6.6D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.566142 1 O py 16 0.276130 2 H s 18 -0.276600 3 H s 5 -0.192212 1 O pz 6 -0.144171 1 O s 8 0.129909 1 O py - 19 -0.125220 3 H s 17 0.123451 2 H s + 19 -0.125221 3 H s 17 0.123452 2 H s 2 -0.070445 1 O s 3 0.056688 1 O px - Vector 4 Occ=2.000000D+00 E=-3.382858D-01 + Vector 4 Occ=2.000000D+00 E=-3.382856D-01 MO Center= -7.9D-02, 7.7D-02, 2.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.530551 1 O pz 6 0.369324 1 O s - 9 0.322783 1 O pz 3 -0.207749 1 O px + 9 0.322783 1 O pz 3 -0.207750 1 O px 4 0.206467 1 O py 2 0.185222 1 O s 7 -0.126348 1 O px 8 0.124055 1 O py 18 -0.111794 3 H s 16 -0.095331 2 H s - Vector 5 Occ=2.000000D+00 E=-2.799607D-01 + Vector 5 Occ=2.000000D+00 E=-2.799608D-01 MO Center= 1.0D-02, -6.7D-03, -2.7D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.622796 1 O px 7 0.449487 1 O px - 5 0.236845 1 O pz 9 0.170937 1 O pz + 5 0.236846 1 O pz 9 0.170937 1 O pz 12 -0.064372 1 O dxz 10 0.029264 1 O dxx 15 -0.028713 1 O dzz - Vector 6 Occ=0.000000D+00 E= 1.147404D-01 + Vector 6 Occ=0.000000D+00 E= 1.147402D-01 MO Center= 2.0D-01, -5.3D-01, -4.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.906064 1 O s 19 -1.374803 3 H s - 17 -1.080369 2 H s 8 -0.259473 1 O py - 9 -0.159113 1 O pz 4 -0.139262 1 O py - 1 -0.113324 1 O s 2 0.096293 1 O s + 6 1.906063 1 O s 19 -1.374806 3 H s + 17 -1.080364 2 H s 8 -0.259474 1 O py + 9 -0.159112 1 O pz 4 -0.139263 1 O py + 1 -0.113324 1 O s 2 0.096294 1 O s 10 -0.086325 1 O dxx 15 -0.075777 1 O dzz Vector 7 Occ=0.000000D+00 E= 2.158349D-01 MO Center= 2.1D-01, 2.0D-02, -5.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.730031 2 H s 19 -1.922297 3 H s - 6 -0.864329 1 O s 8 -0.742846 1 O py - 4 -0.288871 1 O py 9 0.183576 1 O pz + 17 2.730033 2 H s 19 -1.922295 3 H s + 6 -0.864332 1 O s 8 -0.742846 1 O py + 4 -0.288871 1 O py 9 0.183577 1 O pz 5 0.067459 1 O pz 14 0.054885 1 O dyz 13 0.052172 1 O dyy 18 -0.049973 3 H s @@ -4651,10 +4692,10 @@ task dft optimize MO Center= -1.2D-01, -3.2D-02, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.311106 1 O pz 17 1.177785 2 H s - 6 -0.818865 1 O s 5 -0.654982 1 O pz - 16 0.556403 2 H s 7 -0.486571 1 O px - 8 -0.415205 1 O py 19 -0.276303 3 H s + 9 1.311106 1 O pz 17 1.177787 2 H s + 6 -0.818867 1 O s 5 -0.654982 1 O pz + 16 0.556403 2 H s 7 -0.486572 1 O px + 8 -0.415206 1 O py 19 -0.276303 3 H s 2 -0.252935 1 O s 3 0.253526 1 O px Vector 9 Occ=0.000000D+00 E= 8.085031D-01 @@ -4663,64 +4704,64 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 7 0.981607 1 O px 3 -0.881144 1 O px 9 0.373299 1 O pz 5 -0.335094 1 O pz - 11 -0.035811 1 O dxy 8 0.028450 1 O py + 11 -0.035811 1 O dxy 8 0.028451 1 O py 4 -0.025539 1 O py Vector 10 Occ=0.000000D+00 E= 8.976591D-01 MO Center= -3.1D-02, 1.5D-01, 7.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.996431 1 O py 17 -1.501259 2 H s - 19 1.209821 3 H s 18 0.901990 3 H s - 16 -0.395162 2 H s 4 -0.337418 1 O py - 6 0.282833 1 O s 5 -0.154465 1 O pz - 15 -0.112621 1 O dzz 9 -0.107234 1 O pz + 8 1.996431 1 O py 17 -1.501257 2 H s + 19 1.209821 3 H s 18 0.901991 3 H s + 16 -0.395161 2 H s 4 -0.337417 1 O py + 6 0.282828 1 O s 5 -0.154465 1 O pz + 15 -0.112621 1 O dzz 9 -0.107233 1 O pz - Vector 11 Occ=0.000000D+00 E= 1.153323D+00 + Vector 11 Occ=0.000000D+00 E= 1.153322D+00 MO Center= 6.7D-02, -4.2D-01, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.588128 2 H s 19 -1.492429 3 H s - 8 -1.084073 1 O py 18 0.812180 3 H s - 4 0.801230 1 O py 6 -0.687378 1 O s - 9 0.389740 1 O pz 13 0.349792 1 O dyy - 16 0.256419 2 H s 2 -0.247918 1 O s + 17 1.588126 2 H s 19 -1.492431 3 H s + 8 -1.084074 1 O py 18 0.812180 3 H s + 4 0.801231 1 O py 6 -0.687370 1 O s + 9 0.389739 1 O pz 13 0.349791 1 O dyy + 16 0.256419 2 H s 2 -0.247921 1 O s Vector 12 Occ=0.000000D+00 E= 1.232341D+00 MO Center= 1.0D-01, -1.0D-01, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.221118 1 O s 17 -1.892148 2 H s - 2 -1.575380 1 O s 19 -0.958529 3 H s + 6 5.221119 1 O s 17 -1.892151 2 H s + 2 -1.575380 1 O s 19 -0.958526 3 H s 9 -0.679929 1 O pz 13 -0.563507 1 O dyy - 16 -0.506365 2 H s 15 -0.403224 1 O dzz - 10 -0.304408 1 O dxx 14 0.295535 1 O dyz + 16 -0.506366 2 H s 15 -0.403224 1 O dzz + 10 -0.304407 1 O dxx 14 0.295535 1 O dyz Vector 13 Occ=0.000000D+00 E= 1.537182D+00 MO Center= 4.8D-02, 1.7D-01, -1.4D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.076978 1 O s 17 -1.450199 2 H s - 14 -1.296751 1 O dyz 2 -0.884298 1 O s - 11 0.459656 1 O dxy 8 0.438820 1 O py + 6 2.076979 1 O s 17 -1.450200 2 H s + 14 -1.296751 1 O dyz 2 -0.884299 1 O s + 11 0.459656 1 O dxy 8 0.438821 1 O py 9 -0.405765 1 O pz 10 -0.392323 1 O dxx - 4 -0.274253 1 O py 5 0.206479 1 O pz + 4 -0.274254 1 O py 5 0.206479 1 O pz Vector 14 Occ=0.000000D+00 E= 1.611326D+00 MO Center= 3.9D-04, 5.5D-03, -1.4D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.564800 1 O dxy 14 0.582040 1 O dyz - 12 -0.366399 1 O dxz 15 -0.155246 1 O dzz + 11 1.564799 1 O dxy 14 0.582040 1 O dyz + 12 -0.366400 1 O dxz 15 -0.155246 1 O dzz 10 0.109985 1 O dxx 13 0.045261 1 O dyy Vector 15 Occ=0.000000D+00 E= 1.646567D+00 MO Center= -3.7D-03, 9.5D-03, 9.1D-03, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.074758 1 O dxz 15 -0.657235 1 O dzz - 10 0.537394 1 O dxx 6 -0.411738 1 O s - 17 0.382557 2 H s 2 0.313328 1 O s + 12 1.074759 1 O dxz 15 -0.657235 1 O dzz + 10 0.537394 1 O dxx 6 -0.411737 1 O s + 17 0.382557 2 H s 2 0.313327 1 O s 14 -0.312668 1 O dyz 13 0.227596 1 O dyy 16 -0.176923 2 H s 8 -0.168396 1 O py @@ -4728,26 +4769,26 @@ task dft optimize MO Center= -9.5D-03, 7.1D-03, 2.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.239490 1 O dxz 10 -0.565317 1 O dxx - 15 0.553128 1 O dzz 11 0.404146 1 O dxy - 14 0.202081 1 O dyz 3 0.039452 1 O px + 12 1.239489 1 O dxz 10 -0.565317 1 O dxx + 15 0.553129 1 O dzz 11 0.404146 1 O dxy + 14 0.202082 1 O dyz 3 0.039452 1 O px Vector 17 Occ=0.000000D+00 E= 2.791269D+00 MO Center= 1.2D-02, -7.4D-02, -2.7D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.251558 3 H s 6 -1.929494 1 O s + 18 2.251558 3 H s 6 -1.929495 1 O s 13 -1.248954 1 O dyy 8 1.205985 1 O py - 14 -0.823597 1 O dyz 10 0.776123 1 O dxx + 14 -0.823596 1 O dyz 10 0.776124 1 O dxx 15 0.528774 1 O dzz 19 0.518656 3 H s - 11 0.433754 1 O dxy 9 0.391670 1 O pz + 11 0.433755 1 O dxy 9 0.391670 1 O pz Vector 18 Occ=0.000000D+00 E= 3.719146D+00 MO Center= 2.6D-02, 7.8D-02, -7.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.839710 1 O s 13 -1.867660 1 O dyy - 17 -1.818201 2 H s 10 -1.765193 1 O dxx + 6 5.839709 1 O s 13 -1.867661 1 O dyy + 17 -1.818200 2 H s 10 -1.765193 1 O dxx 15 -1.583159 1 O dzz 9 -0.633469 1 O pz 16 -0.572421 2 H s 19 -0.518427 3 H s 1 -0.511850 1 O s 14 -0.443104 1 O dyz @@ -4765,13 +4806,13 @@ task dft optimize center of mass -------------- - x = 0.02263205 y = -0.04528525 z = -0.05606066 + x = 0.02263206 y = -0.04528524 z = -0.05606064 moments of inertia (a.u.) ------------------ - 2.443928541752 0.083042817758 0.192581136516 - 0.083042817758 0.576687945861 -0.070291691987 - 0.192581136516 -0.070291691987 2.018529178989 + 2.443928047103 0.083043179237 0.192581171232 + 0.083043179237 0.576687834397 -0.070291218282 + 0.192581171232 -0.070291218282 2.018528969224 Multipole analysis of the density --------------------------------- @@ -4781,22 +4822,22 @@ task dft optimize 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.216298 -0.094076 -0.094076 0.404451 - 1 0 1 0 -0.335019 0.237131 0.237131 -0.809280 - 1 0 0 1 -0.543234 0.229305 0.229305 -1.001844 + 1 0 1 0 -0.335017 0.237131 0.237131 -0.809280 + 1 0 0 1 -0.543233 0.229305 0.229305 -1.001844 - 2 2 0 0 -4.623875 -2.354043 -2.354043 0.084211 + 2 2 0 0 -4.623874 -2.354043 -2.354043 0.084211 2 1 1 0 -0.010331 0.045191 0.045191 -0.100714 2 1 0 1 -0.212489 0.000635 0.000635 -0.213760 2 0 2 0 -3.315673 -2.640060 -2.640060 1.964448 - 2 0 1 1 -0.078718 -0.096916 -0.096916 0.115115 + 2 0 1 1 -0.078718 -0.096916 -0.096916 0.115114 2 0 0 2 -4.140233 -2.346775 -2.346775 0.553317 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3632163526684167 1.9981536223487993E-002 + spring length and energy : 1.3632161910583913 1.9981434059654999E-002 Line search: step= 1.00 grad=-1.5D-03 hess= 1.4D-04 energy= -74.585642 mode=restrict - new step= 4.00 predicted energy= -74.587948 + new step= 4.00 predicted energy= -74.587947 -------- Step 6 @@ -4812,7 +4853,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.01748879 -1.35535174 -0.25790153 + 3 H 1.0000 0.01748834 -1.35535167 -0.25790065 Atomic Mass ----------- @@ -4821,13 +4862,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5983530449 + Effective nuclear repulsion energy (a.u.) 15.5983539864 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2545009552 -0.8552870890 -0.9192471822 + 0.2545005130 -0.8552870223 -0.9192463040 NWChem DFT Module @@ -4857,10 +4898,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -4894,52 +4935,53 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 3.5 - Time prior to 1st pass: 3.5 + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6161658179 -9.02D+01 6.73D-03 1.39D-02 3.5 - d= 0,ls=0.0,diis 2 -74.6179223188 -1.76D-03 8.32D-04 3.86D-04 3.6 - d= 0,ls=0.0,diis 3 -74.6179372681 -1.49D-05 3.88D-04 2.28D-04 3.6 - d= 0,ls=0.0,diis 4 -74.6179550824 -1.78D-05 7.22D-05 1.02D-05 3.6 - d= 0,ls=0.0,diis 5 -74.6179558801 -7.98D-07 1.34D-06 1.28D-09 3.7 + d= 0,ls=0.0,diis 1 -74.6161656741 -9.02D+01 6.73D-03 1.39D-02 2.9 + d= 0,ls=0.0,diis 2 -74.6179221990 -1.76D-03 8.32D-04 3.86D-04 3.0 + d= 0,ls=0.0,diis 3 -74.6179371492 -1.50D-05 3.88D-04 2.28D-04 3.0 + d= 0,ls=0.0,diis 4 -74.6179549624 -1.78D-05 7.22D-05 1.02D-05 3.0 + d= 0,ls=0.0,diis 5 -74.6179557602 -7.98D-07 1.34D-06 1.28D-09 3.0 + d= 0,ls=0.0,diis 6 -74.6179557603 -1.06D-10 2.82D-07 9.45D-11 3.0 - Total DFT energy = -74.617955880085 - One electron energy = -132.148489184275 - Coulomb energy = 51.237128512983 - Exchange-Corr. energy = -9.304948253740 - Nuclear repulsion energy = 15.598353044947 + Total DFT energy = -74.617955760270 + One electron energy = -132.148482386203 + Coulomb energy = 51.237119680242 + Exchange-Corr. energy = -9.304947040735 + Nuclear repulsion energy = 15.598353986426 - Numeric. integr. density = 9.999998996527 + Numeric. integr. density = 9.999998998580 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -4957,187 +4999,187 @@ task dft optimize MO Center= 7.3D-02, 1.8D-02, -2.3D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.427949 1 O s 16 0.338240 2 H s + 2 0.427949 1 O s 16 0.338239 2 H s 1 -0.232253 1 O s 5 -0.224400 1 O pz - 6 0.172502 1 O s 18 0.161441 3 H s + 6 0.172502 1 O s 18 0.161442 3 H s 17 0.096168 2 H s 3 0.073926 1 O px - 8 -0.050384 1 O py 4 0.035323 1 O py + 8 -0.050384 1 O py 4 0.035321 1 O py - Vector 3 Occ=2.000000D+00 E=-6.523933D-01 + Vector 3 Occ=2.000000D+00 E=-6.523945D-01 MO Center= 5.7D-03, -2.2D-01, -5.2D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.552640 1 O py 18 -0.279624 3 H s - 16 0.275841 2 H s 5 -0.204727 1 O pz + 16 0.275842 2 H s 5 -0.204728 1 O pz 6 -0.150979 1 O s 19 -0.124722 3 H s - 17 0.121761 2 H s 8 0.118658 1 O py - 3 0.092600 1 O px 2 -0.078648 1 O s + 17 0.121762 2 H s 8 0.118658 1 O py + 3 0.092600 1 O px 2 -0.078647 1 O s - Vector 4 Occ=2.000000D+00 E=-3.294521D-01 + Vector 4 Occ=2.000000D+00 E=-3.294515D-01 MO Center= -5.9D-02, 8.3D-02, 2.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.541763 1 O pz 6 0.348597 1 O s + 5 0.541762 1 O pz 6 0.348597 1 O s 9 0.336996 1 O pz 4 0.235806 1 O py - 2 0.174008 1 O s 3 -0.162956 1 O px + 2 0.174008 1 O s 3 -0.162958 1 O px 8 0.145155 1 O py 18 -0.110396 3 H s - 7 -0.101438 1 O px 16 -0.094680 2 H s + 7 -0.101439 1 O px 16 -0.094679 2 H s - Vector 5 Occ=2.000000D+00 E=-2.784782D-01 + Vector 5 Occ=2.000000D+00 E=-2.784784D-01 MO Center= 7.8D-03, -7.1D-03, -2.5D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.633422 1 O px 7 0.458118 1 O px - 5 0.203853 1 O pz 9 0.147435 1 O pz - 12 -0.065569 1 O dxz 4 -0.030618 1 O py + 3 0.633421 1 O px 7 0.458118 1 O px + 5 0.203854 1 O pz 9 0.147436 1 O pz + 12 -0.065569 1 O dxz 4 -0.030617 1 O py - Vector 6 Occ=0.000000D+00 E= 1.169291D-01 + Vector 6 Occ=0.000000D+00 E= 1.169286D-01 MO Center= 1.1D-01, -5.8D-01, -4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.910068 1 O s 19 -1.398758 3 H s - 17 -1.063473 2 H s 8 -0.272682 1 O py - 4 -0.146850 1 O py 9 -0.144299 1 O pz - 1 -0.114092 1 O s 2 0.098144 1 O s + 6 1.910063 1 O s 19 -1.398766 3 H s + 17 -1.063460 2 H s 8 -0.272684 1 O py + 4 -0.146852 1 O py 9 -0.144297 1 O pz + 1 -0.114091 1 O s 2 0.098145 1 O s 10 -0.085903 1 O dxx 15 -0.075293 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.118995D-01 + Vector 7 Occ=0.000000D+00 E= 2.118994D-01 MO Center= 1.7D-01, 2.8D-02, -5.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.677740 2 H s 19 -1.827253 3 H s - 6 -0.887976 1 O s 8 -0.728813 1 O py - 4 -0.282115 1 O py 9 0.205717 1 O pz - 7 -0.101433 1 O px 5 0.076058 1 O pz - 18 -0.055940 3 H s 13 0.055092 1 O dyy + 17 2.677745 2 H s 19 -1.827247 3 H s + 6 -0.887985 1 O s 8 -0.728813 1 O py + 4 -0.282114 1 O py 9 0.205717 1 O pz + 7 -0.101434 1 O px 5 0.076059 1 O pz + 18 -0.055941 3 H s 13 0.055092 1 O dyy - Vector 8 Occ=0.000000D+00 E= 7.508447D-01 + Vector 8 Occ=0.000000D+00 E= 7.508449D-01 MO Center= -9.3D-02, -6.5D-03, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.325358 1 O pz 17 1.128796 2 H s - 6 -0.790670 1 O s 5 -0.681932 1 O pz - 16 0.531050 2 H s 7 -0.441798 1 O px + 9 1.325359 1 O pz 17 1.128800 2 H s + 6 -0.790676 1 O s 5 -0.681932 1 O pz + 16 0.531050 2 H s 7 -0.441800 1 O px 8 -0.315687 1 O py 19 -0.280000 3 H s - 2 -0.246212 1 O s 3 0.209975 1 O px + 2 -0.246211 1 O s 3 0.209976 1 O px - Vector 9 Occ=0.000000D+00 E= 8.087914D-01 + Vector 9 Occ=0.000000D+00 E= 8.087913D-01 MO Center= -1.5D-03, -6.2D-03, 3.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.998677 1 O px 3 -0.897124 1 O px - 9 0.321403 1 O pz 5 -0.288721 1 O pz - 8 -0.048271 1 O py 4 0.043363 1 O py + 9 0.321405 1 O pz 5 -0.288722 1 O pz + 8 -0.048272 1 O py 4 0.043363 1 O py 11 -0.037790 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.102135D-01 + Vector 10 Occ=0.000000D+00 E= 9.102136D-01 MO Center= -1.6D-02, 1.2D-01, 6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.018225 1 O py 17 -1.491499 2 H s - 19 1.205390 3 H s 18 0.914243 3 H s - 16 -0.377951 2 H s 4 -0.342485 1 O py - 9 -0.209917 1 O pz 6 0.190214 1 O s - 7 0.165110 1 O px 5 -0.116729 1 O pz + 8 2.018224 1 O py 17 -1.491491 2 H s + 19 1.205390 3 H s 18 0.914246 3 H s + 16 -0.377949 2 H s 4 -0.342483 1 O py + 9 -0.209915 1 O pz 6 0.190200 1 O s + 7 0.165110 1 O px 5 -0.116728 1 O pz - Vector 11 Occ=0.000000D+00 E= 1.120621D+00 + Vector 11 Occ=0.000000D+00 E= 1.120620D+00 MO Center= 2.9D-02, -3.3D-01, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.801136 2 H s 6 -1.413006 1 O s - 19 -1.329239 3 H s 8 -1.067816 1 O py - 18 0.812091 3 H s 4 0.744785 1 O py - 9 0.488248 1 O pz 13 0.404269 1 O dyy - 16 0.380875 2 H s 7 -0.208747 1 O px + 17 1.801132 2 H s 6 -1.412988 1 O s + 19 -1.329245 3 H s 8 -1.067820 1 O py + 18 0.812090 3 H s 4 0.744787 1 O py + 9 0.488246 1 O pz 13 0.404267 1 O dyy + 16 0.380875 2 H s 7 -0.208746 1 O px Vector 12 Occ=0.000000D+00 E= 1.230730D+00 MO Center= 5.8D-02, -2.2D-01, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.002994 1 O s 17 -1.649309 2 H s - 2 -1.572871 1 O s 19 -1.127055 3 H s - 9 -0.570192 1 O pz 16 -0.475144 2 H s - 13 -0.466177 1 O dyy 15 -0.449848 1 O dzz - 10 -0.344529 1 O dxx 14 0.344680 1 O dyz + 6 5.002997 1 O s 17 -1.649316 2 H s + 2 -1.572871 1 O s 19 -1.127049 3 H s + 9 -0.570192 1 O pz 16 -0.475145 2 H s + 13 -0.466179 1 O dyy 15 -0.449848 1 O dzz + 10 -0.344529 1 O dxx 14 0.344681 1 O dyz Vector 13 Occ=0.000000D+00 E= 1.533978D+00 MO Center= 6.1D-02, 1.7D-01, -1.6D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.267187 1 O s 17 -1.540278 2 H s - 14 -1.311883 1 O dyz 2 -0.947795 1 O s - 11 0.463886 1 O dxy 8 0.442110 1 O py - 9 -0.443979 1 O pz 10 -0.359098 1 O dxx - 4 -0.278178 1 O py 12 -0.247868 1 O dxz + 6 2.267190 1 O s 17 -1.540281 2 H s + 14 -1.311883 1 O dyz 2 -0.947796 1 O s + 11 0.463886 1 O dxy 8 0.442112 1 O py + 9 -0.443980 1 O pz 10 -0.359098 1 O dxx + 4 -0.278178 1 O py 12 -0.247869 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.604938D+00 MO Center= 7.5D-04, 5.0D-03, -1.6D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.544670 1 O dxy 14 0.524222 1 O dyz - 12 -0.411557 1 O dxz 10 0.231649 1 O dxx + 11 1.544669 1 O dxy 14 0.524222 1 O dyz + 12 -0.411559 1 O dxz 10 0.231649 1 O dxx 15 -0.156445 1 O dzz 13 -0.075204 1 O dyy - 3 -0.026326 1 O px 7 0.025511 1 O px + 3 -0.026326 1 O px 7 0.025512 1 O px Vector 15 Occ=0.000000D+00 E= 1.660991D+00 MO Center= -4.7D-03, 8.3D-03, 1.6D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.911803 1 O dxz 15 -0.701030 1 O dzz - 10 0.609070 1 O dxx 14 -0.501782 1 O dyz - 6 -0.297598 1 O s 17 0.289432 2 H s - 2 0.245875 1 O s 13 0.175578 1 O dyy + 12 0.911803 1 O dxz 15 -0.701031 1 O dzz + 10 0.609070 1 O dxx 14 -0.501783 1 O dyz + 6 -0.297595 1 O s 17 0.289430 2 H s + 2 0.245874 1 O s 13 0.175578 1 O dyy 16 -0.149222 2 H s 8 -0.138084 1 O py Vector 16 Occ=0.000000D+00 E= 1.682725D+00 MO Center= -7.0D-03, 8.3D-03, 2.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.342876 1 O dxz 11 0.555170 1 O dxy - 15 0.479135 1 O dzz 10 -0.453360 1 O dxx - 14 0.099657 1 O dyz 3 0.036726 1 O px + 12 1.342875 1 O dxz 11 0.555171 1 O dxy + 15 0.479135 1 O dzz 10 -0.453359 1 O dxx + 14 0.099657 1 O dyz 3 0.036727 1 O px 13 -0.025775 1 O dyy Vector 17 Occ=0.000000D+00 E= 2.766576D+00 MO Center= 2.7D-03, -8.4D-02, -2.1D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.205520 3 H s 6 -1.848894 1 O s + 18 2.205520 3 H s 6 -1.848896 1 O s 13 -1.321834 1 O dyy 8 1.241523 1 O py - 10 0.802157 1 O dxx 14 -0.613433 1 O dyz - 15 0.592109 1 O dzz 19 0.513119 3 H s + 10 0.802158 1 O dxx 14 -0.613431 1 O dyz + 15 0.592110 1 O dzz 19 0.513120 3 H s 16 0.312227 2 H s 4 0.307262 1 O py Vector 18 Occ=0.000000D+00 E= 3.728149D+00 MO Center= 2.8D-02, 8.0D-02, -7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.870761 1 O s 13 -1.885995 1 O dyy - 17 -1.851920 2 H s 10 -1.761401 1 O dxx - 15 -1.570363 1 O dzz 9 -0.641280 1 O pz + 6 5.870760 1 O s 13 -1.885996 1 O dyy + 17 -1.851920 2 H s 10 -1.761400 1 O dxx + 15 -1.570362 1 O dzz 9 -0.641280 1 O pz 16 -0.598221 2 H s 1 -0.511059 1 O s - 19 -0.508862 3 H s 18 0.449783 3 H s + 19 -0.508862 3 H s 18 0.449784 3 H s Vector 19 Occ=0.000000D+00 E= 4.867161D+00 MO Center= -2.5D-02, -4.8D-02, 6.9D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.723983 2 H s 14 1.937814 1 O dyz + 16 4.723983 2 H s 14 1.937813 1 O dyz 2 -1.852752 1 O s 5 1.333664 1 O pz 8 -1.291920 1 O py 15 -1.152753 1 O dzz 9 1.130136 1 O pz 6 -1.000579 1 O s - 17 1.004432 2 H s 4 -0.950508 1 O py + 17 1.004432 2 H s 4 -0.950507 1 O py center of mass -------------- - x = 0.01424122 y = -0.04785968 z = -0.05143873 + x = 0.01424120 y = -0.04785968 z = -0.05143868 moments of inertia (a.u.) ------------------ - 2.522299333716 -0.107835549277 0.149325546897 - -0.107835549277 0.513449129487 0.025360072261 - 0.149325546897 0.025360072261 2.115389846374 + 2.522298792615 -0.107836132159 0.149325452016 + -0.107836132159 0.513448761089 0.025361243464 + 0.149325452016 0.025361243464 2.115389667883 Multipole analysis of the density --------------------------------- @@ -5146,15 +5188,15 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.147435 -0.053533 -0.053533 0.254501 - 1 0 1 0 -0.363899 0.245694 0.245694 -0.855287 - 1 0 0 1 -0.512772 0.203238 0.203238 -0.919247 + 1 1 0 0 0.147436 -0.053532 -0.053532 0.254501 + 1 0 1 0 -0.363895 0.245696 0.245696 -0.855287 + 1 0 0 1 -0.512769 0.203238 0.203238 -0.919246 - 2 2 0 0 -4.644882 -2.350682 -2.350682 0.056481 - 2 1 1 0 0.112589 0.008885 0.008885 0.094818 - 2 1 0 1 -0.178755 -0.008749 -0.008749 -0.161257 + 2 2 0 0 -4.644882 -2.350681 -2.350681 0.056481 + 2 1 1 0 0.112589 0.008885 0.008885 0.094819 + 2 1 0 1 -0.178754 -0.008749 -0.008749 -0.161257 2 0 2 0 -3.265489 -2.676266 -2.676266 2.087043 - 2 0 1 1 -0.133211 -0.076021 -0.076021 0.018832 + 2 0 1 1 -0.133211 -0.076021 -0.076021 0.018831 2 0 0 2 -4.172429 -2.338160 -2.338160 0.503891 @@ -5169,10 +5211,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -5206,16 +5248,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -5235,24 +5277,24 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.017489 -1.355352 -0.257902 -0.003153 0.554241 0.093040 + 3 H 0.017488 -1.355352 -0.257901 -0.003153 0.554243 0.093039 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3797816473012661 3.1825556230517867E-002 - spring forces : -1.0112354347848330E-002 0.78369062683110391 0.14912366115735001 - spring deriv : -0.79781647301265801 + spring length and energy : 1.3797814120831582 3.1825368569913283E-002 + spring forces : -1.0112070584495385E-002 0.78368841137010548 0.14912273908079945 + spring deriv : -0.79781412083157921 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -74.58613032 -1.8D-03 0.22945 0.07877 0.07879 0.19993 3.8 +@ 6 -74.58613039 -1.8D-03 0.22945 0.07877 0.07879 0.19993 3.1 @@ -5283,10 +5325,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -5320,50 +5362,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 3.8 - Time prior to 1st pass: 3.8 + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6046053321 -9.03D+01 3.63D-03 4.17D-03 3.9 - d= 0,ls=0.0,diis 2 -74.6051268957 -5.22D-04 5.99D-04 2.30D-04 3.9 - d= 0,ls=0.0,diis 3 -74.6051339734 -7.08D-06 2.92D-04 1.54D-04 3.9 - d= 0,ls=0.0,diis 4 -74.6051458774 -1.19D-05 4.20D-05 2.93D-06 4.0 - d= 0,ls=0.0,diis 5 -74.6051461142 -2.37D-07 9.20D-07 6.03D-10 4.0 + d= 0,ls=0.0,diis 1 -74.6046052866 -9.03D+01 3.63D-03 4.17D-03 3.2 + d= 0,ls=0.0,diis 2 -74.6051268270 -5.22D-04 5.99D-04 2.30D-04 3.2 + d= 0,ls=0.0,diis 3 -74.6051339014 -7.07D-06 2.92D-04 1.54D-04 3.2 + d= 0,ls=0.0,diis 4 -74.6051458069 -1.19D-05 4.20D-05 2.93D-06 3.2 + d= 0,ls=0.0,diis 5 -74.6051460436 -2.37D-07 9.19D-07 6.03D-10 3.3 + d= 0,ls=0.0,diis 6 -74.6051460437 -5.63D-11 1.50D-07 2.60D-11 3.3 - Total DFT energy = -74.605146114221 - One electron energy = -132.293353757540 - Coulomb energy = 51.305170055200 - Exchange-Corr. energy = -9.313247723996 - Nuclear repulsion energy = 15.696285312116 + Total DFT energy = -74.605146043664 + One electron energy = -132.293383199096 + Coulomb energy = 51.305202991004 + Exchange-Corr. energy = -9.313251705246 + Nuclear repulsion energy = 15.696285869673 - Numeric. integr. density = 9.999998207500 + Numeric. integr. density = 9.999998209479 Total iterative time = 0.2s @@ -5379,121 +5422,121 @@ task dft optimize 1 0.989515 1 O s 6 0.035844 1 O s 2 0.032475 1 O s - Vector 2 Occ=2.000000D+00 E=-1.122697D+00 + Vector 2 Occ=2.000000D+00 E=-1.122696D+00 MO Center= 8.1D-02, 1.3D-02, -2.3D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.427440 1 O s 16 0.335939 2 H s - 1 -0.231769 1 O s 5 -0.225556 1 O pz - 18 0.167811 3 H s 6 0.166178 1 O s + 2 0.427440 1 O s 16 0.335938 2 H s + 1 -0.231769 1 O s 5 -0.225555 1 O pz + 18 0.167812 3 H s 6 0.166179 1 O s 17 0.094775 2 H s 3 0.080963 1 O px 8 -0.047500 1 O py 19 -0.031717 3 H s - Vector 3 Occ=2.000000D+00 E=-6.501156D-01 + Vector 3 Occ=2.000000D+00 E=-6.501158D-01 MO Center= 2.1D-02, -2.1D-01, -5.7D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.560018 1 O py 18 -0.278931 3 H s - 16 0.277148 2 H s 5 -0.202078 1 O pz - 6 -0.144815 1 O s 19 -0.125097 3 H s - 17 0.123581 2 H s 8 0.120983 1 O py - 2 -0.073887 1 O s 3 0.072044 1 O px + 16 0.277148 2 H s 5 -0.202079 1 O pz + 6 -0.144814 1 O s 19 -0.125097 3 H s + 17 0.123581 2 H s 8 0.120982 1 O py + 2 -0.073887 1 O s 3 0.072045 1 O px - Vector 4 Occ=2.000000D+00 E=-3.335019D-01 + Vector 4 Occ=2.000000D+00 E=-3.335021D-01 MO Center= -7.1D-02, 8.2D-02, 2.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.534191 1 O pz 6 0.356847 1 O s - 9 0.328973 1 O pz 4 0.224535 1 O py - 3 -0.192026 1 O px 2 0.178812 1 O s - 8 0.136542 1 O py 7 -0.118255 1 O px + 5 0.534192 1 O pz 6 0.356847 1 O s + 9 0.328974 1 O pz 4 0.224535 1 O py + 3 -0.192023 1 O px 2 0.178811 1 O s + 8 0.136542 1 O py 7 -0.118253 1 O px 18 -0.110676 3 H s 16 -0.095109 2 H s - Vector 5 Occ=2.000000D+00 E=-2.796655D-01 + Vector 5 Occ=2.000000D+00 E=-2.796653D-01 MO Center= 9.3D-03, -7.2D-03, -2.6D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.627333 1 O px 7 0.452884 1 O px - 5 0.225263 1 O pz 9 0.162622 1 O pz + 3 0.627333 1 O px 7 0.452885 1 O px + 5 0.225261 1 O pz 9 0.162621 1 O pz 12 -0.063876 1 O dxz 10 0.026353 1 O dxx 15 -0.026334 1 O dzz - Vector 6 Occ=0.000000D+00 E= 1.169342D-01 + Vector 6 Occ=0.000000D+00 E= 1.169343D-01 MO Center= 1.6D-01, -5.5D-01, -4.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.922467 1 O s 19 -1.384590 3 H s - 17 -1.087662 2 H s 8 -0.260095 1 O py - 9 -0.148511 1 O pz 4 -0.139117 1 O py + 6 1.922466 1 O s 19 -1.384594 3 H s + 17 -1.087657 2 H s 8 -0.260096 1 O py + 9 -0.148511 1 O pz 4 -0.139118 1 O py 1 -0.114089 1 O s 2 0.096511 1 O s 10 -0.086958 1 O dxx 15 -0.076584 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.141207D-01 + Vector 7 Occ=0.000000D+00 E= 2.141208D-01 MO Center= 1.9D-01, 1.1D-02, -5.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.697899 2 H s 19 -1.894744 3 H s - 6 -0.851135 1 O s 8 -0.738979 1 O py - 4 -0.284918 1 O py 9 0.200136 1 O pz - 5 0.073935 1 O pz 7 -0.071181 1 O px - 13 0.053541 1 O dyy 14 0.053685 1 O dyz + 17 2.697901 2 H s 19 -1.894741 3 H s + 6 -0.851140 1 O s 8 -0.738979 1 O py + 4 -0.284918 1 O py 9 0.200137 1 O pz + 5 0.073936 1 O pz 7 -0.071182 1 O px + 13 0.053542 1 O dyy 14 0.053685 1 O dyz Vector 8 Occ=0.000000D+00 E= 7.481813D-01 MO Center= -1.0D-01, -1.3D-02, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.316712 1 O pz 17 1.141793 2 H s - 6 -0.803763 1 O s 5 -0.668212 1 O pz - 16 0.538171 2 H s 7 -0.472491 1 O px - 8 -0.337738 1 O py 19 -0.273406 3 H s - 2 -0.248696 1 O s 3 0.240109 1 O px + 9 1.316712 1 O pz 17 1.141790 2 H s + 6 -0.803759 1 O s 5 -0.668213 1 O pz + 16 0.538171 2 H s 7 -0.472489 1 O px + 8 -0.337737 1 O py 19 -0.273407 3 H s + 2 -0.248697 1 O s 3 0.240108 1 O px Vector 9 Occ=0.000000D+00 E= 8.085195D-01 MO Center= -1.4D-03, -5.9D-03, 3.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.988706 1 O px 3 -0.887619 1 O px - 9 0.355025 1 O pz 5 -0.318725 1 O pz + 7 0.988707 1 O px 3 -0.887620 1 O px + 9 0.355022 1 O pz 5 -0.318724 1 O pz 11 -0.036234 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.061296D-01 + Vector 10 Occ=0.000000D+00 E= 9.061297D-01 MO Center= -2.5D-02, 1.3D-01, 7.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.047606 1 O py 17 -1.550929 2 H s - 19 1.270766 3 H s 18 0.895496 3 H s - 16 -0.396364 2 H s 4 -0.350422 1 O py - 6 0.229677 1 O s 9 -0.199911 1 O pz - 5 -0.124454 1 O pz 15 -0.107527 1 O dzz + 8 2.047607 1 O py 17 -1.550930 2 H s + 19 1.270768 3 H s 18 0.895496 3 H s + 16 -0.396364 2 H s 4 -0.350423 1 O py + 6 0.229675 1 O s 9 -0.199913 1 O pz + 5 -0.124453 1 O pz 15 -0.107527 1 O dzz - Vector 11 Occ=0.000000D+00 E= 1.143849D+00 + Vector 11 Occ=0.000000D+00 E= 1.143848D+00 MO Center= 5.2D-02, -3.2D-01, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.780376 2 H s 6 -1.379388 1 O s - 19 -1.315099 3 H s 8 -1.028423 1 O py - 18 0.825557 3 H s 4 0.748489 1 O py - 9 0.481303 1 O pz 13 0.425309 1 O dyy - 16 0.347127 2 H s 7 -0.171874 1 O px + 17 1.780377 2 H s 6 -1.379395 1 O s + 19 -1.315097 3 H s 8 -1.028422 1 O py + 18 0.825557 3 H s 4 0.748488 1 O py + 9 0.481304 1 O pz 13 0.425310 1 O dyy + 16 0.347128 2 H s 7 -0.171875 1 O px Vector 12 Occ=0.000000D+00 E= 1.232132D+00 MO Center= 8.0D-02, -2.2D-01, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.043807 1 O s 17 -1.647020 2 H s - 2 -1.581202 1 O s 19 -1.149107 3 H s - 9 -0.584886 1 O pz 13 -0.480392 1 O dyy - 16 -0.475069 2 H s 15 -0.443016 1 O dzz - 10 -0.338459 1 O dxx 4 0.334904 1 O py + 6 5.043804 1 O s 17 -1.647018 2 H s + 2 -1.581202 1 O s 19 -1.149108 3 H s + 9 -0.584885 1 O pz 13 -0.480391 1 O dyy + 16 -0.475069 2 H s 15 -0.443017 1 O dzz + 10 -0.338459 1 O dxx 4 0.334905 1 O py Vector 13 Occ=0.000000D+00 E= 1.534154D+00 MO Center= 5.6D-02, 1.7D-01, -1.6D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.200036 1 O s 17 -1.510532 2 H s - 14 -1.309250 1 O dyz 2 -0.925708 1 O s + 6 2.200041 1 O s 17 -1.510534 2 H s + 14 -1.309250 1 O dyz 2 -0.925709 1 O s 11 0.469218 1 O dxy 8 0.443129 1 O py - 9 -0.431103 1 O pz 10 -0.376769 1 O dxx + 9 -0.431104 1 O pz 10 -0.376769 1 O dxx 4 -0.277708 1 O py 5 0.215981 1 O pz Vector 14 Occ=0.000000D+00 E= 1.606598D+00 @@ -5501,67 +5544,67 @@ task dft optimize Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.555916 1 O dxy 14 0.558218 1 O dyz - 12 -0.398486 1 O dxz 15 -0.164055 1 O dzz - 10 0.162617 1 O dxx + 12 -0.398487 1 O dxz 15 -0.164055 1 O dzz + 10 0.162618 1 O dxx - Vector 15 Occ=0.000000D+00 E= 1.655036D+00 + Vector 15 Occ=0.000000D+00 E= 1.655037D+00 MO Center= -4.7D-03, 8.6D-03, 1.3D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.020261 1 O dxz 15 -0.668578 1 O dzz - 10 0.568300 1 O dxx 14 -0.421727 1 O dyz - 6 -0.345066 1 O s 17 0.326005 2 H s - 2 0.274816 1 O s 13 0.194437 1 O dyy - 16 -0.159831 2 H s 11 0.152463 1 O dxy + 12 1.020259 1 O dxz 15 -0.668578 1 O dzz + 10 0.568301 1 O dxx 14 -0.421729 1 O dyz + 6 -0.345067 1 O s 17 0.326005 2 H s + 2 0.274816 1 O s 13 0.194436 1 O dyy + 16 -0.159831 2 H s 11 0.152462 1 O dxy - Vector 16 Occ=0.000000D+00 E= 1.679171D+00 + Vector 16 Occ=0.000000D+00 E= 1.679172D+00 MO Center= -8.5D-03, 7.8D-03, 2.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.273857 1 O dxz 10 -0.525636 1 O dxx - 15 0.525188 1 O dzz 11 0.484516 1 O dxy - 14 0.175506 1 O dyz 3 0.038056 1 O px + 12 1.273858 1 O dxz 10 -0.525635 1 O dxx + 15 0.525187 1 O dzz 11 0.484518 1 O dxy + 14 0.175505 1 O dyz 3 0.038056 1 O px - Vector 17 Occ=0.000000D+00 E= 2.797232D+00 + Vector 17 Occ=0.000000D+00 E= 2.797233D+00 MO Center= 8.4D-03, -7.9D-02, -2.3D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.265251 3 H s 6 -1.910637 1 O s - 13 -1.305979 1 O dyy 8 1.245907 1 O py - 10 0.795443 1 O dxx 14 -0.677217 1 O dyz - 15 0.576426 1 O dzz 19 0.536395 3 H s - 16 0.333769 2 H s 4 0.330756 1 O py + 18 2.265252 3 H s 6 -1.910636 1 O s + 13 -1.305980 1 O dyy 8 1.245908 1 O py + 10 0.795444 1 O dxx 14 -0.677214 1 O dyz + 15 0.576427 1 O dzz 19 0.536396 3 H s + 16 0.333768 2 H s 4 0.330756 1 O py Vector 18 Occ=0.000000D+00 E= 3.726569D+00 MO Center= 2.7D-02, 8.2D-02, -7.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.859577 1 O s 13 -1.889222 1 O dyy + 6 5.859578 1 O s 13 -1.889223 1 O dyy 17 -1.837412 2 H s 10 -1.760939 1 O dxx - 15 -1.573277 1 O dzz 9 -0.636298 1 O pz - 16 -0.588919 2 H s 19 -0.516645 3 H s + 15 -1.573277 1 O dzz 9 -0.636297 1 O pz + 16 -0.588918 2 H s 19 -0.516646 3 H s 1 -0.511730 1 O s 18 0.463928 3 H s - Vector 19 Occ=0.000000D+00 E= 4.860786D+00 + Vector 19 Occ=0.000000D+00 E= 4.860787D+00 MO Center= -2.6D-02, -4.9D-02, 7.2D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.715948 2 H s 14 1.949855 1 O dyz - 2 -1.843112 1 O s 5 1.329767 1 O pz - 8 -1.295306 1 O py 15 -1.145285 1 O dzz - 9 1.120366 1 O pz 6 -1.012521 1 O s - 17 1.008370 2 H s 4 -0.957918 1 O py + 2 -1.843113 1 O s 5 1.329768 1 O pz + 8 -1.295307 1 O py 15 -1.145285 1 O dzz + 9 1.120367 1 O pz 6 -1.012521 1 O s + 17 1.008371 2 H s 4 -0.957918 1 O py center of mass -------------- - x = 0.01896813 y = -0.04623544 z = -0.05270557 + x = 0.01896804 y = -0.04623545 z = -0.05270549 moments of inertia (a.u.) ------------------ - 2.456512423662 0.001048856297 0.168796229979 - 0.001048856297 0.530700442814 0.002192522978 - 0.168796229979 0.002192522978 2.047035806985 + 2.456512395443 0.001046939438 0.168795757314 + 0.001046939438 0.530699490760 0.002194431499 + 0.168795757314 0.002194431499 2.047036228057 Multipole analysis of the density --------------------------------- @@ -5570,20 +5613,20 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.187309 -0.075833 -0.075833 0.338974 - 1 0 1 0 -0.349388 0.238436 0.238436 -0.826261 - 1 0 0 1 -0.520736 0.210575 0.210575 -0.941887 + 1 1 0 0 0.187308 -0.075833 -0.075833 0.338973 + 1 0 1 0 -0.349388 0.238437 0.238437 -0.826261 + 1 0 0 1 -0.520737 0.210574 0.210574 -0.941885 - 2 2 0 0 -4.630320 -2.348446 -2.348446 0.066571 - 2 1 1 0 0.041456 0.029085 0.029085 -0.016713 + 2 2 0 0 -4.630321 -2.348446 -2.348446 0.066571 + 2 1 1 0 0.041457 0.029084 0.029084 -0.016711 2 1 0 1 -0.194764 -0.004706 -0.004706 -0.185351 - 2 0 2 0 -3.290206 -2.649705 -2.649705 2.009203 - 2 0 1 1 -0.119080 -0.080227 -0.080227 0.041373 - 2 0 0 2 -4.157510 -2.336796 -2.336796 0.516081 + 2 0 2 0 -3.290206 -2.649705 -2.649705 2.009204 + 2 0 1 1 -0.119081 -0.080226 -0.080226 0.041371 + 2 0 0 2 -4.157511 -2.336796 -2.336796 0.516080 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3594992377667039 1.7700796474093658E-002 + spring length and energy : 1.3594990644796721 1.7700693369780710E-002 Line search: step= 1.00 grad=-4.8D-03 hess= 3.5D-03 energy= -74.587445 mode=downhill new step= 0.69 predicted energy= -74.587784 @@ -5602,7 +5645,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.07565083 -1.33536623 -0.27348941 + 3 H 1.0000 0.07564954 -1.33536643 -0.27348806 Atomic Mass ----------- @@ -5611,13 +5654,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6682849844 + Effective nuclear repulsion energy (a.u.) 15.6682854631 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3126629984 -0.8353015789 -0.9348350644 + 0.3126617146 -0.8353017759 -0.9348337105 NWChem DFT Module @@ -5647,10 +5690,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -5684,50 +5727,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 4.0 - Time prior to 1st pass: 4.0 + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6088641344 -9.03D+01 1.14D-03 4.05D-04 4.1 - d= 0,ls=0.0,diis 2 -74.6089151234 -5.10D-05 1.90D-04 2.18D-05 4.1 - d= 0,ls=0.0,diis 3 -74.6089157002 -5.77D-07 9.25D-05 1.57D-05 4.2 - d= 0,ls=0.0,diis 4 -74.6089169224 -1.22D-06 1.20D-05 2.40D-07 4.2 - d= 0,ls=0.0,diis 5 -74.6089169418 -1.94D-08 2.21D-07 3.96D-11 4.2 + d= 0,ls=0.0,diis 1 -74.6088640740 -9.03D+01 1.14D-03 4.05D-04 3.4 + d= 0,ls=0.0,diis 2 -74.6089150622 -5.10D-05 1.90D-04 2.18D-05 3.4 + d= 0,ls=0.0,diis 3 -74.6089156390 -5.77D-07 9.25D-05 1.57D-05 3.4 + d= 0,ls=0.0,diis 4 -74.6089168611 -1.22D-06 1.20D-05 2.40D-07 3.5 + d= 0,ls=0.0,diis 5 -74.6089168804 -1.94D-08 2.21D-07 3.97D-11 3.5 + d= 0,ls=0.0,diis 6 -74.6089168804 -3.48D-12 3.84D-08 1.87D-12 3.5 - Total DFT energy = -74.608916941794 - One electron energy = -132.252252910037 - Coulomb energy = 51.285951880298 - Exchange-Corr. energy = -9.310900896433 - Nuclear repulsion energy = 15.668284984378 + Total DFT energy = -74.608916880438 + One electron energy = -132.252247399910 + Coulomb energy = 51.285945129989 + Exchange-Corr. energy = -9.310900073580 + Nuclear repulsion energy = 15.668285463063 - Numeric. integr. density = 9.999998438583 + Numeric. integr. density = 9.999998440367 Total iterative time = 0.2s @@ -5753,7 +5797,7 @@ task dft optimize 17 0.095175 2 H s 3 0.078690 1 O px 8 -0.048356 1 O py 19 -0.032635 3 H s - Vector 3 Occ=2.000000D+00 E=-6.510244D-01 + Vector 3 Occ=2.000000D+00 E=-6.510247D-01 MO Center= 1.6D-02, -2.2D-01, -5.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -5763,22 +5807,22 @@ task dft optimize 17 0.123052 2 H s 8 0.120146 1 O py 3 0.078577 1 O px 2 -0.075309 1 O s - Vector 4 Occ=2.000000D+00 E=-3.322428D-01 + Vector 4 Occ=2.000000D+00 E=-3.322426D-01 MO Center= -6.7D-02, 8.2D-02, 2.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.536642 1 O pz 6 0.354239 1 O s - 9 0.331519 1 O pz 4 0.228275 1 O py - 3 -0.183126 1 O px 2 0.177307 1 O s - 8 0.139337 1 O py 7 -0.113153 1 O px + 9 0.331519 1 O pz 4 0.228276 1 O py + 3 -0.183127 1 O px 2 0.177307 1 O s + 8 0.139337 1 O py 7 -0.113154 1 O px 18 -0.110593 3 H s 16 -0.094995 2 H s - Vector 5 Occ=2.000000D+00 E=-2.793195D-01 + Vector 5 Occ=2.000000D+00 E=-2.793196D-01 MO Center= 8.8D-03, -7.2D-03, -2.6D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.629458 1 O px 7 0.454663 1 O px - 5 0.218682 1 O pz 9 0.157956 1 O pz + 5 0.218683 1 O pz 9 0.157956 1 O pz 12 -0.064467 1 O dxz 15 -0.025430 1 O dzz 10 0.025133 1 O dxx @@ -5787,29 +5831,29 @@ task dft optimize Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919473 1 O s 19 -1.388742 3 H s - 17 -1.081259 2 H s 8 -0.263734 1 O py - 9 -0.147275 1 O pz 4 -0.141326 1 O py + 17 -1.081260 2 H s 8 -0.263734 1 O py + 9 -0.147274 1 O pz 4 -0.141326 1 O py 1 -0.114111 1 O s 2 0.096965 1 O s 10 -0.086701 1 O dxx 15 -0.076237 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.134520D-01 + Vector 7 Occ=0.000000D+00 E= 2.134519D-01 MO Center= 1.8D-01, 1.5D-02, -5.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.691163 2 H s 19 -1.874966 3 H s - 6 -0.861133 1 O s 8 -0.736210 1 O py + 17 2.691162 2 H s 19 -1.874966 3 H s + 6 -0.861132 1 O s 8 -0.736210 1 O py 4 -0.284117 1 O py 9 0.201841 1 O pz - 7 -0.080798 1 O px 5 0.074580 1 O pz + 7 -0.080798 1 O px 5 0.074581 1 O pz 13 0.054028 1 O dyy 14 0.053537 1 O dyz - Vector 8 Occ=0.000000D+00 E= 7.490294D-01 + Vector 8 Occ=0.000000D+00 E= 7.490295D-01 MO Center= -1.0D-01, -1.0D-02, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.319469 1 O pz 17 1.137433 2 H s - 6 -0.799693 1 O s 5 -0.672605 1 O pz - 16 0.535808 2 H s 7 -0.463185 1 O px - 8 -0.329883 1 O py 19 -0.275294 3 H s + 6 -0.799694 1 O s 5 -0.672605 1 O pz + 16 0.535808 2 H s 7 -0.463186 1 O px + 8 -0.329882 1 O py 19 -0.275293 3 H s 2 -0.247894 1 O s 3 0.230967 1 O px Vector 9 Occ=0.000000D+00 E= 8.085985D-01 @@ -5817,47 +5861,47 @@ task dft optimize Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.992163 1 O px 3 -0.890885 1 O px - 9 0.344691 1 O pz 5 -0.309506 1 O pz + 9 0.344692 1 O pz 5 -0.309506 1 O pz 11 -0.036714 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.075055D-01 + Vector 10 Occ=0.000000D+00 E= 9.075057D-01 MO Center= -2.2D-02, 1.3D-01, 7.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.041586 1 O py 17 -1.536121 2 H s - 19 1.254241 3 H s 18 0.900164 3 H s + 8 2.041587 1 O py 17 -1.536122 2 H s + 19 1.254242 3 H s 18 0.900164 3 H s 16 -0.391436 2 H s 4 -0.349001 1 O py - 6 0.218446 1 O s 9 -0.204194 1 O pz + 6 0.218444 1 O s 9 -0.204196 1 O pz 5 -0.122025 1 O pz 15 -0.107939 1 O dzz - Vector 11 Occ=0.000000D+00 E= 1.136968D+00 + Vector 11 Occ=0.000000D+00 E= 1.136967D+00 MO Center= 4.5D-02, -3.2D-01, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.788922 2 H s 6 -1.403636 1 O s - 19 -1.314105 3 H s 8 -1.036865 1 O py - 18 0.822610 3 H s 4 0.746040 1 O py - 9 0.484638 1 O pz 13 0.421242 1 O dyy - 16 0.358633 2 H s 7 -0.183405 1 O px + 17 1.788925 2 H s 6 -1.403649 1 O s + 19 -1.314101 3 H s 8 -1.036864 1 O py + 18 0.822610 3 H s 4 0.746039 1 O py + 9 0.484640 1 O pz 13 0.421243 1 O dyy + 16 0.358635 2 H s 7 -0.183406 1 O px Vector 12 Occ=0.000000D+00 E= 1.231766D+00 MO Center= 7.3D-02, -2.2D-01, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.027040 1 O s 17 -1.641923 2 H s - 2 -1.578617 1 O s 19 -1.146665 3 H s - 9 -0.578695 1 O pz 13 -0.474449 1 O dyy - 16 -0.474240 2 H s 15 -0.445659 1 O dzz - 4 0.339316 1 O py 10 -0.340881 1 O dxx + 6 5.027036 1 O s 17 -1.641918 2 H s + 2 -1.578617 1 O s 19 -1.146669 3 H s + 9 -0.578692 1 O pz 13 -0.474448 1 O dyy + 16 -0.474239 2 H s 15 -0.445659 1 O dzz + 4 0.339318 1 O py 10 -0.340882 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.534013D+00 MO Center= 5.7D-02, 1.7D-01, -1.6D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.222744 1 O s 17 -1.520865 2 H s - 14 -1.310542 1 O dyz 2 -0.933212 1 O s + 6 2.222746 1 O s 17 -1.520866 2 H s + 14 -1.310542 1 O dyz 2 -0.933213 1 O s 11 0.468947 1 O dxy 8 0.443123 1 O py - 9 -0.435449 1 O pz 10 -0.370935 1 O dxx + 9 -0.435450 1 O pz 10 -0.370935 1 O dxx 4 -0.278056 1 O py 5 0.217782 1 O pz Vector 14 Occ=0.000000D+00 E= 1.606009D+00 @@ -5865,45 +5909,45 @@ task dft optimize Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.554026 1 O dxy 14 0.547578 1 O dyz - 12 -0.401959 1 O dxz 10 0.184486 1 O dxx + 12 -0.401959 1 O dxz 10 0.184487 1 O dxx 15 -0.161913 1 O dzz Vector 15 Occ=0.000000D+00 E= 1.656923D+00 MO Center= -4.8D-03, 8.5D-03, 1.4D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.987858 1 O dxz 15 -0.678972 1 O dzz - 10 0.581518 1 O dxx 14 -0.448043 1 O dyz - 6 -0.329767 1 O s 17 0.314143 2 H s - 2 0.265578 1 O s 13 0.188264 1 O dyy - 16 -0.156429 2 H s 8 -0.145370 1 O py + 12 0.987857 1 O dxz 15 -0.678972 1 O dzz + 10 0.581519 1 O dxx 14 -0.448045 1 O dyz + 6 -0.329765 1 O s 17 0.314141 2 H s + 2 0.265577 1 O s 13 0.188264 1 O dyy + 16 -0.156428 2 H s 8 -0.145370 1 O py Vector 16 Occ=0.000000D+00 E= 1.680273D+00 MO Center= -8.0D-03, 8.0D-03, 2.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.296354 1 O dxz 15 0.511195 1 O dzz - 11 0.508113 1 O dxy 10 -0.503933 1 O dxx - 14 0.152651 1 O dyz 3 0.037663 1 O px + 11 0.508114 1 O dxy 10 -0.503932 1 O dxx + 14 0.152650 1 O dyz 3 0.037663 1 O px Vector 17 Occ=0.000000D+00 E= 2.788462D+00 MO Center= 6.7D-03, -8.1D-02, -2.3D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.248365 3 H s 6 -1.892487 1 O s - 13 -1.313259 1 O dyy 8 1.245941 1 O py - 10 0.799519 1 O dxx 14 -0.657797 1 O dyz - 15 0.581452 1 O dzz 19 0.530061 3 H s - 16 0.327793 2 H s 4 0.324362 1 O py + 18 2.248366 3 H s 6 -1.892487 1 O s + 13 -1.313260 1 O dyy 8 1.245942 1 O py + 10 0.799519 1 O dxx 14 -0.657793 1 O dyz + 15 0.581453 1 O dzz 19 0.530062 3 H s + 16 0.327793 2 H s 4 0.324363 1 O py Vector 18 Occ=0.000000D+00 E= 3.727200D+00 MO Center= 2.7D-02, 8.1D-02, -7.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.863284 1 O s 13 -1.888990 1 O dyy - 17 -1.842000 2 H s 10 -1.760794 1 O dxx - 15 -1.572304 1 O dzz 9 -0.637810 1 O pz - 16 -0.591792 2 H s 19 -0.514418 3 H s + 6 5.863285 1 O s 13 -1.888990 1 O dyy + 17 -1.842001 2 H s 10 -1.760794 1 O dxx + 15 -1.572303 1 O dzz 9 -0.637810 1 O pz + 16 -0.591793 2 H s 19 -0.514418 3 H s 1 -0.511547 1 O s 18 0.460430 3 H s Vector 19 Occ=0.000000D+00 E= 4.862896D+00 @@ -5911,21 +5955,21 @@ task dft optimize Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.718448 2 H s 14 1.946149 1 O dyz - 2 -1.846251 1 O s 5 1.330994 1 O pz - 8 -1.295045 1 O py 15 -1.147857 1 O dzz - 9 1.123419 1 O pz 6 -1.007833 1 O s + 2 -1.846252 1 O s 5 1.330994 1 O pz + 8 -1.295045 1 O py 15 -1.147858 1 O dzz + 9 1.123419 1 O pz 6 -1.007831 1 O s 17 1.007508 2 H s 4 -0.955597 1 O py center of mass -------------- - x = 0.01749582 y = -0.04674135 z = -0.05231099 + x = 0.01749575 y = -0.04674136 z = -0.05231091 moments of inertia (a.u.) ------------------ - 2.476726797446 -0.032365428811 0.162341417220 - -0.032365428811 0.523766556339 0.009274511619 - 0.162341417220 0.009274511619 2.066698371401 + 2.476726705502 -0.032367084609 0.162341051686 + -0.032367084609 0.523765802236 0.009276226091 + 0.162341051686 0.009276226091 2.066698732579 Multipole analysis of the density --------------------------------- @@ -5934,16 +5978,16 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.174936 -0.068864 -0.068864 0.312663 + 1 1 0 0 0.174935 -0.068863 -0.068863 0.312662 1 0 1 0 -0.354002 0.240650 0.240650 -0.835302 - 1 0 0 1 -0.518313 0.208261 0.208261 -0.934835 + 1 0 0 1 -0.518312 0.208261 0.208261 -0.934834 - 2 2 0 0 -4.635517 -2.348708 -2.348708 0.061898 - 2 1 1 0 0.063422 0.022961 0.022961 0.017500 - 2 1 0 1 -0.189527 -0.006045 -0.006045 -0.177437 - 2 0 2 0 -3.282017 -2.657642 -2.657642 2.033268 - 2 0 1 1 -0.123276 -0.078884 -0.078884 0.034493 - 2 0 0 2 -4.161890 -2.337032 -2.337032 0.512175 + 2 2 0 0 -4.635517 -2.348707 -2.348707 0.061898 + 2 1 1 0 0.063423 0.022961 0.022961 0.017502 + 2 1 0 1 -0.189527 -0.006045 -0.006045 -0.177436 + 2 0 2 0 -3.282016 -2.657642 -2.657642 2.033268 + 2 0 1 1 -0.123277 -0.078884 -0.078884 0.034491 + 2 0 0 2 -4.161890 -2.337032 -2.337032 0.512174 General Information @@ -5957,10 +6001,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -5994,16 +6038,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -6023,24 +6067,24 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.075651 -1.335366 -0.273489 -0.027930 0.592542 0.105125 + 3 H 0.075650 -1.335366 -0.273488 -0.027929 0.592542 0.105124 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3651822123807658 2.1243604054256088E-002 - spring forces : -3.6120367823325637E-002 0.63758613575828105 0.13058070149241929 - spring deriv : -0.65182212380765492 + spring length and energy : 1.3651820626887095 2.1243506481774074E-002 + spring forces : -3.6119675846377847E-002 0.63758483549759348 0.13057976947345531 + spring deriv : -0.65182062688709186 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -74.58767334 -1.5D-03 0.04504 0.01746 0.02115 0.05816 4.4 +@ 7 -74.58767337 -1.5D-03 0.04504 0.01746 0.02115 0.05816 3.6 @@ -6071,10 +6115,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -6108,50 +6152,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 4.4 - Time prior to 1st pass: 4.4 + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6079551772 -9.03D+01 1.68D-03 8.79D-04 4.4 - d= 0,ls=0.0,diis 2 -74.6080601620 -1.05D-04 1.84D-04 2.33D-05 4.5 - d= 0,ls=0.0,diis 3 -74.6080613685 -1.21D-06 7.97D-05 9.32D-06 4.5 - d= 0,ls=0.0,diis 4 -74.6080620306 -6.62D-07 2.02D-05 7.26D-07 4.5 - d= 0,ls=0.0,diis 5 -74.6080620900 -5.94D-08 5.74D-07 2.36D-10 4.6 + d= 0,ls=0.0,diis 1 -74.6079551650 -9.03D+01 1.68D-03 8.79D-04 3.6 + d= 0,ls=0.0,diis 2 -74.6080601510 -1.05D-04 1.84D-04 2.33D-05 3.6 + d= 0,ls=0.0,diis 3 -74.6080613577 -1.21D-06 7.97D-05 9.32D-06 3.7 + d= 0,ls=0.0,diis 4 -74.6080620197 -6.62D-07 2.02D-05 7.26D-07 3.7 + d= 0,ls=0.0,diis 5 -74.6080620791 -5.94D-08 5.74D-07 2.36D-10 3.7 + d= 0,ls=0.0,diis 6 -74.6080620791 -2.15D-11 8.37D-08 8.75D-12 3.7 - Total DFT energy = -74.608062089995 - One electron energy = -132.264152702252 - Coulomb energy = 51.293166368512 - Exchange-Corr. energy = -9.311658720692 - Nuclear repulsion energy = 15.674582964437 + Total DFT energy = -74.608062079112 + One electron energy = -132.264171185526 + Coulomb energy = 51.293187327118 + Exchange-Corr. energy = -9.311661241181 + Nuclear repulsion energy = 15.674583020477 - Numeric. integr. density = 9.999999037302 + Numeric. integr. density = 9.999999039316 Total iterative time = 0.2s @@ -6175,9 +6220,9 @@ task dft optimize 1 -0.232621 1 O s 5 -0.222532 1 O pz 6 0.171953 1 O s 18 0.165064 3 H s 17 0.095340 2 H s 3 0.076336 1 O px - 8 -0.049181 1 O py 19 -0.034135 3 H s + 8 -0.049181 1 O py 19 -0.034136 3 H s - Vector 3 Occ=2.000000D+00 E=-6.563694D-01 + Vector 3 Occ=2.000000D+00 E=-6.563699D-01 MO Center= 1.1D-02, -2.2D-01, -5.0D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -6185,9 +6230,9 @@ task dft optimize 16 0.277420 2 H s 5 -0.208823 1 O pz 6 -0.146880 1 O s 19 -0.125157 3 H s 17 0.123446 2 H s 8 0.115294 1 O py - 3 0.084763 1 O px 2 -0.077094 1 O s + 3 0.084764 1 O px 2 -0.077094 1 O s - Vector 4 Occ=2.000000D+00 E=-3.297988D-01 + Vector 4 Occ=2.000000D+00 E=-3.297986D-01 MO Center= -6.4D-02, 8.4D-02, 1.9D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -6197,159 +6242,159 @@ task dft optimize 8 0.145907 1 O py 7 -0.109760 1 O px 18 -0.109871 3 H s 16 -0.094833 2 H s - Vector 5 Occ=2.000000D+00 E=-2.792130D-01 + Vector 5 Occ=2.000000D+00 E=-2.792131D-01 MO Center= 8.3D-03, -7.4D-03, -2.5D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.630894 1 O px 7 0.455738 1 O px - 5 0.214156 1 O pz 9 0.154699 1 O pz + 5 0.214155 1 O pz 9 0.154699 1 O pz 12 -0.063683 1 O dxz - Vector 6 Occ=0.000000D+00 E= 1.181182D-01 + Vector 6 Occ=0.000000D+00 E= 1.181181D-01 MO Center= 1.3D-01, -5.7D-01, -4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.928073 1 O s 19 -1.394037 3 H s - 17 -1.084788 2 H s 8 -0.263382 1 O py + 6 1.928072 1 O s 19 -1.394040 3 H s + 17 -1.084784 2 H s 8 -0.263383 1 O py 4 -0.140876 1 O py 9 -0.140773 1 O pz - 1 -0.114507 1 O s 2 0.097109 1 O s + 1 -0.114506 1 O s 2 0.097109 1 O s 10 -0.086944 1 O dxx 15 -0.076667 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.125924D-01 + Vector 7 Occ=0.000000D+00 E= 2.125923D-01 MO Center= 1.8D-01, 1.2D-02, -5.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.676285 2 H s 19 -1.862410 3 H s - 6 -0.854257 1 O s 8 -0.733573 1 O py - 4 -0.281748 1 O py 9 0.211713 1 O pz + 17 2.676286 2 H s 19 -1.862407 3 H s + 6 -0.854260 1 O s 8 -0.733573 1 O py + 4 -0.281747 1 O py 9 0.211714 1 O pz 7 -0.090232 1 O px 5 0.078359 1 O pz 13 0.054667 1 O dyy 18 -0.053897 3 H s - Vector 8 Occ=0.000000D+00 E= 7.512153D-01 + Vector 8 Occ=0.000000D+00 E= 7.512154D-01 MO Center= -9.5D-02, -9.8D-04, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.319696 1 O pz 17 1.117179 2 H s - 6 -0.793463 1 O s 5 -0.678094 1 O pz - 16 0.526217 2 H s 7 -0.455166 1 O px - 8 -0.287483 1 O py 19 -0.272355 3 H s - 2 -0.244882 1 O s 3 0.225130 1 O px + 9 1.319697 1 O pz 17 1.117180 2 H s + 6 -0.793465 1 O s 5 -0.678095 1 O pz + 16 0.526217 2 H s 7 -0.455165 1 O px + 8 -0.287482 1 O py 19 -0.272354 3 H s + 2 -0.244881 1 O s 3 0.225130 1 O px - Vector 9 Occ=0.000000D+00 E= 8.085838D-01 + Vector 9 Occ=0.000000D+00 E= 8.085837D-01 MO Center= -1.5D-03, -6.0D-03, 3.9D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.994385 1 O px 3 -0.892917 1 O px - 9 0.337542 1 O pz 5 -0.303099 1 O pz + 7 0.994386 1 O px 3 -0.892917 1 O px + 9 0.337542 1 O pz 5 -0.303098 1 O pz 11 -0.036827 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.122769D-01 + Vector 10 Occ=0.000000D+00 E= 9.122771D-01 MO Center= -2.1D-02, 1.2D-01, 7.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.064581 1 O py 17 -1.560422 2 H s - 19 1.288680 3 H s 18 0.896436 3 H s - 16 -0.390259 2 H s 4 -0.355092 1 O py - 9 -0.257337 1 O pz 6 0.183293 1 O s - 7 0.139042 1 O px 13 0.106404 1 O dyy + 8 2.064581 1 O py 17 -1.560421 2 H s + 19 1.288681 3 H s 18 0.896437 3 H s + 16 -0.390258 2 H s 4 -0.355091 1 O py + 9 -0.257338 1 O pz 6 0.183287 1 O s + 7 0.139043 1 O px 13 0.106405 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.130733D+00 MO Center= 4.1D-02, -2.8D-01, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.853429 2 H s 6 -1.671935 1 O s - 19 -1.234259 3 H s 8 -1.009262 1 O py - 18 0.820239 3 H s 4 0.718521 1 O py + 17 1.853429 2 H s 6 -1.671936 1 O s + 19 -1.234259 3 H s 8 -1.009263 1 O py + 18 0.820238 3 H s 4 0.718521 1 O py 9 0.517045 1 O pz 13 0.444030 1 O dyy - 16 0.396981 2 H s 7 -0.200778 1 O px + 16 0.396982 2 H s 7 -0.200778 1 O px Vector 12 Occ=0.000000D+00 E= 1.233088D+00 MO Center= 6.1D-02, -2.6D-01, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.926393 1 O s 2 -1.573640 1 O s - 17 -1.541188 2 H s 19 -1.211582 3 H s - 9 -0.532636 1 O pz 15 -0.463220 1 O dzz - 16 -0.457223 2 H s 13 -0.432337 1 O dyy + 6 4.926391 1 O s 2 -1.573640 1 O s + 17 -1.541187 2 H s 19 -1.211582 3 H s + 9 -0.532635 1 O pz 15 -0.463220 1 O dzz + 16 -0.457223 2 H s 13 -0.432336 1 O dyy 4 0.379140 1 O py 10 -0.354239 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.532739D+00 MO Center= 6.0D-02, 1.7D-01, -1.6D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.274809 1 O s 17 -1.544409 2 H s + 6 2.274812 1 O s 17 -1.544411 2 H s 14 -1.312416 1 O dyz 2 -0.949801 1 O s - 11 0.466789 1 O dxy 9 -0.446298 1 O pz - 8 0.442808 1 O py 10 -0.363918 1 O dxx - 4 -0.278363 1 O py 12 -0.232287 1 O dxz + 11 0.466789 1 O dxy 9 -0.446299 1 O pz + 8 0.442808 1 O py 10 -0.363917 1 O dxx + 4 -0.278363 1 O py 12 -0.232288 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.603522D+00 MO Center= 6.8D-04, 5.1D-03, -1.6D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.544895 1 O dxy 14 0.538468 1 O dyz - 12 -0.421792 1 O dxz 10 0.205684 1 O dxx - 15 -0.166876 1 O dzz 13 -0.038807 1 O dyy + 11 1.544895 1 O dxy 14 0.538467 1 O dyz + 12 -0.421792 1 O dxz 10 0.205685 1 O dxx + 15 -0.166876 1 O dzz 13 -0.038808 1 O dyy 3 -0.025413 1 O px 7 0.025042 1 O px Vector 15 Occ=0.000000D+00 E= 1.661088D+00 MO Center= -5.0D-03, 8.4D-03, 1.5D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.962454 1 O dxz 15 -0.679084 1 O dzz - 10 0.595330 1 O dxx 14 -0.497464 1 O dyz - 6 -0.300706 1 O s 17 0.289040 2 H s - 2 0.247880 1 O s 13 0.168560 1 O dyy - 16 -0.148032 2 H s 11 0.139401 1 O dxy + 12 0.962452 1 O dxz 15 -0.679084 1 O dzz + 10 0.595331 1 O dxx 14 -0.497466 1 O dyz + 6 -0.300704 1 O s 17 0.289039 2 H s + 2 0.247879 1 O s 13 0.168559 1 O dyy + 16 -0.148031 2 H s 11 0.139401 1 O dxy Vector 16 Occ=0.000000D+00 E= 1.682294D+00 MO Center= -7.6D-03, 8.3D-03, 2.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.305918 1 O dxz 11 0.543734 1 O dxy - 15 0.499288 1 O dzz 10 -0.485980 1 O dxx - 14 0.143614 1 O dyz 3 0.036877 1 O px + 12 1.305919 1 O dxz 11 0.543735 1 O dxy + 15 0.499288 1 O dzz 10 -0.485979 1 O dxx + 14 0.143613 1 O dyz 3 0.036877 1 O px Vector 17 Occ=0.000000D+00 E= 2.792597D+00 MO Center= 4.7D-03, -8.3D-02, -2.0D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.258142 3 H s 6 -1.881643 1 O s - 13 -1.335240 1 O dyy 8 1.266706 1 O py - 10 0.802445 1 O dxx 15 0.606326 1 O dzz - 14 -0.570116 1 O dyz 19 0.540781 3 H s - 4 0.334241 1 O py 16 0.315120 2 H s + 13 -1.335241 1 O dyy 8 1.266707 1 O py + 10 0.802446 1 O dxx 15 0.606327 1 O dzz + 14 -0.570112 1 O dyz 19 0.540782 3 H s + 4 0.334241 1 O py 16 0.315119 2 H s Vector 18 Occ=0.000000D+00 E= 3.730844D+00 MO Center= 2.8D-02, 8.3D-02, -7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.874352 1 O s 13 -1.898959 1 O dyy + 6 5.874352 1 O s 13 -1.898960 1 O dyy 17 -1.852966 2 H s 10 -1.759210 1 O dxx - 15 -1.566127 1 O dzz 9 -0.640575 1 O pz - 16 -0.604134 2 H s 1 -0.511259 1 O s - 19 -0.512559 3 H s 18 0.473320 3 H s + 15 -1.566126 1 O dzz 9 -0.640575 1 O pz + 16 -0.604135 2 H s 1 -0.511259 1 O s + 19 -0.512559 3 H s 18 0.473321 3 H s Vector 19 Occ=0.000000D+00 E= 4.869202D+00 MO Center= -2.5D-02, -4.8D-02, 6.9D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.725071 2 H s 14 1.933417 1 O dyz + 16 4.725071 2 H s 14 1.933416 1 O dyz 2 -1.855048 1 O s 5 1.333285 1 O pz 8 -1.297426 1 O py 15 -1.158028 1 O dzz - 9 1.135565 1 O pz 17 1.009053 2 H s - 6 -0.976904 1 O s 4 -0.949668 1 O py + 9 1.135566 1 O pz 17 1.009053 2 H s + 6 -0.976903 1 O s 4 -0.949668 1 O py center of mass -------------- - x = 0.01591712 y = -0.04704644 z = -0.05036116 + x = 0.01591705 y = -0.04704646 z = -0.05036108 moments of inertia (a.u.) ------------------ - 2.476537775763 -0.068832023682 0.154945650821 - -0.068832023682 0.506837527691 0.053493063361 - 0.154945650821 0.053493063361 2.078338804608 + 2.476537873334 -0.068833867171 0.154945337041 + -0.068833867171 0.506836907241 0.053494839464 + 0.154945337041 0.053494839464 2.078339342230 Multipole analysis of the density --------------------------------- @@ -6358,20 +6403,20 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.162301 -0.061075 -0.061075 0.284451 - 1 0 1 0 -0.360132 0.240311 0.240311 -0.840754 - 1 0 0 1 -0.504695 0.197648 0.197648 -0.899990 + 1 1 0 0 0.162301 -0.061074 -0.061074 0.284449 + 1 0 1 0 -0.360131 0.240311 0.240311 -0.840754 + 1 0 0 1 -0.504694 0.197647 0.197647 -0.899989 - 2 2 0 0 -4.635191 -2.346808 -2.346808 0.058425 - 2 1 1 0 0.086077 0.015581 0.015581 0.054915 - 2 1 0 1 -0.183451 -0.007692 -0.007692 -0.168068 - 2 0 2 0 -3.273643 -2.660751 -2.660751 2.047859 - 2 0 1 1 -0.148406 -0.068835 -0.068835 -0.010736 - 2 0 0 2 -4.170124 -2.332227 -2.332227 0.494329 + 2 2 0 0 -4.635190 -2.346808 -2.346808 0.058425 + 2 1 1 0 0.086079 0.015581 0.015581 0.054917 + 2 1 0 1 -0.183451 -0.007692 -0.007692 -0.168067 + 2 0 2 0 -3.273643 -2.660751 -2.660751 2.047860 + 2 0 1 1 -0.148407 -0.068835 -0.068835 -0.010738 + 2 0 0 2 -4.170125 -2.332227 -2.332227 0.494329 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3627164202761195 1.9666746861254098E-002 + spring length and energy : 1.3627163630539654 1.9666710973583797E-002 Line search: step= 1.00 grad=-8.7D-04 hess= 1.5D-04 energy= -74.588395 mode=downhill new step= 2.90 predicted energy= -74.588938 @@ -6390,7 +6435,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.00613645 -1.35117235 -0.17247540 + 3 H 1.0000 -0.00613868 -1.35117278 -0.17247324 Atomic Mass ----------- @@ -6399,13 +6444,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6683463877 + Effective nuclear repulsion energy (a.u.) 15.6683453498 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2308757154 -0.8511076994 -0.8338210536 + 0.2308734859 -0.8511081298 -0.8338188928 NWChem DFT Module @@ -6435,10 +6480,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -6472,50 +6517,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 4.6 - Time prior to 1st pass: 4.6 + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6081235494 -9.03D+01 3.21D-03 3.18D-03 4.7 - d= 0,ls=0.0,diis 2 -74.6085087150 -3.85D-04 2.87D-04 5.74D-05 4.7 - d= 0,ls=0.0,diis 3 -74.6085130730 -4.36D-06 7.89D-05 7.82D-06 4.7 - d= 0,ls=0.0,diis 4 -74.6085137263 -6.53D-07 1.09D-05 2.16D-07 4.8 - d= 0,ls=0.0,diis 5 -74.6085137429 -1.67D-08 1.33D-06 2.35D-09 4.8 + d= 0,ls=0.0,diis 1 -74.6081236559 -9.03D+01 3.21D-03 3.18D-03 3.8 + d= 0,ls=0.0,diis 2 -74.6085088330 -3.85D-04 2.87D-04 5.74D-05 3.9 + d= 0,ls=0.0,diis 3 -74.6085131912 -4.36D-06 7.89D-05 7.82D-06 3.9 + d= 0,ls=0.0,diis 4 -74.6085138444 -6.53D-07 1.09D-05 2.16D-07 3.9 + d= 0,ls=0.0,diis 5 -74.6085138611 -1.67D-08 1.33D-06 2.35D-09 3.9 + d= 0,ls=0.0,diis 6 -74.6085138613 -1.95D-10 1.56D-07 2.94D-11 3.9 - Total DFT energy = -74.608513742924 - One electron energy = -132.258450483640 - Coulomb energy = 51.292983402470 - Exchange-Corr. energy = -9.311393049458 - Nuclear repulsion energy = 15.668346387704 + Total DFT energy = -74.608513861290 + One electron energy = -132.258541618781 + Coulomb energy = 51.293088426134 + Exchange-Corr. energy = -9.311406018424 + Nuclear repulsion energy = 15.668345349781 - Numeric. integr. density = 9.999999146792 + Numeric. integr. density = 9.999999157270 Total iterative time = 0.2s @@ -6535,30 +6581,30 @@ task dft optimize MO Center= 7.1D-02, 1.7D-02, -2.2D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.428600 1 O s 16 0.338574 2 H s + 2 0.428600 1 O s 16 0.338573 2 H s 1 -0.233808 1 O s 5 -0.217646 1 O pz 6 0.179278 1 O s 18 0.162353 3 H s 17 0.095967 2 H s 3 0.071960 1 O px - 8 -0.051163 1 O py 19 -0.037296 3 H s + 8 -0.051164 1 O py 19 -0.037296 3 H s - Vector 3 Occ=2.000000D+00 E=-6.654271D-01 + Vector 3 Occ=2.000000D+00 E=-6.654278D-01 MO Center= 2.3D-03, -2.2D-01, -3.9D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.546759 1 O py 18 -0.282693 3 H s - 16 0.278306 2 H s 5 -0.220065 1 O pz + 16 0.278307 2 H s 5 -0.220066 1 O pz 6 -0.148615 1 O s 19 -0.125727 3 H s - 17 0.124169 2 H s 8 0.106733 1 O py - 3 0.096311 1 O px 2 -0.080954 1 O s + 17 0.124170 2 H s 8 0.106733 1 O py + 3 0.096311 1 O px 2 -0.080953 1 O s - Vector 4 Occ=2.000000D+00 E=-3.250801D-01 + Vector 4 Occ=2.000000D+00 E=-3.250795D-01 MO Center= -5.7D-02, 8.7D-02, 1.9D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.538566 1 O pz 9 0.338953 1 O pz - 6 0.334327 1 O s 4 0.255073 1 O py + 5 0.538566 1 O pz 9 0.338954 1 O pz + 6 0.334326 1 O s 4 0.255073 1 O py 2 0.167270 1 O s 3 -0.162636 1 O px - 8 0.158595 1 O py 18 -0.108410 3 H s + 8 0.158596 1 O py 18 -0.108410 3 H s 7 -0.102446 1 O px 16 -0.094380 2 H s Vector 5 Occ=2.000000D+00 E=-2.788628D-01 @@ -6569,153 +6615,153 @@ task dft optimize 5 0.205031 1 O pz 9 0.148172 1 O pz 12 -0.062060 1 O dxz 4 -0.029049 1 O py - Vector 6 Occ=0.000000D+00 E= 1.199206D-01 + Vector 6 Occ=0.000000D+00 E= 1.199204D-01 MO Center= 9.7D-02, -5.8D-01, -3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.939526 1 O s 19 -1.405847 3 H s - 17 -1.085094 2 H s 8 -0.264558 1 O py - 4 -0.141259 1 O py 9 -0.127955 1 O pz + 6 1.939524 1 O s 19 -1.405853 3 H s + 17 -1.085086 2 H s 8 -0.264559 1 O py + 4 -0.141260 1 O py 9 -0.127954 1 O pz 1 -0.115142 1 O s 2 0.097722 1 O s - 10 -0.087031 1 O dxx 15 -0.077092 1 O dzz + 10 -0.087030 1 O dxx 15 -0.077091 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.107936D-01 + Vector 7 Occ=0.000000D+00 E= 2.107935D-01 MO Center= 1.7D-01, 1.1D-02, -5.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.650563 2 H s 19 -1.830564 3 H s - 6 -0.850743 1 O s 8 -0.726496 1 O py - 4 -0.276971 1 O py 9 0.230565 1 O pz + 17 2.650566 2 H s 19 -1.830558 3 H s + 6 -0.850749 1 O s 8 -0.726495 1 O py + 4 -0.276971 1 O py 9 0.230566 1 O pz 7 -0.107953 1 O px 5 0.085448 1 O pz 13 0.055919 1 O dyy 18 -0.056135 3 H s - Vector 8 Occ=0.000000D+00 E= 7.551873D-01 + Vector 8 Occ=0.000000D+00 E= 7.551876D-01 MO Center= -8.4D-02, 1.4D-02, 2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.317252 1 O pz 17 1.080021 2 H s - 6 -0.783433 1 O s 5 -0.687432 1 O pz - 16 0.509339 2 H s 7 -0.436119 1 O px - 19 -0.267186 3 H s 2 -0.238219 1 O s - 4 -0.229439 1 O py 3 0.212000 1 O px + 9 1.317252 1 O pz 17 1.080022 2 H s + 6 -0.783436 1 O s 5 -0.687432 1 O pz + 16 0.509339 2 H s 7 -0.436118 1 O px + 19 -0.267186 3 H s 2 -0.238218 1 O s + 4 -0.229440 1 O py 3 0.211999 1 O px - Vector 9 Occ=0.000000D+00 E= 8.085830D-01 + Vector 9 Occ=0.000000D+00 E= 8.085831D-01 MO Center= -1.6D-03, -6.1D-03, 4.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.998322 1 O px 3 -0.896602 1 O px - 9 0.323158 1 O pz 5 -0.290231 1 O pz - 8 -0.045785 1 O py 4 0.041120 1 O py + 7 0.998323 1 O px 3 -0.896602 1 O px + 9 0.323157 1 O pz 5 -0.290231 1 O pz + 8 -0.045786 1 O py 4 0.041121 1 O py 11 -0.037216 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.213312D-01 + Vector 10 Occ=0.000000D+00 E= 9.213315D-01 MO Center= -1.9D-02, 9.4D-02, 7.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.089654 1 O py 17 -1.582590 2 H s - 19 1.333894 3 H s 18 0.894190 3 H s - 16 -0.381107 2 H s 4 -0.361980 1 O py - 9 -0.351405 1 O pz 7 0.209585 1 O px - 13 0.131453 1 O dyy 6 0.104440 1 O s + 8 2.089653 1 O py 17 -1.582585 2 H s + 19 1.333893 3 H s 18 0.894192 3 H s + 16 -0.381105 2 H s 4 -0.361979 1 O py + 9 -0.351406 1 O pz 7 0.209587 1 O px + 13 0.131455 1 O dyy 6 0.104429 1 O s - Vector 11 Occ=0.000000D+00 E= 1.114587D+00 + Vector 11 Occ=0.000000D+00 E= 1.114586D+00 MO Center= 3.3D-02, -2.2D-01, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.993594 1 O s 17 -1.926625 2 H s - 19 1.135862 3 H s 8 0.984319 1 O py - 18 -0.805495 3 H s 4 -0.679240 1 O py - 9 -0.555056 1 O pz 13 -0.457268 1 O dyy - 16 -0.454842 2 H s 7 0.224815 1 O px + 6 1.993587 1 O s 17 -1.926624 2 H s + 19 1.135865 3 H s 8 0.984323 1 O py + 18 -0.805494 3 H s 4 -0.679241 1 O py + 9 -0.555055 1 O pz 13 -0.457266 1 O dyy + 16 -0.454843 2 H s 7 0.224815 1 O px - Vector 12 Occ=0.000000D+00 E= 1.236593D+00 + Vector 12 Occ=0.000000D+00 E= 1.236592D+00 MO Center= 3.9D-02, -3.1D-01, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.773470 1 O s 2 -1.561211 1 O s - 17 -1.424339 2 H s 19 -1.271978 3 H s + 6 4.773471 1 O s 2 -1.561211 1 O s + 17 -1.424342 2 H s 19 -1.271975 3 H s 15 -0.490077 1 O dzz 9 -0.464996 1 O pz - 16 -0.432691 2 H s 4 0.422803 1 O py - 10 -0.372141 1 O dxx 13 -0.367528 1 O dyy + 16 -0.432691 2 H s 4 0.422802 1 O py + 10 -0.372141 1 O dxx 13 -0.367527 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.531054D+00 MO Center= 6.5D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.355579 1 O s 17 -1.577849 2 H s - 14 -1.309214 1 O dyz 2 -0.974290 1 O s - 9 -0.462993 1 O pz 11 0.455112 1 O dxy - 8 0.438942 1 O py 10 -0.350582 1 O dxx - 12 -0.283874 1 O dxz 4 -0.277127 1 O py + 6 2.355583 1 O s 17 -1.577851 2 H s + 14 -1.309214 1 O dyz 2 -0.974291 1 O s + 9 -0.462994 1 O pz 11 0.455112 1 O dxy + 8 0.438943 1 O py 10 -0.350582 1 O dxx + 12 -0.283876 1 O dxz 4 -0.277127 1 O py Vector 14 Occ=0.000000D+00 E= 1.599121D+00 MO Center= 7.9D-04, 5.0D-03, -1.7D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.523989 1 O dxy 14 0.521707 1 O dyz - 12 -0.460347 1 O dxz 10 0.245106 1 O dxx - 15 -0.174698 1 O dzz 13 -0.070408 1 O dyy + 11 1.523988 1 O dxy 14 0.521706 1 O dyz + 12 -0.460349 1 O dxz 10 0.245108 1 O dxx + 15 -0.174698 1 O dzz 13 -0.070410 1 O dyy 3 -0.026486 1 O px 7 0.025670 1 O px Vector 15 Occ=0.000000D+00 E= 1.668665D+00 MO Center= -5.2D-03, 8.3D-03, 1.7D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.907678 1 O dxz 15 -0.677510 1 O dzz - 10 0.621982 1 O dxx 14 -0.584028 1 O dyz - 6 -0.250755 1 O s 17 0.246098 2 H s - 2 0.216150 1 O s 16 -0.132860 2 H s - 11 0.130698 1 O dxy 13 0.129708 1 O dyy + 12 0.907675 1 O dxz 15 -0.677510 1 O dzz + 10 0.621983 1 O dxx 14 -0.584031 1 O dyz + 6 -0.250752 1 O s 17 0.246096 2 H s + 2 0.216149 1 O s 16 -0.132860 2 H s + 11 0.130697 1 O dxy 13 0.129707 1 O dyy Vector 16 Occ=0.000000D+00 E= 1.686191D+00 MO Center= -6.6D-03, 8.7D-03, 2.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.323547 1 O dxz 11 0.609063 1 O dxy - 15 0.475422 1 O dzz 10 -0.448432 1 O dxx - 14 0.123140 1 O dyz 3 0.035255 1 O px - 13 -0.026989 1 O dyy + 12 1.323548 1 O dxz 11 0.609065 1 O dxy + 15 0.475421 1 O dzz 10 -0.448430 1 O dxx + 14 0.123139 1 O dyz 3 0.035255 1 O px + 13 -0.026990 1 O dyy - Vector 17 Occ=0.000000D+00 E= 2.794144D+00 + Vector 17 Occ=0.000000D+00 E= 2.794143D+00 MO Center= 7.3D-04, -8.9D-02, -1.5D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.265217 3 H s 6 -1.849300 1 O s - 13 -1.364143 1 O dyy 8 1.300032 1 O py - 10 0.801367 1 O dxx 15 0.647957 1 O dzz - 19 0.555663 3 H s 14 -0.399945 1 O dyz - 4 0.347916 1 O py 16 0.280191 2 H s + 18 2.265216 3 H s 6 -1.849300 1 O s + 13 -1.364144 1 O dyy 8 1.300032 1 O py + 10 0.801367 1 O dxx 15 0.647959 1 O dzz + 19 0.555663 3 H s 14 -0.399940 1 O dyz + 4 0.347916 1 O py 16 0.280190 2 H s - Vector 18 Occ=0.000000D+00 E= 3.736631D+00 + Vector 18 Occ=0.000000D+00 E= 3.736632D+00 MO Center= 2.9D-02, 8.7D-02, -7.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.895759 1 O s 13 -1.911906 1 O dyy - 17 -1.875097 2 H s 10 -1.757525 1 O dxx - 15 -1.554198 1 O dzz 9 -0.648334 1 O pz - 16 -0.632469 2 H s 1 -0.510253 1 O s + 6 5.895760 1 O s 13 -1.911906 1 O dyy + 17 -1.875098 2 H s 10 -1.757525 1 O dxx + 15 -1.554197 1 O dzz 9 -0.648334 1 O pz + 16 -0.632470 2 H s 1 -0.510253 1 O s 19 -0.506488 3 H s 18 0.489862 3 H s - Vector 19 Occ=0.000000D+00 E= 4.881323D+00 + Vector 19 Occ=0.000000D+00 E= 4.881324D+00 MO Center= -2.3D-02, -4.9D-02, 6.4D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.738783 2 H s 14 1.910242 1 O dyz - 2 -1.873012 1 O s 5 1.337733 1 O pz - 8 -1.290468 1 O py 15 -1.175359 1 O dzz - 9 1.158305 1 O pz 17 1.005394 2 H s - 4 -0.936210 1 O py 6 -0.920875 1 O s + 2 -1.873012 1 O s 5 1.337734 1 O pz + 8 -1.290468 1 O py 15 -1.175360 1 O dzz + 9 1.158306 1 O pz 17 1.005394 2 H s + 4 -0.936210 1 O py 6 -0.920874 1 O s center of mass -------------- - x = 0.01291922 y = -0.04762582 z = -0.04665850 + x = 0.01291909 y = -0.04762584 z = -0.04665838 moments of inertia (a.u.) ------------------ - 2.482693910866 -0.138886811198 0.146050235484 - -0.138886811198 0.485218037631 0.138458014676 - 0.146050235484 0.138458014676 2.104768300967 + 2.482694493969 -0.138889748419 0.146049994287 + -0.138889748419 0.485217575286 0.138460798844 + 0.146049994287 0.138460798844 2.104769517690 Multipole analysis of the density --------------------------------- @@ -6724,16 +6770,16 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.137762 -0.046557 -0.046557 0.230876 - 1 0 1 0 -0.371248 0.239930 0.239930 -0.851108 - 1 0 0 1 -0.478181 0.177820 0.177820 -0.833821 + 1 1 0 0 0.137761 -0.046556 -0.046556 0.230873 + 1 0 1 0 -0.371246 0.239931 0.239931 -0.851108 + 1 0 0 1 -0.478180 0.177820 0.177820 -0.833819 2 2 0 0 -4.634070 -2.345141 -2.345141 0.056212 - 2 1 1 0 0.129747 0.001467 0.001467 0.126813 - 2 1 0 1 -0.174878 -0.009595 -0.009595 -0.155689 - 2 0 2 0 -3.261453 -2.668592 -2.668592 2.075731 - 2 0 1 1 -0.197488 -0.049908 -0.049908 -0.097672 - 2 0 0 2 -4.184363 -2.325744 -2.325744 0.467126 + 2 1 1 0 0.129748 0.001466 0.001466 0.126816 + 2 1 0 1 -0.174878 -0.009595 -0.009595 -0.155688 + 2 0 2 0 -3.261454 -2.668593 -2.668593 2.075733 + 2 0 1 1 -0.197490 -0.049908 -0.049908 -0.097674 + 2 0 0 2 -4.184364 -2.325745 -2.325745 0.467125 General Information @@ -6747,10 +6793,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -6784,16 +6830,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -6813,24 +6859,24 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.006136 -1.351172 -0.172475 0.004806 0.601418 0.070361 + 3 H -0.006139 -1.351173 -0.172473 0.004807 0.601418 0.070360 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3621498223755029 1.9313002106532615E-002 - spring forces : 2.7998356634196015E-003 0.61648961172772399 7.8694101956311421E-002 - spring deriv : -0.62149822375502595 + spring length and energy : 1.3621499858330008 1.9313103695210863E-002 + spring forces : 2.8008599155078485E-003 0.61649135556384349 7.8693313585117025E-002 + spring deriv : -0.62149985833000576 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -74.58920074 -1.5D-03 0.01507 0.00578 0.04364 0.10101 4.9 +@ 8 -74.58920076 -1.5D-03 0.01507 0.00578 0.04364 0.10101 4.0 @@ -6861,10 +6907,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -6898,50 +6944,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 4.9 - Time prior to 1st pass: 4.9 + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6099301542 -9.03D+01 2.09D-03 1.35D-03 5.0 - d= 0,ls=0.0,diis 2 -74.6100945952 -1.64D-04 1.92D-04 2.43D-05 5.0 - d= 0,ls=0.0,diis 3 -74.6100962958 -1.70D-06 6.97D-05 5.41D-06 5.1 - d= 0,ls=0.0,diis 4 -74.6100967089 -4.13D-07 1.85D-05 7.32D-07 5.1 - d= 0,ls=0.0,diis 5 -74.6100967658 -5.69D-08 4.50D-07 1.63D-10 5.2 + d= 0,ls=0.0,diis 1 -74.6099300757 -9.03D+01 2.09D-03 1.35D-03 4.1 + d= 0,ls=0.0,diis 2 -74.6100945033 -1.64D-04 1.92D-04 2.43D-05 4.1 + d= 0,ls=0.0,diis 3 -74.6100962041 -1.70D-06 6.97D-05 5.40D-06 4.1 + d= 0,ls=0.0,diis 4 -74.6100966166 -4.13D-07 1.85D-05 7.31D-07 4.1 + d= 0,ls=0.0,diis 5 -74.6100966735 -5.69D-08 4.50D-07 1.63D-10 4.2 + d= 0,ls=0.0,diis 6 -74.6100966735 -1.29D-11 9.49D-08 1.03D-11 4.2 - Total DFT energy = -74.610096765836 - One electron energy = -132.237098362361 - Coulomb energy = 51.284337070612 - Exchange-Corr. energy = -9.310166364050 - Nuclear repulsion energy = 15.652830889962 + Total DFT energy = -74.610096673513 + One electron energy = -132.237088582325 + Coulomb energy = 51.284325188544 + Exchange-Corr. energy = -9.310164832772 + Nuclear repulsion energy = 15.652831553040 - Numeric. integr. density = 9.999998537648 + Numeric. integr. density = 9.999998546874 Total iterative time = 0.2s @@ -6967,25 +7014,25 @@ task dft optimize 17 0.096600 2 H s 3 0.069373 1 O px 8 -0.052736 1 O py 19 -0.039566 3 H s - Vector 3 Occ=2.000000D+00 E=-6.706175D-01 + Vector 3 Occ=2.000000D+00 E=-6.706179D-01 MO Center= -3.5D-03, -2.3D-01, -3.1D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.541199 1 O py 18 -0.284071 3 H s - 16 0.278704 2 H s 5 -0.227566 1 O pz - 6 -0.150504 1 O s 19 -0.126213 3 H s + 16 0.278705 2 H s 5 -0.227567 1 O pz + 6 -0.150503 1 O s 19 -0.126213 3 H s 17 0.124614 2 H s 3 0.103210 1 O px - 8 0.101571 1 O py 2 -0.083802 1 O s + 8 0.101570 1 O py 2 -0.083802 1 O s - Vector 4 Occ=2.000000D+00 E=-3.219415D-01 + Vector 4 Occ=2.000000D+00 E=-3.219413D-01 MO Center= -5.2D-02, 8.8D-02, 1.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.538764 1 O pz 9 0.341881 1 O pz + 5 0.538763 1 O pz 9 0.341881 1 O pz 6 0.325483 1 O s 4 0.266445 1 O py 8 0.167082 1 O py 2 0.162787 1 O s - 3 -0.153550 1 O px 18 -0.107334 3 H s - 7 -0.097555 1 O px 16 -0.093945 2 H s + 3 -0.153551 1 O px 18 -0.107334 3 H s + 7 -0.097555 1 O px 16 -0.093944 2 H s Vector 5 Occ=2.000000D+00 E=-2.785399D-01 MO Center= 6.9D-03, -7.7D-03, -2.3D-02, r^2= 5.7D-01 @@ -6996,13 +7043,13 @@ task dft optimize 12 -0.060803 1 O dxz 4 -0.037236 1 O py 8 -0.026922 1 O py - Vector 6 Occ=0.000000D+00 E= 1.208889D-01 + Vector 6 Occ=0.000000D+00 E= 1.208888D-01 MO Center= 7.6D-02, -5.9D-01, -3.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.943813 1 O s 19 -1.414927 3 H s - 17 -1.080797 2 H s 8 -0.266547 1 O py - 4 -0.142306 1 O py 9 -0.118934 1 O pz + 6 1.943811 1 O s 19 -1.414931 3 H s + 17 -1.080792 2 H s 8 -0.266548 1 O py + 4 -0.142306 1 O py 9 -0.118933 1 O pz 1 -0.115481 1 O s 2 0.098373 1 O s 10 -0.086835 1 O dxx 15 -0.077119 1 O dzz @@ -7010,18 +7057,18 @@ task dft optimize MO Center= 1.6D-01, 1.4D-02, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.635660 2 H s 19 -1.804486 3 H s - 6 -0.854786 1 O s 8 -0.720456 1 O py + 17 2.635663 2 H s 19 -1.804483 3 H s + 6 -0.854790 1 O s 8 -0.720455 1 O py 4 -0.273624 1 O py 9 0.243190 1 O pz - 7 -0.118632 1 O px 5 0.090142 1 O pz + 7 -0.118633 1 O px 5 0.090143 1 O pz 18 -0.057955 3 H s 13 0.056757 1 O dyy Vector 8 Occ=0.000000D+00 E= 7.576994D-01 MO Center= -7.6D-02, 2.2D-02, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.313623 1 O pz 17 1.056766 2 H s - 6 -0.777990 1 O s 5 -0.692563 1 O pz + 9 1.313623 1 O pz 17 1.056767 2 H s + 6 -0.777992 1 O s 5 -0.692563 1 O pz 16 0.499117 2 H s 7 -0.422229 1 O px 19 -0.264568 3 H s 4 -0.247238 1 O py 2 -0.233274 1 O s 3 0.202974 1 O px @@ -7030,28 +7077,28 @@ task dft optimize MO Center= -1.7D-03, -6.1D-03, 4.1D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.000432 1 O px 3 -0.898646 1 O px + 7 1.000431 1 O px 3 -0.898646 1 O px 9 0.314155 1 O pz 5 -0.282192 1 O pz 8 -0.058691 1 O py 4 0.052720 1 O py 11 -0.037586 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.271844D-01 + Vector 10 Occ=0.000000D+00 E= 9.271845D-01 MO Center= -1.8D-02, 7.8D-02, 7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.092386 1 O py 17 -1.578298 2 H s + 8 2.092385 1 O py 17 -1.578296 2 H s 19 1.348997 3 H s 18 0.897182 3 H s - 9 -0.408524 1 O pz 16 -0.369715 2 H s - 4 -0.362428 1 O py 7 0.251036 1 O px - 13 0.149867 1 O dyy 15 -0.095951 1 O dzz + 9 -0.408524 1 O pz 16 -0.369714 2 H s + 4 -0.362427 1 O py 7 0.251036 1 O px + 13 0.149868 1 O dyy 15 -0.095951 1 O dzz - Vector 11 Occ=0.000000D+00 E= 1.101860D+00 + Vector 11 Occ=0.000000D+00 E= 1.101859D+00 MO Center= 2.8D-02, -2.0D-01, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.102577 1 O s 17 -1.956522 2 H s - 19 1.109095 3 H s 8 0.991402 1 O py - 18 -0.790760 3 H s 4 -0.663942 1 O py + 6 2.102572 1 O s 17 -1.956521 2 H s + 19 1.109097 3 H s 8 0.991404 1 O py + 18 -0.790760 3 H s 4 -0.663943 1 O py 9 -0.571343 1 O pz 16 -0.485362 2 H s 13 -0.450227 1 O dyy 7 0.237574 1 O px @@ -7059,19 +7106,19 @@ task dft optimize MO Center= 2.7D-02, -3.3D-01, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.707979 1 O s 2 -1.555112 1 O s - 17 -1.393215 2 H s 19 -1.279892 3 H s - 15 -0.504725 1 O dzz 4 0.434469 1 O py + 6 4.707981 1 O s 2 -1.555112 1 O s + 17 -1.393217 2 H s 19 -1.279890 3 H s + 15 -0.504725 1 O dzz 4 0.434468 1 O py 9 -0.433902 1 O pz 16 -0.422736 2 H s - 10 -0.380311 1 O dxx 14 0.348253 1 O dyz + 10 -0.380311 1 O dxx 14 0.348254 1 O dyz Vector 13 Occ=0.000000D+00 E= 1.530425D+00 MO Center= 6.7D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.395854 1 O s 17 -1.592169 2 H s + 6 2.395856 1 O s 17 -1.592170 2 H s 14 -1.302539 1 O dyz 2 -0.985595 1 O s - 9 -0.471261 1 O pz 11 0.442831 1 O dxy + 9 -0.471261 1 O pz 11 0.442830 1 O dxy 8 0.434363 1 O py 10 -0.342327 1 O dxx 12 -0.315026 1 O dxz 4 -0.275123 1 O py @@ -7079,7 +7126,7 @@ task dft optimize MO Center= 8.6D-04, 4.9D-03, -1.8D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.507896 1 O dxy 14 0.511971 1 O dyz + 11 1.507895 1 O dxy 14 0.511970 1 O dyz 12 -0.486818 1 O dxz 10 0.268759 1 O dxx 15 -0.179372 1 O dzz 13 -0.089387 1 O dyy 3 -0.027267 1 O px 7 0.026144 1 O px @@ -7090,38 +7137,38 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 12 0.870741 1 O dxz 15 -0.674188 1 O dzz 10 0.638438 1 O dxx 14 -0.635312 1 O dyz - 6 -0.221196 1 O s 17 0.220809 2 H s - 2 0.196550 1 O s 16 -0.123370 2 H s + 6 -0.221195 1 O s 17 0.220808 2 H s + 2 0.196549 1 O s 16 -0.123370 2 H s 11 0.121101 1 O dxy 18 -0.117766 3 H s Vector 16 Occ=0.000000D+00 E= 1.688771D+00 MO Center= -6.1D-03, 9.0D-03, 2.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.332345 1 O dxz 11 0.649505 1 O dxy - 15 0.460143 1 O dzz 10 -0.423496 1 O dxx + 12 1.332345 1 O dxz 11 0.649506 1 O dxy + 15 0.460142 1 O dzz 10 -0.423496 1 O dxx 14 0.110191 1 O dyz 13 -0.036646 1 O dyy - 3 0.034103 1 O px + 3 0.034104 1 O px - Vector 17 Occ=0.000000D+00 E= 2.790961D+00 + Vector 17 Occ=0.000000D+00 E= 2.790962D+00 MO Center= -2.0D-03, -9.2D-02, -1.1D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.262400 3 H s 6 -1.820034 1 O s + 18 2.262400 3 H s 6 -1.820035 1 O s 13 -1.374187 1 O dyy 8 1.317813 1 O py - 10 0.795953 1 O dxx 15 0.671250 1 O dzz - 19 0.561948 3 H s 4 0.353723 1 O py - 14 -0.285027 1 O dyz 16 0.249441 2 H s + 10 0.795954 1 O dxx 15 0.671250 1 O dzz + 19 0.561949 3 H s 4 0.353723 1 O py + 14 -0.285026 1 O dyz 16 0.249441 2 H s Vector 18 Occ=0.000000D+00 E= 3.739602D+00 MO Center= 3.1D-02, 8.8D-02, -8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.910052 1 O s 13 -1.915842 1 O dyy - 17 -1.890163 2 H s 10 -1.757412 1 O dxx + 17 -1.890162 2 H s 10 -1.757412 1 O dxx 15 -1.546454 1 O dzz 9 -0.654947 1 O pz 16 -0.654509 2 H s 1 -0.509267 1 O s - 19 -0.501009 3 H s 18 0.494956 3 H s + 19 -0.501009 3 H s 18 0.494957 3 H s Vector 19 Occ=0.000000D+00 E= 4.890116D+00 MO Center= -2.2D-02, -4.9D-02, 6.1D-02, r^2= 6.9D-01 @@ -7130,19 +7177,19 @@ task dft optimize 16 4.748829 2 H s 14 1.897575 1 O dyz 2 -1.885563 1 O s 5 1.340460 1 O pz 8 -1.278141 1 O py 15 -1.185348 1 O dzz - 9 1.172503 1 O pz 17 0.998390 2 H s + 9 1.172503 1 O pz 17 0.998391 2 H s 4 -0.926182 1 O py 12 0.898718 1 O dxz center of mass -------------- - x = 0.01105657 y = -0.04799503 z = -0.04417635 + x = 0.01105656 y = -0.04799502 z = -0.04417632 moments of inertia (a.u.) ------------------ - 2.490694480779 -0.182952862046 0.144086123786 - -0.182952862046 0.478173532327 0.196174825834 - 0.144086123786 0.196174825834 2.124478820384 + 2.490694074456 -0.182953292710 0.144086119903 + -0.182953292710 0.478173485791 0.196175462122 + 0.144086119903 0.196175462122 2.124478527959 Multipole analysis of the density --------------------------------- @@ -7151,20 +7198,20 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.122224 -0.037682 -0.037682 0.197589 - 1 0 1 0 -0.378142 0.239782 0.239782 -0.857706 + 1 1 0 0 0.122225 -0.037682 -0.037682 0.197589 + 1 0 1 0 -0.378140 0.239783 0.239783 -0.857706 1 0 0 1 -0.459871 0.164796 0.164796 -0.789463 2 2 0 0 -4.632890 -2.345310 -2.345310 0.057729 - 2 1 1 0 0.157121 -0.007464 -0.007464 0.172049 + 2 1 1 0 0.157122 -0.007464 -0.007464 0.172050 2 1 0 1 -0.171624 -0.009964 -0.009964 -0.151696 2 0 2 0 -3.256044 -2.674825 -2.674825 2.093605 - 2 0 1 1 -0.231340 -0.037289 -0.037289 -0.156761 + 2 0 1 1 -0.231340 -0.037289 -0.037289 -0.156762 2 0 0 2 -4.192681 -2.323237 -2.323237 0.453792 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3643712095266187 2.0718263079599071E-002 + spring length and energy : 1.3643710516463299 2.0718161450272173E-002 Line search: step= 1.00 grad=-3.4D-04 hess= 1.6D-04 energy= -74.589379 mode=accept new step= 1.00 predicted energy= -74.589379 @@ -7183,7 +7230,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.03942322 -1.35777042 -0.12811754 + 3 H 1.0000 -0.03942355 -1.35777029 -0.12811707 Atomic Mass ----------- @@ -7192,13 +7239,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6528308900 + Effective nuclear repulsion energy (a.u.) 15.6528315530 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1975889541 -0.8577057659 -0.7894631946 + 0.1975886231 -0.8577056423 -0.7894627205 NWChem DFT Module @@ -7218,7 +7265,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -74.610096765836 + Total DFT energy = -74.610096673513 General Information @@ -7232,10 +7279,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -7269,16 +7316,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -7298,24 +7345,24 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.039423 -1.357770 -0.128118 0.018089 0.594783 0.053515 + 3 H -0.039424 -1.357770 -0.128117 0.018089 0.594784 0.053515 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3643712095266187 2.0718263079599071E-002 - spring forces : 1.8599924065751727E-002 0.64059783230690936 6.0446022701404131E-002 - spring deriv : -0.64371209526618456 + spring length and energy : 1.3643710516463299 2.0718161450272173E-002 + spring forces : 1.8600036771750660E-002 0.64059627699185884 6.0445657757217816E-002 + spring deriv : -0.64371051646329613 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -74.58937850 -1.8D-04 0.04581 0.01545 0.01862 0.04436 5.3 +@ 9 -74.58937851 -1.8D-04 0.04581 0.01545 0.01862 0.04436 4.3 @@ -7346,10 +7393,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -7383,49 +7430,51 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 5.3 - Time prior to 1st pass: 5.3 + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6082567684 -9.03D+01 7.63D-04 1.80D-04 5.3 - d= 0,ls=0.0,diis 2 -74.6082771908 -2.04D-05 1.19D-04 9.49D-06 5.4 - d= 0,ls=0.0,diis 3 -74.6082774846 -2.94D-07 5.74D-05 5.98D-06 5.4 - d= 0,ls=0.0,diis 4 -74.6082779361 -4.51D-07 9.54D-06 1.32D-07 5.5 + d= 0,ls=0.0,diis 1 -74.6082566771 -9.03D+01 7.63D-04 1.80D-04 4.4 + d= 0,ls=0.0,diis 2 -74.6082771032 -2.04D-05 1.19D-04 9.49D-06 4.4 + d= 0,ls=0.0,diis 3 -74.6082773968 -2.94D-07 5.74D-05 5.98D-06 4.4 + d= 0,ls=0.0,diis 4 -74.6082778485 -4.52D-07 9.54D-06 1.32D-07 4.4 + d= 0,ls=0.0,diis 5 -74.6082778598 -1.13D-08 2.68D-07 5.30D-11 4.5 + d= 0,ls=0.0,diis 6 -74.6082778598 -5.19D-12 2.98D-08 1.16D-12 4.5 - Total DFT energy = -74.608277936059 - One electron energy = -132.256666355391 - Coulomb energy = 51.294727396852 - Exchange-Corr. energy = -9.311349073365 - Nuclear repulsion energy = 15.665010095846 + Total DFT energy = -74.608277859784 + One electron energy = -132.256050783370 + Coulomb energy = 51.294023957753 + Exchange-Corr. energy = -9.311261544908 + Nuclear repulsion energy = 15.665010510741 - Numeric. integr. density = 9.999998285850 + Numeric. integr. density = 9.999998293198 Total iterative time = 0.2s @@ -7441,37 +7490,37 @@ task dft optimize 1 0.989440 1 O s 6 0.036116 1 O s 2 0.032065 1 O s - Vector 2 Occ=2.000000D+00 E=-1.106091D+00 + Vector 2 Occ=2.000000D+00 E=-1.106092D+00 MO Center= 6.8D-02, 1.9D-02, -2.1D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.429027 1 O s 16 0.339890 2 H s + 2 0.429027 1 O s 16 0.339891 2 H s 1 -0.234829 1 O s 5 -0.212957 1 O pz - 6 0.185626 1 O s 18 0.159952 3 H s + 6 0.185625 1 O s 18 0.159951 3 H s 17 0.096618 2 H s 3 0.069123 1 O px 8 -0.052980 1 O py 19 -0.040206 3 H s - Vector 3 Occ=2.000000D+00 E=-6.732523D-01 + Vector 3 Occ=2.000000D+00 E=-6.732537D-01 MO Center= -3.9D-03, -2.3D-01, -2.8D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.539710 1 O py 18 -0.284712 3 H s - 16 0.279196 2 H s 5 -0.231117 1 O pz + 16 0.279195 2 H s 5 -0.231116 1 O pz 6 -0.150219 1 O s 19 -0.126567 3 H s 17 0.125233 2 H s 3 0.103501 1 O px - 8 0.099063 1 O py 2 -0.084379 1 O s + 8 0.099063 1 O py 2 -0.084380 1 O s - Vector 4 Occ=2.000000D+00 E=-3.209869D-01 + Vector 4 Occ=2.000000D+00 E=-3.209876D-01 MO Center= -5.2D-02, 8.9D-02, 1.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537561 1 O pz 9 0.342015 1 O pz 6 0.322196 1 O s 4 0.270783 1 O py - 8 0.170199 1 O py 2 0.161242 1 O s - 3 -0.154286 1 O px 18 -0.106852 3 H s + 8 0.170200 1 O py 2 0.161242 1 O s + 3 -0.154286 1 O px 18 -0.106851 3 H s 7 -0.098280 1 O px 16 -0.093826 2 H s - Vector 5 Occ=2.000000D+00 E=-2.786044D-01 + Vector 5 Occ=2.000000D+00 E=-2.786048D-01 MO Center= 6.8D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -7480,153 +7529,153 @@ task dft optimize 12 -0.059897 1 O dxz 4 -0.035946 1 O py 8 -0.025986 1 O py - Vector 6 Occ=0.000000D+00 E= 1.214582D-01 + Vector 6 Occ=0.000000D+00 E= 1.214581D-01 MO Center= 7.4D-02, -5.9D-01, -3.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.949189 1 O s 19 -1.416783 3 H s - 17 -1.084208 2 H s 8 -0.265028 1 O py - 4 -0.141289 1 O py 1 -0.115684 1 O s + 6 1.949192 1 O s 19 -1.416778 3 H s + 17 -1.084216 2 H s 8 -0.265026 1 O py + 4 -0.141287 1 O py 1 -0.115684 1 O s 9 -0.115095 1 O pz 2 0.098335 1 O s - 10 -0.087009 1 O dxx 15 -0.077415 1 O dzz + 10 -0.087009 1 O dxx 15 -0.077416 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.092448D-01 + Vector 7 Occ=0.000000D+00 E= 2.092442D-01 MO Center= 1.6D-01, 1.2D-02, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.630486 2 H s 19 -1.803893 3 H s - 6 -0.848575 1 O s 8 -0.719439 1 O py + 17 2.630480 2 H s 19 -1.803896 3 H s + 6 -0.848567 1 O s 8 -0.719439 1 O py 4 -0.272413 1 O py 9 0.248973 1 O pz 7 -0.119317 1 O px 5 0.092243 1 O pz - 18 -0.058100 3 H s 13 0.056928 1 O dyy + 18 -0.058100 3 H s 13 0.056927 1 O dyy - Vector 8 Occ=0.000000D+00 E= 7.585626D-01 + Vector 8 Occ=0.000000D+00 E= 7.585623D-01 MO Center= -7.5D-02, 2.5D-02, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.309706 1 O pz 17 1.046121 2 H s - 6 -0.777593 1 O s 5 -0.692772 1 O pz - 16 0.494834 2 H s 7 -0.421438 1 O px - 19 -0.261207 3 H s 4 -0.254560 1 O py + 9 1.309705 1 O pz 17 1.046116 2 H s + 6 -0.777591 1 O s 5 -0.692772 1 O pz + 16 0.494833 2 H s 7 -0.421437 1 O px + 19 -0.261205 3 H s 4 -0.254562 1 O py 2 -0.231006 1 O s 3 0.204181 1 O px - Vector 9 Occ=0.000000D+00 E= 8.085539D-01 + Vector 9 Occ=0.000000D+00 E= 8.085536D-01 MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.000114 1 O px 3 -0.898328 1 O px - 9 0.315582 1 O pz 5 -0.283464 1 O pz - 8 -0.056654 1 O py 4 0.050888 1 O py - 11 -0.037492 1 O dxy + 7 1.000115 1 O px 3 -0.898328 1 O px + 9 0.315581 1 O pz 5 -0.283463 1 O pz + 8 -0.056655 1 O py 4 0.050889 1 O py + 11 -0.037491 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.296825D-01 + Vector 10 Occ=0.000000D+00 E= 9.296820D-01 MO Center= -1.9D-02, 7.3D-02, 7.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.102304 1 O py 17 -1.591316 2 H s - 19 1.372764 3 H s 18 0.893700 3 H s - 9 -0.438641 1 O pz 16 -0.367968 2 H s - 4 -0.365330 1 O py 7 0.257502 1 O px - 13 0.154891 1 O dyy 15 -0.093574 1 O dzz + 8 2.102305 1 O py 17 -1.591324 2 H s + 19 1.372767 3 H s 18 0.893698 3 H s + 9 -0.438648 1 O pz 16 -0.367969 2 H s + 4 -0.365331 1 O py 7 0.257505 1 O px + 13 0.154892 1 O dyy 15 -0.093574 1 O dzz - Vector 11 Occ=0.000000D+00 E= 1.099353D+00 + Vector 11 Occ=0.000000D+00 E= 1.099352D+00 MO Center= 2.9D-02, -1.9D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.179581 1 O s 17 -1.971449 2 H s - 19 1.081070 3 H s 8 0.981530 1 O py - 18 -0.785910 3 H s 4 -0.653357 1 O py - 9 -0.579698 1 O pz 16 -0.497581 2 H s - 13 -0.453362 1 O dyy 7 0.238523 1 O px + 6 2.179594 1 O s 17 -1.971451 2 H s + 19 1.081064 3 H s 8 0.981527 1 O py + 18 -0.785910 3 H s 4 -0.653355 1 O py + 9 -0.579700 1 O pz 16 -0.497583 2 H s + 13 -0.453363 1 O dyy 7 0.238523 1 O px - Vector 12 Occ=0.000000D+00 E= 1.241014D+00 + Vector 12 Occ=0.000000D+00 E= 1.241013D+00 MO Center= 2.5D-02, -3.4D-01, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.668345 1 O s 2 -1.552076 1 O s - 17 -1.365350 2 H s 19 -1.293515 3 H s - 15 -0.511899 1 O dzz 4 0.442968 1 O py - 9 -0.416718 1 O pz 16 -0.415423 2 H s - 10 -0.384453 1 O dxx 8 -0.348633 1 O py + 6 4.668337 1 O s 2 -1.552075 1 O s + 17 -1.365344 2 H s 19 -1.293518 3 H s + 15 -0.511899 1 O dzz 4 0.442970 1 O py + 9 -0.416715 1 O pz 16 -0.415422 2 H s + 10 -0.384453 1 O dxx 8 -0.348636 1 O py - Vector 13 Occ=0.000000D+00 E= 1.530003D+00 + Vector 13 Occ=0.000000D+00 E= 1.530002D+00 MO Center= 6.7D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.408486 1 O s 17 -1.596335 2 H s - 14 -1.298941 1 O dyz 2 -0.988788 1 O s - 9 -0.473939 1 O pz 11 0.440358 1 O dxy - 8 0.432608 1 O py 10 -0.340465 1 O dxx - 12 -0.321618 1 O dxz 4 -0.274338 1 O py + 6 2.408489 1 O s 17 -1.596335 2 H s + 14 -1.298941 1 O dyz 2 -0.988789 1 O s + 9 -0.473939 1 O pz 11 0.440357 1 O dxy + 8 0.432606 1 O py 10 -0.340464 1 O dxx + 12 -0.321619 1 O dxz 4 -0.274338 1 O py - Vector 14 Occ=0.000000D+00 E= 1.595246D+00 + Vector 14 Occ=0.000000D+00 E= 1.595245D+00 MO Center= 8.7D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.503031 1 O dxy 14 0.512134 1 O dyz - 12 -0.497926 1 O dxz 10 0.270013 1 O dxx + 12 -0.497925 1 O dxz 10 0.270013 1 O dxx 15 -0.184003 1 O dzz 13 -0.086010 1 O dyy - 3 -0.027311 1 O px 7 0.026185 1 O px + 3 -0.027311 1 O px 7 0.026184 1 O px Vector 15 Occ=0.000000D+00 E= 1.674927D+00 MO Center= -5.2D-03, 8.4D-03, 1.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.872673 1 O dxz 15 -0.666882 1 O dzz - 14 -0.649954 1 O dyz 10 0.640195 1 O dxx - 6 -0.212775 1 O s 17 0.212855 2 H s - 2 0.190738 1 O s 11 0.127857 1 O dxy + 12 0.872671 1 O dxz 15 -0.666882 1 O dzz + 14 -0.649955 1 O dyz 10 0.640196 1 O dxx + 6 -0.212774 1 O s 17 0.212855 2 H s + 2 0.190738 1 O s 11 0.127856 1 O dxy 16 -0.120044 2 H s 18 -0.115813 3 H s - Vector 16 Occ=0.000000D+00 E= 1.689526D+00 + Vector 16 Occ=0.000000D+00 E= 1.689525D+00 MO Center= -6.0D-03, 9.0D-03, 2.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.325424 1 O dxz 11 0.660611 1 O dxy - 15 0.460492 1 O dzz 10 -0.424432 1 O dxx - 14 0.118198 1 O dyz 13 -0.036060 1 O dyy + 12 1.325425 1 O dxz 11 0.660610 1 O dxy + 15 0.460492 1 O dzz 10 -0.424431 1 O dxx + 14 0.118196 1 O dyz 13 -0.036060 1 O dyy 3 0.033738 1 O px - Vector 17 Occ=0.000000D+00 E= 2.795874D+00 + Vector 17 Occ=0.000000D+00 E= 2.795873D+00 MO Center= -2.3D-03, -9.3D-02, -9.5D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.273611 3 H s 6 -1.817444 1 O s - 13 -1.379385 1 O dyy 8 1.329663 1 O py - 10 0.794993 1 O dxx 15 0.680787 1 O dzz - 19 0.570739 3 H s 4 0.362136 1 O py - 16 0.238242 2 H s 14 -0.234863 1 O dyz + 18 2.273612 3 H s 6 -1.817441 1 O s + 13 -1.379386 1 O dyy 8 1.329665 1 O py + 10 0.794992 1 O dxx 15 0.680788 1 O dzz + 19 0.570740 3 H s 4 0.362137 1 O py + 16 0.238240 2 H s 14 -0.234856 1 O dyz Vector 18 Occ=0.000000D+00 E= 3.741111D+00 MO Center= 3.1D-02, 9.0D-02, -8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.915773 1 O s 13 -1.919664 1 O dyy - 17 -1.895850 2 H s 10 -1.756785 1 O dxx - 15 -1.542694 1 O dzz 16 -0.664544 2 H s - 9 -0.657676 1 O pz 1 -0.508893 1 O s - 18 0.501715 3 H s 19 -0.499526 3 H s + 6 5.915775 1 O s 13 -1.919664 1 O dyy + 17 -1.895852 2 H s 10 -1.756785 1 O dxx + 15 -1.542693 1 O dzz 16 -0.664547 2 H s + 9 -0.657677 1 O pz 1 -0.508893 1 O s + 18 0.501715 3 H s 19 -0.499525 3 H s Vector 19 Occ=0.000000D+00 E= 4.894025D+00 MO Center= -2.2D-02, -5.0D-02, 6.0D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.752789 2 H s 2 -1.891012 1 O s - 14 1.893380 1 O dyz 5 1.341225 1 O pz - 8 -1.273049 1 O py 15 -1.189718 1 O dzz - 9 1.178250 1 O pz 17 0.995658 2 H s - 4 -0.921926 1 O py 12 0.899039 1 O dxz + 16 4.752789 2 H s 2 -1.891013 1 O s + 14 1.893380 1 O dyz 5 1.341226 1 O pz + 8 -1.273048 1 O py 15 -1.189719 1 O dzz + 9 1.178250 1 O pz 17 0.995657 2 H s + 4 -0.921925 1 O py 12 0.899039 1 O dxz center of mass -------------- - x = 0.01088546 y = -0.04791025 z = -0.04309823 + x = 0.01088538 y = -0.04791025 z = -0.04309809 moments of inertia (a.u.) ------------------ - 2.483790470081 -0.186907999419 0.144863666717 - -0.186907999419 0.475586910489 0.221707670652 - 0.144863666717 0.221707670652 2.120801523558 + 2.483790149132 -0.186909902223 0.144863708481 + -0.186909902223 0.475586727192 0.221711037997 + 0.144863708481 0.221711037997 2.120801696310 Multipole analysis of the density --------------------------------- @@ -7635,20 +7684,20 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.121048 -0.036742 -0.036742 0.194531 - 1 0 1 0 -0.379343 0.238424 0.238424 -0.856191 - 1 0 0 1 -0.451715 0.159241 0.159241 -0.770197 + 1 1 0 0 0.121047 -0.036741 -0.036741 0.194530 + 1 0 1 0 -0.379347 0.238422 0.238422 -0.856191 + 1 0 0 1 -0.451714 0.159240 0.159240 -0.770194 - 2 2 0 0 -4.630740 -2.344360 -2.344360 0.057979 - 2 1 1 0 0.159090 -0.008524 -0.008524 0.176137 + 2 2 0 0 -4.630738 -2.344359 -2.344359 0.057980 + 2 1 1 0 0.159091 -0.008524 -0.008524 0.176139 2 1 0 1 -0.171724 -0.009801 -0.009801 -0.152123 - 2 0 2 0 -3.256849 -2.673171 -2.673171 2.089494 - 2 0 1 1 -0.246183 -0.031549 -0.031549 -0.183086 - 2 0 0 2 -4.193921 -2.321574 -2.321574 0.449227 + 2 0 2 0 -3.256846 -2.673170 -2.673170 2.089494 + 2 0 1 1 -0.246185 -0.031548 -0.031548 -0.183089 + 2 0 0 2 -4.193919 -2.321572 -2.321572 0.449226 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3612795721041890 1.8775929786362354E-002 + spring length and energy : 1.3612794195319469 1.8775836290861592E-002 Line search: step= 1.00 grad=-2.0D-04 hess= 7.8D-05 energy= -74.589502 mode=downhill new step= 1.29 predicted energy= -74.589509 @@ -7667,7 +7716,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.04337702 -1.35581168 -0.10320684 + 3 H 1.0000 -0.04337919 -1.35581152 -0.10320113 Atomic Mass ----------- @@ -7676,13 +7725,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6683565252 + Effective nuclear repulsion energy (a.u.) 15.6683583034 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1936351486 -0.8557470282 -0.7645524928 + 0.1936329751 -0.8557468724 -0.7645467778 NWChem DFT Module @@ -7712,10 +7761,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -7749,51 +7798,52 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 5.5 - Time prior to 1st pass: 5.5 + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6077659570 -9.03D+01 2.24D-04 1.54D-05 5.5 - d= 0,ls=0.0,diis 2 -74.6077677172 -1.76D-06 3.41D-05 7.69D-07 5.6 - d= 0,ls=0.0,diis 3 -74.6077677408 -2.37D-08 1.64D-05 4.86D-07 5.6 - d= 0,ls=0.0,diis 4 -74.6077677775 -3.67D-08 2.75D-06 1.12D-08 5.7 + d= 0,ls=0.0,diis 1 -74.6077656472 -9.03D+01 2.24D-04 1.54D-05 4.6 + d= 0,ls=0.0,diis 2 -74.6077674094 -1.76D-06 3.40D-05 7.64D-07 4.6 + d= 0,ls=0.0,diis 3 -74.6077674332 -2.38D-08 1.63D-05 4.80D-07 4.6 + d= 0,ls=0.0,diis 4 -74.6077674694 -3.62D-08 2.76D-06 1.13D-08 4.6 + d= 0,ls=0.0,diis 5 -74.6077674704 -9.68D-10 7.66D-08 4.25D-12 4.7 - Total DFT energy = -74.607767777506 - One electron energy = -132.261437426135 - Coulomb energy = 51.296900798614 - Exchange-Corr. energy = -9.311587675233 - Nuclear repulsion energy = 15.668356525248 + Total DFT energy = -74.607767470354 + One electron energy = -132.261256953178 + Coulomb energy = 51.296692961024 + Exchange-Corr. energy = -9.311561781561 + Nuclear repulsion energy = 15.668358303362 - Numeric. integr. density = 9.999998217023 + Numeric. integr. density = 9.999998224200 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -7813,31 +7863,31 @@ task dft optimize ----- ------------ --------------- ----- ------------ --------------- 2 0.429056 1 O s 16 0.339945 2 H s 1 -0.234922 1 O s 5 -0.212500 1 O pz - 6 0.186071 1 O s 18 0.159950 3 H s - 17 0.096627 2 H s 3 0.069052 1 O px - 8 -0.053056 1 O py 19 -0.040397 3 H s + 6 0.186071 1 O s 18 0.159949 3 H s + 17 0.096627 2 H s 3 0.069051 1 O px + 8 -0.053056 1 O py 19 -0.040398 3 H s - Vector 3 Occ=2.000000D+00 E=-6.740133D-01 + Vector 3 Occ=2.000000D+00 E=-6.740143D-01 MO Center= -4.1D-03, -2.3D-01, -2.7D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.539262 1 O py 18 -0.284897 3 H s + 4 0.539262 1 O py 18 -0.284898 3 H s 16 0.279335 2 H s 5 -0.232158 1 O pz - 6 -0.150150 1 O s 19 -0.126675 3 H s + 6 -0.150150 1 O s 19 -0.126674 3 H s 17 0.125415 2 H s 3 0.103586 1 O px - 8 0.098336 1 O py 2 -0.084555 1 O s + 8 0.098335 1 O py 2 -0.084555 1 O s - Vector 4 Occ=2.000000D+00 E=-3.207069D-01 + Vector 4 Occ=2.000000D+00 E=-3.207068D-01 MO Center= -5.2D-02, 8.9D-02, 1.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537197 1 O pz 9 0.342048 1 O pz - 6 0.321226 1 O s 4 0.272057 1 O py - 8 0.171119 1 O py 2 0.160785 1 O s - 3 -0.154506 1 O px 18 -0.106708 3 H s + 6 0.321225 1 O s 4 0.272059 1 O py + 8 0.171121 1 O py 2 0.160785 1 O s + 3 -0.154505 1 O px 18 -0.106708 3 H s 7 -0.098496 1 O px 16 -0.093789 2 H s - Vector 5 Occ=2.000000D+00 E=-2.786218D-01 + Vector 5 Occ=2.000000D+00 E=-2.786219D-01 MO Center= 6.8D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -7846,37 +7896,37 @@ task dft optimize 12 -0.059630 1 O dxz 4 -0.035562 1 O py 8 -0.025708 1 O py - Vector 6 Occ=0.000000D+00 E= 1.216205D-01 + Vector 6 Occ=0.000000D+00 E= 1.216206D-01 MO Center= 7.4D-02, -5.9D-01, -3.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.950704 1 O s 19 -1.417340 3 H s - 17 -1.085138 2 H s 8 -0.264603 1 O py + 6 1.950707 1 O s 19 -1.417339 3 H s + 17 -1.085141 2 H s 8 -0.264603 1 O py 4 -0.141005 1 O py 1 -0.115743 1 O s - 9 -0.113966 1 O pz 2 0.098327 1 O s + 9 -0.113965 1 O pz 2 0.098327 1 O s 10 -0.087056 1 O dxx 15 -0.077497 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.091631D-01 + Vector 7 Occ=0.000000D+00 E= 2.091629D-01 MO Center= 1.6D-01, 1.1D-02, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.628988 2 H s 19 -1.803618 3 H s - 6 -0.846863 1 O s 8 -0.719113 1 O py - 4 -0.272054 1 O py 9 0.250672 1 O pz - 7 -0.119517 1 O px 5 0.092857 1 O pz + 17 2.628985 2 H s 19 -1.803619 3 H s + 6 -0.846860 1 O s 8 -0.719113 1 O py + 4 -0.272054 1 O py 9 0.250674 1 O pz + 7 -0.119517 1 O px 5 0.092858 1 O pz 18 -0.058149 3 H s 13 0.056977 1 O dyy - Vector 8 Occ=0.000000D+00 E= 7.588126D-01 + Vector 8 Occ=0.000000D+00 E= 7.588128D-01 MO Center= -7.4D-02, 2.6D-02, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.308492 1 O pz 17 1.043016 2 H s - 6 -0.777506 1 O s 5 -0.692806 1 O pz - 16 0.493600 2 H s 7 -0.421211 1 O px - 19 -0.260218 3 H s 4 -0.256704 1 O py - 2 -0.230327 1 O s 3 0.204539 1 O px + 9 1.308491 1 O pz 17 1.043012 2 H s + 6 -0.777505 1 O s 5 -0.692807 1 O pz + 16 0.493599 2 H s 7 -0.421210 1 O px + 19 -0.260217 3 H s 4 -0.256706 1 O py + 2 -0.230326 1 O s 3 0.204538 1 O px - Vector 9 Occ=0.000000D+00 E= 8.085402D-01 + Vector 9 Occ=0.000000D+00 E= 8.085401D-01 MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -7885,114 +7935,114 @@ task dft optimize 8 -0.056049 1 O py 4 0.050344 1 O py 11 -0.037466 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.304125D-01 + Vector 10 Occ=0.000000D+00 E= 9.304130D-01 MO Center= -1.9D-02, 7.1D-02, 7.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.104923 1 O py 17 -1.594761 2 H s - 19 1.379436 3 H s 18 0.892751 3 H s - 9 -0.447366 1 O pz 4 -0.366103 1 O py - 16 -0.367345 2 H s 7 0.259344 1 O px - 13 0.156391 1 O dyy 15 -0.092874 1 O dzz + 8 2.104925 1 O py 17 -1.594766 2 H s + 19 1.379441 3 H s 18 0.892750 3 H s + 9 -0.447375 1 O pz 4 -0.366104 1 O py + 16 -0.367344 2 H s 7 0.259347 1 O px + 13 0.156393 1 O dyy 15 -0.092874 1 O dzz - Vector 11 Occ=0.000000D+00 E= 1.098568D+00 + Vector 11 Occ=0.000000D+00 E= 1.098566D+00 MO Center= 2.9D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.200303 1 O s 17 -1.975493 2 H s - 19 1.073533 3 H s 8 0.979079 1 O py - 18 -0.784391 3 H s 4 -0.650447 1 O py - 9 -0.581979 1 O pz 16 -0.501038 2 H s - 13 -0.453979 1 O dyy 7 0.238780 1 O px + 6 2.200323 1 O s 17 -1.975497 2 H s + 19 1.073526 3 H s 8 0.979077 1 O py + 18 -0.784390 3 H s 4 -0.650444 1 O py + 9 -0.581981 1 O pz 16 -0.501042 2 H s + 13 -0.453980 1 O dyy 7 0.238781 1 O px - Vector 12 Occ=0.000000D+00 E= 1.241598D+00 + Vector 12 Occ=0.000000D+00 E= 1.241599D+00 MO Center= 2.4D-02, -3.4D-01, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.657348 1 O s 2 -1.551222 1 O s - 17 -1.358044 2 H s 19 -1.296879 3 H s - 15 -0.513935 1 O dzz 4 0.445137 1 O py - 9 -0.411951 1 O pz 16 -0.413391 2 H s - 10 -0.385611 1 O dxx 8 -0.349719 1 O py + 6 4.657337 1 O s 2 -1.551221 1 O s + 17 -1.358037 2 H s 19 -1.296882 3 H s + 15 -0.513937 1 O dzz 4 0.445140 1 O py + 9 -0.411946 1 O pz 16 -0.413389 2 H s + 10 -0.385612 1 O dxx 8 -0.349721 1 O py Vector 13 Occ=0.000000D+00 E= 1.529887D+00 MO Center= 6.7D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.411960 1 O s 17 -1.597418 2 H s - 14 -1.297776 1 O dyz 2 -0.989637 1 O s - 9 -0.474672 1 O pz 11 0.439630 1 O dxy - 8 0.432057 1 O py 10 -0.339903 1 O dxx - 12 -0.323556 1 O dxz 4 -0.274090 1 O py + 6 2.411964 1 O s 17 -1.597419 2 H s + 14 -1.297775 1 O dyz 2 -0.989638 1 O s + 9 -0.474672 1 O pz 11 0.439629 1 O dxy + 8 0.432056 1 O py 10 -0.339902 1 O dxx + 12 -0.323559 1 O dxz 4 -0.274089 1 O py Vector 14 Occ=0.000000D+00 E= 1.594895D+00 MO Center= 8.7D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.501583 1 O dxy 14 0.512166 1 O dyz - 12 -0.501179 1 O dxz 10 0.270381 1 O dxx - 15 -0.185371 1 O dzz 13 -0.085010 1 O dyy + 11 1.501581 1 O dxy 14 0.512166 1 O dyz + 12 -0.501181 1 O dxz 10 0.270382 1 O dxx + 15 -0.185372 1 O dzz 13 -0.085010 1 O dyy 3 -0.027326 1 O px 7 0.026197 1 O px Vector 15 Occ=0.000000D+00 E= 1.675371D+00 MO Center= -5.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.873245 1 O dxz 15 -0.664704 1 O dzz - 14 -0.654142 1 O dyz 10 0.640694 1 O dxx - 6 -0.210346 1 O s 17 0.210562 2 H s - 2 0.189047 1 O s 11 0.129848 1 O dxy - 16 -0.119077 2 H s 18 -0.115232 3 H s + 12 0.873243 1 O dxz 15 -0.664703 1 O dzz + 14 -0.654146 1 O dyz 10 0.640695 1 O dxx + 6 -0.210344 1 O s 17 0.210560 2 H s + 2 0.189046 1 O s 11 0.129849 1 O dxy + 16 -0.119076 2 H s 18 -0.115231 3 H s - Vector 16 Occ=0.000000D+00 E= 1.689747D+00 + Vector 16 Occ=0.000000D+00 E= 1.689748D+00 MO Center= -6.0D-03, 9.1D-03, 2.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.323359 1 O dxz 11 0.663862 1 O dxy - 15 0.460590 1 O dzz 10 -0.424717 1 O dxx - 14 0.120564 1 O dyz 13 -0.035874 1 O dyy + 12 1.323358 1 O dxz 11 0.663865 1 O dxy + 15 0.460590 1 O dzz 10 -0.424716 1 O dxx + 14 0.120565 1 O dyz 13 -0.035874 1 O dyy 3 0.033629 1 O px Vector 17 Occ=0.000000D+00 E= 2.797233D+00 MO Center= -2.4D-03, -9.4D-02, -9.1D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.276750 3 H s 6 -1.816531 1 O s - 13 -1.380735 1 O dyy 8 1.333064 1 O py - 10 0.794686 1 O dxx 15 0.683453 1 O dzz - 19 0.573260 3 H s 4 0.364545 1 O py - 16 0.234799 2 H s 14 -0.220102 1 O dyz + 18 2.276752 3 H s 6 -1.816528 1 O s + 13 -1.380736 1 O dyy 8 1.333068 1 O py + 10 0.794685 1 O dxx 15 0.683456 1 O dzz + 19 0.573262 3 H s 4 0.364547 1 O py + 16 0.234796 2 H s 14 -0.220087 1 O dyz Vector 18 Occ=0.000000D+00 E= 3.741536D+00 MO Center= 3.1D-02, 9.0D-02, -8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.917456 1 O s 13 -1.920689 1 O dyy - 17 -1.897536 2 H s 10 -1.756612 1 O dxx - 15 -1.541595 1 O dzz 16 -0.667571 2 H s - 9 -0.658520 1 O pz 1 -0.508776 1 O s - 18 0.503582 3 H s 19 -0.499053 3 H s + 6 5.917458 1 O s 13 -1.920690 1 O dyy + 17 -1.897538 2 H s 10 -1.756612 1 O dxx + 15 -1.541594 1 O dzz 16 -0.667574 2 H s + 9 -0.658521 1 O pz 1 -0.508775 1 O s + 18 0.503583 3 H s 19 -0.499052 3 H s - Vector 19 Occ=0.000000D+00 E= 4.895219D+00 + Vector 19 Occ=0.000000D+00 E= 4.895220D+00 MO Center= -2.2D-02, -5.0D-02, 5.9D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.753983 2 H s 2 -1.892651 1 O s - 14 1.892271 1 O dyz 5 1.341441 1 O pz - 8 -1.271377 1 O py 15 -1.190976 1 O dzz - 9 1.179896 1 O pz 17 0.994740 2 H s - 4 -0.920637 1 O py 12 0.899134 1 O dxz + 16 4.753985 2 H s 2 -1.892653 1 O s + 14 1.892270 1 O dyz 5 1.341442 1 O pz + 8 -1.271375 1 O py 15 -1.190978 1 O dzz + 9 1.179898 1 O pz 17 0.994739 2 H s + 4 -0.920636 1 O py 12 0.899134 1 O dxz center of mass -------------- - x = 0.01083533 y = -0.04788542 z = -0.04278241 + x = 0.01083521 y = -0.04788541 z = -0.04278209 moments of inertia (a.u.) ------------------ - 2.481902578215 -0.188064963011 0.145112674708 - -0.188064963011 0.474966313806 0.229176841433 - 0.145112674708 0.229176841433 2.119728479102 + 2.481901471468 -0.188067819604 0.145112854600 + -0.188067819604 0.474965855307 0.229184384107 + 0.145112854600 0.229184384107 2.119728305887 Multipole analysis of the density --------------------------------- @@ -8001,16 +8051,16 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.120702 -0.036467 -0.036467 0.193635 - 1 0 1 0 -0.379691 0.238028 0.238028 -0.855747 - 1 0 0 1 -0.449313 0.157620 0.157620 -0.764552 + 1 1 0 0 0.120701 -0.036466 -0.036466 0.193633 + 1 0 1 0 -0.379693 0.238027 0.238027 -0.855747 + 1 0 0 1 -0.449311 0.157618 0.157618 -0.764547 - 2 2 0 0 -4.630131 -2.344094 -2.344094 0.058056 - 2 1 1 0 0.159667 -0.008833 -0.008833 0.177332 + 2 2 0 0 -4.630130 -2.344093 -2.344093 0.058057 + 2 1 1 0 0.159669 -0.008833 -0.008833 0.177335 2 1 0 1 -0.171765 -0.009747 -0.009747 -0.152270 - 2 0 2 0 -3.257130 -2.672710 -2.672710 2.088290 - 2 0 1 1 -0.250538 -0.029876 -0.029876 -0.190787 - 2 0 0 2 -4.194233 -2.321132 -2.321132 0.448030 + 2 0 2 0 -3.257129 -2.672709 -2.672709 2.088290 + 2 0 1 1 -0.250542 -0.029874 -0.029874 -0.190794 + 2 0 0 2 -4.194233 -2.321131 -2.321131 0.448029 General Information @@ -8024,10 +8074,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -8061,16 +8111,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -8090,24 +8140,24 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.043377 -1.355812 -0.103207 0.019722 0.605433 0.044974 + 3 H -0.043379 -1.355812 -0.103201 0.019722 0.605434 0.044972 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3604258616662486 1.8256423790542882E-002 - spring forces : 1.9266716158871430E-002 0.60220914068348552 4.5841251472543719E-002 - spring deriv : -0.60425861666248304 + spring length and energy : 1.3604253421598771 1.8256109875690939E-002 + spring forces : 1.9267523292674494E-002 0.60220412400416035 4.5838336492142903E-002 + spring deriv : -0.60425342159876827 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -74.58951135 -1.3D-04 0.00322 0.00112 0.00843 0.02491 5.8 +@ 10 -74.58951136 -1.3D-04 0.00323 0.00112 0.00843 0.02492 4.8 @@ -8138,10 +8188,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -8175,49 +8225,50 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 5.8 - Time prior to 1st pass: 5.8 + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6080809660 -9.03D+01 6.21D-04 1.18D-04 5.9 - d= 0,ls=0.0,diis 2 -74.6080952607 -1.43D-05 5.43D-05 2.02D-06 5.9 - d= 0,ls=0.0,diis 3 -74.6080954093 -1.49D-07 1.79D-05 3.61D-07 5.9 - d= 0,ls=0.0,diis 4 -74.6080954378 -2.85D-08 4.43D-06 4.15D-08 6.0 + d= 0,ls=0.0,diis 1 -74.6080809349 -9.03D+01 6.21D-04 1.18D-04 4.8 + d= 0,ls=0.0,diis 2 -74.6080952236 -1.43D-05 5.43D-05 2.02D-06 4.8 + d= 0,ls=0.0,diis 3 -74.6080953721 -1.48D-07 1.80D-05 3.62D-07 4.9 + d= 0,ls=0.0,diis 4 -74.6080954007 -2.86D-08 4.45D-06 4.19D-08 4.9 + d= 0,ls=0.0,diis 5 -74.6080954040 -3.27D-09 1.32D-07 1.64D-11 4.9 - Total DFT energy = -74.608095437785 - One electron energy = -132.255376707023 - Coulomb energy = 51.294046175734 - Exchange-Corr. energy = -9.311178236096 - Nuclear repulsion energy = 15.664413329600 + Total DFT energy = -74.608095403980 + One electron energy = -132.255779113526 + Coulomb energy = 51.294505641629 + Exchange-Corr. energy = -9.311235311971 + Nuclear repulsion energy = 15.664413379888 - Numeric. integr. density = 9.999998029442 + Numeric. integr. density = 9.999998036078 Total iterative time = 0.2s @@ -8237,136 +8288,136 @@ task dft optimize MO Center= 6.8D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.429136 1 O s 16 0.340295 2 H s + 2 0.429136 1 O s 16 0.340296 2 H s 1 -0.235130 1 O s 5 -0.211499 1 O pz 6 0.187498 1 O s 18 0.159235 3 H s 17 0.096831 2 H s 3 0.068435 1 O px 8 -0.053531 1 O py 19 -0.041096 3 H s - Vector 3 Occ=2.000000D+00 E=-6.755623D-01 + Vector 3 Occ=2.000000D+00 E=-6.755621D-01 MO Center= -5.6D-03, -2.3D-01, -2.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.537546 1 O py 18 -0.285318 3 H s - 16 0.279479 2 H s 5 -0.234589 1 O pz + 16 0.279478 2 H s 5 -0.234589 1 O pz 6 -0.150711 1 O s 19 -0.126876 3 H s 17 0.125624 2 H s 3 0.105191 1 O px - 8 0.096757 1 O py 2 -0.085405 1 O s + 8 0.096757 1 O py 2 -0.085406 1 O s - Vector 4 Occ=2.000000D+00 E=-3.197803D-01 + Vector 4 Occ=2.000000D+00 E=-3.197799D-01 MO Center= -5.1D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.536921 1 O pz 9 0.342718 1 O pz 6 0.318465 1 O s 4 0.275549 1 O py - 8 0.173756 1 O py 2 0.159404 1 O s - 3 -0.152458 1 O px 18 -0.106332 3 H s - 7 -0.097439 1 O px 16 -0.093627 2 H s + 8 0.173757 1 O py 2 0.159403 1 O s + 3 -0.152457 1 O px 18 -0.106331 3 H s + 7 -0.097438 1 O px 16 -0.093627 2 H s - Vector 5 Occ=2.000000D+00 E=-2.785375D-01 + Vector 5 Occ=2.000000D+00 E=-2.785369D-01 MO Center= 6.7D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.634748 1 O px 7 0.458913 1 O px - 5 0.199337 1 O pz 9 0.144118 1 O pz - 12 -0.059143 1 O dxz 4 -0.037220 1 O py + 5 0.199336 1 O pz 9 0.144117 1 O pz + 12 -0.059143 1 O dxz 4 -0.037221 1 O py 8 -0.026910 1 O py - Vector 6 Occ=0.000000D+00 E= 1.219079D-01 + Vector 6 Occ=0.000000D+00 E= 1.219082D-01 MO Center= 6.9D-02, -6.0D-01, -3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.951998 1 O s 19 -1.420135 3 H s - 17 -1.083743 2 H s 8 -0.265066 1 O py - 4 -0.141241 1 O py 1 -0.115843 1 O s + 6 1.952001 1 O s 19 -1.420130 3 H s + 17 -1.083751 2 H s 8 -0.265065 1 O py + 4 -0.141240 1 O py 1 -0.115843 1 O s 9 -0.110999 1 O pz 2 0.098530 1 O s - 10 -0.086989 1 O dxx 15 -0.077500 1 O dzz + 10 -0.086990 1 O dxx 15 -0.077500 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.087891D-01 + Vector 7 Occ=0.000000D+00 E= 2.087890D-01 MO Center= 1.6D-01, 1.3D-02, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.624935 2 H s 19 -1.796174 3 H s - 6 -0.848081 1 O s 8 -0.717190 1 O py + 17 2.624931 2 H s 19 -1.796177 3 H s + 6 -0.848074 1 O s 8 -0.717191 1 O py 4 -0.270993 1 O py 9 0.254742 1 O pz 7 -0.122054 1 O px 5 0.094349 1 O pz - 18 -0.058685 3 H s 13 0.057211 1 O dyy + 18 -0.058685 3 H s 13 0.057210 1 O dyy - Vector 8 Occ=0.000000D+00 E= 7.595463D-01 + Vector 8 Occ=0.000000D+00 E= 7.595467D-01 MO Center= -7.2D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.306449 1 O pz 17 1.035848 2 H s - 6 -0.776412 1 O s 5 -0.693847 1 O pz - 16 0.490595 2 H s 7 -0.417535 1 O px - 4 -0.262185 1 O py 19 -0.259200 3 H s - 2 -0.228607 1 O s 3 0.202522 1 O px + 9 1.306449 1 O pz 17 1.035847 2 H s + 6 -0.776412 1 O s 5 -0.693848 1 O pz + 16 0.490594 2 H s 7 -0.417534 1 O px + 4 -0.262186 1 O py 19 -0.259200 3 H s + 2 -0.228606 1 O s 3 0.202522 1 O px - Vector 9 Occ=0.000000D+00 E= 8.085392D-01 + Vector 9 Occ=0.000000D+00 E= 8.085397D-01 MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.000422 1 O px 3 -0.898636 1 O px + 7 1.000422 1 O px 3 -0.898637 1 O px 9 0.314173 1 O pz 5 -0.282208 1 O pz - 8 -0.058662 1 O py 4 0.052694 1 O py + 8 -0.058663 1 O py 4 0.052695 1 O py 11 -0.037564 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.322235D-01 + Vector 10 Occ=0.000000D+00 E= 9.322239D-01 MO Center= -1.9D-02, 6.6D-02, 7.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.103964 1 O py 17 -1.591202 2 H s - 19 1.383810 3 H s 18 0.894024 3 H s - 9 -0.465048 1 O pz 4 -0.365639 1 O py - 16 -0.362901 2 H s 7 0.269416 1 O px + 8 2.103965 1 O py 17 -1.591207 2 H s + 19 1.383812 3 H s 18 0.894023 3 H s + 9 -0.465052 1 O pz 4 -0.365640 1 O py + 16 -0.362902 2 H s 7 0.269418 1 O px 13 0.162194 1 O dyy 15 -0.091537 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.094696D+00 MO Center= 2.8D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.221665 1 O s 17 -1.983559 2 H s - 19 1.070427 3 H s 8 0.984865 1 O py - 18 -0.778923 3 H s 4 -0.647309 1 O py - 9 -0.586562 1 O pz 16 -0.509351 2 H s - 13 -0.450001 1 O dyy 7 0.241955 1 O px + 6 2.221680 1 O s 17 -1.983561 2 H s + 19 1.070421 3 H s 8 0.984863 1 O py + 18 -0.778922 3 H s 4 -0.647307 1 O py + 9 -0.586563 1 O pz 16 -0.509353 2 H s + 13 -0.450002 1 O dyy 7 0.241955 1 O px - Vector 12 Occ=0.000000D+00 E= 1.242541D+00 + Vector 12 Occ=0.000000D+00 E= 1.242542D+00 MO Center= 2.1D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.642513 1 O s 2 -1.550030 1 O s - 17 -1.354570 2 H s 19 -1.295619 3 H s - 15 -0.518193 1 O dzz 4 0.446392 1 O py - 16 -0.411028 2 H s 9 -0.404336 1 O pz - 10 -0.387755 1 O dxx 8 -0.345101 1 O py + 6 4.642507 1 O s 2 -1.550029 1 O s + 17 -1.354564 2 H s 19 -1.295622 3 H s + 15 -0.518194 1 O dzz 4 0.446394 1 O py + 16 -0.411027 2 H s 9 -0.404333 1 O pz + 10 -0.387755 1 O dxx 8 -0.345104 1 O py Vector 13 Occ=0.000000D+00 E= 1.529761D+00 MO Center= 6.8D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.420953 1 O s 17 -1.599902 2 H s - 14 -1.294458 1 O dyz 2 -0.991844 1 O s + 6 2.420953 1 O s 17 -1.599901 2 H s + 14 -1.294457 1 O dyz 2 -0.991844 1 O s 9 -0.476506 1 O pz 11 0.435555 1 O dxy - 8 0.430234 1 O py 10 -0.337607 1 O dxx - 12 -0.331764 1 O dxz 4 -0.273226 1 O py + 8 0.430233 1 O py 10 -0.337606 1 O dxx + 12 -0.331765 1 O dxz 4 -0.273226 1 O py - Vector 14 Occ=0.000000D+00 E= 1.594089D+00 + Vector 14 Occ=0.000000D+00 E= 1.594090D+00 MO Center= 8.9D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.496549 1 O dxy 12 -0.509582 1 O dxz - 14 0.510021 1 O dyz 10 0.275947 1 O dxx - 15 -0.187244 1 O dzz 13 -0.088703 1 O dyy + 11 1.496548 1 O dxy 12 -0.509584 1 O dxz + 14 0.510021 1 O dyz 10 0.275948 1 O dxx + 15 -0.187244 1 O dzz 13 -0.088704 1 O dyy 3 -0.027538 1 O px 7 0.026332 1 O px Vector 15 Occ=0.000000D+00 E= 1.676719D+00 MO Center= -5.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.864651 1 O dxz 14 -0.667864 1 O dyz - 15 -0.662204 1 O dzz 10 0.644791 1 O dxx - 17 0.203660 2 H s 6 -0.202396 1 O s + 12 0.864649 1 O dxz 14 -0.667866 1 O dyz + 15 -0.662203 1 O dzz 10 0.644792 1 O dxx + 17 0.203659 2 H s 6 -0.202395 1 O s 2 0.183566 1 O s 11 0.128132 1 O dxy 16 -0.116311 2 H s 18 -0.113419 3 H s @@ -8374,51 +8425,51 @@ task dft optimize MO Center= -5.9D-03, 9.1D-03, 2.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.323833 1 O dxz 11 0.675228 1 O dxy - 15 0.457050 1 O dzz 10 -0.418896 1 O dxx - 14 0.118995 1 O dyz 13 -0.038154 1 O dyy + 12 1.323833 1 O dxz 11 0.675230 1 O dxy + 15 0.457049 1 O dzz 10 -0.418895 1 O dxx + 14 0.118994 1 O dyz 13 -0.038154 1 O dyy 3 0.033272 1 O px - Vector 17 Occ=0.000000D+00 E= 2.796399D+00 + Vector 17 Occ=0.000000D+00 E= 2.796400D+00 MO Center= -3.1D-03, -9.5D-02, -7.8D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.276436 3 H s 6 -1.807235 1 O s - 13 -1.382102 1 O dyy 8 1.338553 1 O py + 18 2.276437 3 H s 6 -1.807233 1 O s + 13 -1.382102 1 O dyy 8 1.338554 1 O py 10 0.792478 1 O dxx 15 0.689506 1 O dzz - 19 0.575613 3 H s 4 0.366779 1 O py - 16 0.223626 2 H s 11 -0.199299 1 O dxy + 19 0.575614 3 H s 4 0.366780 1 O py + 16 0.223624 2 H s 11 -0.199303 1 O dxy - Vector 18 Occ=0.000000D+00 E= 3.742316D+00 + Vector 18 Occ=0.000000D+00 E= 3.742317D+00 MO Center= 3.1D-02, 9.0D-02, -8.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.921952 1 O s 13 -1.921193 1 O dyy - 17 -1.902223 2 H s 10 -1.756671 1 O dxx - 15 -1.539163 1 O dzz 16 -0.675431 2 H s - 9 -0.660924 1 O pz 1 -0.508396 1 O s - 18 0.504615 3 H s 19 -0.497171 3 H s + 6 5.921953 1 O s 13 -1.921192 1 O dyy + 17 -1.902224 2 H s 10 -1.756671 1 O dxx + 15 -1.539162 1 O dzz 16 -0.675433 2 H s + 9 -0.660925 1 O pz 1 -0.508396 1 O s + 18 0.504615 3 H s 19 -0.497170 3 H s - Vector 19 Occ=0.000000D+00 E= 4.898475D+00 + Vector 19 Occ=0.000000D+00 E= 4.898476D+00 MO Center= -2.1D-02, -5.0D-02, 5.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.757425 2 H s 2 -1.896853 1 O s - 14 1.889679 1 O dyz 5 1.342132 1 O pz - 8 -1.265740 1 O py 15 -1.193847 1 O dzz - 9 1.183940 1 O pz 17 0.991467 2 H s + 16 4.757425 2 H s 2 -1.896854 1 O s + 14 1.889678 1 O dyz 5 1.342133 1 O pz + 8 -1.265739 1 O py 15 -1.193847 1 O dzz + 9 1.183941 1 O pz 17 0.991466 2 H s 4 -0.917228 1 O py 12 0.899392 1 O dxz center of mass -------------- - x = 0.01037433 y = -0.04795492 z = -0.04198915 + x = 0.01037425 y = -0.04795492 z = -0.04198903 moments of inertia (a.u.) ------------------ - 2.483642800421 -0.199002148976 0.145496622204 - -0.199002148976 0.474395765379 0.247804263915 - 0.145496622204 0.247804263915 2.123968882118 + 2.483642669430 -0.199003904234 0.145496692200 + -0.199003904234 0.474395729592 0.247807071479 + 0.145496692200 0.247807071479 2.123969119066 Multipole analysis of the density --------------------------------- @@ -8427,20 +8478,20 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.116846 -0.034275 -0.034275 0.185397 - 1 0 1 0 -0.381455 0.237767 0.237767 -0.856989 - 1 0 0 1 -0.443297 0.153540 0.153540 -0.750376 + 1 1 0 0 0.116845 -0.034275 -0.034275 0.185395 + 1 0 1 0 -0.381456 0.237766 0.237766 -0.856989 + 1 0 0 1 -0.443296 0.153539 0.153539 -0.750374 - 2 2 0 0 -4.629526 -2.344183 -2.344183 0.058839 - 2 1 1 0 0.166370 -0.011098 -0.011098 0.188566 + 2 2 0 0 -4.629527 -2.344183 -2.344183 0.058839 + 2 1 1 0 0.166372 -0.011098 -0.011098 0.188568 2 1 0 1 -0.171440 -0.009644 -0.009644 -0.152152 - 2 0 2 0 -3.256560 -2.674110 -2.674110 2.091659 - 2 0 1 1 -0.261538 -0.025821 -0.025821 -0.209896 - 2 0 0 2 -4.196039 -2.320672 -2.320672 0.445305 + 2 0 2 0 -3.256561 -2.674110 -2.674110 2.091659 + 2 0 1 1 -0.261540 -0.025820 -0.025820 -0.209899 + 2 0 0 2 -4.196041 -2.320672 -2.320672 0.445304 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3609500827979946 1.8574562965411802E-002 + spring length and energy : 1.3609500207177379 1.8574525127463205E-002 Line search: step= 1.00 grad=-2.0D-05 hess= 1.1D-05 energy= -74.589521 mode=accept new step= 1.00 predicted energy= -74.589521 @@ -8459,7 +8510,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05161547 -1.35705361 -0.08903080 + 3 H 1.0000 -0.05161680 -1.35705363 -0.08902867 Atomic Mass ----------- @@ -8468,13 +8519,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6644133296 + Effective nuclear repulsion energy (a.u.) 15.6644133799 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1853967024 -0.8569889554 -0.7503764512 + 0.1853953732 -0.8569889822 -0.7503743223 NWChem DFT Module @@ -8494,7 +8545,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -74.608095437785 + Total DFT energy = -74.608095403980 General Information @@ -8508,10 +8559,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -8545,16 +8596,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -8574,24 +8625,24 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.051615 -1.357054 -0.089031 0.022983 0.603682 0.039535 + 3 H -0.051617 -1.357054 -0.089029 0.022983 0.603681 0.039534 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3609500827979946 1.8574562965411802E-002 - spring forces : 2.3115961894190507E-002 0.60775579246436873 3.9872400729696576E-002 - spring deriv : -0.60950082797994298 + spring length and energy : 1.3609500207177379 1.8574525127463205E-002 + spring forces : 2.3116534654553357E-002 0.60775521319081183 3.9871408480510212E-002 + spring deriv : -0.60950020717737585 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -74.58952087 -9.5D-06 0.00407 0.00136 0.00548 0.01418 6.1 +@ 11 -74.58952088 -9.5D-06 0.00407 0.00136 0.00548 0.01417 5.1 @@ -8622,10 +8673,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -8659,47 +8710,48 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 6.1 - Time prior to 1st pass: 6.1 + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6079249064 -9.03D+01 3.63D-05 4.24D-07 6.2 - d= 0,ls=0.0,diis 2 -74.6079249521 -4.57D-08 8.51D-06 5.36D-08 6.2 + d= 0,ls=0.0,diis 1 -74.6079248954 -9.03D+01 3.63D-05 4.23D-07 5.2 + d= 0,ls=0.0,diis 2 -74.6079249409 -4.55D-08 8.58D-06 5.50D-08 5.2 + d= 0,ls=0.0,diis 3 -74.6079249429 -2.03D-09 3.88D-06 2.97D-08 5.2 - Total DFT energy = -74.607924952097 - One electron energy = -132.258050717981 - Coulomb energy = 51.295891425150 - Exchange-Corr. energy = -9.311401988328 - Nuclear repulsion energy = 15.665636329063 + Total DFT energy = -74.607924942944 + One electron energy = -132.257293094492 + Coulomb energy = 51.295025588976 + Exchange-Corr. energy = -9.311293959524 + Nuclear repulsion energy = 15.665636522096 - Numeric. integr. density = 9.999998023202 + Numeric. integr. density = 9.999998029755 Total iterative time = 0.1s @@ -8708,199 +8760,199 @@ task dft optimize DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.858796D+01 + Vector 1 Occ=2.000000D+00 E=-1.858802D+01 MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.989431 1 O s 6 0.036150 1 O s + 1 0.989432 1 O s 6 0.036150 1 O s 2 0.032019 1 O s - Vector 2 Occ=2.000000D+00 E=-1.104571D+00 + Vector 2 Occ=2.000000D+00 E=-1.104595D+00 MO Center= 6.8D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.429132 1 O s 16 0.340292 2 H s - 1 -0.235143 1 O s 5 -0.211426 1 O pz - 6 0.187535 1 O s 18 0.159280 3 H s - 17 0.096825 2 H s 3 0.068454 1 O px - 8 -0.053523 1 O py 19 -0.041106 3 H s + 2 0.429139 1 O s 16 0.340292 2 H s + 1 -0.235144 1 O s 5 -0.211428 1 O pz + 6 0.187537 1 O s 18 0.159277 3 H s + 17 0.096821 2 H s 3 0.068455 1 O px + 8 -0.053523 1 O py 19 -0.041109 3 H s - Vector 3 Occ=2.000000D+00 E=-6.756638D-01 + Vector 3 Occ=2.000000D+00 E=-6.756862D-01 MO Center= -5.5D-03, -2.3D-01, -2.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.537514 1 O py 18 -0.285350 3 H s - 16 0.279512 2 H s 5 -0.234738 1 O pz - 6 -0.150655 1 O s 19 -0.126904 3 H s - 17 0.125670 2 H s 3 0.105105 1 O px - 8 0.096646 1 O py 2 -0.085401 1 O s + 4 0.537522 1 O py 18 -0.285346 3 H s + 16 0.279509 2 H s 5 -0.234741 1 O pz + 6 -0.150658 1 O s 19 -0.126896 3 H s + 17 0.125665 2 H s 3 0.105107 1 O px + 8 0.096644 1 O py 2 -0.085406 1 O s - Vector 4 Occ=2.000000D+00 E=-3.197335D-01 + Vector 4 Occ=2.000000D+00 E=-3.197578D-01 MO Center= -5.1D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.536814 1 O pz 9 0.342690 1 O pz - 6 0.318355 1 O s 4 0.275697 1 O py - 8 0.173866 1 O py 2 0.159353 1 O s - 3 -0.152669 1 O px 18 -0.106311 3 H s - 7 -0.097585 1 O px 16 -0.093627 2 H s + 5 0.536824 1 O pz 9 0.342679 1 O pz + 6 0.318353 1 O s 4 0.275704 1 O py + 8 0.173863 1 O py 2 0.159356 1 O s + 3 -0.152670 1 O px 18 -0.106312 3 H s + 7 -0.097581 1 O px 16 -0.093626 2 H s - Vector 5 Occ=2.000000D+00 E=-2.785247D-01 + Vector 5 Occ=2.000000D+00 E=-2.785487D-01 MO Center= 6.7D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.634702 1 O px 7 0.458893 1 O px - 5 0.199502 1 O pz 9 0.144241 1 O pz - 12 -0.059095 1 O dxz 4 -0.036985 1 O py + 3 0.634715 1 O px 7 0.458880 1 O px + 5 0.199504 1 O pz 9 0.144236 1 O pz + 12 -0.059094 1 O dxz 4 -0.036986 1 O py 8 -0.026740 1 O py - Vector 6 Occ=0.000000D+00 E= 1.219422D-01 + Vector 6 Occ=0.000000D+00 E= 1.219372D-01 MO Center= 6.9D-02, -6.0D-01, -3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.952385 1 O s 19 -1.420103 3 H s - 17 -1.084141 2 H s 8 -0.264906 1 O py - 4 -0.141137 1 O py 1 -0.115855 1 O s - 9 -0.110856 1 O pz 2 0.098509 1 O s - 10 -0.087008 1 O dxx 15 -0.077524 1 O dzz + 6 1.952365 1 O s 19 -1.420104 3 H s + 17 -1.084126 2 H s 8 -0.264905 1 O py + 4 -0.141139 1 O py 1 -0.115854 1 O s + 9 -0.110854 1 O pz 2 0.098515 1 O s + 10 -0.087008 1 O dxx 15 -0.077523 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.087931D-01 + Vector 7 Occ=0.000000D+00 E= 2.087885D-01 MO Center= 1.6D-01, 1.2D-02, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.624754 2 H s 19 -1.796595 3 H s - 6 -0.847483 1 O s 8 -0.717227 1 O py - 4 -0.270955 1 O py 9 0.254989 1 O pz - 7 -0.121943 1 O px 5 0.094435 1 O pz - 18 -0.058662 3 H s 13 0.057210 1 O dyy + 17 2.624746 2 H s 19 -1.796579 3 H s + 6 -0.847487 1 O s 8 -0.717214 1 O py + 4 -0.270956 1 O py 9 0.254986 1 O pz + 7 -0.121942 1 O px 5 0.094435 1 O pz + 18 -0.058666 3 H s 13 0.057209 1 O dyy - Vector 8 Occ=0.000000D+00 E= 7.595879D-01 + Vector 8 Occ=0.000000D+00 E= 7.595721D-01 MO Center= -7.2D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.306203 1 O pz 17 1.035419 2 H s - 6 -0.776505 1 O s 5 -0.693781 1 O pz - 16 0.490443 2 H s 7 -0.417721 1 O px - 4 -0.262467 1 O py 19 -0.258982 3 H s - 2 -0.228507 1 O s 3 0.202774 1 O px + 9 1.306196 1 O pz 17 1.035390 2 H s + 6 -0.776472 1 O s 5 -0.693778 1 O pz + 16 0.490427 2 H s 7 -0.417716 1 O px + 4 -0.262471 1 O py 19 -0.258966 3 H s + 2 -0.228509 1 O s 3 0.202772 1 O px - Vector 9 Occ=0.000000D+00 E= 8.085535D-01 + Vector 9 Occ=0.000000D+00 E= 8.085347D-01 MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.000358 1 O px 3 -0.898588 1 O px - 9 0.314434 1 O pz 5 -0.282442 1 O pz - 8 -0.058297 1 O py 4 0.052364 1 O py - 11 -0.037550 1 O dxy + 7 1.000365 1 O px 3 -0.898580 1 O px + 9 0.314434 1 O pz 5 -0.282439 1 O pz + 8 -0.058296 1 O py 4 0.052364 1 O py + 11 -0.037551 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.323334D-01 + Vector 10 Occ=0.000000D+00 E= 9.323240D-01 MO Center= -1.9D-02, 6.6D-02, 7.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.104740 1 O py 17 -1.592364 2 H s - 19 1.385458 3 H s 18 0.893681 3 H s - 9 -0.466481 1 O pz 4 -0.365883 1 O py - 16 -0.362974 2 H s 7 0.269275 1 O px - 13 0.162268 1 O dyy 15 -0.091411 1 O dzz + 8 2.104745 1 O py 17 -1.592387 2 H s + 19 1.385471 3 H s 18 0.893669 3 H s + 9 -0.466491 1 O pz 4 -0.365885 1 O py + 16 -0.362977 2 H s 7 0.269279 1 O px + 13 0.162270 1 O dyy 15 -0.091411 1 O dzz - Vector 11 Occ=0.000000D+00 E= 1.094719D+00 + Vector 11 Occ=0.000000D+00 E= 1.094705D+00 MO Center= 2.8D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.226115 1 O s 17 -1.984199 2 H s - 19 1.068523 3 H s 8 0.983871 1 O py - 18 -0.778794 3 H s 4 -0.646694 1 O py - 9 -0.586917 1 O pz 16 -0.509822 2 H s - 13 -0.450382 1 O dyy 7 0.241812 1 O px + 6 2.226018 1 O s 17 -1.984176 2 H s + 19 1.068555 3 H s 8 0.983869 1 O py + 18 -0.778807 3 H s 4 -0.646695 1 O py + 9 -0.586915 1 O pz 16 -0.509811 2 H s + 13 -0.450375 1 O dyy 7 0.241811 1 O px - Vector 12 Occ=0.000000D+00 E= 1.242672D+00 + Vector 12 Occ=0.000000D+00 E= 1.242659D+00 MO Center= 2.1D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.640354 1 O s 2 -1.549881 1 O s - 17 -1.352804 2 H s 19 -1.296578 3 H s - 15 -0.518517 1 O dzz 4 0.446891 1 O py - 16 -0.410585 2 H s 9 -0.403466 1 O pz - 10 -0.387960 1 O dxx 8 -0.345625 1 O py + 6 4.640376 1 O s 2 -1.549872 1 O s + 17 -1.352833 2 H s 19 -1.296562 3 H s + 15 -0.518510 1 O dzz 4 0.446879 1 O py + 16 -0.410602 2 H s 9 -0.403477 1 O pz + 10 -0.387949 1 O dxx 8 -0.345607 1 O py - Vector 13 Occ=0.000000D+00 E= 1.529752D+00 + Vector 13 Occ=0.000000D+00 E= 1.529736D+00 MO Center= 6.8D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.421291 1 O s 17 -1.599999 2 H s - 14 -1.294297 1 O dyz 2 -0.991911 1 O s - 9 -0.476583 1 O pz 11 0.435606 1 O dxy - 8 0.430176 1 O py 10 -0.337584 1 O dxx - 12 -0.331799 1 O dxz 4 -0.273205 1 O py + 6 2.421323 1 O s 17 -1.600015 2 H s + 14 -1.294290 1 O dyz 2 -0.991925 1 O s + 9 -0.476586 1 O pz 11 0.435604 1 O dxy + 8 0.430174 1 O py 10 -0.337586 1 O dxx + 12 -0.331799 1 O dxz 4 -0.273202 1 O py - Vector 14 Occ=0.000000D+00 E= 1.594052D+00 + Vector 14 Occ=0.000000D+00 E= 1.594037D+00 MO Center= 8.9D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.496445 1 O dxy 12 -0.510004 1 O dxz - 14 0.510174 1 O dyz 10 0.275679 1 O dxx - 15 -0.187538 1 O dzz 13 -0.088141 1 O dyy - 3 -0.027530 1 O px 7 0.026327 1 O px + 11 1.496443 1 O dxy 12 -0.510007 1 O dxz + 14 0.510174 1 O dyz 10 0.275680 1 O dxx + 15 -0.187539 1 O dzz 13 -0.088141 1 O dyy + 3 -0.027529 1 O px 7 0.026327 1 O px - Vector 15 Occ=0.000000D+00 E= 1.676777D+00 + Vector 15 Occ=0.000000D+00 E= 1.676761D+00 MO Center= -5.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.865417 1 O dxz 14 -0.668182 1 O dyz - 15 -0.661694 1 O dzz 10 0.644663 1 O dxx - 17 0.203440 2 H s 6 -0.202206 1 O s - 2 0.183425 1 O s 11 0.128858 1 O dxy - 16 -0.116205 2 H s 18 -0.113361 3 H s + 12 0.865415 1 O dxz 14 -0.668186 1 O dyz + 15 -0.661694 1 O dzz 10 0.644662 1 O dxx + 17 0.203438 2 H s 6 -0.202203 1 O s + 2 0.183424 1 O s 11 0.128860 1 O dxy + 16 -0.116206 2 H s 18 -0.113361 3 H s - Vector 16 Occ=0.000000D+00 E= 1.690533D+00 + Vector 16 Occ=0.000000D+00 E= 1.690518D+00 MO Center= -5.9D-03, 9.1D-03, 2.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.323159 1 O dxz 11 0.675452 1 O dxy - 15 0.457322 1 O dzz 10 -0.419385 1 O dxx - 14 0.119835 1 O dyz 13 -0.037937 1 O dyy - 3 0.033263 1 O px + 12 1.323158 1 O dxz 11 0.675455 1 O dxy + 15 0.457322 1 O dzz 10 -0.419384 1 O dxx + 14 0.119836 1 O dyz 13 -0.037938 1 O dyy + 3 0.033262 1 O px - Vector 17 Occ=0.000000D+00 E= 2.796859D+00 + Vector 17 Occ=0.000000D+00 E= 2.796845D+00 MO Center= -3.1D-03, -9.5D-02, -7.8D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.277371 3 H s 6 -1.807518 1 O s - 13 -1.382373 1 O dyy 8 1.339197 1 O py - 10 0.792523 1 O dxx 15 0.689866 1 O dzz - 19 0.576204 3 H s 4 0.367350 1 O py + 18 2.277373 3 H s 6 -1.807530 1 O s + 13 -1.382370 1 O dyy 8 1.339201 1 O py + 10 0.792525 1 O dxx 15 0.689868 1 O dzz + 19 0.576208 3 H s 4 0.367348 1 O py 16 0.223274 2 H s 11 -0.198332 1 O dxy - Vector 18 Occ=0.000000D+00 E= 3.742408D+00 + Vector 18 Occ=0.000000D+00 E= 3.742387D+00 MO Center= 3.1D-02, 9.1D-02, -8.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.922155 1 O s 13 -1.921436 1 O dyy - 17 -1.902421 2 H s 10 -1.756618 1 O dxx - 15 -1.538992 1 O dzz 16 -0.675856 2 H s - 9 -0.661032 1 O pz 1 -0.508384 1 O s - 18 0.505072 3 H s 19 -0.497141 3 H s + 6 5.922168 1 O s 13 -1.921439 1 O dyy + 17 -1.902427 2 H s 10 -1.756618 1 O dxx + 15 -1.538993 1 O dzz 16 -0.675857 2 H s + 9 -0.661034 1 O pz 1 -0.508383 1 O s + 18 0.505075 3 H s 19 -0.497142 3 H s - Vector 19 Occ=0.000000D+00 E= 4.898662D+00 + Vector 19 Occ=0.000000D+00 E= 4.898637D+00 MO Center= -2.1D-02, -5.0D-02, 5.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.757568 2 H s 2 -1.897082 1 O s - 14 1.889558 1 O dyz 5 1.342150 1 O pz - 8 -1.265549 1 O py 15 -1.194031 1 O dzz - 9 1.184154 1 O pz 17 0.991366 2 H s - 4 -0.917054 1 O py 12 0.899404 1 O dxz + 16 4.757569 2 H s 2 -1.897083 1 O s + 14 1.889559 1 O dyz 5 1.342148 1 O pz + 8 -1.265552 1 O py 15 -1.194031 1 O dzz + 9 1.184156 1 O pz 17 0.991369 2 H s + 4 -0.917053 1 O py 12 0.899404 1 O dxz center of mass -------------- - x = 0.01039046 y = -0.04794255 z = -0.04194609 + x = 0.01039047 y = -0.04794254 z = -0.04194616 moments of inertia (a.u.) ------------------ - 2.482987113017 -0.198607955407 0.145558156544 - -0.198607955407 0.474287413904 0.248829818299 - 0.145558156544 0.248829818299 2.123349643908 + 2.482986979902 -0.198607862282 0.145558088189 + -0.198607862282 0.474287512896 0.248828307254 + 0.145558088189 0.248828307254 2.123349395306 Multipole analysis of the density --------------------------------- @@ -8909,20 +8961,20 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.117004 -0.034340 -0.034340 0.185685 - 1 0 1 0 -0.381433 0.237668 0.237668 -0.856768 - 1 0 0 1 -0.442960 0.153323 0.153323 -0.749607 + 1 1 0 0 0.117003 -0.034341 -0.034341 0.185685 + 1 0 1 0 -0.381445 0.237661 0.237661 -0.856768 + 1 0 0 1 -0.442962 0.153323 0.153323 -0.749608 - 2 2 0 0 -4.629487 -2.344148 -2.344148 0.058809 - 2 1 1 0 0.166091 -0.011036 -0.011036 0.188164 - 2 1 0 1 -0.171484 -0.009634 -0.009634 -0.152217 - 2 0 2 0 -3.256810 -2.673934 -2.673934 2.091059 - 2 0 1 1 -0.262136 -0.025588 -0.025588 -0.210960 - 2 0 0 2 -4.196086 -2.320627 -2.320627 0.445168 + 2 2 0 0 -4.629385 -2.344097 -2.344097 0.058809 + 2 1 1 0 0.166089 -0.011037 -0.011037 0.188164 + 2 1 0 1 -0.171481 -0.009632 -0.009632 -0.152217 + 2 0 2 0 -3.256696 -2.673877 -2.673877 2.091059 + 2 0 1 1 -0.262129 -0.025585 -0.025585 -0.210958 + 2 0 0 2 -4.195992 -2.320580 -2.320580 0.445168 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606686072559546 1.8403399531886185E-002 + spring length and energy : 1.3606685884214145 1.8403388105234769E-002 Line search: step= 1.00 grad=-1.2D-06 hess= 5.2D-07 energy= -74.589522 mode=accept new step= 1.00 predicted energy= -74.589522 @@ -8941,7 +8993,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05132711 -1.35683254 -0.08826130 + 3 H 1.0000 -0.05132704 -1.35683244 -0.08826245 Atomic Mass ----------- @@ -8950,13 +9002,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6656363291 + Effective nuclear repulsion energy (a.u.) 15.6656365221 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1856850604 -0.8567678855 -0.7496069502 + 0.1856851267 -0.8567677944 -0.7496080989 NWChem DFT Module @@ -8976,7 +9028,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -74.607924952097 + Total DFT energy = -74.607924942944 General Information @@ -8990,10 +9042,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -9027,16 +9079,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -9056,25 +9108,25 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.051327 -1.356833 -0.088261 0.022878 0.604466 0.039282 + 3 H -0.051327 -1.356832 -0.088262 0.022878 0.604459 0.039281 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606686072559546 1.8403399531886185E-002 - spring forces : 2.2885397955634497E-002 0.60497566983853912 3.9353374716112832E-002 - spring deriv : -0.60668607255954354 + spring length and energy : 1.3606685884214145 1.8403388105234769E-002 + spring forces : 2.2885361606239711E-002 0.60497544977780648 3.9353875221987716E-002 + spring deriv : -0.60668588421414205 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -74.58952155 -6.8D-07 0.00051 0.00017 0.00028 0.00077 6.3 - ok ok ok +@ 12 -74.58952155 -6.8D-07 0.00052 0.00017 0.00028 0.00077 5.3 + NWChem DFT Module @@ -9104,10 +9156,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -9141,47 +9193,48 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : - Time after variat. SCF: 6.3 - Time prior to 1st pass: 6.3 + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 506625431 + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.67 6666620 - Stack Space remaining (MW): 13.11 13106964 + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6078999445 -9.03D+01 2.50D-05 2.11D-07 6.4 - d= 0,ls=0.0,diis 2 -74.6078999629 -1.85D-08 8.20D-06 6.53D-08 6.4 + d= 0,ls=0.0,diis 1 -74.6078994000 -9.03D+01 2.46D-05 1.88D-07 5.4 + d= 0,ls=0.0,diis 2 -74.6078994220 -2.20D-08 2.48D-06 4.28D-09 5.4 + d= 0,ls=0.0,diis 3 -74.6078994223 -2.87D-10 8.73D-07 9.87D-10 5.5 - Total DFT energy = -74.607899962930 - One electron energy = -132.258329129713 - Coulomb energy = 51.296086648996 - Exchange-Corr. energy = -9.311423086946 - Nuclear repulsion energy = 15.665765604733 + Total DFT energy = -74.607899422312 + One electron energy = -132.257804294890 + Coulomb energy = 51.295486112190 + Exchange-Corr. energy = -9.311348311330 + Nuclear repulsion energy = 15.665767071718 - Numeric. integr. density = 9.999998016448 + Numeric. integr. density = 9.999998022680 Total iterative time = 0.1s @@ -9190,199 +9243,199 @@ task dft optimize DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.858796D+01 + Vector 1 Occ=2.000000D+00 E=-1.858801D+01 MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.989431 1 O s 6 0.036151 1 O s 2 0.032018 1 O s - Vector 2 Occ=2.000000D+00 E=-1.104536D+00 + Vector 2 Occ=2.000000D+00 E=-1.104554D+00 MO Center= 6.8D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.429137 1 O s 16 0.340300 2 H s - 1 -0.235152 1 O s 5 -0.211380 1 O pz - 6 0.187588 1 O s 18 0.159268 3 H s - 17 0.096828 2 H s 3 0.068441 1 O px - 8 -0.053536 1 O py 19 -0.041130 3 H s + 2 0.429142 1 O s 16 0.340300 2 H s + 1 -0.235153 1 O s 5 -0.211381 1 O pz + 6 0.187591 1 O s 18 0.159265 3 H s + 17 0.096826 2 H s 3 0.068441 1 O px + 8 -0.053537 1 O py 19 -0.041133 3 H s - Vector 3 Occ=2.000000D+00 E=-6.757413D-01 + Vector 3 Occ=2.000000D+00 E=-6.757619D-01 MO Center= -5.5D-03, -2.3D-01, -2.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.537459 1 O py 18 -0.285367 3 H s - 16 0.279524 2 H s 5 -0.234847 1 O pz - 6 -0.150660 1 O s 19 -0.126913 3 H s - 17 0.125684 2 H s 3 0.105136 1 O px - 8 0.096575 1 O py 2 -0.085425 1 O s + 4 0.537462 1 O py 18 -0.285365 3 H s + 16 0.279521 2 H s 5 -0.234853 1 O pz + 6 -0.150663 1 O s 19 -0.126907 3 H s + 17 0.125681 2 H s 3 0.105139 1 O px + 8 0.096570 1 O py 2 -0.085431 1 O s - Vector 4 Occ=2.000000D+00 E=-3.197062D-01 + Vector 4 Occ=2.000000D+00 E=-3.197236D-01 MO Center= -5.1D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.536789 1 O pz 9 0.342701 1 O pz - 6 0.318247 1 O s 4 0.275836 1 O py - 8 0.173966 1 O py 2 0.159302 1 O s - 3 -0.152646 1 O px 18 -0.106297 3 H s - 7 -0.097578 1 O px 16 -0.093620 2 H s + 5 0.536795 1 O pz 9 0.342693 1 O pz + 6 0.318242 1 O s 4 0.275848 1 O py + 8 0.173968 1 O py 2 0.159303 1 O s + 3 -0.152646 1 O px 18 -0.106296 3 H s + 7 -0.097575 1 O px 16 -0.093620 2 H s - Vector 5 Occ=2.000000D+00 E=-2.785293D-01 + Vector 5 Occ=2.000000D+00 E=-2.785483D-01 MO Center= 6.7D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.634707 1 O px 7 0.458891 1 O px - 5 0.199498 1 O pz 9 0.144236 1 O pz - 12 -0.059068 1 O dxz 4 -0.036987 1 O py + 3 0.634716 1 O px 7 0.458881 1 O px + 5 0.199500 1 O pz 9 0.144233 1 O pz + 12 -0.059067 1 O dxz 4 -0.036989 1 O py 8 -0.026742 1 O py - Vector 6 Occ=0.000000D+00 E= 1.219552D-01 + Vector 6 Occ=0.000000D+00 E= 1.219519D-01 MO Center= 6.9D-02, -6.0D-01, -3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.952481 1 O s 19 -1.420207 3 H s - 17 -1.084134 2 H s 8 -0.264896 1 O py - 4 -0.141128 1 O py 1 -0.115859 1 O s - 9 -0.110733 1 O pz 2 0.098514 1 O s + 6 1.952473 1 O s 19 -1.420205 3 H s + 17 -1.084133 2 H s 8 -0.264892 1 O py + 4 -0.141129 1 O py 1 -0.115859 1 O s + 9 -0.110726 1 O pz 2 0.098519 1 O s 10 -0.087009 1 O dxx 15 -0.077528 1 O dzz - Vector 7 Occ=0.000000D+00 E= 2.087811D-01 + Vector 7 Occ=0.000000D+00 E= 2.087767D-01 MO Center= 1.6D-01, 1.2D-02, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.624611 2 H s 19 -1.796428 3 H s - 6 -0.847433 1 O s 8 -0.717168 1 O py - 4 -0.270913 1 O py 9 0.255164 1 O pz - 7 -0.121995 1 O px 5 0.094498 1 O pz - 18 -0.058675 3 H s 13 0.057218 1 O dyy + 17 2.624593 2 H s 19 -1.796412 3 H s + 6 -0.847425 1 O s 8 -0.717156 1 O py + 4 -0.270912 1 O py 9 0.255168 1 O pz + 7 -0.121996 1 O px 5 0.094501 1 O pz + 18 -0.058679 3 H s 13 0.057217 1 O dyy - Vector 8 Occ=0.000000D+00 E= 7.596118D-01 + Vector 8 Occ=0.000000D+00 E= 7.596006D-01 MO Center= -7.2D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.306086 1 O pz 17 1.035105 2 H s - 6 -0.776472 1 O s 5 -0.693797 1 O pz - 16 0.490315 2 H s 7 -0.417645 1 O px - 4 -0.262690 1 O py 19 -0.258907 3 H s - 2 -0.228437 1 O s 3 0.202763 1 O px + 9 1.306076 1 O pz 17 1.035067 2 H s + 6 -0.776450 1 O s 5 -0.693796 1 O pz + 16 0.490297 2 H s 7 -0.417637 1 O px + 4 -0.262704 1 O py 19 -0.258887 3 H s + 2 -0.228434 1 O s 3 0.202760 1 O px - Vector 9 Occ=0.000000D+00 E= 8.085487D-01 + Vector 9 Occ=0.000000D+00 E= 8.085337D-01 MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.000361 1 O px 3 -0.898587 1 O px - 9 0.314429 1 O pz 5 -0.282439 1 O pz - 8 -0.058296 1 O py 4 0.052365 1 O py - 11 -0.037550 1 O dxy + 7 1.000366 1 O px 3 -0.898580 1 O px + 9 0.314429 1 O pz 5 -0.282436 1 O pz + 8 -0.058298 1 O py 4 0.052366 1 O py + 11 -0.037551 1 O dxy - Vector 10 Occ=0.000000D+00 E= 9.324065D-01 + Vector 10 Occ=0.000000D+00 E= 9.324024D-01 MO Center= -2.0D-02, 6.5D-02, 7.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.104854 1 O py 17 -1.592466 2 H s - 19 1.385920 3 H s 18 0.893654 3 H s - 9 -0.467301 1 O pz 4 -0.365912 1 O py - 16 -0.362844 2 H s 7 0.269540 1 O px - 13 0.162463 1 O dyy 15 -0.091343 1 O dzz + 8 2.104862 1 O py 17 -1.592490 2 H s + 19 1.385948 3 H s 18 0.893643 3 H s + 9 -0.467348 1 O pz 4 -0.365914 1 O py + 16 -0.362842 2 H s 7 0.269559 1 O px + 13 0.162474 1 O dyy 15 -0.091341 1 O dzz - Vector 11 Occ=0.000000D+00 E= 1.094600D+00 + Vector 11 Occ=0.000000D+00 E= 1.094583D+00 MO Center= 2.8D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.227535 1 O s 17 -1.984559 2 H s - 19 1.068099 3 H s 8 0.983877 1 O py - 18 -0.778601 3 H s 4 -0.646489 1 O py - 9 -0.587126 1 O pz 16 -0.510159 2 H s - 13 -0.450324 1 O dyy 7 0.241878 1 O px + 6 2.227524 1 O s 17 -1.984559 2 H s + 19 1.068106 3 H s 8 0.983877 1 O py + 18 -0.778601 3 H s 4 -0.646480 1 O py + 9 -0.587134 1 O pz 16 -0.510166 2 H s + 13 -0.450315 1 O dyy 7 0.241882 1 O px - Vector 12 Occ=0.000000D+00 E= 1.242722D+00 + Vector 12 Occ=0.000000D+00 E= 1.242714D+00 MO Center= 2.1D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.639515 1 O s 2 -1.549814 1 O s - 17 -1.352397 2 H s 19 -1.296702 3 H s - 15 -0.518707 1 O dzz 4 0.447011 1 O py - 16 -0.410439 2 H s 9 -0.403079 1 O pz - 10 -0.388059 1 O dxx 8 -0.345557 1 O py + 6 4.639495 1 O s 2 -1.549805 1 O s + 17 -1.352402 2 H s 19 -1.296694 3 H s + 15 -0.518710 1 O dzz 4 0.447006 1 O py + 16 -0.410445 2 H s 9 -0.403070 1 O pz + 10 -0.388056 1 O dxx 8 -0.345541 1 O py - Vector 13 Occ=0.000000D+00 E= 1.529741D+00 + Vector 13 Occ=0.000000D+00 E= 1.529728D+00 MO Center= 6.8D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.421638 1 O s 17 -1.600098 2 H s - 14 -1.294156 1 O dyz 2 -0.991992 1 O s - 9 -0.476655 1 O pz 11 0.435491 1 O dxy - 8 0.430111 1 O py 10 -0.337511 1 O dxx - 12 -0.332050 1 O dxz 4 -0.273173 1 O py + 6 2.421675 1 O s 17 -1.600112 2 H s + 14 -1.294143 1 O dyz 2 -0.992006 1 O s + 9 -0.476660 1 O pz 11 0.435483 1 O dxy + 8 0.430105 1 O py 10 -0.337509 1 O dxx + 12 -0.332063 1 O dxz 4 -0.273169 1 O py - Vector 14 Occ=0.000000D+00 E= 1.594015D+00 + Vector 14 Occ=0.000000D+00 E= 1.594001D+00 MO Center= 8.9D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.496269 1 O dxy 12 -0.510349 1 O dxz - 14 0.510144 1 O dyz 10 0.275788 1 O dxx - 15 -0.187657 1 O dzz 13 -0.088131 1 O dyy + 11 1.496260 1 O dxy 12 -0.510366 1 O dxz + 14 0.510141 1 O dyz 10 0.275795 1 O dxx + 15 -0.187662 1 O dzz 13 -0.088134 1 O dyy 3 -0.027534 1 O px 7 0.026330 1 O px - Vector 15 Occ=0.000000D+00 E= 1.676823D+00 + Vector 15 Occ=0.000000D+00 E= 1.676813D+00 MO Center= -5.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.865320 1 O dxz 14 -0.668654 1 O dyz - 15 -0.661510 1 O dzz 10 0.644758 1 O dxx - 17 0.203190 2 H s 6 -0.201931 1 O s - 2 0.183232 1 O s 11 0.128959 1 O dxy - 16 -0.116100 2 H s 18 -0.113294 3 H s + 12 0.865310 1 O dxz 14 -0.668681 1 O dyz + 15 -0.661503 1 O dzz 10 0.644763 1 O dxx + 17 0.203176 2 H s 6 -0.201916 1 O s + 2 0.183222 1 O s 11 0.128961 1 O dxy + 16 -0.116096 2 H s 18 -0.113291 3 H s - Vector 16 Occ=0.000000D+00 E= 1.690556D+00 + Vector 16 Occ=0.000000D+00 E= 1.690545D+00 MO Center= -5.9D-03, 9.1D-03, 2.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.323028 1 O dxz 11 0.675842 1 O dxy - 15 0.457273 1 O dzz 10 -0.419313 1 O dxx - 14 0.119967 1 O dyz 13 -0.037961 1 O dyy - 3 0.033250 1 O px + 12 1.323024 1 O dxz 11 0.675862 1 O dxy + 15 0.457269 1 O dzz 10 -0.419306 1 O dxx + 14 0.119970 1 O dyz 13 -0.037963 1 O dyy + 3 0.033248 1 O px - Vector 17 Occ=0.000000D+00 E= 2.796920D+00 + Vector 17 Occ=0.000000D+00 E= 2.796910D+00 MO Center= -3.1D-03, -9.5D-02, -7.7D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.277551 3 H s 6 -1.807298 1 O s - 13 -1.382459 1 O dyy 8 1.339494 1 O py - 10 0.792464 1 O dxx 15 0.690118 1 O dzz - 19 0.576398 3 H s 4 0.367533 1 O py - 16 0.222856 2 H s 11 -0.198817 1 O dxy + 18 2.277558 3 H s 6 -1.807294 1 O s + 13 -1.382460 1 O dyy 8 1.339509 1 O py + 10 0.792462 1 O dxx 15 0.690131 1 O dzz + 19 0.576408 3 H s 4 0.367538 1 O py + 16 0.222836 2 H s 11 -0.198846 1 O dxy - Vector 18 Occ=0.000000D+00 E= 3.742441D+00 + Vector 18 Occ=0.000000D+00 E= 3.742426D+00 MO Center= 3.1D-02, 9.1D-02, -8.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.922336 1 O s 13 -1.921499 1 O dyy - 17 -1.902604 2 H s 10 -1.756609 1 O dxx - 15 -1.538886 1 O dzz 16 -0.676180 2 H s - 9 -0.661127 1 O pz 1 -0.508369 1 O s - 18 0.505195 3 H s 19 -0.497079 3 H s + 6 5.922355 1 O s 13 -1.921503 1 O dyy + 17 -1.902618 2 H s 10 -1.756610 1 O dxx + 15 -1.538881 1 O dzz 16 -0.676197 2 H s + 9 -0.661133 1 O pz 1 -0.508368 1 O s + 18 0.505201 3 H s 19 -0.497076 3 H s - Vector 19 Occ=0.000000D+00 E= 4.898792D+00 + Vector 19 Occ=0.000000D+00 E= 4.898779D+00 MO Center= -2.1D-02, -5.0D-02, 5.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.757705 2 H s 2 -1.897258 1 O s - 14 1.889463 1 O dyz 5 1.342173 1 O pz - 8 -1.265333 1 O py 15 -1.194153 1 O dzz - 9 1.184319 1 O pz 17 0.991244 2 H s - 4 -0.916914 1 O py 12 0.899414 1 O dxz + 16 4.757711 2 H s 2 -1.897266 1 O s + 14 1.889460 1 O dyz 5 1.342173 1 O pz + 8 -1.265324 1 O py 15 -1.194159 1 O dzz + 9 1.184328 1 O pz 17 0.991240 2 H s + 4 -0.916907 1 O py 12 0.899415 1 O dxz center of mass -------------- - x = 0.01038015 y = -0.04794197 z = -0.04191323 + x = 0.01037955 y = -0.04794199 z = -0.04191180 moments of inertia (a.u.) ------------------ - 2.482905552065 -0.198850419547 0.145586187032 - -0.198850419547 0.474255873694 0.249605005130 - 0.145586187032 0.249605005130 2.123345539735 + 2.482904086692 -0.198864669667 0.145587281842 + -0.198864669667 0.474254865908 0.249638657664 + 0.145587281842 0.249638657664 2.123347773715 Multipole analysis of the density --------------------------------- @@ -9391,22 +9444,22 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.116921 -0.034290 -0.034290 0.185501 - 1 0 1 0 -0.381477 0.237640 0.237640 -0.856758 - 1 0 0 1 -0.442713 0.153153 0.153153 -0.749020 + 1 1 0 0 0.116915 -0.034287 -0.034287 0.185490 + 1 0 1 0 -0.381492 0.237633 0.237633 -0.856758 + 1 0 0 1 -0.442702 0.153146 0.153146 -0.748994 - 2 2 0 0 -4.629418 -2.344123 -2.344123 0.058828 - 2 1 1 0 0.166231 -0.011091 -0.011091 0.188413 - 2 1 0 1 -0.171484 -0.009627 -0.009627 -0.152231 - 2 0 2 0 -3.256802 -2.673917 -2.673917 2.091031 - 2 0 1 1 -0.262590 -0.025416 -0.025416 -0.211758 - 2 0 0 2 -4.196109 -2.320587 -2.320587 0.445065 + 2 2 0 0 -4.629336 -2.344083 -2.344083 0.058829 + 2 1 1 0 0.166238 -0.011095 -0.011095 0.188428 + 2 1 0 1 -0.171482 -0.009625 -0.009625 -0.152231 + 2 0 2 0 -3.256712 -2.673872 -2.673872 2.091032 + 2 0 1 1 -0.262605 -0.025406 -0.025406 -0.211792 + 2 0 0 2 -4.196037 -2.320549 -2.320549 0.445060 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606273736531782 1.8378392180410274E-002 + spring length and energy : 1.3606264734124029 1.8377846392123847E-002 Line search: - step= 1.00 grad=-4.6D-08 hess= 2.7D-08 energy= -74.589522 mode=accept + step= 1.00 grad=-4.9D-08 hess= 2.7D-08 energy= -74.589522 mode=accept new step= 1.00 predicted energy= -74.589522 -------- @@ -9423,7 +9476,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05151140 -1.35682228 -0.08767401 + 3 H 1.0000 -0.05152219 -1.35682261 -0.08764849 Atomic Mass ----------- @@ -9432,13 +9485,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657656047 + Effective nuclear repulsion energy (a.u.) 15.6657670717 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1855007695 -0.8567576278 -0.7490196597 + 0.1854899827 -0.8567579645 -0.7489941366 NWChem DFT Module @@ -9458,7 +9511,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -74.607899962930 + Total DFT energy = -74.607899422312 General Information @@ -9472,10 +9525,10 @@ task dft optimize Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -9509,16 +9562,16 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 @@ -9538,24 +9591,506 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.051511 -1.356822 -0.087674 0.022953 0.604570 0.039065 + 3 H -0.051522 -1.356823 -0.087648 0.022957 0.604566 0.039054 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.01 | ---------------------------------------- adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606273736531782 1.8378392180410274E-002 - spring forces : 2.2952653941764520E-002 0.60457824685233763 3.9066132623911280E-002 - spring deriv : -0.60627373653177941 + spring length and energy : 1.3606264734124029 1.8377846392123847E-002 + spring forces : 2.2957134669581058E-002 0.60456981963498724 3.9054205877967811E-002 + spring deriv : -0.60626473412402682 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -74.58952157 -1.8D-08 0.00001 0.00000 0.00021 0.00059 6.5 +@ 13 -74.58952158 -2.1D-08 0.00000 0.00000 0.00021 0.00061 5.6 + ok ok + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 26 + Stack Space remaining (MW): 26.21 26214164 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6078992232 -9.03D+01 5.61D-07 1.33D-10 5.7 + d= 0,ls=0.0,diis 2 -74.6078992232 1.73D-12 2.95D-07 1.65D-10 5.7 + + + Total DFT energy = -74.607899223206 + One electron energy = -132.257823173972 + Coulomb energy = 51.295506812078 + Exchange-Corr. energy = -9.311350839847 + Nuclear repulsion energy = 15.665767978535 + + Numeric. integr. density = 9.999998022614 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.858801D+01 + MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989431 1 O s 6 0.036151 1 O s + 2 0.032018 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.104552D+00 + MO Center= 6.8D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.429142 1 O s 16 0.340300 2 H s + 1 -0.235153 1 O s 5 -0.211380 1 O pz + 6 0.187592 1 O s 18 0.159265 3 H s + 17 0.096826 2 H s 3 0.068440 1 O px + 8 -0.053537 1 O py 19 -0.041133 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.757615D-01 + MO Center= -5.5D-03, -2.3D-01, -2.5D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.537461 1 O py 18 -0.285365 3 H s + 16 0.279522 2 H s 5 -0.234854 1 O pz + 6 -0.150663 1 O s 19 -0.126907 3 H s + 17 0.125682 2 H s 3 0.105139 1 O px + 8 0.096569 1 O py 2 -0.085430 1 O s + + Vector 4 Occ=2.000000D+00 E=-3.197222D-01 + MO Center= -5.1D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.536794 1 O pz 9 0.342693 1 O pz + 6 0.318241 1 O s 4 0.275849 1 O py + 8 0.173969 1 O py 2 0.159302 1 O s + 3 -0.152646 1 O px 18 -0.106296 3 H s + 7 -0.097575 1 O px 16 -0.093620 2 H s + + Vector 5 Occ=2.000000D+00 E=-2.785470D-01 + MO Center= 6.7D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634716 1 O px 7 0.458882 1 O px + 5 0.199500 1 O pz 9 0.144233 1 O pz + 12 -0.059067 1 O dxz 4 -0.036989 1 O py + 8 -0.026742 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.219523D-01 + MO Center= 6.9D-02, -6.0D-01, -3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.952474 1 O s 19 -1.420209 3 H s + 17 -1.084130 2 H s 8 -0.264893 1 O py + 4 -0.141129 1 O py 1 -0.115859 1 O s + 9 -0.110725 1 O pz 2 0.098518 1 O s + 10 -0.087009 1 O dxx 15 -0.077528 1 O dzz + + Vector 7 Occ=0.000000D+00 E= 2.087769D-01 + MO Center= 1.6D-01, 1.2D-02, -4.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.624594 2 H s 19 -1.796409 3 H s + 6 -0.847428 1 O s 8 -0.717155 1 O py + 4 -0.270912 1 O py 9 0.255170 1 O pz + 7 -0.121997 1 O px 5 0.094502 1 O pz + 18 -0.058679 3 H s 13 0.057217 1 O dyy + + Vector 8 Occ=0.000000D+00 E= 7.596017D-01 + MO Center= -7.2D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.306075 1 O pz 17 1.035065 2 H s + 6 -0.776449 1 O s 5 -0.693796 1 O pz + 16 0.490296 2 H s 7 -0.417636 1 O px + 4 -0.262706 1 O py 19 -0.258888 3 H s + 2 -0.228434 1 O s 3 0.202760 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085347D-01 + MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.000365 1 O px 3 -0.898581 1 O px + 9 0.314428 1 O pz 5 -0.282436 1 O pz + 8 -0.058298 1 O py 4 0.052367 1 O py + 11 -0.037551 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 9.324036D-01 + MO Center= -2.0D-02, 6.5D-02, 7.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.104862 1 O py 17 -1.592488 2 H s + 19 1.385951 3 H s 18 0.893643 3 H s + 9 -0.467355 1 O pz 4 -0.365914 1 O py + 16 -0.362840 2 H s 7 0.269561 1 O px + 13 0.162475 1 O dyy 15 -0.091340 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 1.094582D+00 + MO Center= 2.8D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.227539 1 O s 17 -1.984563 2 H s + 19 1.068101 3 H s 8 0.983878 1 O py + 18 -0.778599 3 H s 4 -0.646479 1 O py + 9 -0.587136 1 O pz 16 -0.510170 2 H s + 13 -0.450314 1 O dyy 7 0.241882 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.242715D+00 + MO Center= 2.1D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.639487 1 O s 2 -1.549805 1 O s + 17 -1.352398 2 H s 19 -1.296696 3 H s + 15 -0.518712 1 O dzz 4 0.447008 1 O py + 16 -0.410443 2 H s 9 -0.403067 1 O pz + 10 -0.388057 1 O dxx 8 -0.345541 1 O py + + Vector 13 Occ=0.000000D+00 E= 1.529729D+00 + MO Center= 6.8D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.421678 1 O s 17 -1.600113 2 H s + 14 -1.294142 1 O dyz 2 -0.992006 1 O s + 9 -0.476661 1 O pz 11 0.435482 1 O dxy + 8 0.430105 1 O py 10 -0.337508 1 O dxx + 12 -0.332065 1 O dxz 4 -0.273169 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.594001D+00 + MO Center= 8.9D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.496258 1 O dxy 12 -0.510369 1 O dxz + 14 0.510141 1 O dyz 10 0.275797 1 O dxx + 15 -0.187663 1 O dzz 13 -0.088134 1 O dyy + 3 -0.027534 1 O px 7 0.026330 1 O px + + Vector 15 Occ=0.000000D+00 E= 1.676814D+00 + MO Center= -5.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.865309 1 O dxz 14 -0.668685 1 O dyz + 15 -0.661501 1 O dzz 10 0.644764 1 O dxx + 17 0.203174 2 H s 6 -0.201914 1 O s + 2 0.183221 1 O s 11 0.128962 1 O dxy + 16 -0.116095 2 H s 18 -0.113290 3 H s + + Vector 16 Occ=0.000000D+00 E= 1.690546D+00 + MO Center= -5.9D-03, 9.1D-03, 2.0D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.323023 1 O dxz 11 0.675866 1 O dxy + 15 0.457269 1 O dzz 10 -0.419305 1 O dxx + 14 0.119971 1 O dyz 13 -0.037963 1 O dyy + 3 0.033248 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.796912D+00 + MO Center= -3.1D-03, -9.5D-02, -7.7D-03, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.277560 3 H s 6 -1.807291 1 O s + 13 -1.382461 1 O dyy 8 1.339512 1 O py + 10 0.792462 1 O dxx 15 0.690133 1 O dzz + 19 0.576409 3 H s 4 0.367540 1 O py + 16 0.222832 2 H s 11 -0.198852 1 O dxy + + Vector 18 Occ=0.000000D+00 E= 3.742428D+00 + MO Center= 3.1D-02, 9.1D-02, -8.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.922356 1 O s 13 -1.921504 1 O dyy + 17 -1.902619 2 H s 10 -1.756610 1 O dxx + 15 -1.538880 1 O dzz 16 -0.676199 2 H s + 9 -0.661134 1 O pz 1 -0.508368 1 O s + 18 0.505202 3 H s 19 -0.497076 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.898781D+00 + MO Center= -2.1D-02, -5.0D-02, 5.8D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.757713 2 H s 2 -1.897268 1 O s + 14 1.889459 1 O dyz 5 1.342173 1 O pz + 8 -1.265322 1 O py 15 -1.194160 1 O dzz + 9 1.184330 1 O pz 17 0.991239 2 H s + 4 -0.916905 1 O py 12 0.899415 1 O dxz + + + center of mass + -------------- + x = 0.01037943 y = -0.04794199 z = -0.04191147 + + moments of inertia (a.u.) + ------------------ + 2.482903472714 -0.198867336731 0.145587553521 + -0.198867336731 0.474254579125 0.249646375130 + 0.145587553521 0.249646375130 2.123347951403 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.116914 -0.034287 -0.034287 0.185488 + 1 0 1 0 -0.381491 0.237634 0.237634 -0.856758 + 1 0 0 1 -0.442700 0.153144 0.153144 -0.748988 + + 2 2 0 0 -4.629341 -2.344085 -2.344085 0.058830 + 2 1 1 0 0.166240 -0.011095 -0.011095 0.188431 + 2 1 0 1 -0.171482 -0.009625 -0.009625 -0.152231 + 2 0 2 0 -3.256719 -2.673875 -2.673875 2.091032 + 2 0 1 1 -0.262610 -0.025405 -0.025405 -0.211800 + 2 0 0 2 -4.196043 -2.320551 -2.320551 0.445059 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606261449726733 1.8377647271237845E-002 + Line search: + step= 1.00 grad=-3.8D-12 hess=-1.1D-11 energy= -74.589522 mode=accept + new step= 1.00 predicted energy= -74.589522 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.05152421 -1.35682259 -0.08764264 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657679785 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1854879595 -0.8567579361 -0.7489882871 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + + The DFT is already converged + + Total DFT energy = -74.607899223206 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.051524 -1.356823 -0.087643 0.022958 0.604567 0.039052 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.03 | + ---------------------------------------- + | WALL | 0.00 | 0.03 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606261449726733 1.8377647271237845E-002 + spring forces : 2.2957917324690366E-002 0.60456667773001294 3.9051397354821576E-002 + spring deriv : -0.60626144972673046 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -74.58952158 -1.5D-11 0.00000 0.00000 0.00000 0.00001 5.9 ok ok ok ok @@ -9566,7 +10101,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -74.58952157 -1.8D-08 0.00001 0.00000 0.00021 0.00059 6.5 +@ 14 -74.58952158 -1.5D-11 0.00000 0.00000 0.00000 0.00001 5.9 ok ok ok ok @@ -9580,7 +10115,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05151140 -1.35682228 -0.08767401 + 3 H 1.0000 -0.05152421 -1.35682259 -0.08764264 Atomic Mass ----------- @@ -9589,13 +10124,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657656047 + Effective nuclear repulsion energy (a.u.) 15.6657679785 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1855007695 -0.8567576278 -0.7490196597 + 0.1854879595 -0.8567579361 -0.7489882871 ============================================================================== internuclear distances @@ -9637,10 +10172,10 @@ task dft optimize Total energy with constraints : -74.589522 Energy contribution from constraints : 0.018378 - Total energy without constraints : -74.607900 + Total energy without constraints : -74.607899 -------------------------------------- - Task times cpu: 6.4s wall: 6.5s + Task times cpu: 5.8s wall: 5.8s NWChem Input Module @@ -9660,6 +10195,9 @@ task dft optimize no bondings springs found no bondings springs found no dihedral springs found + + Deleted DRIVER restart files + NWChem Constraints Module ------------------------- General Information @@ -9678,10 +10216,10 @@ task dft optimize ---------------------------- - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 + 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 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 @@ -9702,7 +10240,7 @@ task dft optimize ------------------- - Using old Hessian from previous optimization + Using diagonal initial Hessian -------- Step 0 @@ -9718,7 +10256,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05151140 -1.35682228 -0.08767401 + 3 H 1.0000 -0.05152421 -1.35682259 -0.08764264 Atomic Mass ----------- @@ -9727,13 +10265,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657656047 + Effective nuclear repulsion energy (a.u.) 15.6657679785 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1855007695 -0.8567576278 -0.7490196597 + 0.1854879595 -0.8567579361 -0.7489882871 NWChem DFT Module @@ -9742,17 +10280,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 6.6 - Time prior to 1st pass: 6.6 + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 - Total DFT energy = -74.607899965853 - One electron energy = -132.258173317735 - Coulomb energy = 51.295908755088 - Exchange-Corr. energy = -9.311401007939 - Nuclear repulsion energy = 15.665765604733 + Total DFT energy = -74.607899223219 + One electron energy = -132.257846895694 + Coulomb energy = 51.295533908411 + Exchange-Corr. energy = -9.311354214471 + Nuclear repulsion energy = 15.665767978535 - Numeric. integr. density = 9.999998016434 + Numeric. integr. density = 9.999998022616 Total iterative time = 0.1s @@ -9764,14 +10302,14 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 -1.276365 -2.692951 3.561500 - 3 H -0.051511 -1.356822 -0.087674 0.022953 0.604564 0.039063 + 2 H 0.237012 0.500065 -0.661346 -1.276365 -2.692947 3.561501 + 3 H -0.051524 -1.356823 -0.087643 0.022958 0.604567 0.039052 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606273736531782 1.8378392180410274E-002 - spring forces : 2.2952653941764520E-002 0.60457824685233763 3.9066132623911280E-002 - spring deriv : -0.60627373653177941 + spring length and energy : 1.3606261449726733 1.8377647271237845E-002 + spring forces : 2.2957917324690366E-002 0.60456667773001294 3.9051397354821576E-002 + spring deriv : -0.60626144972673046 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 spring length and energy : 0.86233258762594323 3.5084334687672438 @@ -9780,12 +10318,16 @@ task dft optimize @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -71.08108810 0.0D+00 9.98579 4.34018 0.00000 0.00000 6.8 +@ 0 -71.08108811 0.0D+00 9.98579 4.34018 0.00000 0.00000 6.2 - Restricting large step in mode 6 eval= 1.0D+00 step= 3.6D+00 new= 3.0D-01 - Restricting large step in mode 7 eval= 1.0D+00 step= 7.6D+00 new= 3.0D-01 - Restricting large step in mode 8 eval= 1.0D+00 step=-1.0D+01 new=-3.0D-01 + Restricting large step in mode 1 eval= 3.6D-02 step=-2.0D+01 new=-3.0D-01 + Restricting large step in mode 2 eval= 1.2D-01 step=-2.7D+00 new=-3.0D-01 + Restricting large step in mode 3 eval= 1.9D-01 step=-9.4D-01 new=-3.0D-01 + Restricting large step in mode 4 eval= 2.0D-01 step=-2.7D+00 new=-3.0D-01 + Restricting large step in mode 5 eval= 6.9D-01 step= 5.3D+00 new= 3.0D-01 + Restricting large step in mode 9 eval= 1.1D+00 step=-1.1D+01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.52 NWChem DFT Module ----------------- @@ -9793,30 +10335,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 6.8 - Time prior to 1st pass: 6.8 + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 - Total DFT energy = -75.622364530135 - One electron energy = -127.952876456437 - Coulomb energy = 49.207497885443 - Exchange-Corr. energy = -9.050705616700 - Nuclear repulsion energy = 12.173719657558 + Total DFT energy = -75.278697016513 + One electron energy = -130.428283689401 + Coulomb energy = 50.396027675439 + Exchange-Corr. energy = -9.198388350568 + Nuclear repulsion energy = 13.951947348017 - Numeric. integr. density = 9.999999940946 + Numeric. integr. density = 9.999999297541 Total iterative time = 0.3s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606262021055282 1.8377681908701600E-002 + spring length and energy : 1.2965392760147354 5.9883052510937773E-005 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.3611285661838324 0.57416924328312779 + spring length and energy : 1.1019008378208957 1.7886130389967354 Line search: - step= 1.00 grad=-6.3D+00 hess= 2.4D+00 energy= -75.029818 mode=downhill - new step= 1.33 predicted energy= -75.285791 + step= 0.52 grad=-5.4D+00 hess= 1.5D+00 energy= -73.490024 mode=downhill + new step= 1.82 predicted energy= -75.952189 -------- Step 1 @@ -9831,8 +10373,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.63527813 0.89833061 -1.05961161 - 3 H 1.0000 -0.05152669 -1.35682270 -0.08763440 + 2 H 1.0000 -0.05867678 0.55780208 -1.69926340 + 3 H 1.0000 -0.21695626 -1.02377530 -0.77596959 Atomic Mass ----------- @@ -9841,13 +10383,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.5090219317 + Effective nuclear repulsion energy (a.u.) 11.1552692642 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5837514400 -0.4584920898 -1.1472460051 + -0.2756330335 -0.4659732131 -2.4752329918 NWChem DFT Module @@ -9856,17 +10398,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 - Total DFT energy = -75.694618435479 - One electron energy = -126.922798243424 - Coulomb energy = 48.709922570344 - Exchange-Corr. energy = -8.990764694121 - Nuclear repulsion energy = 11.509021931722 + Total DFT energy = -75.640670987602 + One electron energy = -126.072894106778 + Coulomb energy = 48.216548563002 + Exchange-Corr. energy = -8.939594708012 + Nuclear repulsion energy = 11.155269264186 - Numeric. integr. density = 9.999999377770 + Numeric. integr. density = 10.000001002050 Total iterative time = 0.3s @@ -9878,28 +10420,31 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.635278 0.898331 -1.059612 -0.118252 -0.150464 0.199502 - 3 H -0.051527 -1.356823 -0.087634 0.016093 0.630316 0.055294 + 2 H -0.058677 0.557802 -1.699263 -0.012767 -0.106777 0.037366 + 3 H -0.216956 -1.023775 -0.775970 0.143674 0.739671 0.403766 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606258185246098 1.8377449358894467E-002 - spring forces : 2.2958902726824302E-002 0.60456361677653592 3.9047525319069326E-002 - spring deriv : -0.60625818524609576 + spring length and energy : 1.3028103005570268 3.9488946104119512E-005 + spring forces : 4.6799775187467306E-003 2.2083923352614745E-002 1.6738490429613197E-002 + spring deriv : -2.8103005570265793E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.5275316482032792 0.14872666185738787 - spring forces : 0.71727071344303439 1.0142742335665176 -1.1963710711596680 - spring deriv : 1.7246835179672115 + spring length and energy : 1.7894362885999422 3.9994248592660389E-002 + spring forces : 2.9326738742132423E-002 -0.27879030008075073 0.84929434404618731 + spring deriv : -0.89436288599941793 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.52751432 -4.4D+00 1.39587 0.66701 0.22994 0.39827 7.4 +@ 1 -75.60063725 -4.5D+00 0.81193 0.39082 0.44474 1.03792 6.9 - Restricting large step in mode 1 eval= 6.4D-02 step=-3.1D-01 new=-3.0D-01 - Restricting large step in mode 3 eval= 8.5D-01 step= 4.9D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.97 + Restricting large step in mode 1 eval= 3.9D-02 step= 7.9D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 1.1D-01 step= 1.7D+00 new= 3.0D-01 + Restricting large step in mode 3 eval= 1.7D-01 step=-1.9D+00 new=-3.0D-01 + Restricting large step in mode 4 eval= 2.0D-01 step= 3.7D-01 new= 3.0D-01 + Restricting large step in mode 5 eval= 7.0D-01 step=-1.1D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.73 NWChem DFT Module ----------------- @@ -9907,30 +10452,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 7.4 - Time prior to 1st pass: 7.4 + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 - Total DFT energy = -75.747768637884 - One electron energy = -125.730140797715 - Coulomb energy = 48.116189495239 - Exchange-Corr. energy = -8.923015872965 - Nuclear repulsion energy = 10.789198537556 + Total DFT energy = -75.782885282535 + One electron energy = -124.619751000009 + Coulomb energy = 47.500812134666 + Exchange-Corr. energy = -8.852959383886 + Nuclear repulsion energy = 10.189012966695 - Numeric. integr. density = 10.000000420626 + Numeric. integr. density = 10.000000325047 Total iterative time = 0.3s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3939170481113234 4.4102059629722960E-002 + spring length and energy : 1.6340069174106668 0.55780310439087921 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7157582888427938 1.2416183362645348E-003 + spring length and energy : 1.6724611980567179 3.7919280623567027E-003 Line search: - step= 0.97 grad=-3.5D-01 hess= 1.7D-01 energy= -75.702425 mode=accept - new step= 0.97 predicted energy= -75.702425 + step= 0.73 grad=-5.2D-01 hess= 1.4D+00 energy= -75.221290 mode=bracket + new step= 0.18 predicted energy= -75.648475 -------- Step 2 @@ -9945,8 +10490,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93527813 0.98499335 -1.04826973 - 3 H 1.0000 0.07490743 -1.34710556 -0.35028594 + 2 H 1.0000 0.00459962 0.58334202 -1.65547352 + 3 H 1.0000 -0.19437919 -1.07377210 -0.85118993 Atomic Mass ----------- @@ -9955,13 +10500,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.7891985376 + Effective nuclear repulsion energy (a.u.) 10.8781003250 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.0101855564 -0.3621122018 -1.3985556642 + -0.1897795749 -0.4904300833 -2.5066634553 NWChem DFT Module @@ -9969,10 +10514,21 @@ task dft optimize + Caching 1-el integrals + Time after variat. SCF: 7.3 + Time prior to 1st pass: 7.3 - The DFT is already converged - Total DFT energy = -75.747768637884 + Total DFT energy = -75.697163423996 + One electron energy = -125.683240352880 + Coulomb energy = 48.023562342461 + Exchange-Corr. energy = -8.915585738614 + Nuclear repulsion energy = 10.878100325037 + + Numeric. integr. density = 9.999999782940 + + Total iterative time = 0.2s + @@ -9981,26 +10537,29 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.935278 0.984993 -1.048270 -0.039364 -0.038656 0.044642 - 3 H 0.074907 -1.347106 -0.350286 -0.031714 0.535341 0.141768 + 2 H 0.004600 0.583342 -1.655474 -0.013979 -0.115374 0.053372 + 3 H -0.194379 -1.073772 -0.851190 0.091102 0.542479 0.281148 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3939170481113234 4.4102059629722960E-002 - spring forces : -5.0469894565785087E-002 0.90763060420668873 0.23600989098844743 - spring deriv : -0.93917048111323176 + spring length and energy : 1.3839415072322383 3.5230883182099354E-002 + spring forces : 0.11789864211717886 0.65128510229278791 0.51628024304672482 + spring deriv : -0.83941507232238033 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7157582888427938 1.2416183362645348E-003 - spring forces : -8.5900111751395780E-002 -9.0466179740324976E-002 9.6277764045389139E-002 - spring deriv : -0.15758288842793400 + spring length and energy : 1.7552497416014756 1.5262669735148910E-002 + spring forces : -1.4478151686219925E-003 -0.18361772116559807 0.52109100069773640 + spring deriv : -0.55249741601475222 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.70242496 -1.7D-01 0.37229 0.13138 0.14248 0.30000 7.8 +@ 2 -75.64666987 -4.6D-02 0.46772 0.17994 0.04115 0.07522 7.6 - Restricting large step in mode 1 eval= 7.2D-02 step= 1.0D+00 new= 3.0D-01 + Restricting large step in mode 1 eval= 4.2D-02 step= 5.0D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 1.0D-01 step= 1.9D+00 new= 3.0D-01 + Restricting large step in mode 4 eval= 3.1D-01 step= 4.4D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.99 NWChem DFT Module ----------------- @@ -10008,30 +10567,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 7.8 - Time prior to 1st pass: 7.8 + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 - Total DFT energy = -75.708685708475 - One electron energy = -126.067939989987 - Coulomb energy = 48.298984730324 - Exchange-Corr. energy = -8.943046987250 - Nuclear repulsion energy = 11.003316538438 + Total DFT energy = -75.676949944490 + One electron energy = -126.848014243432 + Coulomb energy = 48.639549335151 + Exchange-Corr. energy = -8.986582086390 + Nuclear repulsion energy = 11.518097050180 - Numeric. integr. density = 9.999999483782 + Numeric. integr. density = 9.999999557689 - Total iterative time = 0.3s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3365104972942321 6.6650820633605513E-003 + spring length and energy : 1.3168339010377017 1.4169011207356276E-003 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7215502853117155 2.3220739850816179E-003 + spring length and energy : 1.6041060523093880 4.5978246018449569E-002 Line search: - step= 1.00 grad=-3.3D-02 hess= 3.6D-02 energy= -75.699699 mode=bracket - new step= 0.46 predicted energy= -75.710133 + step= 0.99 grad=-1.8D-01 hess= 2.0D-01 energy= -75.629555 mode=bracket + new step= 0.45 predicted energy= -75.687958 -------- Step 3 @@ -10046,8 +10605,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93724659 0.98546009 -1.05045498 - 3 H 1.0000 0.03810524 -1.34171858 -0.21287450 + 2 H 1.0000 0.09604447 0.68980311 -1.52303850 + 3 H 1.0000 -0.24043287 -1.11266396 -0.71416220 Atomic Mass ----------- @@ -10056,13 +10615,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9219134204 + Effective nuclear repulsion energy (a.u.) 11.2290575425 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.9753518325 -0.3562584873 -1.2633294806 + -0.1443884018 -0.4228608495 -2.2372006993 NWChem DFT Module @@ -10071,19 +10630,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 8.1 - Time prior to 1st pass: 8.1 + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 - Total DFT energy = -75.726124800581 - One electron energy = -125.939012346193 - Coulomb energy = 48.226462146747 - Exchange-Corr. energy = -8.935488021550 - Nuclear repulsion energy = 10.921913420415 + Total DFT energy = -75.688370879452 + One electron energy = -126.321712265316 + Coulomb energy = 48.358440241048 + Exchange-Corr. energy = -8.954156397707 + Nuclear repulsion energy = 11.229057542523 - Numeric. integr. density = 10.000000027749 + Numeric. integr. density = 10.000000525956 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -10093,25 +10652,28 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.937247 0.985460 -1.050455 -0.038184 -0.029582 0.044097 - 3 H 0.038105 -1.341719 -0.212875 -0.025410 0.634783 0.109942 + 2 H 0.096044 0.689803 -1.523038 -0.019997 -0.113476 0.094925 + 3 H -0.240433 -1.112664 -0.714162 0.133310 0.628965 0.307225 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3590350665343305 1.7425695403563975E-002 - spring forces : -1.6552518726981963E-002 0.58282856427094576 9.2470464824940618E-002 - spring deriv : -0.59035066534330216 + spring length and energy : 1.3438216779418515 9.6016972881966447E-003 + spring forces : 7.8404539121568098E-002 0.36283684355451906 0.23288645080480924 + spring deriv : -0.43821677941851211 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7184348785861518 1.6992237424307262E-003 - spring forces : -0.10054513770160400 -0.10571734427519226 0.11268980988794189 - spring deriv : -0.18434878586151449 + spring length and energy : 1.6747235967296792 3.1944828114195247E-003 + spring forces : 1.4495877363794898E-002 0.10411115936998483 -0.22987038143806593 + spring deriv : 0.25276403270321213 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.70699988 -4.6D-03 0.07614 0.04406 0.04746 0.13741 8.5 +@ 3 -75.67557470 -2.9D-02 0.32480 0.16104 0.08141 0.13703 8.2 + Restricting large step in mode 2 eval= 1.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting large step in mode 3 eval= 2.0D-01 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.79 NWChem DFT Module ----------------- @@ -10119,30 +10681,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 8.5 - Time prior to 1st pass: 8.5 + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 - Total DFT energy = -75.726778782412 - One electron energy = -126.016640526860 - Coulomb energy = 48.260546434045 - Exchange-Corr. energy = -8.939759842096 - Nuclear repulsion energy = 10.969075152498 + Total DFT energy = -75.760186992184 + One electron energy = -125.628554480972 + Coulomb energy = 48.040826383715 + Exchange-Corr. energy = -8.915514848982 + Nuclear repulsion energy = 10.743055954055 - Numeric. integr. density = 10.000000108831 + Numeric. integr. density = 10.000000163207 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3613796888022485 1.8837330987304165E-002 + spring length and energy : 1.4322851575791777 8.7496814578739077E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.6999168932514552 3.4533658268750372E-008 + spring length and energy : 1.6919363904361315 3.2510899599258729E-004 Line search: - step= 1.00 grad=-2.9D-03 hess= 2.0D-03 energy= -75.707941 mode=downhill - new step= 0.74 predicted energy= -75.708081 + step= 0.79 grad=-5.5D-02 hess= 7.5D-02 energy= -75.672365 mode=bracket + new step= 0.37 predicted energy= -75.685690 -------- Step 4 @@ -10157,8 +10719,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.91277641 0.97532880 -1.05912702 - 3 H 1.0000 0.06135009 -1.33829294 -0.23760849 + 2 H 1.0000 0.05314030 0.68107091 -1.53706646 + 3 H 1.0000 -0.26595381 -1.21801620 -0.57448019 Atomic Mass ----------- @@ -10167,13 +10729,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9573222670 + Effective nuclear repulsion energy (a.u.) 11.0485289885 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.9741265011 -0.3629641363 -1.2967355137 + -0.2128135110 -0.5369452890 -2.1115466522 NWChem DFT Module @@ -10182,17 +10744,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 8.7 - Time prior to 1st pass: 8.7 + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.5 - Total DFT energy = -75.726554508494 - One electron energy = -125.997326907323 - Coulomb energy = 48.252157411122 - Exchange-Corr. energy = -8.938707279341 - Nuclear repulsion energy = 10.957322267048 + Total DFT energy = -75.719164671537 + One electron energy = -126.075798327630 + Coulomb energy = 48.248940582045 + Exchange-Corr. energy = -8.940835914483 + Nuclear repulsion energy = 11.048528988531 - Numeric. integr. density = 10.000000110054 + Numeric. integr. density = 10.000000022274 Total iterative time = 0.2s @@ -10204,25 +10766,26 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.912776 0.975329 -1.059127 -0.043267 -0.038271 0.051149 - 3 H 0.061350 -1.338293 -0.237608 -0.034255 0.628751 0.118623 + 2 H 0.053140 0.681071 -1.537066 -0.012603 -0.088850 0.090264 + 3 H -0.265954 -1.218016 -0.574480 0.122422 0.575191 0.209638 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606063438068452 1.8365644548167453E-002 - spring forces : -2.7327555106610307E-002 0.59612423845091289 0.10583944456847533 - spring deriv : -0.60606343806844931 + spring length and energy : 1.3727062271437360 2.6430977327382491E-002 + spring forces : 0.14086406847091870 0.64512974944151291 0.30427695796264426 + spring deriv : -0.72706227143735758 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7047513323302601 1.1287579456285562E-004 - spring forces : -2.5440097935358796E-002 -2.7183502901663936E-002 2.9519052801397508E-002 - spring deriv : -4.7513323302597055E-002 + spring length and energy : 1.6820388736074114 1.6130103064527777E-003 + spring forces : 5.6744211487973813E-003 7.2726028457214278E-002 -0.16413083762206931 + spring deriv : 0.17961126392588955 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.70807599 -1.1D-03 0.03263 0.01558 0.01468 0.02473 9.0 +@ 4 -75.69112068 -1.6D-02 0.25440 0.10819 0.06090 0.13968 8.7 + Restricting large step in mode 1 eval= 6.2D-02 step= 3.9D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -10230,30 +10793,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 9.0 - Time prior to 1st pass: 9.0 + Time after variat. SCF: 8.7 + Time prior to 1st pass: 8.7 - Total DFT energy = -75.729389955060 - One electron energy = -125.969459375290 - Coulomb energy = 48.235835761208 - Exchange-Corr. energy = -8.937060828562 - Nuclear repulsion energy = 10.941294487585 + Total DFT energy = -75.742747606315 + One electron energy = -125.609788834911 + Coulomb energy = 48.036971766801 + Exchange-Corr. energy = -8.915784490428 + Nuclear repulsion energy = 10.745853952222 - Numeric. integr. density = 10.000000062526 + Numeric. integr. density = 9.999999638888 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3644656968034490 2.0779130321770888E-002 + spring length and energy : 1.3862361322116270 3.7183352494105835E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7057061065079120 1.6279825739815500E-004 + spring length and energy : 1.7551429049991991 1.5203699858753274E-002 Line search: - step= 1.00 grad=-5.2D-04 hess= 1.4D-04 energy= -75.708448 mode=downhill - new step= 1.78 predicted energy= -75.708537 + step= 1.00 grad=-2.3D-02 hess= 2.4D-02 energy= -75.690361 mode=bracket + new step= 0.48 predicted energy= -75.696799 -------- Step 5 @@ -10268,8 +10831,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92024281 0.96472658 -1.06514457 - 3 H 1.0000 0.10337808 -1.33362362 -0.28750099 + 2 H 1.0000 -0.08172478 0.78926058 -1.51290484 + 3 H 1.0000 -0.26827303 -1.24430195 -0.52833073 Atomic Mass ----------- @@ -10278,13 +10841,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9258272274 + Effective nuclear repulsion energy (a.u.) 10.9286950522 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.0236208848 -0.3688970408 -1.3526455552 + -0.3499978105 -0.4550413607 -2.0412355783 NWChem DFT Module @@ -10293,17 +10856,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 9.3 - Time prior to 1st pass: 9.3 + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 - Total DFT energy = -75.731920127168 - One electron energy = -125.943070059967 - Coulomb energy = 48.220809522265 - Exchange-Corr. energy = -8.935486816836 - Nuclear repulsion energy = 10.925827227371 + Total DFT energy = -75.730858502261 + One electron energy = -125.897997148705 + Coulomb energy = 48.169896266807 + Exchange-Corr. energy = -8.931452672587 + Nuclear repulsion energy = 10.928695052224 - Numeric. integr. density = 9.999999957775 + Numeric. integr. density = 9.999999530625 Total iterative time = 0.2s @@ -10315,25 +10878,26 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.920243 0.964727 -1.065145 -0.042666 -0.041774 0.049728 - 3 H 0.103378 -1.333624 -0.287501 -0.048936 0.604984 0.133031 + 2 H -0.081725 0.789261 -1.512905 -0.001970 -0.069947 0.066490 + 3 H -0.268273 -1.244302 -0.528331 0.115206 0.561451 0.195520 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3681724333441141 2.3237403340288214E-002 - spring forces : -5.1510576005650163E-002 0.66450956887647472 0.14325418052165850 - spring deriv : -0.68172433344113825 + spring length and energy : 1.3781839924460584 3.0563683374026360E-002 + spring forces : 0.15219054237144392 0.70588901345768551 0.29972054813267057 + spring deriv : -0.78183992446058115 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7064809244034977 2.1001190561923712E-004 - spring forces : -3.4949257209699221E-002 -3.6638675208429068E-002 4.0452379557280364E-002 - spring deriv : -6.4809244034973457E-002 + spring length and energy : 1.7083595274537973 3.4940849625391762E-004 + spring forces : 3.9990440820549238E-003 -3.8620942591270961E-002 7.4031077020869321E-002 + spring deriv : -8.3595274537968667E-002 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.70847271 -4.0D-04 0.05953 0.02062 0.02232 0.04989 9.6 +@ 5 -75.69994541 -8.8D-03 0.14444 0.06161 0.06083 0.13487 9.2 + Restricting large step in mode 1 eval= 5.0D-02 step= 4.0D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -10341,30 +10905,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 9.6 - Time prior to 1st pass: 9.6 + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 - Total DFT energy = -75.730057464162 - One electron energy = -125.958699259599 - Coulomb energy = 48.228639115301 - Exchange-Corr. energy = -8.936446101200 - Nuclear repulsion energy = 10.936448781336 + Total DFT energy = -75.728570504145 + One electron energy = -125.696989304946 + Coulomb energy = 48.081453174193 + Exchange-Corr. energy = -8.921384446453 + Nuclear repulsion energy = 10.808350073061 - Numeric. integr. density = 9.999999888627 + Numeric. integr. density = 9.999998932216 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3650756046123300 2.1174171578301364E-002 + spring length and energy : 1.3611611994297101 1.8703461578403718E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7074935303909142 2.8076498859774568E-004 + spring length and energy : 1.7714251539092136 2.5507763054773983E-002 Line search: - step= 1.00 grad=-2.0D-04 hess= 6.7D-05 energy= -75.708603 mode=downhill - new step= 1.47 predicted energy= -75.708617 + step= 1.00 grad=-9.1D-03 hess= 2.5D-02 energy= -75.684359 mode=bracket + new step= 0.18 predicted energy= -75.700779 -------- Step 6 @@ -10379,8 +10943,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92355922 0.96228288 -1.06686405 - 3 H 1.0000 0.10494996 -1.33060367 -0.27928088 + 2 H 1.0000 -0.11416272 0.83162010 -1.49681398 + 3 H 1.0000 -0.26163482 -1.24070452 -0.53170519 Atomic Mass ----------- @@ -10389,13 +10953,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9413771220 + Effective nuclear repulsion energy (a.u.) 10.9165595631 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.0285091760 -0.3683207893 -1.3461449300 + -0.3757975428 -0.4090844167 -2.0285191696 NWChem DFT Module @@ -10404,17 +10968,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 9.8 - Time prior to 1st pass: 9.8 + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 - Total DFT energy = -75.729185978842 - One electron energy = -125.965773474684 - Coulomb energy = 48.232078275407 - Exchange-Corr. energy = -8.936867901613 - Nuclear repulsion energy = 10.941377122048 + Total DFT energy = -75.730570963124 + One electron energy = -125.878935183731 + Coulomb energy = 48.162406240978 + Exchange-Corr. energy = -8.930601583494 + Nuclear repulsion energy = 10.916559563123 - Numeric. integr. density = 9.999999856767 + Numeric. integr. density = 9.999999634181 Total iterative time = 0.2s @@ -10426,23 +10990,23 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.923559 0.962283 -1.066864 -0.042078 -0.040817 0.048939 - 3 H 0.104950 -1.330604 -0.279281 -0.050825 0.617749 0.132327 + 2 H -0.114163 0.831620 -1.496814 -0.000156 -0.065706 0.059533 + 3 H -0.261635 -1.240705 -0.531705 0.113464 0.567224 0.203718 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3636416075300044 2.0251271045015402E-002 - spring forces : -4.8980495121135878E-002 0.62099716063893295 0.13034131530861420 - spring deriv : -0.63641607530004141 + spring length and energy : 1.3749585066058134 2.8093888562868673E-002 + spring forces : 0.14263525503448085 0.67639392364234752 0.28986930734096739 + spring deriv : -0.74958506605813158 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7079662984305417 3.1730955342222449E-004 - spring forces : -4.3076659924624332E-002 -4.4882809582377337E-002 4.9760685708446682E-002 - spring deriv : -7.9662984305413076E-002 + spring length and energy : 1.7161227260982899 1.2997114842023209E-003 + spring forces : 1.0725423127261349E-002 -7.8129512120305916E-002 0.14062351979178520 + spring deriv : -0.16122726098289464 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -75.70861740 -1.4D-04 0.00407 0.00200 0.00332 0.00822 10.1 +@ 6 -75.70117736 -1.2D-03 0.10917 0.05481 0.01878 0.04236 9.7 @@ -10452,30 +11016,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 10.1 - Time prior to 1st pass: 10.1 + Time after variat. SCF: 9.7 + Time prior to 1st pass: 9.7 - Total DFT energy = -75.729301529502 - One electron energy = -125.966142625329 - Coulomb energy = 48.230577042504 - Exchange-Corr. energy = -8.936863546807 - Nuclear repulsion energy = 10.943127600130 + Total DFT energy = -75.737177685560 + One electron energy = -125.820153654747 + Coulomb energy = 48.144989034880 + Exchange-Corr. energy = -8.927952182076 + Nuclear repulsion energy = 10.865939116383 - Numeric. integr. density = 9.999999710074 + Numeric. integr. density = 10.000000241973 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3637157518811038 2.0298485188871764E-002 + spring length and energy : 1.3775522999668781 3.0071796150763008E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7080900766973051 3.2724670484135938E-004 + spring length and energy : 1.7221261821225333 2.4478396765974771E-003 Line search: - step= 1.00 grad=-8.4D-05 hess= 2.6D-05 energy= -75.708676 mode=downhill - new step= 1.62 predicted energy= -75.708686 + step= 1.00 grad=-6.1D-03 hess= 2.6D-03 energy= -75.704658 mode=downhill + new step= 1.17 predicted energy= -75.704733 -------- Step 7 @@ -10490,8 +11054,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92641856 0.95347123 -1.07262329 - 3 H 1.0000 0.13159267 -1.32425784 -0.29883785 + 2 H 1.0000 -0.14559379 0.94233301 -1.43614442 + 3 H 1.0000 -0.22391124 -1.28708110 -0.44032798 Atomic Mass ----------- @@ -10500,13 +11064,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9435039882 + Effective nuclear repulsion energy (a.u.) 10.8529715086 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.0580112281 -0.3707866152 -1.3714611383 + -0.3695050296 -0.3447480864 -1.8764723973 NWChem DFT Module @@ -10515,19 +11079,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 10.3 - Time prior to 1st pass: 10.3 + Time after variat. SCF: 9.9 + Time prior to 1st pass: 9.9 - Total DFT energy = -75.729448883739 - One electron energy = -125.964447395815 - Coulomb energy = 48.228171943111 - Exchange-Corr. energy = -8.936677419200 - Nuclear repulsion energy = 10.943503988165 + Total DFT energy = -75.738414779416 + One electron energy = -125.802724206876 + Coulomb energy = 48.138381180815 + Exchange-Corr. energy = -8.927043261990 + Nuclear repulsion energy = 10.852971508635 - Numeric. integr. density = 9.999999641529 + Numeric. integr. density = 10.000000422702 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -10537,23 +11101,23 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.926419 0.953471 -1.072623 -0.041949 -0.043153 0.048571 - 3 H 0.131593 -1.324258 -0.298838 -0.061170 0.615418 0.138897 + 2 H -0.145594 0.942333 -1.436144 0.003758 -0.048284 0.052553 + 3 H -0.223911 -1.287081 -0.440328 0.095302 0.563392 0.177344 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3639206460315929 2.0429244945480804E-002 - spring forces : -6.1671392049662523E-002 0.62061834097272162 0.14005146611349564 - spring deriv : -0.63920646031592643 + spring length and energy : 1.3786234915447482 3.0908267113435223E-002 + spring forces : 0.12769754482758477 0.73402789563886539 0.25112094245142202 + spring deriv : -0.78623491544747903 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7081801543667272 3.3457462731739857E-004 - spring forces : -4.4364447115673777E-002 -4.5659948749590756E-002 5.1365917286205466E-002 - spring deriv : -8.1801543667268106E-002 + spring length and energy : 1.7238619012546252 2.8469516574273325E-003 + spring forces : 2.0153265289074639E-002 -0.13043885544892858 0.19879281686194888 + spring deriv : -0.23861901254624840 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -75.70868506 -6.8D-05 0.00520 0.00232 0.01179 0.02664 10.6 +@ 7 -75.70465956 -3.5D-03 0.17064 0.08434 0.05662 0.11071 10.1 @@ -10563,30 +11127,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 10.6 - Time prior to 1st pass: 10.6 + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 - Total DFT energy = -75.729146981166 - One electron energy = -125.969505249644 - Coulomb energy = 48.230831888905 - Exchange-Corr. energy = -8.936991178236 - Nuclear repulsion energy = 10.946517557808 + Total DFT energy = -75.725291740467 + One electron energy = -125.984381171592 + Coulomb energy = 48.230950203339 + Exchange-Corr. energy = -8.937822929786 + Nuclear repulsion energy = 10.965962157572 - Numeric. integr. density = 9.999999635787 + Numeric. integr. density = 9.999999971359 - Total iterative time = 0.1s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3634956737260320 2.0158502909613366E-002 + spring length and energy : 1.3576478158943135 1.6616353386923161E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7077637676026476 3.0138043693957021E-004 + spring length and energy : 1.7143546001078298 1.0302727212784801E-003 Line search: - step= 1.00 grad=-4.1D-06 hess= 2.1D-06 energy= -75.708687 mode=accept - new step= 1.00 predicted energy= -75.708687 + step= 1.00 grad=-6.7D-03 hess= 3.7D-03 energy= -75.707645 mode=accept + new step= 1.00 predicted energy= -75.707645 -------- Step 8 @@ -10601,8 +11165,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92560885 0.95323583 -1.07286848 - 3 H 1.0000 0.13142236 -1.32403041 -0.29798001 + 2 H 1.0000 -0.08548389 0.98667597 -1.39934797 + 3 H 1.0000 -0.21338544 -1.26900279 -0.43278884 Atomic Mass ----------- @@ -10611,13 +11175,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9465175578 + Effective nuclear repulsion energy (a.u.) 10.9659621576 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.0570312114 -0.3707945777 -1.3708484907 + -0.2988693324 -0.2823268195 -1.8321368043 NWChem DFT Module @@ -10628,7 +11192,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -75.729146981166 + Total DFT energy = -75.725291740467 @@ -10637,23 +11201,645 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.925609 0.953236 -1.072868 -0.042100 -0.043306 0.048803 - 3 H 0.131422 -1.324030 -0.297980 -0.061241 0.616618 0.138819 + 2 H -0.085484 0.986676 -1.399348 0.002333 -0.050264 0.057327 + 3 H -0.213385 -1.269003 -0.432789 0.101787 0.614674 0.198779 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3634956737260320 2.0158502909613366E-002 - spring forces : -6.1201156426430009E-002 0.61657843617838992 0.13876421975475581 - spring deriv : -0.63495673726031709 + spring length and energy : 1.3576478158943135 1.6616353386923161E-002 + spring forces : 9.0606742996697964E-002 0.53883811456122443 0.18376880082891742 + spring deriv : -0.57647815894313226 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7077637676026476 3.0138043693957021E-004 - spring forces : -4.2079660903285347E-002 -4.3335627712321557E-002 4.8774319552762527E-002 - spring deriv : -7.7637676026471869E-002 + spring length and energy : 1.7143546001078298 1.0302727212784801E-003 + spring forces : 7.1577202415928545E-003 -8.2616157267555307E-002 0.11716992798860665 + spring deriv : -0.14354600107829407 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868710 -2.0D-06 0.00005 0.00003 0.00042 0.00086 10.9 +@ 8 -75.70764511 -3.0D-03 0.07584 0.03456 0.02873 0.06011 10.4 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.4 + Time prior to 1st pass: 10.4 + + + Total DFT energy = -75.731957884051 + One electron energy = -125.971407609752 + Coulomb energy = 48.228809400741 + Exchange-Corr. energy = -8.936949927184 + Nuclear repulsion energy = 10.947590252145 + + Numeric. integr. density = 9.999999650743 + + Total iterative time = 0.2s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3690605259273170 2.3846781206787914E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7006516855438496 2.1234702403101434E-006 + Line search: + step= 1.00 grad=-2.4D-03 hess= 1.9D-03 energy= -75.708109 mode=downhill + new step= 0.62 predicted energy= -75.708391 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.05872170 0.97573680 -1.39785910 + 3 H 1.0000 -0.20251248 -1.29060814 -0.39301815 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9568435183 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2612341823 -0.3148713365 -1.7908772485 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.6 + Time prior to 1st pass: 10.6 + + + Total DFT energy = -75.729215739111 + One electron energy = -125.979984766157 + Coulomb energy = 48.231426135904 + Exchange-Corr. energy = -8.937500627181 + Nuclear repulsion energy = 10.956843518323 + + Numeric. integr. density = 9.999999714102 + + Total iterative time = 0.2s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.058722 0.975737 -1.397859 0.001945 -0.050892 0.063961 + 3 H -0.202512 -1.290608 -0.393018 0.093647 0.602195 0.176619 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3642374954396008 2.0632279101763511E-002 + spring forces : 9.5356522602349184E-002 0.60770529229314341 0.18505943194380289 + spring deriv : -0.64237495439600556 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7057316937681040 1.6426156725658610E-004 + spring forces : 1.9731991281714831E-003 -3.2787246575289822E-002 4.6971632847320206E-002 + spring deriv : -5.7316937681035629E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -75.70841920 -7.7D-04 0.01810 0.00895 0.01827 0.03977 10.9 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 + + + Total DFT energy = -75.730426491943 + One electron energy = -125.955420119345 + Coulomb energy = 48.223273770047 + Exchange-Corr. energy = -8.936197251886 + Nuclear repulsion energy = 10.937917109241 + + Numeric. integr. density = 9.999999622572 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3654663377681995 2.1429206903899736E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7083373957167940 3.4756083669204086E-004 + Line search: + step= 1.00 grad=-4.2D-04 hess= 1.9D-04 energy= -75.708650 mode=accept + new step= 1.00 predicted energy= -75.708650 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.05671503 1.00776713 -1.37826176 + 3 H 1.0000 -0.19593236 -1.30056415 -0.36693557 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9379171092 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2526473942 -0.2927970218 -1.7451973329 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.730426491943 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.056715 1.007767 -1.378262 0.002402 -0.046723 0.062089 + 3 H -0.195932 -1.300564 -0.366936 0.090273 0.600384 0.167989 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3654663377681995 2.1429206903899736E-002 + spring forces : 9.3938413132092932E-002 0.62354647429115018 0.17592471973914001 + spring deriv : -0.65466337768199212 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7083373957167940 3.4756083669204086E-004 + spring forces : 2.7679290987306258E-003 -4.9183219755143635E-002 6.7264895724757245E-002 + spring deriv : -8.3373957167935941E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -75.70864972 -2.3D-04 0.02316 0.00847 0.01576 0.03203 11.1 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 + + + Total DFT energy = -75.729332021559 + One electron energy = -125.965801010068 + Coulomb energy = 48.228993461211 + Exchange-Corr. energy = -8.936822155817 + Nuclear repulsion energy = 10.944297683116 + + Numeric. integr. density = 9.999999617937 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3637067211706326 2.0292731611563489E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7084407649456401 3.5623256433770173E-004 + Line search: + step= 1.00 grad=-5.8D-05 hess= 2.5D-05 energy= -75.708683 mode=downhill + new step= 1.17 predicted energy= -75.708684 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.05168287 1.01725339 -1.37163355 + 3 H 1.0000 -0.19707020 -1.29928301 -0.36317653 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9453785477 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2487530744 -0.2820296206 -1.7348100833 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 + + + Total DFT energy = -75.729142389864 + One electron energy = -125.966886495589 + Coulomb energy = 48.229201551259 + Exchange-Corr. energy = -8.936835993205 + Nuclear repulsion energy = 10.945378547671 + + Numeric. integr. density = 9.999999618144 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.051683 1.017253 -1.371634 0.002293 -0.046180 0.061843 + 3 H -0.197070 -1.299283 -0.363177 0.091811 0.605584 0.168942 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3634039046728426 2.0100275638814363E-002 + spring forces : 9.1645772573969761E-002 0.60422018811843015 0.16889206439538937 + spring deriv : -0.63403904672842293 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7084654500202046 3.5831922022287288E-004 + spring forces : 2.5608873608685360E-003 -5.0404927773339187E-002 6.7964472458387104E-002 + spring deriv : -8.4654500202041572E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -75.70868380 -3.4D-05 0.00612 0.00252 0.00443 0.00949 11.5 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 + + + Total DFT energy = -75.729154087257 + One electron energy = -125.970082973907 + Coulomb energy = 48.231430210857 + Exchange-Corr. energy = -8.937071515501 + Nuclear repulsion energy = 10.946570191293 + + Numeric. integr. density = 9.999999633683 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635059130457621 2.0165004958879296E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077713320562129 3.0196800963957989E-004 + Line search: + step= 1.00 grad=-6.5D-06 hess= 3.1D-06 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.04887701 1.01714810 -1.37094993 + 3 H 1.0000 -0.19667554 -1.30022655 -0.36038592 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465701913 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2455525539 -0.2830784564 -1.7313358529 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.729154087257 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.048877 1.017148 -1.370950 0.002217 -0.046294 0.062338 + 3 H -0.196676 -1.300227 -0.360386 0.091592 0.605550 0.167797 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635059130457621 2.0165004958879296E-002 + spring forces : 9.1602534472148361E-002 0.60558647899624396 0.16785139651726669 + spring deriv : -0.63505913045761808 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077713320562129 3.0196800963957989E-004 + spring forces : 2.2241824631173022E-003 -4.6286030635744560E-002 6.2386028669480766E-002 + spring deriv : -7.7713320562124988E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -75.70868711 -3.3D-06 0.00005 0.00003 0.00138 0.00281 11.7 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.7 + Time prior to 1st pass: 11.7 + + + Total DFT energy = -75.729152112694 + One electron energy = -125.970129675746 + Coulomb energy = 48.231519089073 + Exchange-Corr. energy = -8.937078076563 + Nuclear repulsion energy = 10.946536550542 + + Numeric. integr. density = 9.999999635806 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635031427821631 2.0163245716058806E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077684185451325 3.0174163346176206E-004 + Line search: + step= 1.00 grad=-2.4D-08 hess= 1.3D-08 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.04873218 1.01740297 -1.37076232 + 3 H 1.0000 -0.19663304 -1.30030478 -0.36011632 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465365505 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2453652137 -0.2829018052 -1.7308786388 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.729152112694 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.048732 1.017403 -1.370762 0.002216 -0.046269 0.062341 + 3 H -0.196633 -1.300305 -0.360116 0.091576 0.605573 0.167715 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635031427821631 2.0163245716058806E-002 + spring forces : 9.1578928724167952E-002 0.60559772252375432 0.16771884989157224 + spring deriv : -0.63503142782162847 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077684185451325 3.0174163346176206E-004 + spring forces : 2.2167640210330130E-003 -4.6280350502550853E-002 6.2354212238399230E-002 + spring deriv : -7.7684185451321053E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -75.70868713 -1.1D-08 0.00002 0.00001 0.00015 0.00027 11.9 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 + + + Total DFT energy = -75.729150594558 + One electron energy = -125.970212649224 + Coulomb energy = 48.231597405303 + Exchange-Corr. energy = -8.937088201012 + Nuclear repulsion energy = 10.946552850375 + + Numeric. integr. density = 9.999999635663 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635009208051363 2.0161834715500787E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077670382366255 3.0163441484597832E-004 + Line search: + step= 1.00 grad=-1.4D-10 hess= 5.4D-11 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.04873125 1.01739165 -1.37076903 + 3 H 1.0000 -0.19663690 -1.30029809 -0.36012992 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465528504 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2453681557 -0.2829064385 -1.7308989529 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.729150594558 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.048731 1.017392 -1.370769 0.002216 -0.046270 0.062340 + 3 H -0.196637 -1.300298 -0.360130 0.091578 0.605577 0.167721 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635009208051363 2.0161834715500787E-002 + spring forces : 9.1577674966723921E-002 0.60557440749764513 0.16771958961785277 + spring deriv : -0.63500920805136030 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077670382366255 3.0163441484597832E-004 + spring forces : 2.2163298235536389E-003 -4.6271650082198676E-002 6.2343488655218500E-002 + spring deriv : -7.7670382366250568E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -75.70868713 -8.3D-11 0.00000 0.00000 0.00001 0.00001 12.1 ok ok ok ok @@ -10664,7 +11850,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868710 -2.0D-06 0.00005 0.00003 0.00042 0.00086 10.9 +@ 14 -75.70868713 -8.3D-11 0.00000 0.00000 0.00001 0.00001 12.1 ok ok ok ok @@ -10677,8 +11863,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92560885 0.95323583 -1.07286848 - 3 H 1.0000 0.13142236 -1.32403041 -0.29798001 + 2 H 1.0000 -0.04873125 1.01739165 -1.37076903 + 3 H 1.0000 -0.19663690 -1.30029809 -0.36012992 Atomic Mass ----------- @@ -10687,20 +11873,20 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9465175578 + Effective nuclear repulsion energy (a.u.) 10.9465528504 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.0570312114 -0.3707945777 -1.3708484907 + -0.2453681557 -0.2829064385 -1.7308989529 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ - 2 H | 1 O | 1.70776 | 1.70776 + 2 H | 1 O | 1.70777 | 1.70777 3 H | 1 O | 1.36350 | 1.36350 ------------------------------------------------------------------------------ number of included internuclear distances: 2 @@ -10713,7 +11899,7 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 110.64 + 2 H | 1 O | 3 H | 110.61 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -10729,22 +11915,22 @@ task dft optimize spring # : 1 spring parameters (i,j,k,r0): 1 3 5.000 1.300 - spring length : 1.363 + spring length : 1.364 spring energy : 0.020 - spring forces : -0.061 0.617 0.139 + spring forces : 0.092 0.606 0.168 spring # : 2 spring parameters (i,j,k,r0): 1 2 5.000 1.700 spring length : 1.708 spring energy : 0.000 - spring forces : -0.042 -0.043 0.049 + spring forces : 0.002 -0.046 0.062 Total energy with constraints : -75.708687 - Energy contribution from constraints : 0.020460 - Total energy without constraints : -75.729147 + Energy contribution from constraints : 0.020463 + Total energy without constraints : -75.729151 -------------------------------------- - Task times cpu: 4.3s wall: 4.4s + Task times cpu: 6.2s wall: 6.2s NWChem Input Module @@ -10825,6 +12011,9 @@ task dft optimize no bondings springs found no bondings springs found no dihedral springs found + + Deleted DRIVER restart files + NWChem Constraints Module ------------------------- General Information @@ -10842,10 +12031,10 @@ task dft optimize ---------------------------- - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 + 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 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 @@ -10866,7 +12055,7 @@ task dft optimize ------------------- - Using old Hessian from previous optimization + Using diagonal initial Hessian -------- Step 0 @@ -10906,19 +12095,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 10.9 - Time prior to 1st pass: 10.9 + Time after variat. SCF: 12.1 + Time prior to 1st pass: 12.1 - Total DFT energy = -74.004244571234 - One electron energy = -135.564571662847 - Coulomb energy = 52.878356869300 - Exchange-Corr. energy = -9.506172588002 + Total DFT energy = -74.004244573981 + One electron energy = -135.564757155553 + Coulomb energy = 52.878568611476 + Exchange-Corr. energy = -9.506198840218 Nuclear repulsion energy = 18.188142810314 - Numeric. integr. density = 9.999999722567 + Numeric. integr. density = 9.999999733359 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -10929,23 +12118,23 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.085182 -0.917691 -0.308941 -0.238389 2.867067 0.883998 + 3 H 0.085182 -0.917691 -0.308941 -0.238388 2.867064 0.883998 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 spring length and energy : 0.97203740890387968 0.53779730579240592 - spring forces : 0.28740128375943069 -3.0962620688856561 -1.0423568576651012 + spring forces : 0.28740128375943069 -3.0962620688856566 -1.0423568576651012 spring deriv : 3.2796259109612058 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -73.46644727 0.0D+00 5.96333 2.09626 0.00000 0.00000 11.3 +@ 0 -73.46644727 0.0D+00 5.96333 2.09625 0.00000 0.00000 12.4 - Restricting large step in mode 1 eval= 1.6D-01 step= 2.5D+00 new= 3.0D-01 - Restricting large step in mode 2 eval= 5.6D-01 step=-1.6D+00 new=-3.0D-01 - Restricting large step in mode 9 eval= 1.5D+01 step=-4.1D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.66 + Restricting large step in mode 1 eval= 1.5D-01 step=-2.9D+00 new=-3.0D-01 + Restricting large step in mode 2 eval= 2.0D-01 step= 1.6D+00 new= 3.0D-01 + Restricting large step in mode 9 eval= 1.1D+00 step=-6.0D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.68 NWChem DFT Module ----------------- @@ -10953,27 +12142,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 11.3 - Time prior to 1st pass: 11.3 + Time after variat. SCF: 12.4 + Time prior to 1st pass: 12.4 - Total DFT energy = -74.483539498293 - One electron energy = -133.246750752496 - Coulomb energy = 51.744607831512 - Exchange-Corr. energy = -9.366292260047 - Nuclear repulsion energy = 16.384895682739 + Total DFT energy = -74.475933748392 + One electron energy = -133.290038774812 + Coulomb energy = 51.763814877047 + Exchange-Corr. energy = -9.368573426824 + Nuclear repulsion energy = 16.418863576198 - Numeric. integr. density = 9.999997193964 + Numeric. integr. density = 9.999997172900 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.2366294876799997 2.0079109158496720E-002 + spring length and energy : 1.2314596553316386 2.3488894236289075E-002 Line search: - step= 0.66 grad=-2.3D+00 hess= 1.1D+00 energy= -74.463460 mode=downhill - new step= 1.00 predicted energy= -74.592521 + step= 0.68 grad=-2.1D+00 hess= 9.6D-01 energy= -74.452445 mode=downhill + new step= 1.10 predicted energy= -74.621615 -------- Step 1 @@ -10989,7 +12178,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.20662632 -1.13813918 -0.76248443 + 3 H 1.0000 0.29620886 -1.12952243 -0.79491459 Atomic Mass ----------- @@ -10998,13 +12187,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6606715245 + Effective nuclear repulsion energy (a.u.) 15.5516641382 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4436384908 -0.6380745314 -1.4238300836 + 0.5332210276 -0.6294577847 -1.4562602383 NWChem DFT Module @@ -11013,19 +12202,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 11.6 - Time prior to 1st pass: 11.6 + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 - Total DFT energy = -74.595593549714 - One electron energy = -132.174103068443 - Coulomb energy = 51.221137091430 - Exchange-Corr. energy = -9.303299097189 - Nuclear repulsion energy = 15.660671524489 + Total DFT energy = -74.605972115158 + One electron energy = -131.997362591821 + Coulomb energy = 51.132403745189 + Exchange-Corr. energy = -9.292677406728 + Nuclear repulsion energy = 15.551664138201 - Numeric. integr. density = 10.000002361851 + Numeric. integr. density = 10.000002855804 - Total iterative time = 0.3s + Total iterative time = 0.1s @@ -11036,20 +12225,22 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.206626 -1.138139 -0.762484 -0.064097 0.523596 0.256671 + 3 H 0.296209 -1.129522 -0.794915 -0.085653 0.466649 0.227338 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3854377445999793 3.6498041011656199E-002 - spring forces : -0.12742316926556069 0.70187235102800460 0.47021203624520908 - spring deriv : -0.85437744599978993 + spring length and energy : 1.4126039149415750 6.3398208300846998E-002 + spring forces : -0.23611910356364443 0.90038436689817325 0.63365600036188130 + spring deriv : -1.1260391494157473 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -74.55909551 -1.1D+00 0.21354 0.09510 0.17290 0.45354 11.9 +@ 1 -74.54257391 -1.1D+00 0.43374 0.20436 0.19020 0.48597 12.8 - Restricting large step in mode 1 eval= 1.8D-01 step=-5.9D-01 new=-3.0D-01 + Restricting large step in mode 1 eval= 1.5D-01 step= 1.2D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 2.0D-01 step=-9.4D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.79 NWChem DFT Module ----------------- @@ -11057,27 +12248,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 11.9 - Time prior to 1st pass: 11.9 + Time after variat. SCF: 12.8 + Time prior to 1st pass: 12.8 - Total DFT energy = -74.575610387952 - One electron energy = -132.563639819914 - Coulomb energy = 51.427610413714 - Exchange-Corr. energy = -9.328219231214 - Nuclear repulsion energy = 15.888638249462 + Total DFT energy = -74.576960726028 + One electron energy = -132.533857696900 + Coulomb energy = 51.410725005021 + Exchange-Corr. energy = -9.326200156788 + Nuclear repulsion energy = 15.872372122640 - Numeric. integr. density = 10.000001305177 + Numeric. integr. density = 10.000001147851 - Total iterative time = 0.3s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3244178505073889 2.9811571170059005E-003 + spring length and energy : 1.3294312673549800 4.3309974906014671E-003 Line search: - step= 1.00 grad=-5.3D-02 hess= 4.0D-02 energy= -74.572629 mode=downhill - new step= 0.67 predicted energy= -74.576964 + step= 0.79 grad=-1.3D-01 hess= 1.1D-01 energy= -74.572630 mode=downhill + new step= 0.57 predicted energy= -74.578446 -------- Step 2 @@ -11093,7 +12284,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.07776326 -1.19881477 -0.58269380 + 3 H 1.0000 0.20697809 -1.19542465 -0.58103664 Atomic Mass ----------- @@ -11102,13 +12293,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.8542459699 + Effective nuclear repulsion energy (a.u.) 15.8134121552 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3147754299 -0.6987501241 -1.2440394525 + 0.4439902552 -0.6953599997 -1.2423822947 NWChem DFT Module @@ -11117,17 +12308,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 12.2 - Time prior to 1st pass: 12.2 + Time after variat. SCF: 13.0 + Time prior to 1st pass: 13.0 - Total DFT energy = -74.578066953849 - One electron energy = -132.499690398515 - Coulomb energy = 51.391222866062 - Exchange-Corr. energy = -9.323845391293 - Nuclear repulsion energy = 15.854245969896 + Total DFT energy = -74.582750078807 + One electron energy = -132.433538417067 + Coulomb energy = 51.357112945604 + Exchange-Corr. energy = -9.319736762538 + Nuclear repulsion energy = 15.813412155194 - Numeric. integr. density = 9.999999261893 + Numeric. integr. density = 9.999998544926 Total iterative time = 0.2s @@ -11140,17 +12331,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.077763 -1.198815 -0.582694 -0.024933 0.658099 0.260277 + 3 H 0.206978 -1.195425 -0.581037 -0.086341 0.630701 0.242663 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3351913925009433 6.1921705307771543E-003 - spring forces : -2.0495918527774212E-002 0.31596939200614371 0.15357952745894815 - spring deriv : -0.35191392500943053 + spring length and energy : 1.3451704736976773 1.0201858470362656E-002 + spring forces : -6.9502701227574404E-002 0.40142047980134593 0.19511058998778319 + spring deriv : -0.45170473697677016 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -74.57187478 -1.3D-02 0.34213 0.11947 0.07646 0.17979 12.5 +@ 2 -74.57254822 -3.0D-02 0.22928 0.07825 0.08031 0.21388 13.3 @@ -11160,27 +12351,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 12.5 - Time prior to 1st pass: 12.5 + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 - Total DFT energy = -74.600773072742 - One electron energy = -132.304973740947 - Coulomb energy = 51.303040309091 - Exchange-Corr. energy = -9.313272610007 - Nuclear repulsion energy = 15.714432969120 + Total DFT energy = -74.595566675992 + One electron energy = -132.336417193928 + Coulomb energy = 51.314763882926 + Exchange-Corr. energy = -9.314701407530 + Nuclear repulsion energy = 15.740788042540 - Numeric. integr. density = 10.000000546249 + Numeric. integr. density = 9.999999765808 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3610348159196166 1.8626243771707265E-002 + spring length and energy : 1.3576911707423531 1.6641355908116551E-002 Line search: - step= 1.00 grad=-1.2D-02 hess= 1.5D-03 energy= -74.582147 mode=downhill - new step= 3.82 predicted energy= -74.594441 + step= 1.00 grad=-7.1D-03 hess= 7.6D-04 energy= -74.578925 mode=restrict + new step= 4.00 predicted energy= -74.588909 -------- Step 3 @@ -11196,7 +12387,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.52189809 -1.40938538 -0.35542523 + 3 H 1.0000 0.31632907 -1.38360164 -0.23554596 Atomic Mass ----------- @@ -11205,13 +12396,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 14.9386505089 + Effective nuclear repulsion energy (a.u.) 15.3550610336 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2848859191 -0.9093207284 -1.0167708846 + 0.5533412381 -0.8835369883 -0.8968916106 NWChem DFT Module @@ -11220,17 +12411,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 12.8 - Time prior to 1st pass: 12.8 + Time after variat. SCF: 13.5 + Time prior to 1st pass: 13.5 - Total DFT energy = -74.681471966032 - One electron energy = -131.114556859018 - Coulomb energy = 50.740270514538 - Exchange-Corr. energy = -9.245836130453 - Nuclear repulsion energy = 14.938650508900 + Total DFT energy = -74.645816119818 + One electron energy = -131.769174357485 + Coulomb energy = 51.051262750775 + Exchange-Corr. energy = -9.282965546750 + Nuclear repulsion energy = 15.355061033642 - Numeric. integr. density = 10.000002873768 + Numeric. integr. density = 9.999998487503 Total iterative time = 0.2s @@ -11243,20 +12434,20 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.521898 -1.409385 -0.355425 0.080794 0.217557 0.051345 + 3 H 0.316329 -1.383602 -0.235546 -0.087673 0.414837 0.055388 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.5443677857317752 0.29857807351725341 - spring forces : 0.82580769684356958 2.2300930344173784 0.56239503555959469 - spring deriv : -2.4436778573177498 + spring length and energy : 1.4387145208477639 9.6208591470123200E-002 + spring forces : -0.30499056260808127 1.3340077932397898 0.22710304643041673 + spring deriv : -1.3871452084776359 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -74.38289389 1.9D-01 2.01254 0.73534 0.22499 0.59966 13.1 +@ 3 -74.54960753 2.3D-02 0.91917 0.32000 0.13611 0.34549 13.7 - Restricting large step in mode 8 eval= 1.3D+00 step= 6.4D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 6.5D-01 step=-3.3D-01 new=-3.0D-01 Restricting overall step due to uphill motion. alpha= 0.50 NWChem DFT Module @@ -11265,27 +12456,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 13.1 - Time prior to 1st pass: 13.1 + Time after variat. SCF: 13.7 + Time prior to 1st pass: 13.7 - Total DFT energy = -74.651276926171 - One electron energy = -131.686674839188 - Coulomb energy = 51.011866435805 - Exchange-Corr. energy = -9.278259011716 - Nuclear repulsion energy = 15.301790488927 + Total DFT energy = -74.619537045863 + One electron energy = -132.106313978878 + Coulomb energy = 51.210280921576 + Exchange-Corr. energy = -9.302103184471 + Nuclear repulsion energy = 15.578599195911 - Numeric. integr. density = 9.999998601870 + Numeric. integr. density = 9.999999150514 - Total iterative time = 0.3s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.4515041486195988 0.11476753524474693 + spring length and energy : 1.3889371899886327 3.9549118815370501E-002 Line search: - step= 0.50 grad=-4.4D-01 hess= 2.6D-01 energy= -74.536509 mode=downhill - new step= 0.83 predicted energy= -74.565881 + step= 0.50 grad=-1.1D-01 hess= 1.0D-01 energy= -74.579988 mode=accept + new step= 0.50 predicted energy= -74.579988 -------- Step 4 @@ -11301,7 +12492,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.29877569 -1.27892916 -0.47831560 + 3 H 1.0000 0.21397728 -1.32241041 -0.36686638 Atomic Mass ----------- @@ -11310,13 +12501,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5362780449 + Effective nuclear repulsion energy (a.u.) 15.5785991959 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0617635216 -0.7788645149 -1.1396612526 + 0.4509894507 -0.8223457628 -1.0282120307 NWChem DFT Module @@ -11324,21 +12515,10 @@ task dft optimize - Caching 1-el integrals - Time after variat. SCF: 13.4 - Time prior to 1st pass: 13.4 + The DFT is already converged - Total DFT energy = -74.625015543434 - One electron energy = -132.044006322803 - Coulomb energy = 51.181311186986 - Exchange-Corr. energy = -9.298598452537 - Nuclear repulsion energy = 15.536278044921 - - Numeric. integr. density = 9.999998655405 - - Total iterative time = 0.2s - + Total DFT energy = -74.619537045863 @@ -11348,17 +12528,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.298776 -1.278929 -0.478316 0.117169 0.485907 0.155930 + 3 H 0.213977 -1.322410 -0.366866 -0.074582 0.528542 0.119097 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3977526742376647 4.7777926603074714E-002 - spring forces : 0.20895057754430468 0.89442680618730830 0.33451289448833937 - spring deriv : -0.97752674237664428 + spring length and energy : 1.3889371899886327 3.9549118815370501E-002 + spring forces : -0.13701510911212891 0.84677310803425876 0.23491389846580585 + spring deriv : -0.88937189988632426 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -74.57723762 -1.9D-01 0.40852 0.15173 0.09540 0.22312 13.7 +@ 4 -74.57998793 -3.0D-02 0.31823 0.11479 0.05913 0.13132 14.0 Restricting overall step due to uphill motion. alpha= 0.90 @@ -11369,27 +12549,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 13.7 - Time prior to 1st pass: 13.7 + Time after variat. SCF: 14.0 + Time prior to 1st pass: 14.0 - Total DFT energy = -74.610827024133 - One electron energy = -132.223026651542 - Coulomb energy = 51.269336129283 - Exchange-Corr. energy = -9.309051246967 - Nuclear repulsion energy = 15.651914745092 + Total DFT energy = -74.610730643094 + One electron energy = -132.210246870161 + Coulomb energy = 51.260230394250 + Exchange-Corr. energy = -9.308081587489 + Nuclear repulsion energy = 15.647367420305 - Numeric. integr. density = 9.999998015585 + Numeric. integr. density = 9.999999282846 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3705726489022354 2.4902493865390750E-002 + spring length and energy : 1.3736977678062809 2.7156804898142303E-002 Line search: - step= 0.90 grad=-1.5D-02 hess= 6.4D-03 energy= -74.585925 mode=downhill - new step= 1.20 predicted energy= -74.586512 + step= 0.90 grad=-5.6D-03 hess= 1.8D-03 energy= -74.583574 mode=downhill + new step= 1.55 predicted energy= -74.584332 -------- Step 5 @@ -11405,7 +12585,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.24741504 -1.27533783 -0.40905686 + 3 H 1.0000 0.21742265 -1.29400894 -0.36803103 Atomic Mass ----------- @@ -11414,13 +12594,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6892558034 + Effective nuclear repulsion energy (a.u.) 15.6975571919 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0104028724 -0.7752731761 -1.0704025102 + 0.4544348239 -0.7939442944 -1.0293766803 NWChem DFT Module @@ -11429,19 +12609,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 13.9 - Time prior to 1st pass: 13.9 + Time after variat. SCF: 14.2 + Time prior to 1st pass: 14.2 - Total DFT energy = -74.605959175018 - One electron energy = -132.280381703190 - Coulomb energy = 51.297578223609 - Exchange-Corr. energy = -9.312411498847 - Nuclear repulsion energy = 15.689255803410 + Total DFT energy = -74.604035646997 + One electron energy = -132.285623052877 + Coulomb energy = 51.296453534224 + Exchange-Corr. energy = -9.312423320273 + Nuclear repulsion energy = 15.697557191929 - Numeric. integr. density = 9.999997941211 + Numeric. integr. density = 9.999999384638 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -11452,17 +12632,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.247415 -1.275338 -0.409057 0.116336 0.579958 0.163571 + 3 H 0.217423 -1.294009 -0.368031 -0.087636 0.594158 0.138458 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3619942322558662 1.9216424164971269E-002 - spring forces : 0.11261652390838035 0.58049870932761038 0.18619143458064089 - spring deriv : -0.61994232255865978 + spring length and energy : 1.3627834008965689 1.9708777140696278E-002 + spring forces : -0.10016656819145292 0.59614963217037120 0.16955181359632746 + spring deriv : -0.62783400896568642 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -74.58674275 -9.5D-03 0.02262 0.00764 0.02877 0.06926 14.3 +@ 5 -74.58432687 -4.3D-03 0.03109 0.01119 0.00954 0.02840 14.4 @@ -11472,27 +12652,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 14.3 - Time prior to 1st pass: 14.3 + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 - Total DFT energy = -74.606024208203 - One electron energy = -132.282905639850 - Coulomb energy = 51.299881100279 - Exchange-Corr. energy = -9.312627775284 - Nuclear repulsion energy = 15.689628106652 + Total DFT energy = -74.605623497842 + One electron energy = -132.277272009530 + Coulomb energy = 51.294324852328 + Exchange-Corr. energy = -9.312102187532 + Nuclear repulsion energy = 15.689425846891 - Numeric. integr. density = 9.999998121575 + Numeric. integr. density = 9.999998333277 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3611331256046197 1.8686295230950906E-002 + spring length and energy : 1.3632161903518021 1.9981433612976204E-002 Line search: - step= 1.00 grad=-6.4D-04 hess= 4.6D-05 energy= -74.587338 mode=restrict - new step= 4.00 predicted energy= -74.588567 + step= 1.00 grad=-1.5D-03 hess= 1.4D-04 energy= -74.585642 mode=restrict + new step= 4.00 predicted energy= -74.587947 -------- Step 6 @@ -11508,7 +12688,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.22301816 -1.31278527 -0.29070570 + 3 H 1.0000 0.01748829 -1.35535169 -0.25790063 Atomic Mass ----------- @@ -11517,13 +12697,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6712254804 + Effective nuclear repulsion energy (a.u.) 15.5983539354 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0139940126 -0.8127206174 -0.9520513534 + 0.2545004602 -0.8552870384 -0.9192462788 NWChem DFT Module @@ -11532,17 +12712,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 14.5 - Time prior to 1st pass: 14.5 + Time after variat. SCF: 14.6 + Time prior to 1st pass: 14.6 - Total DFT energy = -74.608455179351 - One electron energy = -132.260227494247 - Coulomb energy = 51.292011216168 - Exchange-Corr. energy = -9.311464381623 - Nuclear repulsion energy = 15.671225480351 + Total DFT energy = -74.617955766653 + One electron energy = -132.148482311039 + Coulomb energy = 51.237119645413 + Exchange-Corr. energy = -9.304947036440 + Nuclear repulsion energy = 15.598353935413 - Numeric. integr. density = 9.999999224853 + Numeric. integr. density = 9.999998998581 Total iterative time = 0.2s @@ -11555,17 +12735,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.223018 -1.312785 -0.290706 0.101700 0.585371 0.118171 + 3 H 0.017488 -1.355352 -0.257901 -0.003153 0.554243 0.093039 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3629571023194049 1.9817983662279937E-002 - spring forces : 0.10301554563394888 0.60639587453299693 0.13428147285720521 - spring deriv : -0.62957102319404656 + spring length and energy : 1.3797814224676983 3.1825376854846564E-002 + spring forces : -1.0112041296776177E-002 0.78368851675453299 0.14912274281551968 + spring deriv : -0.79781422467698038 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -74.58863720 -1.9D-03 0.02102 0.00884 0.04217 0.11835 14.8 +@ 6 -74.58613039 -1.8D-03 0.22945 0.07877 0.07879 0.19993 14.9 @@ -11575,27 +12755,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 14.8 - Time prior to 1st pass: 14.8 + Time after variat. SCF: 14.9 + Time prior to 1st pass: 14.9 - Total DFT energy = -74.613605877285 - One electron energy = -132.197809170982 - Coulomb energy = 51.264876285009 - Exchange-Corr. energy = -9.307886405334 - Nuclear repulsion energy = 15.627213414022 + Total DFT energy = -74.605146042061 + One electron energy = -132.293383213637 + Coulomb energy = 51.305202996661 + Exchange-Corr. energy = -9.313251706009 + Nuclear repulsion energy = 15.696285880924 - Numeric. integr. density = 9.999998793212 + Numeric. integr. density = 9.999998209479 - Total iterative time = 0.2s + Total iterative time = 0.1s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3704165627579221 2.4792461553201736E-002 + spring length and energy : 1.3594990630171779 1.7700692499610395E-002 Line search: - step= 1.00 grad=-1.0D-03 hess= 8.6D-04 energy= -74.588813 mode=downhill - new step= 0.60 predicted energy= -74.588950 + step= 1.00 grad=-4.8D-03 hess= 3.5D-03 energy= -74.587445 mode=downhill + new step= 0.69 predicted energy= -74.587784 -------- Step 7 @@ -11611,7 +12791,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.20951909 -1.33058543 -0.22976482 + 3 H 1.0000 0.07564954 -1.33536643 -0.27348807 Atomic Mass ----------- @@ -11620,13 +12800,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6491090813 + Effective nuclear repulsion energy (a.u.) 15.6682854488 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0274930847 -0.8305207753 -0.8911104715 + 0.3126617125 -0.8353017780 -0.9348337171 NWChem DFT Module @@ -11639,13 +12819,13 @@ task dft optimize Time prior to 1st pass: 15.1 - Total DFT energy = -74.611068727035 - One electron energy = -132.229419266179 - Coulomb energy = 51.278954404634 - Exchange-Corr. energy = -9.309712946812 - Nuclear repulsion energy = 15.649109081323 + Total DFT energy = -74.608916882317 + One electron energy = -132.252247378119 + Coulomb energy = 51.285945119284 + Exchange-Corr. energy = -9.310900072307 + Nuclear repulsion energy = 15.668285448824 - Numeric. integr. density = 9.999999186974 + Numeric. integr. density = 9.999998440367 Total iterative time = 0.2s @@ -11658,17 +12838,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.209519 -1.330585 -0.229765 0.092594 0.579169 0.093416 + 3 H 0.075650 -1.335366 -0.273488 -0.027929 0.592542 0.105124 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3664361288403284 2.2068796076443391E-002 - spring forces : 0.10186818578287475 0.64693067520711645 0.11171166335812020 - spring deriv : -0.66436128840328124 + spring length and energy : 1.3651820659493232 2.1243508607109440E-002 + spring forces : -3.6119676554254868E-002 0.63758486687024918 0.13057977885511798 + spring deriv : -0.65182065949322965 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -74.58899993 -3.6D-04 0.06776 0.02360 0.02164 0.06094 15.4 +@ 7 -74.58767337 -1.5D-03 0.04504 0.01746 0.02115 0.05816 15.3 @@ -11678,27 +12858,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 15.4 + Time after variat. SCF: 15.3 Time prior to 1st pass: 15.4 - Total DFT energy = -74.609843478482 - One electron energy = -132.242178700859 - Coulomb energy = 51.285889876511 - Exchange-Corr. energy = -9.310460665453 - Nuclear repulsion energy = 15.656906011318 + Total DFT energy = -74.608062079829 + One electron energy = -132.264171176693 + Coulomb energy = 51.293187322057 + Exchange-Corr. energy = -9.311661240636 + Nuclear repulsion energy = 15.674583015443 - Numeric. integr. density = 9.999998917974 + Numeric. integr. density = 9.999999039316 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3641361782241548 2.0567246786002559E-002 + spring length and energy : 1.3627163647395959 1.9666712030749971E-002 Line search: - step= 1.00 grad=-3.5D-04 hess= 7.8D-05 energy= -74.589276 mode=downhill - new step= 2.26 predicted energy= -74.589401 + step= 1.00 grad=-8.7D-04 hess= 1.5D-04 energy= -74.588395 mode=downhill + new step= 2.90 predicted energy= -74.588938 -------- Step 8 @@ -11714,7 +12894,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.18958317 -1.33858833 -0.16637510 + 3 H 1.0000 -0.00613862 -1.35117277 -0.17247327 Atomic Mass ----------- @@ -11723,13 +12903,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6627247735 + Effective nuclear repulsion energy (a.u.) 15.6683453799 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0474290029 -0.8385236846 -0.8277207480 + 0.2308735497 -0.8511081207 -0.8338189238 NWChem DFT Module @@ -11738,17 +12918,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 15.6 - Time prior to 1st pass: 15.6 + Time after variat. SCF: 15.5 + Time prior to 1st pass: 15.5 - Total DFT energy = -74.608766581967 - One electron energy = -132.252065124921 - Coulomb energy = 51.291607495265 - Exchange-Corr. energy = -9.311033725798 - Nuclear repulsion energy = 15.662724773486 + Total DFT energy = -74.608513857650 + One electron energy = -132.258541662183 + Coulomb energy = 51.293088445517 + Exchange-Corr. energy = -9.311406020923 + Nuclear repulsion energy = 15.668345379939 - Numeric. integr. density = 9.999998499663 + Numeric. integr. density = 9.999999157271 Total iterative time = 0.2s @@ -11761,17 +12941,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.189583 -1.338588 -0.166375 0.084619 0.593264 0.071146 + 3 H -0.006139 -1.351173 -0.172473 0.004807 0.601418 0.070360 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3621457998726831 1.9310502209077752E-002 - spring forces : 8.6494394076793560E-002 0.61071026878462420 7.5906070744410359E-002 - spring deriv : -0.62145799872682872 + spring length and energy : 1.3621499803745492 1.9313100302784058E-002 + spring forces : 2.8008305748585000E-003 0.61649129970708416 7.8693321122203327E-002 + spring deriv : -0.62149980374548885 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -74.58945608 -4.6D-04 0.01745 0.00606 0.02231 0.06339 15.9 +@ 8 -74.58920076 -1.5D-03 0.01507 0.00578 0.04364 0.10101 15.8 @@ -11781,27 +12961,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 16.0 - Time prior to 1st pass: 16.0 + Time after variat. SCF: 15.8 + Time prior to 1st pass: 15.8 - Total DFT energy = -74.608332093174 - One electron energy = -132.255915476213 - Coulomb energy = 51.294438068626 - Exchange-Corr. energy = -9.311307962200 - Nuclear repulsion energy = 15.664453276614 + Total DFT energy = -74.610096677678 + One electron energy = -132.237088532311 + Coulomb energy = 51.284325165192 + Exchange-Corr. energy = -9.310164829861 + Nuclear repulsion energy = 15.652831519302 - Numeric. integr. density = 9.999998261151 + Numeric. integr. density = 9.999998546874 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3613649713740426 1.8828298558685147E-002 + spring length and energy : 1.3643710584965962 2.0718165859860901E-002 Line search: - step= 1.00 grad=-6.6D-05 hess= 1.9D-05 energy= -74.589504 mode=downhill - new step= 1.78 predicted energy= -74.589515 + step= 1.00 grad=-3.4D-04 hess= 1.6D-04 energy= -74.589379 mode=accept + new step= 1.00 predicted energy= -74.589379 -------- Step 9 @@ -11817,7 +12997,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.17853115 -1.34296984 -0.12982625 + 3 H 1.0000 -0.03942354 -1.35777030 -0.12811704 Atomic Mass ----------- @@ -11826,13 +13006,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6647503707 + Effective nuclear repulsion energy (a.u.) 15.6528315193 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0584810166 -0.8429051907 -0.7911718954 + 0.1975886304 -0.8577056522 -0.7894626911 NWChem DFT Module @@ -11840,21 +13020,10 @@ task dft optimize - Caching 1-el integrals - Time after variat. SCF: 16.2 - Time prior to 1st pass: 16.2 + The DFT is already converged - Total DFT energy = -74.608118818352 - One electron energy = -132.256520530042 - Coulomb energy = 51.294965340962 - Exchange-Corr. energy = -9.311313999963 - Nuclear repulsion energy = 15.664750370691 - - Numeric. integr. density = 9.999998087477 - - Total iterative time = 0.2s - + Total DFT energy = -74.610096677678 @@ -11864,17 +13033,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.178531 -1.342970 -0.129826 0.079531 0.597496 0.057339 + 3 H -0.039424 -1.357770 -0.128117 0.018089 0.594784 0.053515 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3609908962754533 1.8599447142415373E-002 - spring forces : 8.0006229943445542E-002 0.60183307969866018 5.8179809203624214E-002 - spring deriv : -0.60990896275453066 + spring length and energy : 1.3643710584965962 2.0718165859860901E-002 + spring forces : 1.8600035219529396E-002 0.64059634660287845 6.0445650017970545E-002 + spring deriv : -0.64371058496595968 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -74.58951937 -6.3D-05 0.00434 0.00148 0.01281 0.03655 16.4 +@ 9 -74.58937851 -1.8D-04 0.04581 0.01545 0.01862 0.04436 16.0 @@ -11884,27 +13053,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 16.5 - Time prior to 1st pass: 16.5 + Time after variat. SCF: 16.0 + Time prior to 1st pass: 16.0 - Total DFT energy = -74.607814308238 - One electron energy = -132.259316767409 - Coulomb energy = 51.296247747707 - Exchange-Corr. energy = -9.311453475368 - Nuclear repulsion energy = 15.666708186832 + Total DFT energy = -74.608277863548 + One electron energy = -132.256050749447 + Coulomb energy = 51.294023938891 + Exchange-Corr. energy = -9.311261542970 + Nuclear repulsion energy = 15.665010489977 - Numeric. integr. density = 9.999998047972 + Numeric. integr. density = 9.999998293199 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3604866565214031 1.8293178085690823E-002 + spring length and energy : 1.3612794259693657 1.8775840235674687E-002 Line search: - step= 1.00 grad=-3.8D-06 hess= 2.0D-06 energy= -74.589521 mode=accept - new step= 1.00 predicted energy= -74.589521 + step= 1.00 grad=-2.0D-04 hess= 7.8D-05 energy= -74.589502 mode=downhill + new step= 1.29 predicted energy= -74.589509 -------- Step 10 @@ -11920,7 +13089,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.17716759 -1.34302142 -0.12581360 + 3 H 1.0000 -0.04337912 -1.35581152 -0.10320118 Atomic Mass ----------- @@ -11929,13 +13098,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6667081868 + Effective nuclear repulsion energy (a.u.) 15.6683583146 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0598445780 -0.8429567668 -0.7871592457 + 0.1936330514 -0.8557468697 -0.7645468348 NWChem DFT Module @@ -11943,10 +13112,21 @@ task dft optimize + Caching 1-el integrals + Time after variat. SCF: 16.2 + Time prior to 1st pass: 16.2 - The DFT is already converged - Total DFT energy = -74.607814308238 + Total DFT energy = -74.607767469771 + One electron energy = -132.261256967855 + Coulomb energy = 51.296692965900 + Exchange-Corr. energy = -9.311561782448 + Nuclear repulsion energy = 15.668358314632 + + Numeric. integr. density = 9.999998224201 + + Total iterative time = 0.1s + @@ -11956,17 +13136,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.177168 -1.343021 -0.125814 0.079066 0.598981 0.055904 + 3 H -0.043379 -1.355812 -0.103201 0.019722 0.605434 0.044972 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3604866565214031 1.8293178085690823E-002 - spring forces : 7.8767955807244036E-002 0.59710159413423980 5.5936188054909068E-002 - spring deriv : -0.60486656521402837 + spring length and energy : 1.3604253413470744 1.8256109384552122E-002 + spring forces : 1.9267489145869676E-002 0.60220411505913496 4.5838361215257563E-002 + spring deriv : -0.60425341347074113 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -74.58952113 -1.8D-06 0.00188 0.00063 0.00141 0.00401 16.7 +@ 10 -74.58951136 -1.3D-04 0.00323 0.00112 0.00843 0.02492 16.5 @@ -11976,26 +13156,26 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 16.8 - Time prior to 1st pass: 16.8 + Time after variat. SCF: 16.5 + Time prior to 1st pass: 16.5 - Total DFT energy = -74.607974147764 - One electron energy = -132.257082868350 - Coulomb energy = 51.295507057420 - Exchange-Corr. energy = -9.311342530203 - Nuclear repulsion energy = 15.664944193368 + Total DFT energy = -74.608095403868 + One electron energy = -132.255779117570 + Coulomb energy = 51.294505642939 + Exchange-Corr. energy = -9.311235312222 + Nuclear repulsion energy = 15.664413382985 - Numeric. integr. density = 9.999997982347 + Numeric. integr. density = 9.999998036078 Total iterative time = 0.1s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3607502254374262 1.8452949453490356E-002 + spring length and energy : 1.3609500205346803 1.8574525015889576E-002 Line search: - step= 1.00 grad=-1.7D-06 hess= 1.7D-06 energy= -74.589521 mode=accept + step= 1.00 grad=-2.0D-05 hess= 1.1D-05 energy= -74.589521 mode=accept new step= 1.00 predicted energy= -74.589521 -------- @@ -12012,7 +13192,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.17536572 -1.34411284 -0.11936802 + 3 H 1.0000 -0.05161674 -1.35705363 -0.08902868 Atomic Mass ----------- @@ -12021,13 +13201,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6649441934 + Effective nuclear repulsion energy (a.u.) 15.6644133830 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0616464523 -0.8440481864 -0.7807136700 + 0.1853954260 -0.8569889835 -0.7503743304 NWChem DFT Module @@ -12038,7 +13218,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -74.607974147764 + Total DFT energy = -74.608095403868 @@ -12048,17 +13228,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.175366 -1.344113 -0.119368 0.078031 0.598413 0.053321 + 3 H -0.051617 -1.357054 -0.089029 0.022983 0.603681 0.039534 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3607502254374262 1.8452949453490356E-002 - spring forces : 7.8291421064214550E-002 0.60007454928912352 5.3291441648807711E-002 - spring deriv : -0.60750225437425920 + spring length and energy : 1.3609500205346803 1.8574525015889576E-002 + spring forces : 2.3116510979421179E-002 0.60775521202339677 3.9871412018210865E-002 + spring deriv : -0.60950020534680016 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -74.58952120 -6.8D-08 0.00166 0.00056 0.00226 0.00645 17.0 +@ 11 -74.58952088 -9.5D-06 0.00407 0.00136 0.00548 0.01417 16.7 @@ -12068,26 +13248,26 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 17.0 - Time prior to 1st pass: 17.0 + Time after variat. SCF: 16.7 + Time prior to 1st pass: 16.7 - Total DFT energy = -74.607896955648 - One electron energy = -132.257439134560 - Coulomb energy = 51.295043347030 - Exchange-Corr. energy = -9.311293164075 - Nuclear repulsion energy = 15.665791995956 + Total DFT energy = -74.607924943061 + One electron energy = -132.257293091096 + Coulomb energy = 51.295025585861 + Exchange-Corr. energy = -9.311293959143 + Nuclear repulsion energy = 15.665636521317 - Numeric. integr. density = 9.999998013123 + Numeric. integr. density = 9.999998029755 Total iterative time = 0.1s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606224124644857 1.8375384465070980E-002 + spring length and energy : 1.3606685886156613 1.8403388223081588E-002 Line search: - step= 1.00 grad=-7.2D-07 hess= 3.5D-07 energy= -74.589522 mode=accept + step= 1.00 grad=-1.2D-06 hess= 5.2D-07 energy= -74.589522 mode=accept new step= 1.00 predicted energy= -74.589522 -------- @@ -12104,7 +13284,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.17621839 -1.34359791 -0.12241356 + 3 H 1.0000 -0.05132700 -1.35683245 -0.08826244 Atomic Mass ----------- @@ -12113,13 +13293,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657919960 + Effective nuclear repulsion energy (a.u.) 15.6656365213 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0607937754 -0.8435332613 -0.7837592091 + 0.1856851688 -0.8567677970 -0.7496080868 NWChem DFT Module @@ -12130,7 +13310,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -74.607896955648 + Total DFT energy = -74.607924943061 @@ -12140,18 +13320,18 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.176218 -1.343598 -0.122414 0.078522 0.598687 0.054541 + 3 H -0.051327 -1.356832 -0.088262 0.022878 0.604459 0.039281 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606224124644857 1.8375384465070980E-002 - spring forces : 7.8513951413717337E-002 0.59863887305864294 5.4541254091760479E-002 - spring deriv : -0.60622412464485409 + spring length and energy : 1.3606685886156613 1.8403388223081588E-002 + spring forces : 2.2885342880686835E-002 0.60497545277640508 3.9353869960256277E-002 + spring deriv : -0.60668588615661045 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -74.58952157 -3.7D-07 0.00005 0.00002 0.00107 0.00305 17.3 - ok ok ok +@ 12 -74.58952155 -6.8D-07 0.00052 0.00017 0.00028 0.00077 16.9 + NWChem DFT Module @@ -12160,26 +13340,26 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 17.3 - Time prior to 1st pass: 17.3 + Time after variat. SCF: 16.9 + Time prior to 1st pass: 16.9 - Total DFT energy = -74.607899095996 - One electron energy = -132.257717888942 - Coulomb energy = 51.295385038210 - Exchange-Corr. energy = -9.311335716046 - Nuclear repulsion energy = 15.665769470783 + Total DFT energy = -74.607899422322 + One electron energy = -132.257804294987 + Coulomb energy = 51.295486112461 + Exchange-Corr. energy = -9.311348311361 + Nuclear repulsion energy = 15.665767071565 - Numeric. integr. density = 9.999998012427 + Numeric. integr. density = 9.999998022680 Total iterative time = 0.1s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606259366932103 1.8377520999645555E-002 + spring length and energy : 1.3606264734294793 1.8377846402476628E-002 Line search: - step= 1.00 grad=-4.8D-10 hess=-3.3D-09 energy= -74.589522 mode=accept + step= 1.00 grad=-4.9D-08 hess= 2.7D-08 energy= -74.589522 mode=accept new step= 1.00 predicted energy= -74.589522 -------- @@ -12196,7 +13376,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.17619807 -1.34361088 -0.12233965 + 3 H 1.0000 -0.05152215 -1.35682262 -0.08764847 Atomic Mass ----------- @@ -12205,13 +13385,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657694708 + Effective nuclear repulsion energy (a.u.) 15.6657670716 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0608141027 -0.8435462273 -0.7836853042 + 0.1854900245 -0.8567579670 -0.7489941226 NWChem DFT Module @@ -12222,7 +13402,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -74.607899095996 + Total DFT energy = -74.607899422322 @@ -12232,17 +13412,109 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.176198 -1.343611 -0.122340 0.078510 0.598681 0.054511 + 3 H -0.051522 -1.356823 -0.087648 0.022957 0.604566 0.039054 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606259366932103 1.8377520999645555E-002 - spring forces : 7.8509255082488988E-002 0.59867790105251117 5.4511353410673716E-002 - spring deriv : -0.60625936693210036 + spring length and energy : 1.3606264734294793 1.8377846402476628E-002 + spring forces : 2.2957116060702894E-002 0.60456982091378564 3.9054199671496731E-002 + spring deriv : -0.60626473429479022 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -74.58952157 -3.8D-09 0.00000 0.00000 0.00003 0.00007 17.5 +@ 13 -74.58952158 -2.1D-08 0.00000 0.00000 0.00021 0.00061 17.1 + ok ok + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 + + + Total DFT energy = -74.607899223205 + One electron energy = -132.257823174036 + Coulomb energy = 51.295506812149 + Exchange-Corr. energy = -9.311350839856 + Nuclear repulsion energy = 15.665767978537 + + Numeric. integr. density = 9.999998022614 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606261449724553 1.8377647271105652E-002 + Line search: + step= 1.00 grad=-3.8D-12 hess=-1.1D-11 energy= -74.589522 mode=accept + new step= 1.00 predicted energy= -74.589522 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.05152417 -1.35682259 -0.08764262 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657679785 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1854880017 -0.8567579386 -0.7489882739 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -74.607899223205 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.051524 -1.356823 -0.087643 0.022958 0.604567 0.039052 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606261449724553 1.8377647271105652E-002 + spring forces : 2.2957898540040850E-002 0.60456667882226922 3.9051391454715589E-002 + spring deriv : -0.60626144972454998 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -74.58952158 -1.5D-11 0.00000 0.00000 0.00000 0.00001 17.3 ok ok ok ok @@ -12253,7 +13525,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -74.58952157 -3.8D-09 0.00000 0.00000 0.00003 0.00007 17.5 +@ 14 -74.58952158 -1.5D-11 0.00000 0.00000 0.00000 0.00001 17.3 ok ok ok ok @@ -12267,7 +13539,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.17619807 -1.34361088 -0.12233965 + 3 H 1.0000 -0.05152417 -1.35682259 -0.08764262 Atomic Mass ----------- @@ -12276,13 +13548,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657694708 + Effective nuclear repulsion energy (a.u.) 15.6657679785 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0608141027 -0.8435462273 -0.7836853042 + 0.1854880017 -0.8567579386 -0.7489882739 ============================================================================== internuclear distances @@ -12320,14 +13592,14 @@ task dft optimize spring parameters (i,j,k,r0): 1 3 5.000 1.300 spring length : 1.361 spring energy : 0.018 - spring forces : 0.079 0.599 0.055 + spring forces : 0.023 0.605 0.039 Total energy with constraints : -74.589522 Energy contribution from constraints : 0.018378 Total energy without constraints : -74.607899 -------------------------------------- - Task times cpu: 6.5s wall: 6.6s + Task times cpu: 5.2s wall: 5.2s NWChem Input Module @@ -12342,6 +13614,9 @@ task dft optimize no bondings springs found no bondings springs found no dihedral springs found + + Deleted DRIVER restart files + NWChem Constraints Module ------------------------- General Information @@ -12360,10 +13635,10 @@ task dft optimize ---------------------------- - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 + 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 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 @@ -12384,7 +13659,7 @@ task dft optimize ------------------- - Using old Hessian from previous optimization + Using diagonal initial Hessian -------- Step 0 @@ -12400,7 +13675,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.17619807 -1.34361088 -0.12233965 + 3 H 1.0000 -0.05152417 -1.35682259 -0.08764262 Atomic Mass ----------- @@ -12409,13 +13684,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657694708 + Effective nuclear repulsion energy (a.u.) 15.6657679785 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0608141027 -0.8435462273 -0.7836853042 + 0.1854880017 -0.8567579386 -0.7489882739 NWChem DFT Module @@ -12424,17 +13699,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 17.5 - Time prior to 1st pass: 17.5 + Time after variat. SCF: 17.3 + Time prior to 1st pass: 17.3 - Total DFT energy = -74.607899096333 - One electron energy = -132.257821948239 - Coulomb energy = 51.295503875579 - Exchange-Corr. energy = -9.311350494456 - Nuclear repulsion energy = 15.665769470783 + Total DFT energy = -74.607899223218 + One electron energy = -132.257846896041 + Coulomb energy = 51.295533908805 + Exchange-Corr. energy = -9.311354214520 + Nuclear repulsion energy = 15.665767978537 - Numeric. integr. density = 9.999998012436 + Numeric. integr. density = 9.999998022616 Total iterative time = 0.1s @@ -12446,14 +13721,14 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 -1.276363 -2.692948 3.561501 - 3 H -0.176198 -1.343611 -0.122340 0.078510 0.598681 0.054511 + 2 H 0.237012 0.500065 -0.661346 -1.276365 -2.692947 3.561501 + 3 H -0.051524 -1.356823 -0.087643 0.022958 0.604567 0.039052 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606259366932103 1.8377520999645555E-002 - spring forces : 7.8509255082488988E-002 0.59867790105251117 5.4511353410673716E-002 - spring deriv : -0.60625936693210036 + spring length and energy : 1.3606261449724553 1.8377647271105652E-002 + spring forces : 2.2957898540040850E-002 0.60456667882226922 3.9051391454715589E-002 + spring deriv : -0.60626144972454998 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 spring length and energy : 0.86233258762594323 3.5084334687672438 @@ -12462,12 +13737,16 @@ task dft optimize @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -71.08108811 0.0D+00 9.98579 4.34018 0.00000 0.00000 17.7 +@ 0 -71.08108811 0.0D+00 9.98579 4.34018 0.00000 0.00000 17.5 - Restricting large step in mode 5 eval= 1.0D+00 step= 3.6D+00 new= 3.0D-01 - Restricting large step in mode 6 eval= 1.0D+00 step= 7.6D+00 new= 3.0D-01 - Restricting large step in mode 7 eval= 1.0D+00 step=-1.0D+01 new=-3.0D-01 + Restricting large step in mode 1 eval= 3.6D-02 step=-2.0D+01 new=-3.0D-01 + Restricting large step in mode 2 eval= 1.2D-01 step=-2.7D+00 new=-3.0D-01 + Restricting large step in mode 3 eval= 1.9D-01 step=-9.4D-01 new=-3.0D-01 + Restricting large step in mode 4 eval= 2.0D-01 step=-2.7D+00 new=-3.0D-01 + Restricting large step in mode 5 eval= 6.9D-01 step= 5.3D+00 new= 3.0D-01 + Restricting large step in mode 9 eval= 1.1D+00 step=-1.1D+01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.52 NWChem DFT Module ----------------- @@ -12475,30 +13754,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 17.7 - Time prior to 1st pass: 17.7 + Time after variat. SCF: 17.5 + Time prior to 1st pass: 17.5 - Total DFT energy = -75.622095372728 - One electron energy = -127.950940122108 - Coulomb energy = 49.207316728908 - Exchange-Corr. energy = -9.050536433840 - Nuclear repulsion energy = 12.172064454311 + Total DFT energy = -75.278697019185 + One electron energy = -130.428283668264 + Coulomb energy = 50.396027664927 + Exchange-Corr. energy = -9.198388349298 + Nuclear repulsion energy = 13.951947333449 - Numeric. integr. density = 9.999999846511 + Numeric. integr. density = 9.999999297540 - Total iterative time = 0.3s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606261800675985 1.8377668547944228E-002 + spring length and energy : 1.2965392785473764 5.9882964863255787E-005 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.3611285661838324 0.57416924328312779 + spring length and energy : 1.1019008382252125 1.7886130365785200 Line search: - step= 1.00 grad=-6.3D+00 hess= 2.4D+00 energy= -75.029548 mode=downhill - new step= 1.33 predicted energy= -75.285317 + step= 0.52 grad=-5.4D+00 hess= 1.5D+00 energy= -73.490024 mode=downhill + new step= 1.82 predicted energy= -75.952189 -------- Step 1 @@ -12513,8 +13792,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.63523328 0.89828576 -1.05956676 - 3 H 1.0000 -0.17619664 -1.34361187 -0.12233440 + 2 H 1.0000 -0.05867677 0.55780208 -1.69926340 + 3 H 1.0000 -0.21695611 -1.02377532 -0.77596962 Atomic Mass ----------- @@ -12523,13 +13802,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.5074611640 + Effective nuclear repulsion energy (a.u.) 11.1552692161 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4590366401 -0.4453261099 -1.1819011636 + -0.2756328868 -0.4659732348 -2.4752330172 NWChem DFT Module @@ -12538,17 +13817,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 18.0 - Time prior to 1st pass: 18.0 + Time after variat. SCF: 17.7 + Time prior to 1st pass: 17.7 - Total DFT energy = -75.694181539107 - One electron energy = -126.921464092111 - Coulomb energy = 48.710444695140 - Exchange-Corr. energy = -8.990623306139 - Nuclear repulsion energy = 11.507461164003 + Total DFT energy = -75.640670996124 + One electron energy = -126.072894035563 + Coulomb energy = 48.216548526950 + Exchange-Corr. energy = -8.939594703611 + Nuclear repulsion energy = 11.155269216099 - Numeric. integr. density = 9.999999528248 + Numeric. integr. density = 10.000001002050 Total iterative time = 0.2s @@ -12560,28 +13839,31 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.635233 0.898286 -1.059567 -0.116713 -0.149517 0.200582 - 3 H -0.176197 -1.343612 -0.122334 0.074464 0.623819 0.072993 + 2 H -0.058677 0.557802 -1.699263 -0.012767 -0.106777 0.037366 + 3 H -0.216956 -1.023775 -0.775970 0.143674 0.739671 0.403766 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606262597520369 1.8377716857607074E-002 - spring forces : 7.8509018729422536E-002 0.59868139128906628 5.4509291450840998E-002 - spring deriv : -0.60626259752036615 + spring length and energy : 1.3028103120967005 3.9489270404298508E-005 + spring forces : 4.6799935890729409E-003 2.2084014354551703E-002 1.6738559617845278E-002 + spring deriv : -2.8103120967002404E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.5274555132064040 0.14885799961432775 - spring forces : 0.71757245510927237 1.0147218959208395 -1.1969081994429742 - spring deriv : 1.7254448679359635 + spring length and energy : 1.7894362866747866 3.9994246870872704E-002 + spring forces : 2.9326736783392364E-002 -0.27879029550918288 0.84929432534133542 + spring deriv : -0.89436286674786203 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.52694582 -4.4D+00 1.39749 0.66712 0.22991 0.39822 18.4 +@ 1 -75.60063726 -4.5D+00 0.81193 0.39082 0.44474 1.03792 18.0 - Restricting large step in mode 1 eval= 5.0D-02 step=-3.2D-01 new=-3.0D-01 - Restricting large step in mode 2 eval= 8.5D-01 step= 4.8D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.97 + Restricting large step in mode 1 eval= 3.9D-02 step= 7.9D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 1.1D-01 step= 1.7D+00 new= 3.0D-01 + Restricting large step in mode 3 eval= 1.7D-01 step=-1.9D+00 new=-3.0D-01 + Restricting large step in mode 4 eval= 2.0D-01 step= 3.7D-01 new= 3.0D-01 + Restricting large step in mode 5 eval= 7.0D-01 step=-1.1D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.73 NWChem DFT Module ----------------- @@ -12589,30 +13871,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 18.4 - Time prior to 1st pass: 18.4 + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 - Total DFT energy = -75.746575289190 - One electron energy = -125.724563639494 - Coulomb energy = 48.122659284590 - Exchange-Corr. energy = -8.922712927245 - Nuclear repulsion energy = 10.778041992959 + Total DFT energy = -75.782885287178 + One electron energy = -124.619750862703 + Coulomb energy = 47.500812066472 + Exchange-Corr. energy = -8.852959376008 + Nuclear repulsion energy = 10.189012885061 - Numeric. integr. density = 10.000000393395 + Numeric. integr. density = 10.000000325046 - Total iterative time = 0.3s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3938881941614114 4.4074965014454182E-002 + spring length and energy : 1.6340069542989459 0.55780322760028989 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7154351851006007 1.1912246954489626E-003 + spring length and energy : 1.6724611870528985 3.7919310926773416E-003 Line search: - step= 0.97 grad=-3.5D-01 hess= 1.7D-01 energy= -75.701309 mode=accept - new step= 0.97 predicted energy= -75.701309 + step= 0.73 grad=-5.2D-01 hess= 1.4D+00 energy= -75.221290 mode=bracket + new step= 0.18 predicted energy= -75.648475 -------- Step 2 @@ -12627,8 +13909,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93523328 0.98406568 -1.04865215 - 3 H 1.0000 -0.25695405 -1.31017002 -0.40044154 + 2 H 1.0000 0.00459961 0.58334202 -1.65547353 + 3 H 1.0000 -0.19437904 -1.07377212 -0.85118994 Atomic Mass ----------- @@ -12637,13 +13919,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.7780419930 + Effective nuclear repulsion energy (a.u.) 10.8781003174 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6782792276 -0.3261043419 -1.4490936805 + -0.1897794232 -0.4904301047 -2.5066634706 NWChem DFT Module @@ -12651,10 +13933,21 @@ task dft optimize + Caching 1-el integrals + Time after variat. SCF: 18.2 + Time prior to 1st pass: 18.2 - The DFT is already converged - Total DFT energy = -75.746575289190 + Total DFT energy = -75.697163423961 + One electron energy = -125.683240338093 + Coulomb energy = 48.023562334456 + Exchange-Corr. energy = -8.915585737697 + Nuclear repulsion energy = 10.878100317374 + + Numeric. integr. density = 9.999999782940 + + Total iterative time = 0.2s + @@ -12663,26 +13956,29 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.935233 0.984066 -1.048652 -0.037574 -0.030714 0.047973 - 3 H -0.256954 -1.310170 -0.400442 0.095062 0.516822 0.169413 + 2 H 0.004600 0.583342 -1.655474 -0.013979 -0.115374 0.053372 + 3 H -0.194379 -1.073772 -0.851190 0.091102 0.542479 0.281148 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3938881941614114 4.4074965014454182E-002 - spring forces : 0.17307666461976010 0.88249185288259147 0.26972559768963961 - spring deriv : -0.93888194161411143 + spring length and energy : 1.3839415086074056 3.5230884336435529E-002 + spring forces : 0.11789854961876653 0.65128512418217455 0.51628025891516660 + spring deriv : -0.83941508607405346 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7154351851006007 1.1912246954489626E-003 - spring forces : -8.4150651171819524E-002 -8.8544505055250716E-002 9.4355881856186818E-002 - spring deriv : -0.15435185100600268 + spring length and energy : 1.7552497430171021 1.5262670517278904E-002 + spring forces : -1.4478140119070246E-003 -0.18361772512414390 0.52109101431554106 + spring deriv : -0.55249743017101727 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.70130910 -1.7D-01 0.36567 0.13230 0.14238 0.30000 18.7 +@ 2 -75.64666987 -4.6D-02 0.46772 0.17994 0.04115 0.07522 18.5 - Restricting large step in mode 1 eval= 5.6D-02 step= 1.2D+00 new= 3.0D-01 + Restricting large step in mode 1 eval= 4.2D-02 step= 5.0D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 1.0D-01 step= 1.9D+00 new= 3.0D-01 + Restricting large step in mode 4 eval= 3.1D-01 step= 4.4D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.99 NWChem DFT Module ----------------- @@ -12690,30 +13986,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 18.7 - Time prior to 1st pass: 18.7 + Time after variat. SCF: 18.5 + Time prior to 1st pass: 18.5 - Total DFT energy = -75.707764214757 - One electron energy = -126.074191455521 - Coulomb energy = 48.304440112771 - Exchange-Corr. energy = -8.943306827256 - Nuclear repulsion energy = 11.005293955249 + Total DFT energy = -75.676949942866 + One electron energy = -126.848014255670 + Coulomb energy = 48.639549340193 + Exchange-Corr. energy = -8.986582087037 + Nuclear repulsion energy = 11.518097059648 - Numeric. integr. density = 9.999999404814 + Numeric. integr. density = 9.999999557689 - Total iterative time = 0.3s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3365033326245077 6.6624664634771479E-003 + spring length and energy : 1.3168338997917088 1.4169009109864295E-003 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7198950570955354 1.9790664841729806E-003 + spring length and energy : 1.6041060519129291 4.5978246398629623E-002 Line search: - step= 1.00 grad=-3.2D-02 hess= 3.4D-02 energy= -75.699123 mode=bracket - new step= 0.47 predicted energy= -75.708722 + step= 0.99 grad=-1.8D-01 hess= 2.0D-01 energy= -75.629555 mode=bracket + new step= 0.45 predicted energy= -75.687958 -------- Step 3 @@ -12728,8 +14024,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93655838 0.98163133 -1.05314328 - 3 H 1.0000 -0.20992111 -1.31582181 -0.26733882 + 2 H 1.0000 0.09604446 0.68980311 -1.52303850 + 3 H 1.0000 -0.24043270 -1.11266399 -0.71416222 Atomic Mass ----------- @@ -12738,13 +14034,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9169239561 + Effective nuclear repulsion energy (a.u.) 11.2290575398 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7266372606 -0.3341904858 -1.3204820946 + -0.1443882398 -0.4228608780 -2.2372007125 NWChem DFT Module @@ -12753,17 +14049,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 19.0 - Time prior to 1st pass: 19.0 + Time after variat. SCF: 18.7 + Time prior to 1st pass: 18.7 - Total DFT energy = -75.724632742767 - One electron energy = -125.938745293536 - Coulomb energy = 48.232560440206 - Exchange-Corr. energy = -8.935371845536 - Nuclear repulsion energy = 10.916923956099 + Total DFT energy = -75.688370879162 + One electron energy = -126.321712258824 + Coulomb energy = 48.358440237127 + Exchange-Corr. energy = -8.954156397255 + Nuclear repulsion energy = 11.229057539790 - Numeric. integr. density = 9.999999481683 + Numeric. integr. density = 10.000000525957 Total iterative time = 0.2s @@ -12775,25 +14071,28 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.936558 0.981631 -1.053143 -0.036404 -0.024990 0.046983 - 3 H -0.209921 -1.315822 -0.267339 0.089683 0.620883 0.141194 + 2 H 0.096044 0.689803 -1.523038 -0.019996 -0.113476 0.094925 + 3 H -0.240433 -1.112664 -0.714162 0.133310 0.628965 0.307225 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3590158043655471 1.7414325824562506E-002 - spring forces : 9.1159082938263497E-002 0.57140087938078254 0.11609295039740081 - spring deriv : -0.59015804365546876 + spring length and energy : 1.3438216785143977 9.6016975390960137E-003 + spring forces : 7.8404482653859839E-002 0.36283685814661520 0.23288645785445289 + spring deriv : -0.43821678514397444 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7175134374635035 1.5336024589401678E-003 - spring forces : -9.5500600930396237E-002 -0.10009667725741872 0.10738873126525286 - spring deriv : -0.17513437463503090 + spring length and energy : 1.6747235974250574 3.1944826356529290E-003 + spring forces : 1.4495874819123938E-002 0.10411115680025823 -0.22987037511606170 + spring deriv : 0.25276402574943013 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.70568481 -4.4D-03 0.07511 0.04198 0.04713 0.13310 19.3 +@ 3 -75.67557470 -2.9D-02 0.32480 0.16104 0.08141 0.13703 18.9 + Restricting large step in mode 2 eval= 1.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting large step in mode 3 eval= 2.0D-01 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.79 NWChem DFT Module ----------------- @@ -12801,30 +14100,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 19.4 - Time prior to 1st pass: 19.4 + Time after variat. SCF: 18.9 + Time prior to 1st pass: 18.9 - Total DFT energy = -75.725459635018 - One electron energy = -126.020241199089 - Coulomb energy = 48.268092960655 - Exchange-Corr. energy = -8.939917500369 - Nuclear repulsion energy = 10.966606103786 + Total DFT energy = -75.760186997525 + One electron energy = -125.628554401375 + Coulomb energy = 48.040826347392 + Exchange-Corr. energy = -8.915514844581 + Nuclear repulsion energy = 10.743055901039 - Numeric. integr. density = 9.999999863100 + Numeric. integr. density = 10.000000163207 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3610215636148941 1.8618156130032690E-002 + spring length and energy : 1.4322851647132466 8.7496824016053604E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.6986325472291850 9.3496354020536110E-006 + spring length and energy : 1.6919363968287200 3.2510848051941734E-004 Line search: - step= 1.00 grad=-3.2D-03 hess= 2.0D-03 energy= -75.706832 mode=downhill - new step= 0.78 predicted energy= -75.706929 + step= 0.79 grad=-5.5D-02 hess= 7.5D-02 energy= -75.672365 mode=bracket + new step= 0.37 predicted energy= -75.685690 -------- Step 4 @@ -12839,8 +14138,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.91022584 0.96709900 -1.06553024 - 3 H 1.0000 -0.21671078 -1.30716165 -0.30830175 + 2 H 1.0000 0.05314026 0.68107094 -1.53706645 + 3 H 1.0000 -0.26595360 -1.21801624 -0.57448022 Atomic Mass ----------- @@ -12849,13 +14148,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9566244743 + Effective nuclear repulsion energy (a.u.) 11.0485289767 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6935150613 -0.3400626508 -1.3738319897 + -0.2128133362 -0.5369453022 -2.1115466655 NWChem DFT Module @@ -12864,17 +14163,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 19.6 - Time prior to 1st pass: 19.6 + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 - Total DFT energy = -75.725199614813 - One electron energy = -126.003882728067 - Coulomb energy = 48.261072902272 - Exchange-Corr. energy = -8.939014263331 - Nuclear repulsion energy = 10.956624474313 + Total DFT energy = -75.719164672675 + One electron energy = -126.075798309228 + Coulomb energy = 48.248940573320 + Exchange-Corr. energy = -8.940835913457 + Nuclear repulsion energy = 11.048528976690 - Numeric. integr. density = 9.999999787314 + Numeric. integr. density = 10.000000022274 Total iterative time = 0.2s @@ -12886,25 +14185,26 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.910226 0.967099 -1.065530 -0.042076 -0.034062 0.054809 - 3 H -0.216711 -1.307162 -0.308302 0.094179 0.612778 0.157313 + 2 H 0.053140 0.681071 -1.537066 -0.012603 -0.088850 0.090264 + 3 H -0.265954 -1.218016 -0.574480 0.122422 0.575191 0.209638 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3603988797887068 1.8240123398653097E-002 - spring forces : 9.6215077357259274E-002 0.58035257552320219 0.13687956365281248 - spring deriv : -0.60398879788706505 + spring length and energy : 1.3727062281641531 2.6430978069289263E-002 + spring forces : 0.14086395554969255 0.64512977850941899 0.30427697299182438 + spring deriv : -0.72706228164152842 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7026879462166773 3.6125274318738173E-005 - spring forces : -1.4369268965372418E-002 -1.5267096368571020E-002 1.6820979883714088E-002 - spring deriv : -2.6879462166768953E-002 + spring length and energy : 1.6820388758284841 1.6130099075231349E-003 + spring forces : 5.6744159637622544E-003 7.2726022090359332E-002 -0.16413081631688017 + spring deriv : 0.17961124171516296 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.70692337 -1.2D-03 0.03799 0.02118 0.01782 0.04096 19.9 +@ 4 -75.69112068 -1.6D-02 0.25440 0.10819 0.06090 0.13968 19.4 + Restricting large step in mode 1 eval= 6.2D-02 step= 3.9D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -12912,30 +14212,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 19.9 - Time prior to 1st pass: 19.9 + Time after variat. SCF: 19.4 + Time prior to 1st pass: 19.4 - Total DFT energy = -75.729083520911 - One electron energy = -125.969457713064 - Coulomb energy = 48.241079389926 - Exchange-Corr. energy = -8.937021853021 - Nuclear repulsion energy = 10.936316655248 + Total DFT energy = -75.742747613871 + One electron energy = -125.609788735850 + Coulomb energy = 48.036971722307 + Exchange-Corr. energy = -8.915784484920 + Nuclear repulsion energy = 10.745853884591 - Numeric. integr. density = 10.000000122235 + Numeric. integr. density = 9.999999638888 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3653839268970822 2.1375289482414780E-002 + spring length and energy : 1.3862361421566356 3.7183361070297086E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7035194340340294 6.1932079599407838E-005 + spring length and energy : 1.7551429113706605 1.5203703372162361E-002 Line search: - step= 1.00 grad=-9.2D-04 hess= 2.0D-04 energy= -75.707646 mode=downhill - new step= 2.30 predicted energy= -75.707985 + step= 1.00 grad=-2.3D-02 hess= 2.4D-02 energy= -75.690361 mode=bracket + new step= 0.48 predicted energy= -75.696799 -------- Step 5 @@ -12950,8 +14250,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92069150 0.93878610 -1.08507662 - 3 H 1.0000 -0.23510392 -1.28715607 -0.42129006 + 2 H 1.0000 -0.08172479 0.78926058 -1.51290485 + 3 H 1.0000 -0.26827282 -1.24430199 -0.52833075 Atomic Mass ----------- @@ -12960,13 +14260,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.8979021232 + Effective nuclear repulsion energy (a.u.) 10.9286950435 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6855875810 -0.3483699638 -1.5063666716 + -0.3499976079 -0.4550414129 -2.0412355954 NWChem DFT Module @@ -12975,17 +14275,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 20.2 - Time prior to 1st pass: 20.2 + Time after variat. SCF: 19.6 + Time prior to 1st pass: 19.6 - Total DFT energy = -75.735464618358 - One electron energy = -125.905997662113 - Coulomb energy = 48.205917066119 - Exchange-Corr. energy = -8.933286145567 - Nuclear repulsion energy = 10.897902123202 + Total DFT energy = -75.730858504307 + One electron energy = -125.897997137735 + Coulomb energy = 48.169896261898 + Exchange-Corr. energy = -8.931452671937 + Nuclear repulsion energy = 10.928695043467 - Numeric. integr. density = 10.000000343631 + Numeric. integr. density = 9.999999530625 Total iterative time = 0.2s @@ -12997,25 +14297,26 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.920692 0.938786 -1.085077 -0.042320 -0.038380 0.053057 - 3 H -0.235104 -1.287156 -0.421290 0.099487 0.563369 0.190737 + 2 H -0.081725 0.789261 -1.512905 -0.001970 -0.069947 0.066490 + 3 H -0.268273 -1.244302 -0.528331 0.115206 0.561451 0.195520 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3746017262820969 2.7827087821344316E-002 - spring forces : 0.12759447265000060 0.69855917373962073 0.22864052081875794 - spring deriv : -0.74601726282096603 + spring length and energy : 1.3781839956666626 3.0563685892023379E-002 + spring forces : 0.15219042739842092 0.70588906527586526 0.29972056848457823 + spring deriv : -0.78183995666662343 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7048118512499368 1.1576956225757432E-004 - spring forces : -2.5986624526203629E-002 -2.6497346802583158E-002 3.0626413490796377E-002 - spring deriv : -4.8118512499364385E-002 + spring length and energy : 1.7083595252690138 3.4940831361636795E-004 + spring forces : 3.9990435558317295E-003 -3.8620932100427906E-002 7.4031057851823623E-002 + spring deriv : -8.3595252690134014E-002 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.70752176 -6.0D-04 0.13519 0.04878 0.04055 0.11299 20.5 +@ 5 -75.69994541 -8.8D-03 0.14444 0.06161 0.06083 0.13487 19.8 + Restricting large step in mode 1 eval= 5.0D-02 step= 4.0D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -13023,30 +14324,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 20.5 - Time prior to 1st pass: 20.5 + Time after variat. SCF: 19.8 + Time prior to 1st pass: 19.8 - Total DFT energy = -75.729593206167 - One electron energy = -125.956107657373 - Coulomb energy = 48.232086919132 - Exchange-Corr. energy = -8.936298307499 - Nuclear repulsion energy = 10.930725839572 + Total DFT energy = -75.728570501642 + One electron energy = -125.696989347006 + Coulomb energy = 48.081453193905 + Exchange-Corr. energy = -8.921384448818 + Nuclear repulsion energy = 10.808350100276 - Numeric. integr. density = 10.000000194416 + Numeric. integr. density = 9.999998932216 - Total iterative time = 0.2s + Total iterative time = 0.1s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3651269505434798 2.1207598435464124E-002 + spring length and energy : 1.3611611962745556 1.8703459648673385E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7070308900257436 2.4716707277047591E-004 + spring length and energy : 1.7714251496038982 2.5507759979695902E-002 Line search: - step= 1.00 grad=-1.3D-03 hess= 6.9D-04 energy= -75.708138 mode=accept - new step= 1.00 predicted energy= -75.708138 + step= 1.00 grad=-9.1D-03 hess= 2.5D-02 energy= -75.684359 mode=bracket + new step= 0.18 predicted energy= -75.700779 -------- Step 6 @@ -13061,8 +14362,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92426767 0.93984871 -1.08460506 - 3 H 1.0000 -0.22411819 -1.29047010 -0.38474608 + 2 H 1.0000 -0.11416274 0.83162010 -1.49681398 + 3 H 1.0000 -0.26163462 -1.24070456 -0.53170521 Atomic Mass ----------- @@ -13071,13 +14372,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9307258396 + Effective nuclear repulsion energy (a.u.) 10.9165595568 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7001494756 -0.3506213909 -1.4693511359 + -0.3757973524 -0.4090844517 -2.0285191890 NWChem DFT Module @@ -13085,10 +14386,21 @@ task dft optimize + Caching 1-el integrals + Time after variat. SCF: 20.0 + Time prior to 1st pass: 20.0 - The DFT is already converged - Total DFT energy = -75.729593206167 + Total DFT energy = -75.730570964286 + One electron energy = -125.878935175837 + Coulomb energy = 48.162406237848 + Exchange-Corr. energy = -8.930601583078 + Nuclear repulsion energy = 10.916559556780 + + Numeric. integr. density = 9.999999634181 + + Total iterative time = 0.2s + @@ -13097,23 +14409,23 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.924268 0.939849 -1.084605 -0.041172 -0.035750 0.052044 - 3 H -0.224118 -1.290470 -0.384746 0.098505 0.592420 0.184485 + 2 H -0.114163 0.831620 -1.496814 -0.000156 -0.065706 0.059533 + 3 H -0.261635 -1.240705 -0.531705 0.113464 0.567224 0.203718 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3651269505434798 2.1207598435464124E-002 - spring forces : 0.10692144340037113 0.61565250393114579 0.18355317500325152 - spring deriv : -0.65126950543479500 + spring length and energy : 1.3749585078811486 2.8093889518840880E-002 + spring forces : 0.14263514399214050 0.67639395414749826 0.28986932377861402 + spring deriv : -0.74958507881148329 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7070308900257436 2.4716707277047591E-004 - spring forces : -3.8068580729120866E-002 -3.8710330137694357E-002 4.4672530231794995E-002 - spring deriv : -7.0308900257431972E-002 + spring length and energy : 1.7161227258188811 1.2997114391540192E-003 + spring forces : 1.0725424584897751E-002 -7.8129510875437458E-002 0.14062351716878282 + spring deriv : -0.16122725818880745 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -75.70813844 -6.2D-04 0.02323 0.00872 0.01283 0.03654 20.8 +@ 6 -75.70117736 -1.2D-03 0.10917 0.05481 0.01878 0.04236 20.3 @@ -13123,30 +14435,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 20.8 - Time prior to 1st pass: 20.8 + Time after variat. SCF: 20.3 + Time prior to 1st pass: 20.3 - Total DFT energy = -75.729420608933 - One electron energy = -125.959160234192 - Coulomb energy = 48.231078100919 - Exchange-Corr. energy = -8.936493405217 - Nuclear repulsion energy = 10.935154929558 + Total DFT energy = -75.737177680353 + One electron energy = -125.820153696170 + Coulomb energy = 48.144989052917 + Exchange-Corr. energy = -8.927952184465 + Nuclear repulsion energy = 10.865939147364 - Numeric. integr. density = 10.000000069667 + Numeric. integr. density = 10.000000241972 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3642631768403535 2.0648779488072547E-002 + spring length and energy : 1.3775522920127907 3.0071789982185612E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7080434103685893 3.2348225178761793E-004 + spring length and energy : 1.7221261848343545 2.4478402766200144E-003 Line search: - step= 1.00 grad=-3.8D-04 hess= 7.3D-05 energy= -75.708448 mode=downhill - new step= 2.63 predicted energy= -75.708642 + step= 1.00 grad=-6.1D-03 hess= 2.6D-03 energy= -75.704658 mode=downhill + new step= 1.17 predicted energy= -75.704733 -------- Step 7 @@ -13161,8 +14473,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93442825 0.90093148 -1.11344079 - 3 H 1.0000 -0.22280984 -1.26592583 -0.45689419 + 2 H 1.0000 -0.14559383 0.94233306 -1.43614440 + 3 H 1.0000 -0.22391107 -1.28708111 -0.44032801 Atomic Mass ----------- @@ -13171,13 +14483,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9356159454 + Effective nuclear repulsion energy (a.u.) 10.8529715171 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7116184117 -0.3649943564 -1.5703349785 + -0.3695049037 -0.3447480556 -1.8764724069 NWChem DFT Module @@ -13186,19 +14498,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 21.1 - Time prior to 1st pass: 21.1 + Time after variat. SCF: 20.5 + Time prior to 1st pass: 20.5 - Total DFT energy = -75.729751542118 - One electron energy = -125.953332336307 - Coulomb energy = 48.224101840017 - Exchange-Corr. energy = -8.936136991189 - Nuclear repulsion energy = 10.935615945361 + Total DFT energy = -75.738414775783 + One electron energy = -125.802724216809 + Coulomb energy = 48.138381186658 + Exchange-Corr. energy = -8.927043262699 + Nuclear repulsion energy = 10.852971517068 - Numeric. integr. density = 9.999999695007 + Numeric. integr. density = 10.000000422701 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -13208,23 +14520,23 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.934428 0.900931 -1.113441 -0.041231 -0.039069 0.049600 - 3 H -0.222810 -1.265926 -0.456894 0.102838 0.587163 0.212855 + 2 H -0.145594 0.942333 -1.436144 0.003758 -0.048284 0.052553 + 3 H -0.223911 -1.287081 -0.440328 0.095302 0.563392 0.177344 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3641718156608669 2.0590109626061226E-002 - spring forces : 0.10481166520701751 0.59550240141961130 0.21492695796766068 - spring deriv : -0.64171815660866605 + spring length and energy : 1.3786234839530886 3.0908261144607728E-002 + spring forces : 0.12769743563816033 0.73402783485703571 0.25112093795357804 + spring deriv : -0.78623483953088380 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7101415346888871 5.1425362922945901E-004 - spring forces : -5.5413755724426979E-002 -5.3427319553517726E-002 6.6029612950773989E-002 - spring deriv : -0.10141534688886678 + spring length and energy : 1.7238619088601443 2.8469534722490803E-003 + spring forces : 2.0153277878469683E-002 -0.13043890217985601 0.19879287621504130 + spring deriv : -0.23861908860143943 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -75.70864718 -5.1D-04 0.01643 0.00916 0.03029 0.07215 21.4 +@ 7 -75.70465956 -3.5D-03 0.17064 0.08434 0.05662 0.11071 20.7 @@ -13234,30 +14546,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 21.4 - Time prior to 1st pass: 21.4 + Time after variat. SCF: 20.7 + Time prior to 1st pass: 20.7 - Total DFT energy = -75.729260789825 - One electron energy = -125.968419928164 - Coulomb energy = 48.231137897851 - Exchange-Corr. energy = -8.937002629595 - Nuclear repulsion energy = 10.945023870083 + Total DFT energy = -75.725291744228 + One electron energy = -125.984381179966 + Coulomb energy = 48.230950206460 + Exchange-Corr. energy = -8.937822930038 + Nuclear repulsion energy = 10.965962159316 - Numeric. integr. density = 9.999999654332 + Numeric. integr. density = 9.999999971359 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3636600479445742 2.0263008521527247E-002 + spring length and energy : 1.3576478231686249 1.6616357580405056E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7078969987359758 3.1181294517998372E-004 + spring length and energy : 1.7143545886282876 1.0302710734367612E-003 Line search: - step= 1.00 grad=-7.1D-05 hess= 3.2D-05 energy= -75.708686 mode=downhill - new step= 1.11 predicted energy= -75.708686 + step= 1.00 grad=-6.7D-03 hess= 3.7D-03 energy= -75.707645 mode=accept + new step= 1.00 predicted energy= -75.707645 -------- Step 8 @@ -13272,8 +14584,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92951393 0.89812257 -1.11599667 - 3 H 1.0000 -0.22245217 -1.26346742 -0.46215048 + 2 H 1.0000 -0.08548391 0.98667592 -1.39934799 + 3 H 1.0000 -0.21338531 -1.26900282 -0.43278883 Atomic Mass ----------- @@ -13282,13 +14594,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9460562642 + Effective nuclear repulsion energy (a.u.) 10.9659621593 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7070617677 -0.3653448456 -1.5781471468 + -0.2988692139 -0.2823268969 -1.8321368177 NWChem DFT Module @@ -13296,21 +14608,10 @@ task dft optimize - Caching 1-el integrals - Time after variat. SCF: 21.6 - Time prior to 1st pass: 21.6 + The DFT is already converged - Total DFT energy = -75.729206836067 - One electron energy = -125.970137578292 - Coulomb energy = 48.231983508384 - Exchange-Corr. energy = -8.937109030382 - Nuclear repulsion energy = 10.946056264224 - - Numeric. integr. density = 9.999999650040 - - Total iterative time = 0.1s - + Total DFT energy = -75.725291744228 @@ -13319,23 +14620,23 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.929514 0.898123 -1.115997 -0.042278 -0.040646 0.050902 - 3 H -0.222452 -1.263467 -0.462150 0.103372 0.587981 0.215354 + 2 H -0.085484 0.986676 -1.399348 0.002333 -0.050264 0.057327 + 3 H -0.213385 -1.269003 -0.432789 0.101787 0.614674 0.198779 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3636047601731243 2.0227827583403100E-002 - spring forces : 0.10376185995409781 0.58933896689834220 0.21556811030883705 - spring deriv : -0.63604760173123998 + spring length and energy : 1.3576478231686249 1.6616357580405056E-002 + spring forces : 9.0606696370467948E-002 0.53883819318155945 0.18376882148439466 + spring deriv : -0.57647823168624601 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7076501036037917 2.9262042574370001E-004 - spring forces : -4.1641305045374270E-002 -4.0235003106791976E-002 4.9995547341623620E-002 - spring deriv : -7.6501036037912584E-002 + spring length and energy : 1.7143545886282876 1.0302710734367612E-003 + spring forces : 7.1577160017766575E-003 -8.2616087928305548E-002 0.11716983650153147 + spring deriv : -0.14354588628287202 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868639 -3.9D-05 0.00136 0.00062 0.00284 0.00526 21.8 +@ 8 -75.70764512 -3.0D-03 0.07584 0.03456 0.02873 0.06011 21.0 @@ -13345,30 +14646,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 21.9 - Time prior to 1st pass: 21.9 + Time after variat. SCF: 21.0 + Time prior to 1st pass: 21.0 - Total DFT energy = -75.729184271416 - One electron energy = -125.969584562023 - Coulomb energy = 48.231094446845 - Exchange-Corr. energy = -8.937024872196 - Nuclear repulsion energy = 10.946330715958 + Total DFT energy = -75.731957890540 + One electron energy = -125.971407518545 + Coulomb energy = 48.228809360107 + Exchange-Corr. energy = -8.936949921968 + Nuclear repulsion energy = 10.947590189867 - Numeric. integr. density = 9.999999634156 + Numeric. integr. density = 9.999999650743 - Total iterative time = 0.1s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3635555347763841 2.0196530003560698E-002 + spring length and energy : 1.3690605352554777 2.3846787648865182E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7077542122240112 3.0063903607499629E-004 + spring length and energy : 1.7006516907258020 2.1235040104792343E-006 Line search: - step= 1.00 grad=-1.3D-06 hess= 6.1D-07 energy= -75.708687 mode=accept - new step= 1.00 predicted energy= -75.708687 + step= 1.00 grad=-2.4D-03 hess= 1.9D-03 energy= -75.708109 mode=downhill + new step= 0.62 predicted energy= -75.708391 -------- Step 9 @@ -13383,8 +14684,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92979774 0.89666604 -1.11709025 - 3 H 1.0000 -0.22229408 -1.26259859 -0.46445003 + 2 H 1.0000 -0.05872177 0.97573681 -1.39785910 + 3 H 1.0000 -0.20251236 -1.29060817 -0.39301814 Atomic Mass ----------- @@ -13393,50 +14694,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9463307160 + Effective nuclear repulsion energy (a.u.) 10.9568434841 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7075036547 -0.3659325521 -1.5815402845 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -75.729184271416 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.929798 0.896666 -1.117090 -0.042289 -0.040774 0.050813 - 3 H -0.222294 -1.262599 -0.464450 0.103489 0.587846 0.216254 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3635555347763841 2.0196530003560698E-002 - spring forces : 0.10361161716073768 0.58849915994003965 0.21648088047312250 - spring deriv : -0.63555534776383871 - adding spring # 2 - spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7077542122240112 3.0063903607499629E-004 - spring forces : -4.2218306016660691E-002 -4.0713931268119334E-002 5.0722491650927140E-002 - spring deriv : -7.7542122240108480E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -75.70868710 -7.1D-07 0.00065 0.00024 0.00103 0.00230 22.1 - ok ok + -0.2612341266 -0.3148713589 -1.7908772399 NWChem DFT Module @@ -13445,30 +14709,78 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 22.1 - Time prior to 1st pass: 22.1 + Time after variat. SCF: 21.2 + Time prior to 1st pass: 21.2 - Total DFT energy = -75.729139228927 - One electron energy = -125.970130535120 - Coulomb energy = 48.231441321365 - Exchange-Corr. energy = -8.937069234800 - Nuclear repulsion energy = 10.946619219628 + Total DFT energy = -75.729215743194 + One electron energy = -125.979984715264 + Coulomb energy = 48.231426112232 + Exchange-Corr. energy = -8.937500624231 + Nuclear repulsion energy = 10.956843484069 - Numeric. integr. density = 9.999999632211 + Numeric. integr. density = 9.999999714102 + + Total iterative time = 0.2s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.058722 0.975737 -1.397859 0.001945 -0.050892 0.063961 + 3 H -0.202512 -1.290608 -0.393018 0.093647 0.602195 0.176619 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3642375014239789 2.0632282945978304E-002 + spring forces : 9.5356476356906916E-002 0.60770535863133479 0.18505944565766289 + spring deriv : -0.64237501423978660 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7057316957765392 1.6426168237396123E-004 + spring forces : 1.9732018495785398E-003 -3.2787258157300755E-002 4.6971649156342811E-002 + spring deriv : -5.7316957765387588E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -75.70841920 -7.7D-04 0.01810 0.00895 0.01827 0.03977 21.5 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.5 + Time prior to 1st pass: 21.5 + + + Total DFT energy = -75.730426490516 + One electron energy = -125.955420128229 + Coulomb energy = 48.223273776049 + Exchange-Corr. energy = -8.936197252562 + Nuclear repulsion energy = 10.937917114225 + + Numeric. integr. density = 9.999999622572 Total iterative time = 0.1s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3634827036742196 2.0150268328943732E-002 + spring length and energy : 1.3654663352697045 2.1429205268226611E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7077696559633753 3.0183776894603310E-004 + spring length and energy : 1.7083373973823712 3.4756097555781954E-004 Line search: - step= 1.00 grad=-5.5D-08 hess= 3.4D-08 energy= -75.708687 mode=accept - new step= 1.00 predicted energy= -75.708687 + step= 1.00 grad=-4.2D-04 hess= 1.9D-04 energy= -75.708650 mode=accept + new step= 1.00 predicted energy= -75.708650 -------- Step 10 @@ -13483,8 +14795,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92983045 0.89655409 -1.11717649 - 3 H 1.0000 -0.22221222 -1.26255895 -0.46438314 + 2 H 1.0000 -0.05671509 1.00776714 -1.37826175 + 3 H 1.0000 -0.19593226 -1.30056416 -0.36693558 Atomic Mass ----------- @@ -13493,13 +14805,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9466192196 + Effective nuclear repulsion energy (a.u.) 10.9379171142 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7076182243 -0.3660048655 -1.5815596326 + -0.2526473476 -0.2927970207 -1.7451973284 NWChem DFT Module @@ -13510,7 +14822,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -75.729139228927 + Total DFT energy = -75.730426490516 @@ -13519,23 +14831,434 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.929830 0.896554 -1.117176 -0.042285 -0.040769 0.050806 - 3 H -0.222212 -1.262559 -0.464383 0.103495 0.588051 0.216297 + 2 H -0.056715 1.007767 -1.378262 0.002402 -0.046723 0.062089 + 3 H -0.195932 -1.300564 -0.366936 0.090273 0.600384 0.167989 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3634827036742196 2.0150268328943732E-002 - spring forces : 0.10346029717305683 0.58783771622562486 0.21621321159998330 - spring deriv : -0.63482703674219376 + spring length and energy : 1.3654663352697045 2.1429205268226611E-002 + spring forces : 9.3938360925279962E-002 0.62354645707073730 0.17592471567615303 + spring deriv : -0.65466335269704246 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7077696559633753 3.0183776894603310E-004 - spring forces : -4.2303495895571294E-002 -4.0789557220451640E-002 5.0826977440071593E-002 - spring deriv : -7.7696559633748663E-002 + spring length and energy : 1.7083373973823712 3.4756097555781954E-004 + spring forces : 2.7679323420368059E-003 -4.9183230142624927E-002 6.7264908640716117E-002 + spring deriv : -8.3373973823708258E-002 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -75.70868712 -2.0D-08 0.00021 0.00008 0.00006 0.00011 22.3 +@ 10 -75.70864972 -2.3D-04 0.02316 0.00847 0.01576 0.03203 21.7 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.7 + Time prior to 1st pass: 21.7 + + + Total DFT energy = -75.729332020992 + One electron energy = -125.965801018322 + Coulomb energy = 48.228993465925 + Exchange-Corr. energy = -8.936822156308 + Nuclear repulsion energy = 10.944297687713 + + Numeric. integr. density = 9.999999617937 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3637067203563089 2.0292731092784552E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7084407642299362 3.5623250392681700E-004 + Line search: + step= 1.00 grad=-5.8D-05 hess= 2.5D-05 energy= -75.708683 mode=downhill + new step= 1.17 predicted energy= -75.708684 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.05168292 1.01725340 -1.37163355 + 3 H 1.0000 -0.19707010 -1.29928303 -0.36317653 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9453785522 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2487530178 -0.2820296337 -1.7348100787 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.9 + Time prior to 1st pass: 21.9 + + + Total DFT energy = -75.729142389453 + One electron energy = -125.966886504127 + Coulomb energy = 48.229201556210 + Exchange-Corr. energy = -8.936835993719 + Nuclear repulsion energy = 10.945378552184 + + Numeric. integr. density = 9.999999618144 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.051683 1.017253 -1.371634 0.002293 -0.046180 0.061843 + 3 H -0.197070 -1.299283 -0.363177 0.091811 0.605584 0.168942 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3634039041593247 2.0100275313223968E-002 + spring forces : 9.1645721926539594E-002 0.60422019070251987 0.16889206335542606 + spring deriv : -0.63403904159324398 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7084654488844515 3.5831912407627270E-004 + spring forces : 2.5608895334876371E-003 -5.0404921168670798E-002 6.7964463128187894E-002 + spring deriv : -8.4654488844511100E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -75.70868380 -3.4D-05 0.00612 0.00252 0.00443 0.00949 22.1 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.1 + Time prior to 1st pass: 22.1 + + + Total DFT energy = -75.729154087320 + One electron energy = -125.970082974515 + Coulomb energy = 48.231430211494 + Exchange-Corr. energy = -8.937071515537 + Nuclear repulsion energy = 10.946570191238 + + Numeric. integr. density = 9.999999633683 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635059131902016 2.0165005050606970E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077713316697531 3.0196797960651000E-004 + Line search: + step= 1.00 grad=-6.5D-06 hess= 3.1D-06 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.04887707 1.01714810 -1.37094993 + 3 H 1.0000 -0.19667543 -1.30022657 -0.36038593 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465701912 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2455525029 -0.2830784707 -1.7313358526 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.729154087320 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.048877 1.017148 -1.370950 0.002217 -0.046294 0.062338 + 3 H -0.196675 -1.300227 -0.360386 0.091592 0.605550 0.167797 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635059131902016 2.0165005050606970E-002 + spring forces : 9.1602485001632455E-002 0.60558648750627775 0.16785139827679108 + spring deriv : -0.63505913190201380 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077713316697531 3.0196797960651000E-004 + spring forces : 2.2241848880113001E-003 -4.6286028394483071E-002 6.2386025431816455E-002 + spring deriv : -7.7713316697527457E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -75.70868711 -3.3D-06 0.00005 0.00003 0.00138 0.00281 22.3 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.3 + Time prior to 1st pass: 22.3 + + + Total DFT energy = -75.729152112679 + One electron energy = -125.970129675433 + Coulomb energy = 48.231519088557 + Exchange-Corr. energy = -8.937078076508 + Nuclear repulsion energy = 10.946536550704 + + Numeric. integr. density = 9.999999635806 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635031427611686 2.0163245702726616E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077684185291622 3.0174163222111954E-004 + Line search: + step= 1.00 grad=-2.4D-08 hess= 1.3D-08 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.04873224 1.01740297 -1.37076232 + 3 H 1.0000 -0.19663293 -1.30030479 -0.36011632 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465365507 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2453651657 -0.2829018199 -1.7308786435 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.729152112679 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.048732 1.017403 -1.370762 0.002216 -0.046269 0.062341 + 3 H -0.196633 -1.300305 -0.360116 0.091576 0.605573 0.167715 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635031427611686 2.0163245702726616E-002 + spring forces : 9.1578879333939836E-002 0.60559772896108155 0.16771885282117904 + spring deriv : -0.63503142761168307 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077684185291622 3.0174163222111954E-004 + spring forces : 2.2167666557541591E-003 -4.6280350389951749E-002 6.2354212029337844E-002 + spring deriv : -7.7684185291617691E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -75.70868713 -1.1D-08 0.00002 0.00001 0.00015 0.00027 22.5 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.5 + Time prior to 1st pass: 22.5 + + + Total DFT energy = -75.729150594557 + One electron energy = -125.970212647991 + Coulomb energy = 48.231597403903 + Exchange-Corr. energy = -8.937088200842 + Nuclear repulsion energy = 10.946552850374 + + Numeric. integr. density = 9.999999635663 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635009208039377 2.0161834714739670E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077670382367809 3.0163441485805075E-004 + Line search: + step= 1.00 grad=-1.4D-10 hess= 5.4D-11 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.04873131 1.01739165 -1.37076903 + 3 H 1.0000 -0.19663680 -1.30029811 -0.36012993 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465528504 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2453681077 -0.2829064531 -1.7308989573 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.729150594557 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.048731 1.017392 -1.370769 0.002216 -0.046270 0.062340 + 3 H -0.196637 -1.300298 -0.360130 0.091578 0.605577 0.167721 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635009208039377 2.0161834714739670E-002 + spring forces : 9.1577625584029945E-002 0.60557441414714719 0.16771959252730165 + spring deriv : -0.63500920803937433 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077670382367809 3.0163441485805075E-004 + spring forces : 2.2163324622531365E-003 -4.6271650072165653E-002 6.2343488570794865E-002 + spring deriv : -7.7670382367804880E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -75.70868713 -8.3D-11 0.00000 0.00000 0.00001 0.00001 22.7 ok ok ok ok @@ -13546,7 +15269,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -75.70868712 -2.0D-08 0.00021 0.00008 0.00006 0.00011 22.3 +@ 14 -75.70868713 -8.3D-11 0.00000 0.00000 0.00001 0.00001 22.7 ok ok ok ok @@ -13559,8 +15282,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92983045 0.89655409 -1.11717649 - 3 H 1.0000 -0.22221222 -1.26255895 -0.46438314 + 2 H 1.0000 -0.04873131 1.01739165 -1.37076903 + 3 H 1.0000 -0.19663680 -1.30029811 -0.36012993 Atomic Mass ----------- @@ -13569,13 +15292,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9466192196 + Effective nuclear repulsion energy (a.u.) 10.9465528504 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7076182243 -0.3660048655 -1.5815596326 + -0.2453681077 -0.2829064531 -1.7308989573 ============================================================================== internuclear distances @@ -13583,7 +15306,7 @@ task dft optimize center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ 2 H | 1 O | 1.70777 | 1.70777 - 3 H | 1 O | 1.36348 | 1.36348 + 3 H | 1 O | 1.36350 | 1.36350 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -13611,22 +15334,22 @@ task dft optimize spring # : 1 spring parameters (i,j,k,r0): 1 3 5.000 1.300 - spring length : 1.363 + spring length : 1.364 spring energy : 0.020 - spring forces : 0.103 0.588 0.216 + spring forces : 0.092 0.606 0.168 spring # : 2 spring parameters (i,j,k,r0): 1 2 5.000 1.700 spring length : 1.708 spring energy : 0.000 - spring forces : -0.042 -0.041 0.051 + spring forces : 0.002 -0.046 0.062 Total energy with constraints : -75.708687 - Energy contribution from constraints : 0.020452 - Total energy without constraints : -75.729139 + Energy contribution from constraints : 0.020463 + Total energy without constraints : -75.729151 -------------------------------------- - Task times cpu: 4.8s wall: 4.9s + Task times cpu: 5.4s wall: 5.4s NWChem Input Module @@ -13715,6 +15438,9 @@ task dft optimize no bondings springs found no bondings springs found no dihedral springs found + + Deleted DRIVER restart files + NWChem Constraints Module ------------------------- General Information @@ -13732,10 +15458,10 @@ task dft optimize ---------------------------- - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 + 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 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 @@ -13756,7 +15482,7 @@ task dft optimize ------------------- - Using old Hessian from previous optimization + Using diagonal initial Hessian -------- Step 0 @@ -13796,19 +15522,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 22.4 - Time prior to 1st pass: 22.4 + Time after variat. SCF: 22.7 + Time prior to 1st pass: 22.7 - Total DFT energy = -74.004244571335 - One electron energy = -135.564551690295 - Coulomb energy = 52.878333890389 - Exchange-Corr. energy = -9.506169581744 + Total DFT energy = -74.004244573981 + One electron energy = -135.564757155553 + Coulomb energy = 52.878568611476 + Exchange-Corr. energy = -9.506198840218 Nuclear repulsion energy = 18.188142810314 - Numeric. integr. density = 9.999999722581 + Numeric. integr. density = 9.999999733359 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -13819,22 +15545,23 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.085182 -0.917691 -0.308941 -0.238388 2.867066 0.883998 + 3 H 0.085182 -0.917691 -0.308941 -0.238388 2.867064 0.883998 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 spring length and energy : 0.97203740890387968 0.53779730579240592 - spring forces : 0.28740128375943069 -3.0962620688856561 -1.0423568576651012 + spring forces : 0.28740128375943069 -3.0962620688856566 -1.0423568576651012 spring deriv : 3.2796259109612058 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -73.46644727 0.0D+00 5.96333 2.09626 0.00000 0.00000 22.7 +@ 0 -73.46644727 0.0D+00 5.96333 2.09625 0.00000 0.00000 23.0 - Restricting large step in mode 8 eval= 2.1D+00 step= 4.4D-01 new= 3.0D-01 - Restricting large step in mode 9 eval= 1.7D+01 step=-3.6D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.92 + Restricting large step in mode 1 eval= 1.5D-01 step=-2.9D+00 new=-3.0D-01 + Restricting large step in mode 2 eval= 2.0D-01 step= 1.6D+00 new= 3.0D-01 + Restricting large step in mode 9 eval= 1.1D+00 step=-6.0D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.68 NWChem DFT Module ----------------- @@ -13842,27 +15569,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 22.7 - Time prior to 1st pass: 22.7 + Time after variat. SCF: 23.0 + Time prior to 1st pass: 23.0 - Total DFT energy = -74.566571599636 - One electron energy = -132.657856941604 - Coulomb energy = 51.474491847429 - Exchange-Corr. energy = -9.333845723812 - Nuclear repulsion energy = 15.950639218351 + Total DFT energy = -74.475933748392 + One electron energy = -133.290038774812 + Coulomb energy = 51.763814877047 + Exchange-Corr. energy = -9.368573426824 + Nuclear repulsion energy = 16.418863576198 - Numeric. integr. density = 10.000000401820 + Numeric. integr. density = 9.999997172900 - Total iterative time = 0.3s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3108388415858661 5.8740243461746799E-004 + spring length and energy : 1.2314596553316386 2.3488894236289075E-002 Line search: - step= 0.92 grad=-2.1D+00 hess= 1.0D+00 energy= -74.565984 mode=downhill - new step= 1.04 predicted energy= -74.580239 + step= 0.68 grad=-2.1D+00 hess= 9.6D-01 energy= -74.452445 mode=downhill + new step= 1.10 predicted energy= -74.621615 -------- Step 1 @@ -13878,7 +15605,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.38765855 -1.25595864 -0.33559281 + 3 H 1.0000 0.29620886 -1.12952243 -0.79491459 Atomic Mass ----------- @@ -13887,13 +15614,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.7322410993 + Effective nuclear repulsion energy (a.u.) 15.5516641382 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6246707163 -0.7558939900 -0.9969384580 + 0.5332210276 -0.6294577847 -1.4562602383 NWChem DFT Module @@ -13902,17 +15629,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 23.0 - Time prior to 1st pass: 23.0 + Time after variat. SCF: 23.2 + Time prior to 1st pass: 23.2 - Total DFT energy = -74.598669187577 - One electron energy = -132.333659006776 - Coulomb energy = 51.317770762650 - Exchange-Corr. energy = -9.315022042746 - Nuclear repulsion energy = 15.732241099294 + Total DFT energy = -74.605972115158 + One electron energy = -131.997362591819 + Coulomb energy = 51.132403745187 + Exchange-Corr. energy = -9.292677406728 + Nuclear repulsion energy = 15.551664138201 - Numeric. integr. density = 10.000000419740 + Numeric. integr. density = 10.000002855804 Total iterative time = 0.2s @@ -13925,19 +15652,22 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.387659 -1.255959 -0.335593 -0.168108 0.600611 0.125396 + 3 H 0.296209 -1.129522 -0.794915 -0.085653 0.466649 0.227338 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3565890264120832 1.6011589551337118E-002 - spring forces : -0.16170866258444830 0.52391310312235495 0.13998985623464302 - spring deriv : -0.56589026412082966 + spring length and energy : 1.4126039149416090 6.3398208300885245E-002 + spring forces : -0.23611910356372171 0.90038436689843515 0.63365600036208425 + spring deriv : -1.1260391494160871 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -74.58265760 -1.1D+00 0.07670 0.02611 0.15152 0.33827 23.3 +@ 1 -74.54257391 -1.1D+00 0.43374 0.20436 0.19020 0.48597 23.5 + Restricting large step in mode 1 eval= 1.5D-01 step= 1.2D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 2.0D-01 step=-9.4D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.79 NWChem DFT Module ----------------- @@ -13945,27 +15675,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 23.3 - Time prior to 1st pass: 23.3 + Time after variat. SCF: 23.5 + Time prior to 1st pass: 23.5 - Total DFT energy = -74.615859395241 - One electron energy = -132.163577103650 - Coulomb energy = 51.240562432974 - Exchange-Corr. energy = -9.305610010602 - Nuclear repulsion energy = 15.612765286038 + Total DFT energy = -74.576960726028 + One electron energy = -132.533857696897 + Coulomb energy = 51.410725005018 + Exchange-Corr. energy = -9.326200156788 + Nuclear repulsion energy = 15.872372122640 - Numeric. integr. density = 9.999998068089 + Numeric. integr. density = 10.000001147851 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3793529529380633 3.1484455699952202E-002 + spring length and energy : 1.3294312673550028 4.3309974906081987E-003 Line search: - step= 1.00 grad=-5.5D-03 hess= 3.8D-03 energy= -74.584375 mode=downhill - new step= 0.72 predicted energy= -74.584665 + step= 0.79 grad=-1.3D-01 hess= 1.1D-01 energy= -74.572630 mode=downhill + new step= 0.57 predicted energy= -74.578446 -------- Step 2 @@ -13981,7 +15711,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.40165542 -1.28919771 -0.24129994 + 3 H 1.0000 0.20697809 -1.19542465 -0.58103664 Atomic Mass ----------- @@ -13990,13 +15720,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6512344535 + Effective nuclear repulsion energy (a.u.) 15.8134121552 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6386675916 -0.7891330584 -0.9026455872 + 0.4439902552 -0.6953599997 -1.2423822947 NWChem DFT Module @@ -14005,17 +15735,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 23.6 - Time prior to 1st pass: 23.6 + Time after variat. SCF: 23.7 + Time prior to 1st pass: 23.7 - Total DFT energy = -74.610646350870 - One electron energy = -132.219361081225 - Coulomb energy = 51.266220713177 - Exchange-Corr. energy = -9.308740436300 - Nuclear repulsion energy = 15.651234453478 + Total DFT energy = -74.582750078807 + One electron energy = -132.433538417068 + Coulomb energy = 51.357112945604 + Exchange-Corr. energy = -9.319736762538 + Nuclear repulsion energy = 15.813412155195 - Numeric. integr. density = 9.999998429177 + Numeric. integr. density = 9.999998544926 Total iterative time = 0.2s @@ -14028,17 +15758,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.401655 -1.289198 -0.241300 -0.162263 0.561236 0.080845 + 3 H 0.206978 -1.195425 -0.581037 -0.086341 0.630701 0.242663 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3717082301362773 2.5710351346386346E-002 - spring forces : -0.20997176201836482 0.67394861335790945 0.12614338125950678 - spring deriv : -0.71708230136277029 + spring length and energy : 1.3451704736976158 1.0201858470334873E-002 + spring forces : -6.9502701227472360E-002 0.40142047980085793 0.19511058998739955 + spring deriv : -0.45170473697615510 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -74.58493600 -2.3D-03 0.11271 0.04350 0.03365 0.09429 23.9 +@ 2 -74.57254822 -3.0D-02 0.22928 0.07825 0.08031 0.21388 23.9 @@ -14048,27 +15778,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 23.9 - Time prior to 1st pass: 23.9 + Time after variat. SCF: 24.0 + Time prior to 1st pass: 24.0 - Total DFT energy = -74.611336988092 - One electron energy = -132.220203542853 - Coulomb energy = 51.268859143745 - Exchange-Corr. energy = -9.308947944606 - Nuclear repulsion energy = 15.648955355623 + Total DFT energy = -74.595566675992 + One electron energy = -132.336417193929 + Coulomb energy = 51.314763882927 + Exchange-Corr. energy = -9.314701407531 + Nuclear repulsion energy = 15.740788042540 - Numeric. integr. density = 9.999997977199 + Numeric. integr. density = 9.999999765808 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3705982032807444 2.4920531532346385E-002 + spring length and energy : 1.3576911707423616 1.6641355908121422E-002 Line search: - step= 1.00 grad=-1.8D-03 hess= 3.3D-04 energy= -74.586416 mode=downhill - new step= 2.74 predicted energy= -74.587414 + step= 1.00 grad=-7.1D-03 hess= 7.6D-04 energy= -74.578925 mode=restrict + new step= 4.00 predicted energy= -74.588909 -------- Step 3 @@ -14084,7 +15814,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.36243837 -1.32301391 -0.08906794 + 3 H 1.0000 0.31632907 -1.38360164 -0.23554596 Atomic Mass ----------- @@ -14093,13 +15823,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6190495106 + Effective nuclear repulsion energy (a.u.) 15.3550610336 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5994505443 -0.8229492584 -0.7504135882 + 0.5533412381 -0.8835369883 -0.8968916106 NWChem DFT Module @@ -14108,17 +15838,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 24.1 - Time prior to 1st pass: 24.1 + Time after variat. SCF: 24.2 + Time prior to 1st pass: 24.2 - Total DFT energy = -74.615283372925 - One electron energy = -132.180986045096 - Coulomb energy = 51.253509983598 - Exchange-Corr. energy = -9.306856822023 - Nuclear repulsion energy = 15.619049510596 + Total DFT energy = -74.645816119819 + One electron energy = -131.769174357499 + Coulomb energy = 51.051262750793 + Exchange-Corr. energy = -9.282965546753 + Nuclear repulsion energy = 15.355061033640 - Numeric. integr. density = 9.999999201551 + Numeric. integr. density = 9.999998487503 Total iterative time = 0.2s @@ -14131,19 +15861,21 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.362438 -1.323014 -0.089068 -0.146512 0.554908 0.027129 + 3 H 0.316329 -1.383602 -0.235546 -0.087673 0.414837 0.055388 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3746492187487418 2.7862529298987321E-002 - spring forces : -0.19681924026573175 0.71845204804853668 4.8367626526732543E-002 - spring deriv : -0.74649218748741530 + spring length and energy : 1.4387145208480843 9.6208591470567650E-002 + spring forces : -0.30499056260911311 1.3340077932429275 0.22710304643016999 + spring deriv : -1.3871452084808400 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -74.58742084 -2.5D-03 0.16354 0.05747 0.05360 0.15223 24.4 +@ 3 -74.54960753 2.3D-02 0.91917 0.32000 0.13611 0.34549 24.4 + Restricting large step in mode 2 eval= 6.5D-01 step=-3.3D-01 new=-3.0D-01 + Restricting overall step due to uphill motion. alpha= 0.50 NWChem DFT Module ----------------- @@ -14151,27 +15883,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 24.5 - Time prior to 1st pass: 24.5 + Time after variat. SCF: 24.4 + Time prior to 1st pass: 24.4 - Total DFT energy = -74.603985408010 - One electron energy = -132.310221398297 - Coulomb energy = 51.316677668032 - Exchange-Corr. energy = -9.314377747360 - Nuclear repulsion energy = 15.703936069614 + Total DFT energy = -74.619537045863 + One electron energy = -132.106313978879 + Coulomb energy = 51.210280921577 + Exchange-Corr. energy = -9.302103184472 + Nuclear repulsion energy = 15.578599195910 - Numeric. integr. density = 9.999999307768 + Numeric. integr. density = 9.999999150514 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3553757126589148 1.5332347762413316E-002 + spring length and energy : 1.3889371899888208 3.9549118815537763E-002 Line search: - step= 1.00 grad=-3.7D-03 hess= 2.4D-03 energy= -74.588653 mode=downhill - new step= 0.75 predicted energy= -74.588804 + step= 0.50 grad=-1.1D-01 hess= 1.0D-01 energy= -74.579988 mode=accept + new step= 0.50 predicted energy= -74.579988 -------- Step 4 @@ -14187,7 +15919,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.33241860 -1.31628299 -0.08173712 + 3 H 1.0000 0.21397728 -1.32241041 -0.36686638 Atomic Mass ----------- @@ -14196,13 +15928,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6830660493 + Effective nuclear repulsion energy (a.u.) 15.5785991959 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5694307688 -0.8162183430 -0.7430827682 + 0.4509894507 -0.8223457628 -1.0282120307 NWChem DFT Module @@ -14210,71 +15942,61 @@ task dft optimize + + The DFT is already converged + + Total DFT energy = -74.619537045863 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.213977 -1.322410 -0.366866 -0.074582 0.528542 0.119097 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3889371899888208 3.9549118815537763E-002 + spring forces : -0.13701510911244141 0.84677310803621475 0.23491389846569369 + spring deriv : -0.88937189988820498 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -74.57998793 -3.0D-02 0.31823 0.11479 0.05913 0.13132 24.7 + + + Restricting overall step due to uphill motion. alpha= 0.90 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals Time after variat. SCF: 24.7 Time prior to 1st pass: 24.7 - Total DFT energy = -74.606828961035 - One electron energy = -132.278347066924 - Coulomb energy = 51.300955630161 - Exchange-Corr. energy = -9.312503573543 - Nuclear repulsion energy = 15.683066049271 + Total DFT energy = -74.610730643094 + One electron energy = -132.210246870162 + Coulomb energy = 51.260230394252 + Exchange-Corr. energy = -9.308081587489 + Nuclear repulsion energy = 15.647367420305 - Numeric. integr. density = 9.999999293579 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.332419 -1.316283 -0.081737 -0.145298 0.595152 0.027421 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3600676450337594 1.8040609899508460E-002 - spring forces : -0.14681330348316207 0.58133887589253697 3.6099352993256409E-002 - spring deriv : -0.60067645033759165 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -74.58878835 -1.4D-03 0.01381 0.00546 0.01054 0.03002 25.0 - - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 25.0 - Time prior to 1st pass: 25.0 - - - Total DFT energy = -74.608698146027 - One electron energy = -132.255850763450 - Coulomb energy = 51.292193297718 - Exchange-Corr. energy = -9.311255182251 - Nuclear repulsion energy = 15.666214501956 - - Numeric. integr. density = 9.999999027363 + Numeric. integr. density = 9.999999282846 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3623233349951951 1.9420990424616379E-002 + spring length and energy : 1.3736977678062656 2.7156804898131014E-002 Line search: - step= 1.00 grad=-6.6D-04 hess= 1.7D-04 energy= -74.589277 mode=downhill - new step= 1.93 predicted energy= -74.589425 + step= 0.90 grad=-5.6D-03 hess= 1.8D-03 energy= -74.583574 mode=downhill + new step= 1.55 predicted energy= -74.584332 -------- Step 5 @@ -14290,7 +16012,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.28851067 -1.33583343 0.02624370 + 3 H 1.0000 0.21742265 -1.29400894 -0.36803103 Atomic Mass ----------- @@ -14299,13 +16021,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6397963398 + Effective nuclear repulsion energy (a.u.) 15.6975571919 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5255228409 -0.8357687845 -0.6351019474 + 0.4544348239 -0.7939442944 -1.0293766803 NWChem DFT Module @@ -14314,19 +16036,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 25.2 - Time prior to 1st pass: 25.2 + Time after variat. SCF: 24.9 + Time prior to 1st pass: 24.9 - Total DFT energy = -74.611624877915 - One electron energy = -132.217952826307 - Coulomb energy = 51.275580341122 - Exchange-Corr. energy = -9.309048732520 - Nuclear repulsion energy = 15.639796339790 + Total DFT energy = -74.604035646997 + One electron energy = -132.285623052873 + Coulomb energy = 51.296453534223 + Exchange-Corr. energy = -9.312423320273 + Nuclear repulsion energy = 15.697557191927 - Numeric. integr. density = 9.999998331086 + Numeric. integr. density = 9.999999384638 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -14337,17 +16059,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.288511 -1.335833 0.026244 -0.123867 0.576743 -0.012647 + 3 H 0.217423 -1.294009 -0.368031 -0.087636 0.594158 0.138458 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3668862805106536 2.2368872602749050E-002 - spring forces : -0.14117784295997621 0.65366761733161738 -1.2841914349329207E-002 - spring deriv : -0.66886280510653373 + spring length and energy : 1.3627834008970403 1.9708777140992242E-002 + spring forces : -0.10016656819283704 0.59614963217482808 0.16955181359729468 + spring deriv : -0.62783400897040043 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -74.58925601 -4.7D-04 0.07692 0.02628 0.03940 0.10798 25.5 +@ 5 -74.58432687 -4.3D-03 0.03109 0.01119 0.00954 0.02840 25.1 @@ -14357,27 +16079,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 25.6 - Time prior to 1st pass: 25.6 + Time after variat. SCF: 25.1 + Time prior to 1st pass: 25.1 - Total DFT energy = -74.608071183957 - One electron energy = -132.260886541366 - Coulomb energy = 51.295541683347 - Exchange-Corr. energy = -9.311548668882 - Nuclear repulsion energy = 15.668822342943 + Total DFT energy = -74.605623497842 + One electron energy = -132.277272009531 + Coulomb energy = 51.294324852329 + Exchange-Corr. energy = -9.312102187532 + Nuclear repulsion energy = 15.689425846891 - Numeric. integr. density = 9.999998651545 + Numeric. integr. density = 9.999998333277 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3610529657113504 1.8637323110756457E-002 + spring length and energy : 1.3632161903517981 1.9981433612973679E-002 Line search: - step= 1.00 grad=-4.4D-04 hess= 2.6D-04 energy= -74.589434 mode=downhill - new step= 0.84 predicted energy= -74.589441 + step= 1.00 grad=-1.5D-03 hess= 1.4D-04 energy= -74.585642 mode=restrict + new step= 4.00 predicted energy= -74.587947 -------- Step 6 @@ -14393,7 +16115,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.29203168 -1.33028772 0.00459311 + 3 H 1.0000 0.01748829 -1.35535169 -0.25790063 Atomic Mass ----------- @@ -14402,13 +16124,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6642095054 + Effective nuclear repulsion energy (a.u.) 15.5983539354 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5290438497 -0.8302230728 -0.6567525399 + 0.2545004602 -0.8552870384 -0.9192462788 NWChem DFT Module @@ -14417,17 +16139,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 25.8 - Time prior to 1st pass: 25.8 + Time after variat. SCF: 25.3 + Time prior to 1st pass: 25.3 - Total DFT energy = -74.608641812516 - One electron energy = -132.253992483888 - Coulomb energy = 51.292281677781 - Exchange-Corr. energy = -9.311140511796 - Nuclear repulsion energy = 15.664209505387 + Total DFT energy = -74.617955766652 + One electron energy = -132.148482311053 + Coulomb energy = 51.237119645422 + Exchange-Corr. energy = -9.304947036441 + Nuclear repulsion energy = 15.598353935420 - Numeric. integr. density = 9.999998599286 + Numeric. integr. density = 9.999998998581 Total iterative time = 0.2s @@ -14440,17 +16162,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.292032 -1.330288 0.004593 -0.128146 0.590442 -0.004837 + 3 H 0.017488 -1.355352 -0.257901 -0.003153 0.554243 0.093039 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3619724754927269 1.9202938593483036E-002 - spring forces : -0.13288026328252117 0.60530755784068890 -2.0899570736027263E-003 - spring deriv : -0.61972475492726664 + spring length and energy : 1.3797814224660927 3.1825376853565596E-002 + spring forces : -1.0112041297776590E-002 0.78368851673867035 0.14912274281291454 + spring deriv : -0.79781422466092433 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -74.58943887 -1.8D-04 0.01487 0.00528 0.00754 0.02165 26.1 +@ 6 -74.58613039 -1.8D-03 0.22945 0.07877 0.07879 0.19993 25.6 @@ -14460,27 +16182,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 26.1 - Time prior to 1st pass: 26.1 + Time after variat. SCF: 25.6 + Time prior to 1st pass: 25.6 - Total DFT energy = -74.608194147686 - One electron energy = -132.258114983097 - Coulomb energy = 51.295307342755 - Exchange-Corr. energy = -9.311437521945 - Nuclear repulsion energy = 15.666051014600 + Total DFT energy = -74.605146042061 + One electron energy = -132.293383213636 + Coulomb energy = 51.305202996660 + Exchange-Corr. energy = -9.313251706009 + Nuclear repulsion energy = 15.696285880924 - Numeric. integr. density = 9.999998351503 + Numeric. integr. density = 9.999998209479 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3611544323613323 1.8699322987183652E-002 + spring length and energy : 1.3594990630171051 1.7700692499567062E-002 Line search: - step= 1.00 grad=-7.5D-05 hess= 1.9D-05 energy= -74.589495 mode=downhill - new step= 2.00 predicted energy= -74.589514 + step= 1.00 grad=-4.8D-03 hess= 3.5D-03 energy= -74.587445 mode=downhill + new step= 0.69 predicted energy= -74.587784 -------- Step 7 @@ -14496,7 +16218,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.26995393 -1.33307153 0.03596631 + 3 H 1.0000 0.07564954 -1.33536643 -0.27348807 Atomic Mass ----------- @@ -14505,13 +16227,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6666948297 + Effective nuclear repulsion energy (a.u.) 15.6682854488 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5069661027 -0.8330068771 -0.6253793357 + 0.3126617125 -0.8353017780 -0.9348337171 NWChem DFT Module @@ -14520,17 +16242,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 26.3 - Time prior to 1st pass: 26.3 + Time after variat. SCF: 25.8 + Time prior to 1st pass: 25.8 - Total DFT energy = -74.607884517365 - One electron energy = -132.259537053004 - Coulomb energy = 51.296460319512 - Exchange-Corr. energy = -9.311502613529 - Nuclear repulsion energy = 15.666694829655 + Total DFT energy = -74.608916882317 + One electron energy = -132.252247378125 + Coulomb energy = 51.285945119285 + Exchange-Corr. energy = -9.310900072307 + Nuclear repulsion energy = 15.668285448830 - Numeric. integr. density = 9.999998119080 + Numeric. integr. density = 9.999998440367 Total iterative time = 0.2s @@ -14543,18 +16265,18 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.269954 -1.333072 0.035966 -0.120098 0.594382 -0.016548 + 3 H 0.075650 -1.335366 -0.273488 -0.027929 0.592542 0.105124 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606058936893444 1.8365371749420396E-002 - spring forces : -0.12024642420567441 0.59379421790757936 -1.6020587807040944E-002 - spring deriv : -0.60605893689344104 + spring length and energy : 1.3651820659479592 2.1243508606220346E-002 + spring forces : -3.6119676552794737E-002 0.63758486685722404 0.13057977885103131 + spring deriv : -0.65182065947958945 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -74.58951915 -8.0D-05 0.00059 0.00027 0.01282 0.03137 26.6 - ok +@ 7 -74.58767337 -1.5D-03 0.04504 0.01746 0.02115 0.05816 26.0 + NWChem DFT Module @@ -14563,27 +16285,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 26.6 - Time prior to 1st pass: 26.6 + Time after variat. SCF: 26.0 + Time prior to 1st pass: 26.0 - Total DFT energy = -74.607979199116 - One electron energy = -132.257232450704 - Coulomb energy = 51.295340703737 - Exchange-Corr. energy = -9.311335762405 - Nuclear repulsion energy = 15.665248310256 + Total DFT energy = -74.608062079828 + One electron energy = -132.264171176693 + Coulomb energy = 51.293187322056 + Exchange-Corr. energy = -9.311661240636 + Nuclear repulsion energy = 15.674583015444 - Numeric. integr. density = 9.999998029945 + Numeric. integr. density = 9.999999039316 - Total iterative time = 0.1s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3607581274165050 1.8457750235801141E-002 + spring length and energy : 1.3627163647392013 1.9666712030502506E-002 Line search: - step= 1.00 grad=-4.6D-06 hess= 2.3D-06 energy= -74.589521 mode=accept - new step= 1.00 predicted energy= -74.589521 + step= 1.00 grad=-8.7D-04 hess= 1.5D-04 energy= -74.588395 mode=downhill + new step= 2.90 predicted energy= -74.588938 -------- Step 8 @@ -14599,7 +16321,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.26587091 -1.33385106 0.04262261 + 3 H 1.0000 -0.00613862 -1.35117277 -0.17247327 Atomic Mass ----------- @@ -14608,13 +16330,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6652483103 + Effective nuclear repulsion energy (a.u.) 15.6683453800 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5028830787 -0.8337864116 -0.6187230407 + 0.2308735499 -0.8511081206 -0.8338189241 NWChem DFT Module @@ -14622,10 +16344,21 @@ task dft optimize + Caching 1-el integrals + Time after variat. SCF: 26.2 + Time prior to 1st pass: 26.2 - The DFT is already converged - Total DFT energy = -74.607979199116 + Total DFT energy = -74.608513857644 + One electron energy = -132.258541662270 + Coulomb energy = 51.293088445550 + Exchange-Corr. energy = -9.311406020928 + Nuclear repulsion energy = 15.668345380005 + + Numeric. integr. density = 9.999999157271 + + Total iterative time = 0.2s + @@ -14635,17 +16368,17 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.265871 -1.333851 0.042623 -0.118366 0.593951 -0.019025 + 3 H -0.006139 -1.351173 -0.172473 0.004807 0.601418 0.070360 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3607581274165050 1.8457750235801141E-002 - spring forces : -0.11871190201223414 0.59556721447828664 -1.9031081819883694E-002 - spring deriv : -0.60758127416504770 + spring length and energy : 1.3621499803677084 1.9313100298532532E-002 + spring forces : 2.8008304759751684E-003 0.61649129962358873 7.8693321239569389E-002 + spring deriv : -0.62149980367708135 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -74.58952145 -2.3D-06 0.00162 0.00055 0.00262 0.00666 26.8 +@ 8 -74.58920076 -1.5D-03 0.01507 0.00578 0.04364 0.10101 26.5 @@ -14655,27 +16388,27 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 26.8 - Time prior to 1st pass: 26.8 + Time after variat. SCF: 26.5 + Time prior to 1st pass: 26.5 - Total DFT energy = -74.607908689761 - One electron energy = -132.258055971480 - Coulomb energy = 51.295828343838 - Exchange-Corr. energy = -9.311391602373 - Nuclear repulsion energy = 15.665710540254 + Total DFT energy = -74.610096677692 + One electron energy = -132.237088532154 + Coulomb energy = 51.284325165115 + Exchange-Corr. energy = -9.310164829852 + Nuclear repulsion energy = 15.652831519199 - Numeric. integr. density = 9.999998022194 + Numeric. integr. density = 9.999998546874 - Total iterative time = 0.1s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606417591719606 1.8387114777350187E-002 + spring length and energy : 1.3643710585198605 2.0718165874836360E-002 Line search: - step= 1.00 grad=-2.3D-07 hess= 1.0D-07 energy= -74.589522 mode=accept - new step= 1.00 predicted energy= -74.589522 + step= 1.00 grad=-3.4D-04 hess= 1.6D-04 energy= -74.589379 mode=accept + new step= 1.00 predicted energy= -74.589379 -------- Step 9 @@ -14691,7 +16424,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.26529844 -1.33382976 0.04313825 + 3 H 1.0000 -0.03942354 -1.35777030 -0.12811704 Atomic Mass ----------- @@ -14700,13 +16433,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657105403 + Effective nuclear repulsion energy (a.u.) 15.6528315192 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5023106070 -0.8337651096 -0.6182074000 + 0.1975886304 -0.8577056522 -0.7894626912 NWChem DFT Module @@ -14717,7 +16450,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -74.607908689761 + Total DFT energy = -74.610096677692 @@ -14727,17 +16460,488 @@ task dft optimize x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.265298 -1.333830 0.043138 -0.118199 0.594283 -0.019227 + 3 H -0.039424 -1.357770 -0.128117 0.018089 0.594784 0.053515 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606417591719606 1.8387114777350187E-002 - spring forces : -0.11823952792058760 0.59446788627894254 -1.9226069987557937E-002 - spring deriv : -0.60641759171960352 + spring length and energy : 1.3643710585198605 2.0718165874836360E-002 + spring forces : 1.8600035235000617E-002 0.64059634683245081 6.0445650057736278E-002 + spring deriv : -0.64371058519860247 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -74.58952157 -1.3D-07 0.00018 0.00006 0.00026 0.00057 27.1 +@ 9 -74.58937851 -1.8D-04 0.04581 0.01545 0.01862 0.04436 26.7 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 26.7 + Time prior to 1st pass: 26.7 + + + Total DFT energy = -74.608277863556 + One electron energy = -132.256050749390 + Coulomb energy = 51.294023938856 + Exchange-Corr. energy = -9.311261542966 + Nuclear repulsion energy = 15.665010489945 + + Numeric. integr. density = 9.999998293199 + + Total iterative time = 0.2s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3612794259820951 1.8775840243475173E-002 + Line search: + step= 1.00 grad=-2.0D-04 hess= 7.8D-05 energy= -74.589502 mode=downhill + new step= 1.29 predicted energy= -74.589509 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.04337912 -1.35581152 -0.10320118 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6683583147 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1936330515 -0.8557468697 -0.7645468350 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 26.9 + Time prior to 1st pass: 27.0 + + + Total DFT energy = -74.607767469764 + One electron energy = -132.261256967950 + Coulomb energy = 51.296692965943 + Exchange-Corr. energy = -9.311561782454 + Nuclear repulsion energy = 15.668358314697 + + Numeric. integr. density = 9.999998224201 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.043379 -1.355812 -0.103201 0.019722 0.605434 0.044972 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3604253413370879 1.8256109378517772E-002 + spring forces : 1.9267489082362275E-002 0.60220411495566140 4.5838361284899931E-002 + spring deriv : -0.60425341337087657 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -74.58951136 -1.3D-04 0.00323 0.00112 0.00843 0.02492 27.2 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 27.2 + Time prior to 1st pass: 27.2 + + + Total DFT energy = -74.608095403868 + One electron energy = -132.255779117570 + Coulomb energy = 51.294505642940 + Exchange-Corr. energy = -9.311235312223 + Nuclear repulsion energy = 15.664413382985 + + Numeric. integr. density = 9.999998036078 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3609500205356277 1.8574525016467058E-002 + Line search: + step= 1.00 grad=-2.0D-05 hess= 1.1D-05 energy= -74.589521 mode=accept + new step= 1.00 predicted energy= -74.589521 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.05161674 -1.35705363 -0.08902868 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6644133830 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1853954260 -0.8569889835 -0.7503743305 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -74.608095403868 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.051617 -1.357054 -0.089029 0.022983 0.603681 0.039534 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3609500205356277 1.8574525016467058E-002 + spring forces : 2.3116510961909264E-002 0.60775521203261573 3.9871412032674740E-002 + spring deriv : -0.60950020535627480 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -74.58952088 -9.5D-06 0.00407 0.00136 0.00548 0.01417 27.4 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 27.4 + Time prior to 1st pass: 27.4 + + + Total DFT energy = -74.607924943062 + One electron energy = -132.257293091088 + Coulomb energy = 51.295025585855 + Exchange-Corr. energy = -9.311293959142 + Nuclear repulsion energy = 15.665636521313 + + Numeric. integr. density = 9.999998029755 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606685886167287 1.8403388223729143E-002 + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.2D-07 energy= -74.589522 mode=accept + new step= 1.00 predicted energy= -74.589522 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.05132700 -1.35683245 -0.08826244 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6656365213 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1856851688 -0.8567677970 -0.7496080868 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -74.607924943062 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.051327 -1.356832 -0.088262 0.022878 0.604459 0.039281 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606685886167287 1.8403388223729143E-002 + spring forces : 2.2885342868752653E-002 0.60497545278736264 3.9353869963295859E-002 + spring deriv : -0.60668588616728414 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -74.58952155 -6.8D-07 0.00052 0.00017 0.00028 0.00077 27.6 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 27.6 + Time prior to 1st pass: 27.6 + + + Total DFT energy = -74.607899422322 + One electron energy = -132.257804294986 + Coulomb energy = 51.295486112460 + Exchange-Corr. energy = -9.311348311361 + Nuclear repulsion energy = 15.665767071565 + + Numeric. integr. density = 9.999998022680 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606264734295070 1.8377846402493455E-002 + Line search: + step= 1.00 grad=-4.9D-08 hess= 2.7D-08 energy= -74.589522 mode=accept + new step= 1.00 predicted energy= -74.589522 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.05152215 -1.35682262 -0.08764847 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657670716 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1854900245 -0.8567579670 -0.7489941226 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -74.607899422322 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.051522 -1.356823 -0.087648 0.022957 0.604566 0.039054 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606264734295070 1.8377846402493455E-002 + spring forces : 2.2957116050173320E-002 0.60456982091470324 3.9054199667790619E-002 + spring deriv : -0.60626473429506778 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -74.58952158 -2.1D-08 0.00000 0.00000 0.00021 0.00061 27.8 + ok ok + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 27.8 + Time prior to 1st pass: 27.8 + + + Total DFT energy = -74.607899223206 + One electron energy = -132.257823174035 + Coulomb energy = 51.295506812148 + Exchange-Corr. energy = -9.311350839856 + Nuclear repulsion energy = 15.665767978537 + + Numeric. integr. density = 9.999998022614 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606261449724535 1.8377647271104577E-002 + Line search: + step= 1.00 grad=-3.8D-12 hess=-1.1D-11 energy= -74.589522 mode=accept + new step= 1.00 predicted energy= -74.589522 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.05152417 -1.35682259 -0.08764262 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657679785 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1854880017 -0.8567579386 -0.7489882739 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -74.607899223206 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.051524 -1.356823 -0.087643 0.022958 0.604567 0.039052 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3606261449724535 1.8377647271104577E-002 + spring forces : 2.2957898529308556E-002 0.60456667882287773 3.9051391451329270E-002 + spring deriv : -0.60626144972453222 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -74.58952158 -1.5D-11 0.00000 0.00000 0.00000 0.00001 28.0 ok ok ok ok @@ -14748,7 +16952,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -74.58952157 -1.3D-07 0.00018 0.00006 0.00026 0.00057 27.1 +@ 14 -74.58952158 -1.5D-11 0.00000 0.00000 0.00000 0.00001 28.0 ok ok ok ok @@ -14762,7 +16966,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.26529844 -1.33382976 0.04313825 + 3 H 1.0000 -0.05152417 -1.35682259 -0.08764262 Atomic Mass ----------- @@ -14771,13 +16975,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657105403 + Effective nuclear repulsion energy (a.u.) 15.6657679785 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5023106070 -0.8337651096 -0.6182074000 + 0.1854880017 -0.8567579386 -0.7489882739 ============================================================================== internuclear distances @@ -14785,7 +16989,7 @@ task dft optimize center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ 2 H | 1 O | 0.86233 | 0.86233 - 3 H | 1 O | 1.36064 | 1.36064 + 3 H | 1 O | 1.36063 | 1.36063 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -14815,20 +17019,23 @@ task dft optimize spring parameters (i,j,k,r0): 1 3 5.000 1.300 spring length : 1.361 spring energy : 0.018 - spring forces : -0.118 0.594 -0.019 + spring forces : 0.023 0.605 0.039 Total energy with constraints : -74.589522 - Energy contribution from constraints : 0.018387 - Total energy without constraints : -74.607909 + Energy contribution from constraints : 0.018378 + Total energy without constraints : -74.607899 -------------------------------------- - Task times cpu: 4.7s wall: 4.7s + Task times cpu: 5.3s wall: 5.3s NWChem Input Module ------------------- + + Deleted DRIVER restart files + NWChem Constraints Module ------------------------- General Information @@ -14847,10 +17054,10 @@ task dft optimize ---------------------------- - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 + 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 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 @@ -14871,7 +17078,7 @@ task dft optimize ------------------- - Using old Hessian from previous optimization + Using diagonal initial Hessian -------- Step 0 @@ -14887,7 +17094,7 @@ task dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.26529844 -1.33382976 0.04313825 + 3 H 1.0000 -0.05152417 -1.35682259 -0.08764262 Atomic Mass ----------- @@ -14896,13 +17103,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6657105403 + Effective nuclear repulsion energy (a.u.) 15.6657679785 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5023106070 -0.8337651096 -0.6182074000 + 0.1854880017 -0.8567579386 -0.7489882739 NWChem DFT Module @@ -14911,17 +17118,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 27.1 - Time prior to 1st pass: 27.1 + Time after variat. SCF: 28.0 + Time prior to 1st pass: 28.0 - Total DFT energy = -74.607908689822 - One electron energy = -132.258091075109 - Coulomb energy = 51.295868448650 - Exchange-Corr. energy = -9.311396603617 - Nuclear repulsion energy = 15.665710540254 + Total DFT energy = -74.607899223219 + One electron energy = -132.257846896041 + Coulomb energy = 51.295533908805 + Exchange-Corr. energy = -9.311354214520 + Nuclear repulsion energy = 15.665767978537 - Numeric. integr. density = 9.999998022197 + Numeric. integr. density = 9.999998022616 Total iterative time = 0.1s @@ -14933,14 +17140,14 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 -1.276364 -2.692962 3.561497 - 3 H 0.265298 -1.333830 0.043138 -0.118198 0.594279 -0.019228 + 2 H 0.237012 0.500065 -0.661346 -1.276365 -2.692947 3.561501 + 3 H -0.051524 -1.356823 -0.087643 0.022958 0.604567 0.039052 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606417591719606 1.8387114777350187E-002 - spring forces : -0.11823952792058760 0.59446788627894254 -1.9226069987557937E-002 - spring deriv : -0.60641759171960352 + spring length and energy : 1.3606261449724535 1.8377647271104577E-002 + spring forces : 2.2957898529308556E-002 0.60456667882287773 3.9051391451329270E-002 + spring deriv : -0.60626144972453222 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 spring length and energy : 0.86233258762594323 3.5084334687672438 @@ -14949,12 +17156,16 @@ task dft optimize @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -71.08108811 0.0D+00 9.98579 4.34018 0.00000 0.00000 27.3 +@ 0 -71.08108811 0.0D+00 9.98579 4.34018 0.00000 0.00000 28.2 - Restricting large step in mode 5 eval= 1.0D+00 step= 3.6D+00 new= 3.0D-01 - Restricting large step in mode 6 eval= 1.0D+00 step= 7.6D+00 new= 3.0D-01 - Restricting large step in mode 7 eval= 1.0D+00 step=-1.0D+01 new=-3.0D-01 + Restricting large step in mode 1 eval= 3.6D-02 step=-2.0D+01 new=-3.0D-01 + Restricting large step in mode 2 eval= 1.2D-01 step=-2.7D+00 new=-3.0D-01 + Restricting large step in mode 3 eval= 1.9D-01 step=-9.4D-01 new=-3.0D-01 + Restricting large step in mode 4 eval= 2.0D-01 step=-2.7D+00 new=-3.0D-01 + Restricting large step in mode 5 eval= 6.9D-01 step= 5.3D+00 new= 3.0D-01 + Restricting large step in mode 9 eval= 1.1D+00 step=-1.1D+01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.52 NWChem DFT Module ----------------- @@ -14962,30 +17173,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 27.3 - Time prior to 1st pass: 27.3 + Time after variat. SCF: 28.2 + Time prior to 1st pass: 28.2 - Total DFT energy = -75.622969337495 - One electron energy = -127.958129072363 - Coulomb energy = 49.207977384015 - Exchange-Corr. energy = -9.051141730311 - Nuclear repulsion energy = 12.178324081163 + Total DFT energy = -75.278697019187 + One electron energy = -130.428283668252 + Coulomb energy = 50.396027664922 + Exchange-Corr. energy = -9.198388349297 + Nuclear repulsion energy = 13.951947333441 - Numeric. integr. density = 10.000000092297 + Numeric. integr. density = 9.999999297540 - Total iterative time = 0.3s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606263342343135 1.8377762013453272E-002 + spring length and energy : 1.2965392785488179 5.9882964813369016E-005 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.3611285661838324 0.57416924328312779 + spring length and energy : 1.1019008382254472 1.7886130365771160 Line search: - step= 1.00 grad=-6.3D+00 hess= 2.4D+00 energy= -75.030422 mode=downhill - new step= 1.33 predicted energy= -75.286856 + step= 0.52 grad=-5.4D+00 hess= 1.5D+00 energy= -73.490024 mode=downhill + new step= 1.82 predicted energy= -75.952189 -------- Step 1 @@ -15000,8 +17211,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.63537888 0.89843136 -1.05971236 - 3 H 1.0000 0.26516530 -1.33383083 0.04327748 + 2 H 1.0000 -0.05867677 0.55780208 -1.69926340 + 3 H 1.0000 -0.21695611 -1.02377532 -0.77596962 Atomic Mass ----------- @@ -15010,13 +17221,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.5135440024 + Effective nuclear repulsion energy (a.u.) 11.1552692161 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.9005441826 -0.4353994710 -1.0164348861 + -0.2756328867 -0.4659732348 -2.4752330172 NWChem DFT Module @@ -15025,19 +17236,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 27.6 - Time prior to 1st pass: 27.6 + Time after variat. SCF: 28.4 + Time prior to 1st pass: 28.4 - Total DFT energy = -75.695617872117 - One electron energy = -126.926680129720 - Coulomb energy = 48.708650603445 - Exchange-Corr. energy = -8.991132348254 - Nuclear repulsion energy = 11.513544002412 + Total DFT energy = -75.640670996129 + One electron energy = -126.072894035527 + Coulomb energy = 48.216548526932 + Exchange-Corr. energy = -8.939594703609 + Nuclear repulsion energy = 11.155269216074 - Numeric. integr. density = 9.999998937857 + Numeric. integr. density = 10.000001002050 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -15047,27 +17258,31 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.635379 0.898431 -1.059712 -0.120877 -0.153972 0.196789 - 3 H 0.265165 -1.333831 0.043277 -0.131405 0.620378 -0.009906 + 2 H -0.058677 0.557802 -1.699263 -0.012767 -0.106777 0.037366 + 3 H -0.216956 -1.023775 -0.775970 0.143674 0.739671 0.403766 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3606212798956305 1.8374697880921730E-002 - spring forces : -0.11814205870657642 0.59427655180236461 -1.9281897232842595E-002 - spring deriv : -0.60621279895630265 + spring length and energy : 1.3028103121031454 3.9489270585418757E-005 + spring forces : 4.6799935980053955E-003 2.2084014405388361E-002 1.6738559656481890E-002 + spring deriv : -2.8103121031450851E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.5277026953203541 0.14843180599935438 - spring forces : 0.71659275805184008 1.0132685015203198 -1.1951643748545679 - spring deriv : 1.7229730467964632 + spring length and energy : 1.7894362866728497 3.9994246869140410E-002 + spring forces : 2.9326736781904436E-002 -0.27879029550408591 0.84929432532266314 + spring deriv : -0.89436286672849308 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.52881137 -4.4D+00 1.39195 0.66686 0.23000 0.39837 27.9 +@ 1 -75.60063726 -4.5D+00 0.81193 0.39082 0.44474 1.03792 28.7 - Restricting large step in mode 2 eval= 8.5D-01 step= 4.9D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.98 + Restricting large step in mode 1 eval= 3.9D-02 step= 7.9D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 1.1D-01 step= 1.7D+00 new= 3.0D-01 + Restricting large step in mode 3 eval= 1.7D-01 step=-1.9D+00 new=-3.0D-01 + Restricting large step in mode 4 eval= 2.0D-01 step= 3.7D-01 new= 3.0D-01 + Restricting large step in mode 5 eval= 7.0D-01 step=-1.1D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.73 NWChem DFT Module ----------------- @@ -15075,30 +17290,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 27.9 - Time prior to 1st pass: 27.9 + Time after variat. SCF: 28.7 + Time prior to 1st pass: 28.7 - Total DFT energy = -75.742252174548 - One electron energy = -125.793944378397 - Coulomb energy = 48.142794147730 - Exchange-Corr. energy = -8.926716317664 - Nuclear repulsion energy = 10.835614373784 + Total DFT energy = -75.782885287180 + One electron energy = -124.619750862631 + Coulomb energy = 47.500812066439 + Exchange-Corr. energy = -8.852959376004 + Nuclear repulsion energy = 10.189012885016 - Numeric. integr. density = 9.999999926616 + Numeric. integr. density = 10.000000325046 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3840580313095969 3.5328763138225659E-002 + spring length and energy : 1.6340069543200284 0.55780322767070678 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7166241349836624 1.3818093197750735E-003 + spring length and energy : 1.6724611870459889 3.7919310945801594E-003 Line search: - step= 0.98 grad=-3.5D-01 hess= 1.7D-01 energy= -75.705542 mode=accept - new step= 0.98 predicted energy= -75.705542 + step= 0.73 grad=-5.2D-01 hess= 1.4D+00 energy= -75.221290 mode=bracket + new step= 0.18 predicted energy= -75.648475 -------- Step 2 @@ -15113,8 +17328,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93537888 0.98846660 -1.04632621 - 3 H 1.0000 0.40065908 -1.31635494 -0.14932717 + 2 H 1.0000 0.00459961 0.58334202 -1.65547353 + 3 H 1.0000 -0.19437904 -1.07377212 -0.85118994 Atomic Mass ----------- @@ -15123,13 +17338,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.8356143738 + Effective nuclear repulsion energy (a.u.) 10.8781003174 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.3360379571 -0.3278883423 -1.1956533834 + -0.1897794231 -0.4904301048 -2.5066634706 NWChem DFT Module @@ -15137,10 +17352,21 @@ task dft optimize + Caching 1-el integrals + Time after variat. SCF: 28.9 + Time prior to 1st pass: 28.9 - The DFT is already converged - Total DFT energy = -75.742252174548 + Total DFT energy = -75.697163423960 + One electron energy = -125.683240338090 + Coulomb energy = 48.023562334454 + Exchange-Corr. energy = -8.915585737696 + Nuclear repulsion energy = 10.878100317373 + + Numeric. integr. density = 9.999999782940 + + Total iterative time = 0.2s + @@ -15149,26 +17375,29 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.935379 0.988467 -1.046326 -0.038212 -0.043247 0.043237 - 3 H 0.400659 -1.316355 -0.149327 -0.166409 0.553416 0.060873 + 2 H 0.004600 0.583342 -1.655474 -0.013979 -0.115374 0.053372 + 3 H -0.194379 -1.073772 -0.851190 0.091102 0.542479 0.281148 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3840580313095969 3.5328763138225659E-002 - spring forces : -0.24333237720349163 0.79946217943690367 9.0690907035970644E-002 - spring deriv : -0.84058031309596659 + spring length and energy : 1.3839415086078692 3.5230884336824711E-002 + spring forces : 0.11789854956540663 0.65128512419246620 0.51628025892190699 + spring deriv : -0.83941508607868975 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7166241349836624 1.3818093197750735E-003 - spring forces : -9.0583980941223025E-002 -9.5725102905652878E-002 0.10132834483027828 - spring deriv : -0.16624134983661998 + spring length and energy : 1.7552497430171881 1.5262670517326382E-002 + spring forces : -1.4478140112880781E-003 -0.18361772512407387 0.52109101431647853 + spring deriv : -0.55249743017187658 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.70554160 -1.8D-01 0.24605 0.09202 0.13083 0.30000 28.3 +@ 2 -75.64666987 -4.6D-02 0.46772 0.17994 0.04115 0.07522 29.2 - Restricting large step in mode 1 eval= 6.8D-02 step= 6.5D-01 new= 3.0D-01 + Restricting large step in mode 1 eval= 4.2D-02 step= 5.0D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 1.0D-01 step= 1.9D+00 new= 3.0D-01 + Restricting large step in mode 4 eval= 3.1D-01 step= 4.4D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.99 NWChem DFT Module ----------------- @@ -15176,30 +17405,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 28.3 - Time prior to 1st pass: 28.3 + Time after variat. SCF: 29.2 + Time prior to 1st pass: 29.2 - Total DFT energy = -75.715738245191 - One electron energy = -126.040866238127 - Coulomb energy = 48.282890973875 - Exchange-Corr. energy = -8.941355091593 - Nuclear repulsion energy = 10.983592110655 + Total DFT energy = -75.676949942865 + One electron energy = -126.848014255677 + Coulomb energy = 48.639549340197 + Exchange-Corr. energy = -8.986582087038 + Nuclear repulsion energy = 11.518097059653 - Numeric. integr. density = 9.999999282173 + Numeric. integr. density = 9.999999557689 - Total iterative time = 0.3s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3461976112590770 1.0671096430223865E-002 + spring length and energy : 1.3168338997912252 1.4169009109050187E-003 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7140087925882701 9.8123134890580090E-004 + spring length and energy : 1.6041060519126282 4.5978246398918142E-002 Line search: - step= 1.00 grad=-1.9D-02 hess= 2.1D-02 energy= -75.704086 mode=bracket - new step= 0.46 predicted energy= -75.710033 + step= 0.99 grad=-1.8D-01 hess= 2.0D-01 energy= -75.629555 mode=bracket + new step= 0.45 predicted energy= -75.687958 -------- Step 3 @@ -15214,8 +17443,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93111920 0.98887539 -1.04773363 - 3 H 1.0000 0.31045207 -1.32161277 -0.04139999 + 2 H 1.0000 0.09604446 0.68980311 -1.52303850 + 3 H 1.0000 -0.24043270 -1.11266399 -0.71416222 Atomic Mass ----------- @@ -15224,13 +17453,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9389950034 + Effective nuclear repulsion energy (a.u.) 11.2290575398 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2415712640 -0.3327373718 -1.0891336136 + -0.1443882397 -0.4228608780 -2.2372007125 NWChem DFT Module @@ -15239,19 +17468,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 28.6 - Time prior to 1st pass: 28.6 + Time after variat. SCF: 29.4 + Time prior to 1st pass: 29.4 - Total DFT energy = -75.725936073364 - One electron energy = -125.962220837750 - Coulomb energy = 48.234105770034 - Exchange-Corr. energy = -8.936816009050 - Nuclear repulsion energy = 10.938995003401 + Total DFT energy = -75.688370879162 + One electron energy = -126.321712258821 + Coulomb energy = 48.358440237125 + Exchange-Corr. energy = -8.954156397254 + Nuclear repulsion energy = 11.229057539789 - Numeric. integr. density = 10.000000001074 + Numeric. integr. density = 10.000000525957 - Total iterative time = 0.3s + Total iterative time = 0.1s @@ -15261,25 +17490,28 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.931119 0.988875 -1.047734 -0.040321 -0.034655 0.043848 - 3 H 0.310452 -1.321613 -0.041400 -0.153526 0.629069 0.025042 + 2 H 0.096044 0.689803 -1.523038 -0.019996 -0.113476 0.094925 + 3 H -0.240433 -1.112664 -0.714162 0.133310 0.628965 0.307225 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3582174887364225 1.6946379973877219E-002 - spring forces : -0.13306955499752271 0.56648494760209567 1.7745341657925739E-002 - spring deriv : -0.58217488736422185 + spring length and energy : 1.3438216785147645 9.6016975392567584E-003 + spring forces : 7.8404482621279609E-002 0.36283685815544497 0.23288645785856707 + spring deriv : -0.43821678514764262 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7154017764200289 1.1860735844627282E-003 - spring forces : -8.3600762792590280E-002 -8.8786416874408039E-002 9.4071017472734067E-002 - spring deriv : -0.15401776420028490 + spring length and energy : 1.6747235974252259 3.1944826356103302E-003 + spring forces : 1.4495874817790098E-002 0.10411115679972539 -0.22987037511453395 + spring deriv : 0.25276402574774481 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.70780362 -2.3D-03 0.06258 0.03608 0.04694 0.10793 29.0 +@ 3 -75.67557470 -2.9D-02 0.32480 0.16104 0.08141 0.13703 29.6 + Restricting large step in mode 2 eval= 1.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting large step in mode 3 eval= 2.0D-01 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.79 NWChem DFT Module ----------------- @@ -15287,30 +17519,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 29.0 - Time prior to 1st pass: 29.0 + Time after variat. SCF: 29.6 + Time prior to 1st pass: 29.6 - Total DFT energy = -75.727625439304 - One electron energy = -126.001486282702 - Coulomb energy = 48.250841122825 - Exchange-Corr. energy = -8.938896033740 - Nuclear repulsion energy = 10.961915754312 + Total DFT energy = -75.760186997528 + One electron energy = -125.628554401331 + Coulomb energy = 48.040826347371 + Exchange-Corr. energy = -8.915514844579 + Nuclear repulsion energy = 10.743055901010 - Numeric. integr. density = 9.999999973937 + Numeric. integr. density = 10.000000163207 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3620022956216886 1.9221423311796174E-002 + spring length and energy : 1.4322851647170678 8.7496824021108421E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7025941370153241 3.3647734271363775E-005 + spring length and energy : 1.6919363968321242 3.2510848024491898E-004 Line search: - step= 1.00 grad=-1.6D-03 hess= 1.0D-03 energy= -75.708370 mode=downhill - new step= 0.78 predicted energy= -75.708419 + step= 0.79 grad=-5.5D-02 hess= 7.5D-02 energy= -75.672365 mode=bracket + new step= 0.37 predicted energy= -75.685690 -------- Step 4 @@ -15325,8 +17557,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.91342318 0.98205706 -1.05335075 - 3 H 1.0000 0.32667094 -1.31979336 -0.06333807 + 2 H 1.0000 0.05314026 0.68107094 -1.53706645 + 3 H 1.0000 -0.26595360 -1.21801624 -0.57448022 Atomic Mass ----------- @@ -15335,13 +17567,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9572278738 + Effective nuclear repulsion energy (a.u.) 11.0485289767 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2400941157 -0.3377362986 -1.1166888232 + -0.2128133361 -0.5369453022 -2.1115466655 NWChem DFT Module @@ -15350,17 +17582,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 29.2 - Time prior to 1st pass: 29.2 + Time after variat. SCF: 29.9 + Time prior to 1st pass: 29.9 - Total DFT energy = -75.727227405955 - One electron energy = -125.992826613533 - Coulomb energy = 48.246762335464 - Exchange-Corr. energy = -8.938391001689 - Nuclear repulsion energy = 10.957227873802 + Total DFT energy = -75.719164672675 + One electron energy = -126.075798309219 + Coulomb energy = 48.248940573317 + Exchange-Corr. energy = -8.940835913457 + Nuclear repulsion energy = 11.048528976684 - Numeric. integr. density = 9.999999985065 + Numeric. integr. density = 10.000000022274 Total iterative time = 0.2s @@ -15372,25 +17604,26 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.913423 0.982057 -1.053351 -0.043732 -0.041055 0.049313 - 3 H 0.326671 -1.319793 -0.063338 -0.157501 0.619645 0.033666 + 2 H 0.053140 0.681071 -1.537066 -0.012603 -0.088850 0.090264 + 3 H -0.265954 -1.218016 -0.574480 0.122422 0.575191 0.209638 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3610951899219548 1.8663111157998458E-002 - spring forces : -0.14663208873603997 0.59241283291703561 2.8430425745804754E-002 - spring deriv : -0.61095189921954507 + spring length and energy : 1.3727062281647444 2.6430978069719172E-002 + spring forces : 0.14086395548393843 0.64512977852654463 0.30427697300008444 + spring deriv : -0.72706228164744147 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7053814139786090 1.4479808204581938E-004 - spring forces : -2.8823512504721420E-002 -3.0989287981857044E-002 3.3238995144018513E-002 - spring deriv : -5.3814139786085846E-002 + spring length and energy : 1.6820388758295564 1.6130099073305461E-003 + spring forces : 5.6744159609621366E-003 7.2726022087409692E-002 -0.16413081630655013 + spring deriv : 0.17961124170444043 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.70841950 -6.2D-04 0.02723 0.01278 0.01125 0.02194 29.5 +@ 4 -75.69112068 -1.6D-02 0.25440 0.10819 0.06090 0.13968 30.1 + Restricting large step in mode 1 eval= 6.2D-02 step= 3.9D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -15398,30 +17631,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 29.5 - Time prior to 1st pass: 29.5 + Time after variat. SCF: 30.1 + Time prior to 1st pass: 30.1 - Total DFT energy = -75.729544372707 - One electron energy = -125.967350421248 - Coulomb energy = 48.232770168689 - Exchange-Corr. energy = -8.936932738847 - Nuclear repulsion energy = 10.941968618700 + Total DFT energy = -75.742747613875 + One electron energy = -125.609788735796 + Coulomb energy = 48.036971722283 + Exchange-Corr. energy = -8.915784484917 + Nuclear repulsion energy = 10.745853884554 - Numeric. integr. density = 9.999999878325 + Numeric. integr. density = 9.999999638888 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3643667262447980 2.0715377237363695E-002 + spring length and energy : 1.3862361421620992 3.7183361075008713E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7066523419107433 2.2126826448713458E-004 + spring length and energy : 1.7551429113742458 1.5203703374139430E-002 Line search: - step= 1.00 grad=-2.9D-04 hess= 1.0D-04 energy= -75.708608 mode=downhill - new step= 1.42 predicted energy= -75.708626 + step= 1.00 grad=-2.3D-02 hess= 2.4D-02 energy= -75.690361 mode=bracket + new step= 0.48 predicted energy= -75.696799 -------- Step 5 @@ -15436,8 +17669,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.91933927 0.97785893 -1.05503130 - 3 H 1.0000 0.34969907 -1.31693517 -0.09516818 + 2 H 1.0000 -0.08172479 0.78926058 -1.51290485 + 3 H 1.0000 -0.26827282 -1.24430199 -0.52833075 Atomic Mass ----------- @@ -15446,13 +17679,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9349203199 + Effective nuclear repulsion energy (a.u.) 10.9286950435 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2690383394 -0.3390762448 -1.1501994851 + -0.3499976078 -0.4550414129 -2.0412355954 NWChem DFT Module @@ -15461,17 +17694,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 29.7 - Time prior to 1st pass: 29.7 + Time after variat. SCF: 30.3 + Time prior to 1st pass: 30.3 - Total DFT energy = -75.730583281280 - One electron energy = -125.955012784043 - Coulomb energy = 48.225676677243 - Exchange-Corr. energy = -8.936167494354 - Nuclear repulsion energy = 10.934920319875 + Total DFT energy = -75.730858504308 + One electron energy = -125.897997137729 + Coulomb energy = 48.169896261895 + Exchange-Corr. energy = -8.931452671937 + Nuclear repulsion energy = 10.928695043462 - Numeric. integr. density = 9.999999832269 + Numeric. integr. density = 9.999999530625 Total iterative time = 0.2s @@ -15483,25 +17716,26 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.919339 0.977859 -1.055031 -0.042573 -0.042822 0.048411 - 3 H 0.349699 -1.316935 -0.095168 -0.162316 0.604796 0.045347 + 2 H -0.081725 0.789261 -1.512905 -0.001970 -0.069947 0.066490 + 3 H -0.268273 -1.244302 -0.528331 0.115206 0.561451 0.195520 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3658933611269568 2.1709675203037536E-002 - spring forces : -0.16870165325637490 0.63531522671561047 4.5910989453603009E-002 - spring deriv : -0.65893361126956540 + spring length and energy : 1.3781839956684430 3.0563685893415335E-002 + spring forces : 0.15219042733171573 0.70588906530530859 0.29972056849554779 + spring deriv : -0.78183995668442696 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7071859392827651 2.5818861687790245E-004 - spring forces : -3.8697109958908363E-002 -4.1160337222603767E-002 4.4408700252402594E-002 - spring deriv : -7.1859392827646751E-002 + spring length and energy : 1.7083595252677530 3.4940831351097358E-004 + spring forces : 3.9990435555425528E-003 -3.8620932094353376E-002 7.4031057840771741E-002 + spring deriv : -8.3595252677526322E-002 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.70861542 -2.0D-04 0.03052 0.01057 0.01336 0.03183 30.0 +@ 5 -75.69994541 -8.8D-03 0.14444 0.06161 0.06083 0.13487 30.6 + Restricting large step in mode 1 eval= 5.0D-02 step= 4.0D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -15509,30 +17743,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 30.0 - Time prior to 1st pass: 30.0 + Time after variat. SCF: 30.6 + Time prior to 1st pass: 30.6 - Total DFT energy = -75.729833259865 - One electron energy = -125.961668621258 - Coulomb energy = 48.229009170613 - Exchange-Corr. energy = -8.936614796738 - Nuclear repulsion energy = 10.939440987518 + Total DFT energy = -75.728570501641 + One electron energy = -125.696989347030 + Coulomb energy = 48.081453193916 + Exchange-Corr. energy = -8.921384448819 + Nuclear repulsion energy = 10.808350100292 - Numeric. integr. density = 9.999999774199 + Numeric. integr. density = 9.999998932216 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3646193450338069 2.0878298762990740E-002 + spring length and energy : 1.3611611962727179 1.8703459647549457E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7077290450354514 2.9869068580015039E-004 + spring length and energy : 1.7714251496015048 2.5507759977986398E-002 Line search: - step= 1.00 grad=-5.4D-05 hess= 1.3D-05 energy= -75.708656 mode=downhill - new step= 2.06 predicted energy= -75.708671 + step= 1.00 grad=-9.1D-03 hess= 2.5D-02 energy= -75.684359 mode=bracket + new step= 0.18 predicted energy= -75.700779 -------- Step 6 @@ -15547,8 +17781,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92279862 0.97493431 -1.05653003 - 3 H 1.0000 0.34899177 -1.31376145 -0.10387579 + 2 H 1.0000 -0.11416274 0.83162010 -1.49681398 + 3 H 1.0000 -0.26163462 -1.24070456 -0.53170521 Atomic Mass ----------- @@ -15557,13 +17791,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9441572719 + Effective nuclear repulsion energy (a.u.) 10.9165595568 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2717903874 -0.3388271439 -1.1604058256 + -0.3757973523 -0.4090844517 -2.0285191890 NWChem DFT Module @@ -15572,19 +17806,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 30.2 - Time prior to 1st pass: 30.2 + Time after variat. SCF: 30.8 + Time prior to 1st pass: 30.8 - Total DFT energy = -75.729043250460 - One electron energy = -125.967999984428 - Coulomb energy = 48.231796851867 - Exchange-Corr. energy = -8.936997389810 - Nuclear repulsion energy = 10.944157271910 + Total DFT energy = -75.730570964287 + One electron energy = -125.878935175833 + Coulomb energy = 48.162406237847 + Exchange-Corr. energy = -8.930601583077 + Nuclear repulsion energy = 10.916559556777 - Numeric. integr. density = 9.999999714524 + Numeric. integr. density = 9.999999634181 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -15594,23 +17828,23 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.922799 0.974934 -1.056530 -0.042010 -0.042797 0.047819 - 3 H 0.348992 -1.313761 -0.103876 -0.163639 0.611810 0.049445 + 2 H -0.114163 0.831620 -1.496814 -0.000156 -0.065706 0.059533 + 3 H -0.261635 -1.240705 -0.531705 0.113464 0.567224 0.203718 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3632881515198707 2.0026950614010393E-002 - spring forces : -0.16201302624691777 0.60988965285290109 4.8222432015516931E-002 - spring deriv : -0.63288151519870439 + spring length and energy : 1.3749585078818576 2.8093889519372330E-002 + spring forces : 0.14263514392798030 0.67639395416510661 0.28986932378743097 + spring deriv : -0.74958507881857317 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7083061495311229 3.4496060016683426E-004 - spring forces : -4.4868440706070517E-002 -4.7403389240346969E-002 5.1370747711812374E-002 - spring deriv : -8.3061495311225197E-002 + spring length and energy : 1.7161227258186438 1.2997114391157492E-003 + spring forces : 1.0725424585701925E-002 -7.8129510874267338E-002 0.14062351716665014 + spring deriv : -0.16122725818643380 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -75.70867134 -5.6D-05 0.00461 0.00235 0.00348 0.00871 30.5 +@ 6 -75.70117736 -1.2D-03 0.10917 0.05481 0.01878 0.04236 31.0 @@ -15620,30 +17854,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 30.5 - Time prior to 1st pass: 30.5 + Time after variat. SCF: 31.0 + Time prior to 1st pass: 31.0 - Total DFT energy = -75.729239663656 - One electron energy = -125.967241573489 - Coulomb energy = 48.229714380585 - Exchange-Corr. energy = -8.936839349067 - Nuclear repulsion energy = 10.945126878314 + Total DFT energy = -75.737177680351 + One electron energy = -125.820153696191 + Coulomb energy = 48.144989052925 + Exchange-Corr. energy = -8.927952184466 + Nuclear repulsion energy = 10.865939147382 - Numeric. integr. density = 9.999999651333 + Numeric. integr. density = 10.000000241972 Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3636177078275622 2.0236063746165173E-002 + spring length and energy : 1.3775522920082781 3.0071789978685978E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7079662194982919 3.1730326547479526E-004 + spring length and energy : 1.7221261848359417 2.4478402769711957E-003 Line search: - step= 1.00 grad=-2.5D-05 hess= 1.0D-05 energy= -75.708686 mode=downhill - new step= 1.23 predicted energy= -75.708687 + step= 1.00 grad=-6.1D-03 hess= 2.6D-03 energy= -75.704658 mode=downhill + new step= 1.17 predicted energy= -75.704733 -------- Step 7 @@ -15658,8 +17892,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92327891 0.97182808 -1.05829478 - 3 H 1.0000 0.35585950 -1.31108753 -0.11886036 + 2 H 1.0000 -0.14559383 0.94233306 -1.43614440 + 3 H 1.0000 -0.22391107 -1.28708111 -0.44032801 Atomic Mass ----------- @@ -15668,13 +17902,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9452681540 + Effective nuclear repulsion energy (a.u.) 10.8529715171 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2791384155 -0.3392594437 -1.1771551385 + -0.3695049036 -0.3447480556 -1.8764724069 NWChem DFT Module @@ -15683,17 +17917,17 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 30.7 - Time prior to 1st pass: 30.7 + Time after variat. SCF: 31.2 + Time prior to 1st pass: 31.2 - Total DFT energy = -75.729294854054 - One electron energy = -125.968620044273 - Coulomb energy = 48.231083556770 - Exchange-Corr. energy = -8.937026520531 - Nuclear repulsion energy = 10.945268153980 + Total DFT energy = -75.738414775782 + One electron energy = -125.802724216792 + Coulomb energy = 48.138381186651 + Exchange-Corr. energy = -8.927043262698 + Nuclear repulsion energy = 10.852971517057 - Numeric. integr. density = 9.999999638278 + Numeric. integr. density = 10.000000422701 Total iterative time = 0.1s @@ -15705,23 +17939,23 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.923279 0.971828 -1.058295 -0.041937 -0.044138 0.048069 - 3 H 0.355860 -1.311088 -0.118860 -0.165558 0.609947 0.055301 + 2 H -0.145594 0.942333 -1.436144 0.003758 -0.048284 0.052553 + 3 H -0.223911 -1.287081 -0.440328 0.095302 0.563392 0.177344 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3637134140377976 2.0296995641758925E-002 - spring forces : -0.16625944645276503 0.61254704716510089 5.5532191652357545E-002 - spring deriv : -0.63713414037797289 + spring length and energy : 1.3786234839500362 3.0908261142207794E-002 + spring forces : 0.12769743557450269 0.73402783483803091 0.25112093794593043 + spring deriv : -0.78623483950035933 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7078880561477499 3.1110714895023997E-004 - spring forces : -4.2642583574681626E-002 -4.4884876765658319E-002 4.8878429627114230E-002 - spring deriv : -7.8880561477494560E-002 + spring length and energy : 1.7238619088665263 2.8469534737719485E-003 + spring forces : 2.0153277888198078E-002 -0.13043890221987647 0.19879287626440126 + spring deriv : -0.23861908866525949 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -75.70868675 -1.5D-05 0.00260 0.00100 0.00569 0.01498 31.0 +@ 7 -75.70465956 -3.5D-03 0.17064 0.08434 0.05662 0.11071 31.5 @@ -15731,30 +17965,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 31.0 - Time prior to 1st pass: 31.0 + Time after variat. SCF: 31.5 + Time prior to 1st pass: 31.5 - Total DFT energy = -75.729148736856 - One electron energy = -125.969954617190 - Coulomb energy = 48.231270247188 - Exchange-Corr. energy = -8.937047063940 - Nuclear repulsion energy = 10.946582697087 + Total DFT energy = -75.725291744230 + One electron energy = -125.984381179976 + Coulomb energy = 48.230950206465 + Exchange-Corr. energy = -8.937822930039 + Nuclear repulsion energy = 10.965962159321 - Numeric. integr. density = 9.999999636305 + Numeric. integr. density = 9.999999971359 - Total iterative time = 0.1s + Total iterative time = 0.2s adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3635000539352353 2.0161284248888803E-002 + spring length and energy : 1.3576478231722708 1.6616357582506881E-002 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7077502476129245 3.0033169030817763E-004 + spring length and energy : 1.7143545886212284 1.0302710724234361E-003 Line search: - step= 1.00 grad=-7.6D-07 hess= 3.9D-07 energy= -75.708687 mode=accept - new step= 1.00 predicted energy= -75.708687 + step= 1.00 grad=-6.7D-03 hess= 3.7D-03 energy= -75.707645 mode=accept + new step= 1.00 predicted energy= -75.707645 -------- Step 8 @@ -15769,8 +18003,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92304277 0.97168675 -1.05840815 - 3 H 1.0000 0.35546971 -1.31097863 -0.11878009 + 2 H 1.0000 -0.08548391 0.98667592 -1.39934799 + 3 H 1.0000 -0.21338531 -1.26900282 -0.43278883 Atomic Mass ----------- @@ -15779,13 +18013,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9465826971 + Effective nuclear repulsion energy (a.u.) 10.9659621593 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2785124763 -0.3392918827 -1.1771882440 + -0.2988692139 -0.2823268970 -1.8321368177 NWChem DFT Module @@ -15796,7 +18030,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -75.729148736856 + Total DFT energy = -75.725291744230 @@ -15805,23 +18039,645 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.923043 0.971687 -1.058408 -0.041989 -0.044185 0.048144 - 3 H 0.355470 -1.310979 -0.118780 -0.165562 0.610544 0.055331 + 2 H -0.085484 0.986676 -1.399348 0.002333 -0.050264 0.057327 + 3 H -0.213385 -1.269003 -0.432789 0.101787 0.614674 0.198779 adding spring # 1 spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 - spring length and energy : 1.3635000539352353 2.0161284248888803E-002 - spring forces : -0.16554708372997315 0.61054059791817206 5.5317504824408448E-002 - spring deriv : -0.63500053935235057 + spring length and energy : 1.3576478231722708 1.6616357582506881E-002 + spring forces : 9.0606696343717666E-002 0.53883819322172855 0.18376882149417534 + spring deriv : -0.57647823172270574 adding spring # 2 spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 - spring length and energy : 1.7077502476129245 3.0033169030817763E-004 - spring forces : -4.1890258871627062E-002 -4.4097858672688117E-002 4.8033518279585220E-002 - spring deriv : -7.7502476129240883E-002 + spring length and energy : 1.7143545886212284 1.0302710724234361E-003 + spring forces : 7.1577159990464110E-003 -8.2616087885709705E-002 0.11716983644524902 + spring deriv : -0.14354588621227959 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868712 -3.7D-07 0.00011 0.00006 0.00017 0.00039 31.2 +@ 8 -75.70764512 -3.0D-03 0.07584 0.03456 0.02873 0.06011 31.8 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 31.8 + Time prior to 1st pass: 31.8 + + + Total DFT energy = -75.731957890543 + One electron energy = -125.971407518503 + Coulomb energy = 48.228809360090 + Exchange-Corr. energy = -8.936949921966 + Nuclear repulsion energy = 10.947590189836 + + Numeric. integr. density = 9.999999650743 + + Total iterative time = 0.2s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3690605352602292 2.3846787652146616E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7006516907285538 2.1235040284124524E-006 + Line search: + step= 1.00 grad=-2.4D-03 hess= 1.9D-03 energy= -75.708109 mode=downhill + new step= 0.62 predicted energy= -75.708391 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.05872177 0.97573681 -1.39785910 + 3 H 1.0000 -0.20251236 -1.29060817 -0.39301814 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9568434841 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2612341266 -0.3148713589 -1.7908772399 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 32.0 + Time prior to 1st pass: 32.0 + + + Total DFT energy = -75.729215743195 + One electron energy = -125.979984715244 + Coulomb energy = 48.231426112224 + Exchange-Corr. energy = -8.937500624230 + Nuclear repulsion energy = 10.956843484054 + + Numeric. integr. density = 9.999999714102 + + Total iterative time = 0.2s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.058722 0.975737 -1.397859 0.001945 -0.050892 0.063961 + 3 H -0.202512 -1.290608 -0.393018 0.093647 0.602195 0.176619 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3642375014264585 2.0632282947571117E-002 + spring forces : 9.5356476331690240E-002 0.60770535865899156 0.18505944566590649 + spring deriv : -0.64237501426458232 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7057316957779478 1.6426168245470082E-004 + spring forces : 1.9732018513389142E-003 -3.2787258165226006E-002 4.6971649167925851E-002 + spring deriv : -5.7316957779474098E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -75.70841920 -7.7D-04 0.01810 0.00895 0.01827 0.03977 32.2 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 32.2 + Time prior to 1st pass: 32.2 + + + Total DFT energy = -75.730426490515 + One electron energy = -125.955420128235 + Coulomb energy = 48.223273776053 + Exchange-Corr. energy = -8.936197252562 + Nuclear repulsion energy = 10.937917114229 + + Numeric. integr. density = 9.999999622572 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3654663352685217 2.1429205267452255E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7083373973829414 3.4756097560536024E-004 + Line search: + step= 1.00 grad=-4.2D-04 hess= 1.9D-04 energy= -75.708650 mode=accept + new step= 1.00 predicted energy= -75.708650 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.05671509 1.00776714 -1.37826175 + 3 H 1.0000 -0.19593226 -1.30056416 -0.36693558 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9379171142 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2526473476 -0.2927970207 -1.7451973284 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.730426490515 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.056715 1.007767 -1.378262 0.002402 -0.046723 0.062089 + 3 H -0.195932 -1.300564 -0.366936 0.090273 0.600384 0.167989 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3654663352685217 2.1429205267452255E-002 + spring forces : 9.3938360897659723E-002 0.62354645706300171 0.17592471567430279 + spring deriv : -0.65466335268521414 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7083373973829414 3.4756097560536024E-004 + spring forces : 2.7679323438401454E-003 -4.9183230146104574E-002 6.7264908645165336E-002 + spring deriv : -8.3373973829410364E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -75.70864972 -2.3D-04 0.02316 0.00847 0.01576 0.03203 32.5 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 32.5 + Time prior to 1st pass: 32.5 + + + Total DFT energy = -75.729332020991 + One electron energy = -125.965801018328 + Coulomb energy = 48.228993465931 + Exchange-Corr. energy = -8.936822156309 + Nuclear repulsion energy = 10.944297687715 + + Numeric. integr. density = 9.999999617937 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3637067203560143 2.0292731092596834E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7084407642296178 3.5623250389994060E-004 + Line search: + step= 1.00 grad=-5.8D-05 hess= 2.5D-05 energy= -75.708683 mode=downhill + new step= 1.17 predicted energy= -75.708684 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.05168292 1.01725340 -1.37163355 + 3 H 1.0000 -0.19707010 -1.29928303 -0.36317653 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9453785521 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2487530178 -0.2820296338 -1.7348100788 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 32.7 + Time prior to 1st pass: 32.7 + + + Total DFT energy = -75.729142389464 + One electron energy = -125.966886504068 + Coulomb energy = 48.229201556202 + Exchange-Corr. energy = -8.936835993719 + Nuclear repulsion energy = 10.945378552121 + + Numeric. integr. density = 9.999999618144 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.051683 1.017253 -1.371634 0.002293 -0.046180 0.061843 + 3 H -0.197070 -1.299283 -0.363177 0.091811 0.605584 0.168942 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3634039041772374 2.0100275324581373E-002 + spring forces : 9.1645721919554987E-002 0.60422019087471401 0.16889206341564816 + spring deriv : -0.63403904177237180 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7084654488824467 3.5831912390655392E-004 + spring forces : 2.5608895366146032E-003 -5.0404921152703598E-002 6.7964463114940227E-002 + spring deriv : -8.4654488824462693E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -75.70868380 -3.4D-05 0.00612 0.00252 0.00443 0.00949 32.9 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 32.9 + Time prior to 1st pass: 32.9 + + + Total DFT energy = -75.729154087320 + One electron energy = -125.970082974513 + Coulomb energy = 48.231430211494 + Exchange-Corr. energy = -8.937071515537 + Nuclear repulsion energy = 10.946570191237 + + Numeric. integr. density = 9.999999633683 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635059131903746 2.0165005050716816E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077713316700387 3.0196797962870096E-004 + Line search: + step= 1.00 grad=-6.5D-06 hess= 3.1D-06 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.04887707 1.01714810 -1.37094993 + 3 H 1.0000 -0.19667543 -1.30022657 -0.36038593 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465701912 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2455525029 -0.2830784707 -1.7313358526 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.729154087320 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.048877 1.017148 -1.370950 0.002217 -0.046294 0.062338 + 3 H -0.196675 -1.300227 -0.360386 0.091592 0.605550 0.167797 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635059131903746 2.0165005050716816E-002 + spring forces : 9.1602484974322523E-002 0.60558648751171018 0.16785139827863987 + spring deriv : -0.63505913190374352 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077713316700387 3.0196797962870096E-004 + spring forces : 2.2241848897134029E-003 -4.6286028396133889E-002 6.2386025434088027E-002 + spring deriv : -7.7713316700382951E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -75.70868711 -3.3D-06 0.00005 0.00003 0.00138 0.00281 33.1 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 33.1 + Time prior to 1st pass: 33.1 + + + Total DFT energy = -75.729152112679 + One electron energy = -125.970129675437 + Coulomb energy = 48.231519088561 + Exchange-Corr. energy = -8.937078076508 + Nuclear repulsion energy = 10.946536550705 + + Numeric. integr. density = 9.999999635806 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635031427611013 2.0163245702683887E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077684185291611 3.0174163222103324E-004 + Line search: + step= 1.00 grad=-2.4D-08 hess= 1.3D-08 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.04873224 1.01740297 -1.37076232 + 3 H 1.0000 -0.19663293 -1.30030479 -0.36011632 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465365507 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2453651657 -0.2829018199 -1.7308786435 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.729152112679 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.048732 1.017403 -1.370762 0.002216 -0.046269 0.062341 + 3 H -0.196633 -1.300305 -0.360116 0.091576 0.605573 0.167715 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635031427611013 2.0163245702683887E-002 + spring forces : 9.1578879306347144E-002 0.60559772896433062 0.16771885282196627 + spring deriv : -0.63503142761101028 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077684185291611 3.0174163222103324E-004 + spring forces : 2.2167666573039940E-003 -4.6280350389926755E-002 6.2354212029287460E-002 + spring deriv : -7.7684185291606589E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -75.70868713 -1.1D-08 0.00002 0.00001 0.00015 0.00027 33.3 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 33.3 + Time prior to 1st pass: 33.3 + + + Total DFT energy = -75.729150594557 + One electron energy = -125.970212647990 + Coulomb energy = 48.231597403902 + Exchange-Corr. energy = -8.937088200842 + Nuclear repulsion energy = 10.946552850374 + + Numeric. integr. density = 9.999999635663 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635009208039470 2.0161834714745589E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077670382367764 3.0163441485770581E-004 + Line search: + step= 1.00 grad=-1.4D-10 hess= 5.3D-11 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.04873131 1.01739165 -1.37076903 + 3 H 1.0000 -0.19663680 -1.30029811 -0.36012993 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465528504 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2453681077 -0.2829064531 -1.7308989573 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -75.729150594557 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H -0.048731 1.017392 -1.370769 0.002216 -0.046270 0.062340 + 3 H -0.196637 -1.300298 -0.360130 0.091578 0.605577 0.167721 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 5.0000000000000000 1.3000000000000003 + spring length and energy : 1.3635009208039470 2.0161834714745589E-002 + spring forces : 9.1577625556520090E-002 0.60557441415111524 0.16771959252834839 + spring deriv : -0.63500920803946759 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 5.0000000000000000 1.7000000000000004 + spring length and energy : 1.7077670382367764 3.0163441485770581E-004 + spring forces : 2.2163324638107174E-003 -4.6271650072105194E-002 6.2343488570729043E-002 + spring deriv : -7.7670382367760471E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -75.70868713 -8.4D-11 0.00000 0.00000 0.00001 0.00001 33.5 ok ok ok ok @@ -15832,7 +18688,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868712 -3.7D-07 0.00011 0.00006 0.00017 0.00039 31.2 +@ 14 -75.70868713 -8.4D-11 0.00000 0.00000 0.00001 0.00001 33.5 ok ok ok ok @@ -15845,8 +18701,8 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92304277 0.97168675 -1.05840815 - 3 H 1.0000 0.35546971 -1.31097863 -0.11878009 + 2 H 1.0000 -0.04873131 1.01739165 -1.37076903 + 3 H 1.0000 -0.19663680 -1.30029811 -0.36012993 Atomic Mass ----------- @@ -15855,20 +18711,20 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 10.9465826971 + Effective nuclear repulsion energy (a.u.) 10.9465528504 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2785124763 -0.3392918827 -1.1771882440 + -0.2453681077 -0.2829064531 -1.7308989573 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ - 2 H | 1 O | 1.70775 | 1.70775 + 2 H | 1 O | 1.70777 | 1.70777 3 H | 1 O | 1.36350 | 1.36350 ------------------------------------------------------------------------------ number of included internuclear distances: 2 @@ -15881,7 +18737,7 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 110.62 + 2 H | 1 O | 3 H | 110.61 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -15899,20 +18755,20 @@ task dft optimize spring parameters (i,j,k,r0): 1 3 5.000 1.300 spring length : 1.364 spring energy : 0.020 - spring forces : -0.166 0.611 0.055 + spring forces : 0.092 0.606 0.168 spring # : 2 spring parameters (i,j,k,r0): 1 2 5.000 1.700 spring length : 1.708 spring energy : 0.000 - spring forces : -0.042 -0.044 0.048 + spring forces : 0.002 -0.046 0.062 Total energy with constraints : -75.708687 - Energy contribution from constraints : 0.020462 - Total energy without constraints : -75.729149 + Energy contribution from constraints : 0.020463 + Total energy without constraints : -75.729151 -------------------------------------- - Task times cpu: 4.1s wall: 4.2s + Task times cpu: 5.4s wall: 5.4s NWChem Input Module @@ -15929,11 +18785,11 @@ task dft optimize ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.13e+04 1.13e+04 3.69e+05 1.94e+04 1.73e+05 0 0 4.75e+04 -number of processes/call -2.40e+13 2.74e+14 -1.45e+13 0.00e+00 0.00e+00 -bytes total: 1.53e+08 2.24e+07 7.84e+07 0.00e+00 0.00e+00 3.80e+05 -bytes remote: 1.27e+06 5.94e+05 1.40e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 105032 bytes +calls: 1.59e+04 1.50e+04 2.23e+05 2.30e+04 9.13e+04 0 0 4.07e+04 +number of processes/call 2.96e+13 -3.54e+14 1.33e+13 0.00e+00 0.00e+00 +bytes total: 1.16e+08 2.34e+07 5.36e+07 0.00e+00 0.00e+00 3.26e+05 +bytes remote: 3.31e+07 3.89e+06 1.78e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 66440 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -15943,11 +18799,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 28 51 + maximum number of blocks 28 54 current total bytes 0 0 - maximum total bytes 51526008 22510568 - maximum total K-bytes 51527 22511 - maximum total M-bytes 52 23 + maximum total bytes 269138296 22510568 + maximum total K-bytes 269139 22511 + maximum total M-bytes 270 23 CITATION @@ -15955,13 +18811,31 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- @@ -15970,25 +18844,19 @@ MA usage statistics: A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Janssen, J. E. Moore, J. C. Becca, V. Konjkov, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Aggregate GFloating-point ops: 20.55 - Aggregate GFLOPS (Real_time): 0.6582 - Aggregate GFLOPS (Proc_time): 0.6668 - Average GFLOPS: 0.3291 - Max GFLOPS: 0.4886 - Min GFLOPS: 0.1695 - Total times cpu: 30.8s wall: 31.2s + Total times cpu: 33.5s wall: 33.5s