From ef8723687a1726f17843277c1b65463ec2c0cb72 Mon Sep 17 00:00:00 2001 From: Hubertus van Dam Date: Mon, 22 Jan 2024 13:54:27 -0500 Subject: [PATCH] Adding parallelization over beads to the string method --- QA/tests/h2co_zts_par/h2co_zts_par.nw | 47 + QA/tests/h2co_zts_par/h2co_zts_par.out | 49558 +++++++++++++++++++++++ src/optim/string/GNUmakefile | 4 +- src/optim/string/string.F | 65 +- src/optim/string/string_input.F | 26 +- src/optim/string/string_parallel.F | 495 + 6 files changed, 50174 insertions(+), 21 deletions(-) create mode 100644 QA/tests/h2co_zts_par/h2co_zts_par.nw create mode 100644 QA/tests/h2co_zts_par/h2co_zts_par.out create mode 100644 src/optim/string/string_parallel.F diff --git a/QA/tests/h2co_zts_par/h2co_zts_par.nw b/QA/tests/h2co_zts_par/h2co_zts_par.nw new file mode 100644 index 0000000000..16753c662a --- /dev/null +++ b/QA/tests/h2co_zts_par/h2co_zts_par.nw @@ -0,0 +1,47 @@ +echo +start h2co_zts_par_dat + +charge 0 + +geometry geometry nocenter + symmetry c1 + h 0.00000000 0.92415102 -1.07411939 + h 0.00000000 -0.92415102 -1.07411939 + c 0.00000000 0.00000000 -0.49305547 + o 0.00000000 0.00000000 0.69129425 +end + +geometry endgeom nocenter + symmetry c1 + h -0.00000000 0.85488575 0.91568825 + h -0.00000000 -0.94470138 -1.11116114 + c 0.00000000 0.10071217 -0.77208781 + o 0.00000000 -0.01089653 0.52279419 +end + + +basis + * library 6-31g* +end + +print low + +scf + direct +end + +string + tol 0.001d0 + stepsize 0.20d0 + nbeads 24 + maxiter 100 + interpol 1 + mode parallel +end + +# We have to freeze the end points since this reaction has no barrier +set string:freezen .true. +set string:freeze1 .true. + +task string scf + diff --git a/QA/tests/h2co_zts_par/h2co_zts_par.out b/QA/tests/h2co_zts_par/h2co_zts_par.out new file mode 100644 index 0000000000..4464ca04d4 --- /dev/null +++ b/QA/tests/h2co_zts_par/h2co_zts_par.out @@ -0,0 +1,49558 @@ + argument 1 = h2co_zts_par.nw + + + +============================== echo of input deck ============================== +echo +start h2co_zts_par_dat + +charge 0 + +geometry geometry nocenter + symmetry c1 + h 0.00000000 0.92415102 -1.07411939 + h 0.00000000 -0.92415102 -1.07411939 + c 0.00000000 0.00000000 -0.49305547 + o 0.00000000 0.00000000 0.69129425 +end + +geometry endgeom nocenter + symmetry c1 + h -0.00000000 0.85488575 0.91568825 + h -0.00000000 -0.94470138 -1.11116114 + c 0.00000000 0.10071217 -0.77208781 + o 0.00000000 -0.01089653 0.52279419 +end + + +basis + * library 6-31g* +end + +print low + +scf + direct +end + +string + tol 0.001d0 + stepsize 0.20d0 + nbeads 24 + maxiter 100 + interpol 1 + mode parallel +end + +# We have to freeze the end points since this reaction has no barrier +set string:freezen .true. +set string:freeze1 .true. + +task string scf + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = lpo-170127 + program = ../../../bin/LINUX64/nwchem + date = Sat Jan 20 21:13:50 2024 + + compiled = Sat_Jan_20_20:34:38_2024 + source = /home/hvandam/Documents/nwchem-1 + nwchem branch = 7.2.1 + nwchem revision = nwchem_on_git-5236-g118d5ffa8b + ga revision = 5.8.0 + use scalapack = F + input = h2co_zts_par.nw + prefix = h2co_zts_par_dat. + data base = ./h2co_zts_par_dat.db + status = startup + nproc = 24 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 h 1.0000 0.00000000 0.92415102 -1.07411939 + 2 h 1.0000 0.00000000 -0.92415102 -1.07411939 + 3 c 6.0000 0.00000000 0.00000000 -0.49305547 + 4 o 8.0000 0.00000000 0.00000000 0.69129425 + + Atomic Mass + ----------- + + h 1.007825 + c 12.000000 + o 15.994910 + + + Effective nuclear repulsion energy (a.u.) 31.7991102423 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.8008326148 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.09165 + 2 Stretch 2 3 1.09165 + 3 Stretch 3 4 1.18435 + 4 Bend 1 3 2 115.68039 + 5 Bend 1 3 4 122.15980 + 6 Bend 2 3 4 122.15980 + 7 Torsion 1 3 2 4 180.00000 + 8 Torsion 1 3 4 2 180.00000 + 9 Torsion 2 3 1 4 180.00000 + 10 Torsion 1 4 3 2 180.00000 + 11 Torsion 2 1 3 4 180.00000 + 12 Torsion 1 2 3 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + h 0.00000000 0.92415102 -1.07411939 + h 0.00000000 -0.92415102 -1.07411939 + c 0.00000000 0.00000000 -0.49305547 + o 0.00000000 0.00000000 0.69129425 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 h | 2.06291 | 1.09165 + 3 c | 2 h | 2.06291 | 1.09165 + 4 o | 3 c | 2.23810 | 1.18435 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 h | 3 c | 2 h | 115.68 + 1 h | 3 c | 4 o | 122.16 + 2 h | 3 c | 4 o | 122.16 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + + Scaling coordinates for geometry "endgeom" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "endgeom" -> " " + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 h 1.0000 0.00000000 0.85488575 0.91568825 + 2 h 1.0000 0.00000000 -0.94470138 -1.11116114 + 3 c 6.0000 0.00000000 0.10071217 -0.77208781 + 4 o 8.0000 0.00000000 -0.01089653 0.52279419 + + Atomic Mass + ----------- + + h 1.007825 + c 12.000000 + o 15.994910 + + + Effective nuclear repulsion energy (a.u.) 31.0474998702 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.8074518525 -1.2200944603 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 4 0.95076 + 2 Stretch 2 3 1.09903 + 3 Stretch 3 4 1.29968 + 4 Bend 1 4 3 109.48239 + 5 Bend 2 3 4 103.04387 + 6 Torsion 1 4 3 2 180.00000 + + + XYZ format geometry + ------------------- + 4 + endgeom + h 0.00000000 0.85488575 0.91568825 + h 0.00000000 -0.94470138 -1.11116114 + c 0.00000000 0.10071217 -0.77208781 + o 0.00000000 -0.01089653 0.52279419 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 2 h | 2.07686 | 1.09903 + 4 o | 1 h | 1.79668 | 0.95076 + 4 o | 3 c | 2.45604 | 1.29968 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 3 c | 4 o | 103.04 + 1 h | 4 o | 3 c | 109.48 + ------------------------------------------------------------------------------ + number of included internuclear angles: 2 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31g* on all atoms + + +@zts +@zts String method. +@zts Temperature = 0.00000 +@zts Covergence Tolerance = 0.00100 +@zts Step Size = 0.20000 +@zts Maximum Time Steps = 100 +@zts Number of replicas = 24 +@zts Number of histories = 3 +@zts algorithm = 3 (QN Fixed Point - Damped Verlet) +@zts String Interpolator = 1 +@zts First Replica = frozen +@zts Last Replica = frozen +@zts +@zts Step xrms xmax E start E middle E end E max E average Walltime + string: running bead 1 + Basis "ao basis" -> "ao basis" (cartesian) + ----- + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + o (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + h 6-31g* 2 2 2s + c 6-31g* 6 15 3s2p1d + o 6-31g* 6 15 3s2p1d + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000001.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.866331219572 + One-electron energy = -218.268468465449 + Two-electron energy = 72.603027003613 + Nuclear repulsion energy = 31.799110242265 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.746392 -2.029791 0.000000 0.000013 -0.000011 + 2 h 0.000000 -1.746392 -2.029791 -0.000000 -0.000013 -0.000011 + 3 c 0.000000 0.000000 -0.931740 0.000000 0.000000 0.000016 + 4 o 0.000000 0.000000 1.306357 -0.000000 -0.000000 0.000006 + + string: finished bead 1 energy= -113.866331 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.863180676338 + One-electron energy = -218.623785174745 + Two-electron energy = 72.790541261580 + Nuclear repulsion energy = 31.970063236827 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.742014 -1.861328 0.000000 -0.032941 0.031588 + 2 h 0.000000 -1.746702 -2.029220 0.000000 -0.003265 0.003692 + 3 c 0.000000 0.009232 -0.950365 -0.000000 0.029652 -0.034937 + 4 o 0.000000 -0.000816 1.296809 0.000000 0.006554 -0.000343 + + string: finished bead 2 energy= -113.863181 + + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853485643688 + One-electron energy = -218.969320933711 + Two-electron energy = 72.972607393719 + Nuclear repulsion energy = 32.143227896304 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.737504 -1.691891 -0.000000 -0.077468 0.063284 + 2 h 0.000000 -1.747014 -2.027673 -0.000000 -0.006851 0.007403 + 3 c 0.000000 0.018477 -0.968007 0.000000 0.069950 -0.068793 + 4 o 0.000000 -0.001625 1.288238 -0.000000 0.014368 -0.001894 + + string: finished bead 3 energy= -113.853486 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.837508307665 + One-electron energy = -219.292969690494 + Two-electron energy = 73.143880520448 + Nuclear repulsion energy = 32.311580862381 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.732470 -1.521677 -0.000000 -0.131170 0.090538 + 2 h 0.000000 -1.747719 -2.025346 0.000000 -0.010493 0.011038 + 3 c 0.000000 0.027345 -0.984861 -0.000000 0.117997 -0.096503 + 4 o 0.000000 -0.002820 1.280447 0.000000 0.023665 -0.005073 + + string: finished bead 4 energy= -113.837508 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.816445966098 + One-electron energy = -219.580902343621 + Two-electron energy = 73.297875975291 + Nuclear repulsion energy = 32.466580402232 + + Time for solution = 2.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.727303 -1.351663 -0.000000 -0.188267 0.108823 + 2 h 0.000000 -1.748426 -2.023215 0.000000 -0.013863 0.014464 + 3 c 0.000000 0.036225 -1.001903 0.000000 0.167562 -0.112987 + 4 o 0.000000 -0.004009 1.272460 -0.000000 0.034569 -0.010300 + + string: finished bead 5 energy= -113.816446 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.792318201548 + One-electron energy = -219.818893591967 + Two-electron energy = 73.427321276808 + Nuclear repulsion energy = 32.599254113610 + + Time for solution = 2.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.721809 -1.181262 -0.000000 -0.240048 0.115373 + 2 h 0.000000 -1.749330 -2.020693 -0.000000 -0.016629 0.017485 + 3 c 0.000000 0.044924 -1.018548 0.000000 0.209697 -0.114980 + 4 o 0.000000 -0.005386 1.264863 0.000000 0.046979 -0.017878 + + string: finished bead 6 energy= -113.792318 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767508438190 + One-electron energy = -219.994013834949 + Two-electron energy = 73.524552361171 + Nuclear repulsion energy = 32.701953035588 + + Time for solution = 2.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.716573 -1.011647 -0.000000 -0.277119 0.110720 + 2 h 0.000000 -1.749845 -2.018954 -0.000000 -0.018494 0.019859 + 3 c 0.000000 0.054027 -1.035966 0.000000 0.235201 -0.102776 + 4 o 0.000000 -0.006366 1.256484 -0.000000 0.060413 -0.027803 + + string: finished bead 7 energy= -113.767508 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.744099397857 + One-electron energy = -220.096929362549 + Two-electron energy = 73.582539454109 + Nuclear repulsion energy = 32.770290510583 + + Time for solution = 2.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.711238 -0.841978 0.000000 -0.292834 0.098708 + 2 h 0.000000 -1.750558 -2.016482 0.000000 -0.019272 0.021368 + 3 c 0.000000 0.063136 -1.052999 -0.000000 0.238274 -0.080493 + 4 o 0.000000 -0.006898 1.248498 0.000000 0.073831 -0.039583 + + string: finished bead 8 energy= -113.744099 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.723377859011 + One-electron energy = -220.124083469542 + Two-electron energy = 73.596275037007 + Nuclear repulsion energy = 32.804430573523 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.705638 -0.672117 -0.000000 -0.286046 0.083970 + 2 h 0.000000 -1.751470 -2.013815 -0.000000 -0.018881 0.021895 + 3 c 0.000000 0.072053 -1.069834 0.000000 0.219523 -0.053858 + 4 o 0.000000 -0.007625 1.240706 -0.000000 0.085405 -0.052008 + + string: finished bead 9 energy= -113.723378 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.705894342189 + One-electron energy = -220.078999342346 + Two-electron energy = 73.564086918330 + Nuclear repulsion energy = 32.809018081827 + + Time for solution = 2.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.700071 -0.502591 -0.000000 -0.260971 0.068647 + 2 h 0.000000 -1.752580 -2.010807 0.000000 -0.017245 0.021418 + 3 c 0.000000 0.080961 -1.086680 0.000000 0.185969 -0.027007 + 4 o 0.000000 -0.007912 1.232916 -0.000000 0.092247 -0.063057 + + string: finished bead 10 energy= -113.705894 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.692072404035 + One-electron energy = -219.972140832157 + Two-electron energy = 73.488375658079 + Nuclear repulsion energy = 32.791692770044 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.694371 -0.332734 -0.000000 -0.224580 0.050523 + 2 h 0.000000 -1.753495 -2.008142 -0.000000 -0.014254 0.019951 + 3 c 0.000000 0.089887 -1.103510 0.000000 0.148052 -0.000365 + 4 o 0.000000 -0.008636 1.225123 -0.000000 0.090782 -0.070108 + + string: finished bead 11 energy= -113.692072 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.682805443214 + One-electron energy = -219.820727015542 + Two-electron energy = 73.377103248497 + Nuclear repulsion energy = 32.760818323831 + + Time for solution = 3.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.688998 -0.163463 0.000000 -0.183795 0.025778 + 2 h 0.000000 -1.754017 -2.006062 0.000000 -0.009904 0.017609 + 3 c 0.000000 0.099213 -1.120921 -0.000000 0.115315 0.027592 + 4 o 0.000000 -0.008963 1.216746 -0.000000 0.078383 -0.070979 + + string: finished bead 12 energy= -113.682805 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.679348917015 + One-electron energy = -219.647590537697 + Two-electron energy = 73.244975356427 + Nuclear repulsion energy = 32.723266264256 + + Time for solution = 2.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.683560 0.005671 0.000000 -0.144872 -0.006004 + 2 h 0.000000 -1.754932 -2.003444 -0.000000 -0.004643 0.014704 + 3 c 0.000000 0.108323 -1.138154 0.000000 0.093050 0.056655 + 4 o 0.000000 -0.009051 1.208565 -0.000000 0.056465 -0.065354 + + string: finished bead 13 energy= -113.679349 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.682394079571 + One-electron energy = -219.477808539788 + Two-electron energy = 73.112605441990 + Nuclear repulsion energy = 32.682809018226 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.678122 0.174806 -0.000000 -0.113762 -0.038955 + 2 h 0.000000 -1.755848 -2.000826 -0.000000 0.000546 0.011755 + 3 c 0.000000 0.117433 -1.155388 0.000000 0.080962 0.082614 + 4 o 0.000000 -0.009139 1.200385 -0.000000 0.032254 -0.055413 + + string: finished bead 14 energy= -113.682394 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.691175183467 + One-electron energy = -219.328186231638 + Two-electron energy = 72.997731843436 + Nuclear repulsion energy = 32.639279204734 + + Time for solution = 2.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.672684 0.343940 0.000000 -0.095058 -0.064364 + 2 h 0.000000 -1.756763 -1.998208 0.000000 0.004591 0.009255 + 3 c 0.000000 0.126543 -1.172621 -0.000000 0.074798 0.099666 + 4 o 0.000000 -0.009228 1.192204 -0.000000 0.015669 -0.044556 + + string: finished bead 15 energy= -113.691175 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.703631390573 + One-electron energy = -219.197520041357 + Two-electron energy = 72.905436466554 + Nuclear repulsion energy = 32.588452184229 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.667245 0.513075 0.000000 -0.090067 -0.077477 + 2 h 0.000000 -1.757678 -1.995590 -0.000000 0.006959 0.007401 + 3 c 0.000000 0.135653 -1.189855 0.000000 0.069895 0.104949 + 4 o 0.000000 -0.009316 1.184024 -0.000000 0.013213 -0.034873 + + string: finished bead 16 energy= -113.703631 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.717466063582 + One-electron energy = -219.067122065343 + Two-electron energy = 72.827028843269 + Nuclear repulsion energy = 32.522627158491 + + Time for solution = 2.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.661611 0.682599 0.000000 -0.096034 -0.079890 + 2 h 0.000000 -1.758790 -1.992583 0.000000 0.007790 0.006078 + 3 c 0.000000 0.144566 -1.206698 -0.000000 0.063573 0.099727 + 4 o 0.000000 -0.009601 1.176233 0.000000 0.024671 -0.025914 + + string: finished bead 17 energy= -113.717466 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.731089716068 + One-electron energy = -218.910208956593 + Two-electron energy = 72.747170543705 + Nuclear repulsion energy = 32.431948696819 + + Time for solution = 2.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.655976 0.852124 0.000000 -0.106814 -0.076534 + 2 h 0.000000 -1.759902 -1.989575 -0.000000 0.007511 0.005033 + 3 c 0.000000 0.153479 -1.223541 -0.000000 0.055221 0.087425 + 4 o 0.000000 -0.009886 1.168443 -0.000000 0.044082 -0.015924 + + string: finished bead 18 energy= -113.731090 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.743847296875 + One-electron energy = -218.700979733156 + Two-electron energy = 72.650700391976 + Nuclear repulsion energy = 32.306432044305 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.650144 1.022038 -0.000000 -0.114553 -0.071589 + 2 h 0.000000 -1.761211 -1.986177 -0.000000 0.006583 0.004076 + 3 c 0.000000 0.162196 -1.239995 0.000000 0.045343 0.071541 + 4 o 0.000000 -0.010368 1.161042 -0.000000 0.062628 -0.004028 + + string: finished bead 19 energy= -113.743847 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.755628042433 + One-electron energy = -218.420679585412 + Two-electron energy = 72.526694546113 + Nuclear repulsion energy = 32.138356996866 + + Time for solution = 2.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.644313 1.191953 0.000000 -0.112279 -0.066113 + 2 h 0.000000 -1.762519 -1.982779 -0.000000 0.005345 0.003127 + 3 c 0.000000 0.170913 -1.256448 0.000000 0.034809 0.054726 + 4 o 0.000000 -0.010849 1.153641 -0.000000 0.072125 0.008260 + + string: finished bead 20 energy= -113.755628 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.766268113113 + One-electron energy = -218.060310953473 + Two-electron energy = 72.369710590419 + Nuclear repulsion energy = 31.924332249941 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.638214 1.361796 -0.000000 -0.096574 -0.058234 + 2 h 0.000000 -1.763443 -1.980117 0.000000 0.003992 0.002195 + 3 c 0.000000 0.179877 -1.273258 -0.000000 0.024467 0.038637 + 4 o 0.000000 -0.011556 1.145847 0.000000 0.068116 0.017402 + + string: finished bead 21 energy= -113.766268 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.775160077549 + One-electron energy = -217.620995751556 + Two-electron energy = 72.179588282869 + Nuclear repulsion energy = 31.666247391138 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.631854 1.532027 -0.000000 -0.068901 -0.045130 + 2 h 0.000000 -1.764562 -1.977065 -0.000000 0.002630 0.001328 + 3 c 0.000000 0.188653 -1.289673 -0.000000 0.014983 0.024075 + 4 o 0.000000 -0.012455 1.138444 0.000000 0.051288 0.019727 + + string: finished bead 22 energy= -113.775160 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.781276597694 + One-electron energy = -217.112276520901 + Two-electron energy = 71.960259214035 + Nuclear repulsion energy = 31.370740709173 + + Time for solution = 2.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.625231 1.702646 -0.000000 -0.034530 -0.025380 + 2 h 0.000000 -1.765879 -1.973624 0.000000 0.001294 0.000580 + 3 c 0.000000 0.197238 -1.305696 0.000000 0.006768 0.011246 + 4 o 0.000000 -0.013547 1.131429 0.000000 0.026468 0.013554 + + string: finished bead 23 energy= -113.781277 + + string: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2co_zts_par_dat_000024.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.3s + + + Starting SCF solution at 0.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.783516085452 + One-electron energy = -216.549191859929 + Two-electron energy = 71.718175904245 + Nuclear repulsion energy = 31.047499870231 + + Time for solution = 2.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.618539 1.873260 -0.000000 -0.000001 -0.000001 + 2 h 0.000000 -1.767200 -1.970185 -0.000000 0.000001 -0.000000 + 3 c 0.000000 0.205828 -1.321717 0.000000 -0.000001 0.000000 + 4 o 0.000000 -0.014639 1.124413 0.000000 0.000002 0.000000 + + string: finished bead 24 energy= -113.783516 + + string: iteration # 1 + string: Fixed Point step + string: = 5.5332323762356021E-002 + string: = 5.5332323762356021E-002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864218938624 + One-electron energy = -219.131939473763 + Two-electron energy = 73.023695060280 + Nuclear repulsion energy = 32.244025474859 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.783637 -1.865769 -0.000000 -0.000094 0.016721 + 2 h -0.000000 -1.746423 -2.029840 0.000000 0.003589 0.003743 + 3 c 0.000000 -0.028116 -0.915061 -0.000000 -0.015493 0.023179 + 4 o -0.000000 0.001853 1.290599 0.000000 0.011998 -0.043643 + + string: finished bead 2 energy= -113.864219 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.857723099335 + One-electron energy = -219.766610050146 + Two-electron energy = 73.336904959588 + Nuclear repulsion energy = 32.571981991224 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.837303 -1.717535 0.000000 0.010811 0.029964 + 2 h -0.000000 -1.746351 -2.029991 -0.000000 0.011855 0.009838 + 3 c -0.000000 -0.066120 -0.908061 0.000000 -0.048420 0.043087 + 4 o -0.000000 0.011153 1.272254 -0.000000 0.025754 -0.082889 + + string: finished bead 3 energy= -113.857723 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.846970622010 + One-electron energy = -220.052515789586 + Two-electron energy = 73.486212391894 + Nuclear repulsion energy = 32.719332775682 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.898035 -1.570654 0.000000 0.025171 0.043775 + 2 h -0.000000 -1.746371 -2.030154 -0.000000 0.024073 0.018780 + 3 c -0.000000 -0.107870 -0.912810 -0.000000 -0.089498 0.042082 + 4 o -0.000000 0.017629 1.257504 0.000000 0.040254 -0.104637 + + string: finished bead 4 energy= -113.846971 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832637056500 + One-electron energy = -219.978202971200 + Two-electron energy = 73.468076349741 + Nuclear repulsion energy = 32.677489564959 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.955938 -1.415536 0.000000 0.035798 0.060157 + 2 h 0.000000 -1.746350 -2.030102 -0.000000 0.038682 0.030198 + 3 c -0.000000 -0.142992 -0.932689 -0.000000 -0.129851 0.012902 + 4 o -0.000000 0.020484 1.247167 0.000000 0.055372 -0.103256 + + string: finished bead 5 energy= -113.832637 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815977440180 + One-electron energy = -219.619918881886 + Two-electron energy = 73.319945937309 + Nuclear repulsion energy = 32.483995504397 + + Time for solution = 2.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.000171 -1.251681 -0.000000 0.038710 0.077997 + 2 h 0.000000 -1.746337 -2.029946 -0.000000 0.052398 0.041690 + 3 c -0.000000 -0.160544 -0.968332 0.000000 -0.160792 -0.036591 + 4 o 0.000000 0.021213 1.240344 0.000000 0.069684 -0.083096 + + string: finished bead 6 energy= -113.815977 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.798731146126 + One-electron energy = -219.127104469309 + Two-electron energy = 73.110321628147 + Nuclear repulsion energy = 32.218051695036 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.022256 -1.084093 -0.000000 0.032927 0.094275 + 2 h -0.000000 -1.747466 -2.025358 -0.000000 0.060570 0.049384 + 3 c 0.000000 -0.155264 -1.010434 0.000000 -0.173805 -0.087905 + 4 o -0.000000 0.021345 1.239764 -0.000000 0.080308 -0.055754 + + string: finished bead 7 energy= -113.798731 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.781714188512 + One-electron energy = -218.634089696847 + Two-electron energy = 72.897754479894 + Nuclear repulsion energy = 31.954621028441 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.021049 -0.926017 0.000000 0.019892 0.106205 + 2 h 0.000000 -1.752395 -2.020519 0.000000 0.060973 0.051471 + 3 c -0.000000 -0.132887 -1.056268 -0.000000 -0.166621 -0.126719 + 4 o 0.000000 0.021335 1.238952 0.000000 0.085757 -0.030957 + + string: finished bead 8 energy= -113.781714 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.764237094361 + One-electron energy = -218.197468684491 + Two-electron energy = 72.704866912144 + Nuclear repulsion energy = 31.728364677986 + + Time for solution = 2.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.998591 -0.779465 0.000000 0.002935 0.111904 + 2 h 0.000000 -1.767980 -2.010354 -0.000000 0.055715 0.049211 + 3 c -0.000000 -0.107740 -1.099280 0.000000 -0.145166 -0.148814 + 4 o 0.000000 0.021338 1.238316 -0.000000 0.086516 -0.012300 + + string: finished bead 9 energy= -113.764237 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.745520888310 + One-electron energy = -217.819385528615 + Two-electron energy = 72.530136593661 + Nuclear repulsion energy = 31.543728046644 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.967354 -0.632404 -0.000000 -0.014273 0.109653 + 2 h -0.000000 -1.783789 -2.000468 0.000000 0.048305 0.044881 + 3 c -0.000000 -0.080758 -1.138627 0.000000 -0.116987 -0.155494 + 4 o 0.000000 0.021185 1.237373 -0.000000 0.082955 0.000960 + + string: finished bead 10 energy= -113.745521 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.726318850804 + One-electron energy = -217.487962612723 + Two-electron energy = 72.365576585687 + Nuclear repulsion energy = 31.396067176233 + + Time for solution = 2.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.931892 -0.479549 -0.000000 -0.027196 0.096861 + 2 h 0.000000 -1.798229 -1.990671 -0.000000 0.041771 0.039677 + 3 c -0.000000 -0.055884 -1.173433 0.000000 -0.088121 -0.147428 + 4 o 0.000000 0.021106 1.236681 0.000000 0.073546 0.010890 + + string: finished bead 11 energy= -113.726319 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.709056974005 + One-electron energy = -217.192834828016 + Two-electron energy = 72.203475462215 + Nuclear repulsion energy = 31.280302391796 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.895569 -0.318277 0.000000 -0.032282 0.070623 + 2 h -0.000000 -1.809049 -1.982431 0.000000 0.037911 0.033976 + 3 c 0.000000 -0.034014 -1.204306 -0.000000 -0.061033 -0.125027 + 4 o 0.000000 0.021093 1.235823 0.000000 0.055403 0.020428 + + string: finished bead 12 energy= -113.709057 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 5.0s + + + Starting SCF solution at 5.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.697147545586 + One-electron energy = -216.949365028763 + Two-electron energy = 72.049062512364 + Nuclear repulsion energy = 31.203154970813 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.859154 -0.146822 0.000000 -0.028397 0.030396 + 2 h 0.000000 -1.817236 -1.974664 0.000000 0.038222 0.028081 + 3 c -0.000000 -0.018655 -1.230341 -0.000000 -0.037019 -0.090077 + 4 o 0.000000 0.021008 1.234947 0.000000 0.027195 0.031600 + + string: finished bead 13 energy= -113.697148 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.693913072766 + One-electron energy = -216.765526762236 + Two-electron energy = 71.910989869166 + Nuclear repulsion energy = 31.160623820304 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.825372 0.032303 -0.000000 -0.019852 -0.015970 + 2 h 0.000000 -1.824155 -1.965213 0.000000 0.041104 0.022459 + 3 c -0.000000 -0.008349 -1.251242 -0.000000 -0.015649 -0.051106 + 4 o 0.000000 0.021001 1.234487 0.000000 -0.005603 0.044617 + + string: finished bead 14 energy= -113.693913 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699621830318 + One-electron energy = -216.652082791935 + Two-electron energy = 71.807022358184 + Nuclear repulsion energy = 31.145438603433 + + Time for solution = 3.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.798622 0.213469 -0.000000 -0.013491 -0.053795 + 2 h 0.000000 -1.826386 -1.959985 0.000000 0.043920 0.018024 + 3 c -0.000000 0.003043 -1.272071 -0.000000 0.000871 -0.020209 + 4 o 0.000000 0.021105 1.229596 0.000000 -0.031300 0.055980 + + string: finished bead 15 energy= -113.699622 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711401739386 + One-electron energy = -216.615254140413 + Two-electron energy = 71.751870310901 + Nuclear repulsion energy = 31.151982090126 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.781852 0.392633 0.000000 -0.012797 -0.073752 + 2 h 0.000000 -1.828931 -1.954372 -0.000000 0.045091 0.015125 + 3 c -0.000000 0.013773 -1.291389 0.000000 0.010059 -0.003137 + 4 o 0.000000 0.020957 1.220386 -0.000000 -0.042353 0.061763 + + string: finished bead 16 energy= -113.711402 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.725465539278 + One-electron energy = -216.626763849556 + Two-electron energy = 71.736676579125 + Nuclear repulsion energy = 31.164621731154 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.780940 0.565670 0.000000 -0.014346 -0.077984 + 2 h 0.000000 -1.835886 -1.942807 0.000000 0.043432 0.013318 + 3 c 0.000000 0.023635 -1.306490 -0.000000 0.013688 0.002969 + 4 o 0.000000 0.019896 1.207659 0.000000 -0.042775 0.061697 + + string: finished bead 17 energy= -113.725466 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.739222632147 + One-electron energy = -216.649003984551 + Two-electron energy = 71.741483466914 + Nuclear repulsion energy = 31.168297885490 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.798609 0.726051 -0.000000 -0.009747 -0.074264 + 2 h -0.000000 -1.847185 -1.928023 0.000000 0.038810 0.012095 + 3 c 0.000000 0.034272 -1.320099 0.000000 0.015291 0.004704 + 4 o -0.000000 0.017208 1.187601 -0.000000 -0.044354 0.057465 + + string: finished bead 18 energy= -113.739223 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.751437919425 + One-electron energy = -216.683451413893 + Two-electron energy = 71.760639702737 + Nuclear repulsion energy = 31.171373791732 + + Time for solution = 2.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.825408 0.876735 -0.000000 0.002633 -0.066764 + 2 h 0.000000 -1.862487 -1.911214 -0.000000 0.032306 0.011147 + 3 c -0.000000 0.044484 -1.331963 0.000000 0.016707 0.006786 + 4 o 0.000000 0.013133 1.161742 0.000000 -0.051647 0.048832 + + string: finished bead 19 energy= -113.751438 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.761806363337 + One-electron energy = -216.754035741318 + Two-electron energy = 71.799086388094 + Nuclear repulsion energy = 31.193142989887 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.846392 1.027530 0.000000 0.015644 -0.055772 + 2 h 0.000000 -1.880709 -1.893140 -0.000000 0.025145 0.010136 + 3 c -0.000000 0.052761 -1.340933 0.000000 0.017500 0.010255 + 4 o 0.000000 0.010500 1.134550 0.000000 -0.058289 0.035381 + + string: finished bead 20 energy= -113.761806 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.770530087489 + One-electron energy = -216.851127389595 + Two-electron energy = 71.848832167802 + Nuclear repulsion energy = 31.231765134303 + + Time for solution = 2.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.847745 1.188000 -0.000000 0.022067 -0.041753 + 2 h 0.000000 -1.903042 -1.872456 0.000000 0.018050 0.008629 + 3 c -0.000000 0.056049 -1.344553 -0.000000 0.016417 0.013601 + 4 o 0.000000 0.011007 1.113258 0.000000 -0.056534 0.019522 + + string: finished bead 21 energy= -113.770530 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.777514629074 + One-electron energy = -216.910580703752 + Two-electron energy = 71.879309795142 + Nuclear repulsion energy = 31.253756279536 + + Time for solution = 2.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.821615 1.361734 -0.000000 0.019045 -0.026503 + 2 h 0.000000 -1.924441 -1.856775 -0.000000 0.011333 0.006349 + 3 c 0.000000 0.057213 -1.345630 0.000000 0.012697 0.014195 + 4 o -0.000000 0.014222 1.100520 0.000000 -0.043074 0.005959 + + string: finished bead 22 energy= -113.777515 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 4.9s + + + Starting SCF solution at 4.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782044078988 + One-electron energy = -216.834387589038 + Two-electron energy = 71.846303362095 + Nuclear repulsion energy = 31.206040147956 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.767369 1.547964 -0.000000 0.009038 -0.012339 + 2 h -0.000000 -1.940915 -1.852063 0.000000 0.005209 0.003319 + 3 c -0.000000 0.058949 -1.346823 0.000000 0.006701 0.009704 + 4 o -0.000000 0.016423 1.098219 -0.000000 -0.020948 -0.000684 + + string: finished bead 23 energy= -113.782044 + + string: sum0,sum0_old= 0.57944348745805385 1.3279757702965445 1 T 1.0000000000000000 1 + string: gmax,grms,xrms,xmax= 0.17380485814836577 4.4854838687412510E-002 0.11835543994699506 0.64426740674365690 +@zts 1 0.118355 0.644267 -113.8663312 -113.6971475 -113.7835161 -113.6939131 -113.7709608 9.6 + string: Path Energy # 1 + string: 1 -113.86633121957185 + string: 2 -113.86421893862362 + string: 3 -113.85772309933492 + string: 4 -113.84697062201033 + string: 5 -113.83263705649999 + string: 6 -113.81597744018035 + string: 7 -113.79873114612563 + string: 8 -113.78171418851230 + string: 9 -113.76423709436072 + string: 10 -113.74552088831001 + string: 11 -113.72631885080365 + string: 12 -113.70905697400522 + string: 13 -113.69714754558636 + string: 14 -113.69391307276585 + string: 15 -113.69962183031826 + string: 16 -113.71140173938582 + string: 17 -113.72546553927778 + string: 18 -113.73922263214735 + string: 19 -113.75143791942455 + string: 20 -113.76180636333748 + string: 21 -113.77053008748939 + string: 22 -113.77751462907376 + string: 23 -113.78204407898785 + string: 24 -113.78351608545202 + string: iteration # 2 + string: Fixed Point step + string: = 1.8678510644516959E-002 + string: = 1.6785401052315217E-002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.6s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864536540252 + One-electron energy = -218.091638763759 + Two-electron energy = 72.536498836123 + Nuclear repulsion energy = 31.690603387384 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.809909 -1.877825 -0.000000 0.004348 0.015116 + 2 h -0.000000 -1.749818 -2.032301 0.000000 0.001284 0.003068 + 3 c 0.000000 -0.016212 -0.941419 -0.000000 -0.018162 -0.031440 + 4 o -0.000000 0.023910 1.316042 0.000000 0.012530 0.013257 + + string: finished bead 2 energy= -113.864537 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.859409234369 + One-electron energy = -217.925088186794 + Two-electron energy = 72.474297847124 + Nuclear repulsion energy = 31.591381105300 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.895067 -1.727500 0.000000 0.016525 0.026902 + 2 h -0.000000 -1.753129 -2.034916 -0.000000 0.000993 0.005542 + 3 c -0.000000 -0.026841 -0.947572 0.000000 -0.042825 -0.050238 + 4 o -0.000000 0.047568 1.321734 -0.000000 0.025307 0.017795 + + string: finished bead 3 energy= -113.859409 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.851673247181 + One-electron energy = -218.186440598030 + Two-electron energy = 72.612964071707 + Nuclear repulsion energy = 31.721803279143 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.988877 -1.579223 0.000000 0.029580 0.039458 + 2 h 0.000000 -1.758766 -2.038867 0.000000 -0.003082 0.006092 + 3 c -0.000000 -0.027093 -0.947646 -0.000000 -0.063669 -0.040061 + 4 o -0.000000 0.072043 1.306031 0.000000 0.037171 -0.005489 + + string: finished bead 4 energy= -113.851673 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.841485736842 + One-electron energy = -218.784454804927 + Two-electron energy = 72.911061595968 + Nuclear repulsion energy = 32.031907472116 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.050190 -1.438233 0.000000 0.033947 0.055002 + 2 h 0.000000 -1.784270 -2.032867 -0.000000 -0.010358 0.005792 + 3 c -0.000000 -0.027100 -0.947747 -0.000000 -0.070419 -0.012884 + 4 o -0.000000 0.085351 1.275279 -0.000000 0.046831 -0.047910 + + string: finished bead 5 energy= -113.841486 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.829337639341 + One-electron energy = -219.264498614978 + Two-electron energy = 73.156799474830 + Nuclear repulsion energy = 32.278361500808 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075222 -1.287995 -0.000000 0.028538 0.072345 + 2 h 0.000000 -1.816585 -2.007321 -0.000000 -0.016676 0.007219 + 3 c 0.000000 -0.025737 -0.949033 0.000000 -0.067159 0.000798 + 4 o -0.000000 0.087534 1.257206 -0.000000 0.055297 -0.080362 + + string: finished bead 6 energy= -113.829338 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.6s + + + Starting SCF solution at 9.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815732697795 + One-electron energy = -219.439895435658 + Two-electron energy = 73.261136346259 + Nuclear repulsion energy = 32.363026391604 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.090425 -1.134879 0.000000 0.016616 0.089095 + 2 h 0.000000 -1.826705 -1.993060 0.000000 -0.019953 0.010474 + 3 c -0.000000 -0.010371 -0.970584 -0.000000 -0.060676 -0.009042 + 4 o -0.000000 0.088247 1.240817 -0.000000 0.064012 -0.090527 + + string: finished bead 7 energy= -113.815733 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.799818094082 + One-electron energy = -219.349261903733 + Two-electron energy = 73.238896789626 + Nuclear repulsion energy = 32.310547020025 + + Time for solution = 2.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.089161 -0.981033 -0.000000 0.001598 0.103031 + 2 h 0.000000 -1.832033 -1.979682 0.000000 -0.020320 0.014494 + 3 c -0.000000 0.003926 -1.002898 -0.000000 -0.053503 -0.033703 + 4 o 0.000000 0.088209 1.230186 0.000000 0.072225 -0.083822 + + string: finished bead 8 energy= -113.799818 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.780838813634 + One-electron energy = -219.087898982176 + Two-electron energy = 73.130821726301 + Nuclear repulsion energy = 32.176238442242 + + Time for solution = 2.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.076136 -0.823691 -0.000000 -0.013350 0.112098 + 2 h -0.000000 -1.835032 -1.968353 -0.000000 -0.018373 0.018127 + 3 c -0.000000 0.015146 -1.039986 0.000000 -0.047000 -0.060549 + 4 o 0.000000 0.087974 1.224301 -0.000000 0.078722 -0.069676 + + string: finished bead 9 energy= -113.780839 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.759194210849 + One-electron energy = -218.732032463482 + Two-electron energy = 72.969243416644 + Nuclear repulsion energy = 32.003594835989 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.055823 -0.666232 -0.000000 -0.025024 0.113896 + 2 h 0.000000 -1.835473 -1.965500 0.000000 -0.014324 0.020697 + 3 c -0.000000 0.023834 -1.083741 0.000000 -0.042084 -0.080561 + 4 o 0.000000 0.088307 1.216176 -0.000000 0.081431 -0.054032 + + string: finished bead 10 energy= -113.759194 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.736627192352 + One-electron energy = -218.336409779272 + Two-electron energy = 72.776361638377 + Nuclear repulsion energy = 31.823420948543 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.026548 -0.499112 -0.000000 -0.030789 0.104982 + 2 h -0.000000 -1.837850 -1.958280 -0.000000 -0.007909 0.021766 + 3 c 0.000000 0.026152 -1.120792 0.000000 -0.038141 -0.088033 + 4 o 0.000000 0.088202 1.215842 -0.000000 0.076840 -0.038716 + + string: finished bead 11 energy= -113.736627 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.716218563071 + One-electron energy = -217.951096805994 + Two-electron energy = 72.571876299742 + Nuclear repulsion energy = 31.663001943181 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.992429 -0.326654 0.000000 -0.029208 0.080619 + 2 h -0.000000 -1.837630 -1.956225 0.000000 0.001133 0.020911 + 3 c -0.000000 0.025589 -1.156569 -0.000000 -0.032356 -0.078768 + 4 o 0.000000 0.088066 1.215119 0.000000 0.060431 -0.022762 + + string: finished bead 12 energy= -113.716219 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702249514673 + One-electron energy = -217.586368663030 + Two-electron energy = 72.359058399339 + Nuclear repulsion energy = 31.525060749019 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.956228 -0.152798 0.000000 -0.020756 0.039048 + 2 h -0.000000 -1.837416 -1.955055 0.000000 0.012098 0.018236 + 3 c -0.000000 0.023259 -1.190713 -0.000000 -0.021339 -0.054111 + 4 o 0.000000 0.088427 1.213774 -0.000000 0.029997 -0.003173 + + string: finished bead 13 energy= -113.702250 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.697919319133 + One-electron energy = -217.265456207583 + Two-electron energy = 72.153578035679 + Nuclear repulsion energy = 31.413958852770 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.918926 0.020368 -0.000000 -0.010352 -0.011185 + 2 h 0.000000 -1.837444 -1.954978 0.000000 0.023905 0.014572 + 3 c -0.000000 0.019648 -1.224349 -0.000000 -0.006742 -0.022942 + 4 o 0.000000 0.089987 1.210585 0.000000 -0.006810 0.019556 + + string: finished bead 14 energy= -113.697919 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.6s + + + Starting SCF solution at 9.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.703362005595 + One-electron energy = -217.060040582283 + Two-electron energy = 72.003323233561 + Nuclear repulsion energy = 31.353355343126 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.884370 0.200335 0.000000 -0.004511 -0.052123 + 2 h 0.000000 -1.837418 -1.950129 -0.000000 0.033706 0.011358 + 3 c -0.000000 0.017668 -1.249687 -0.000000 0.005543 0.002361 + 4 o 0.000000 0.090145 1.209647 0.000000 -0.034737 0.038405 + + string: finished bead 15 energy= -113.703362 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.6s + + + Starting SCF solution at 9.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.715055405876 + One-electron energy = -216.940850177716 + Two-electron energy = 71.907184088666 + Nuclear repulsion energy = 31.318610683174 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.859167 0.377823 0.000000 -0.006071 -0.073076 + 2 h 0.000000 -1.837624 -1.944150 -0.000000 0.040097 0.009408 + 3 c -0.000000 0.019424 -1.273632 0.000000 0.010940 0.013804 + 4 o 0.000000 0.090758 1.204783 -0.000000 -0.044966 0.049865 + + string: finished bead 16 energy= -113.715055 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.728826019400 + One-electron energy = -216.892464562997 + Two-electron energy = 71.861498003625 + Nuclear repulsion energy = 31.302140539972 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.848523 0.545160 0.000000 -0.012023 -0.076549 + 2 h 0.000000 -1.837812 -1.943296 0.000000 0.042364 0.008448 + 3 c 0.000000 0.026686 -1.301382 -0.000000 0.010815 0.014948 + 4 o -0.000000 0.089803 1.188237 0.000000 -0.041156 0.053154 + + string: finished bead 17 energy= -113.728826 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.742135121176 + One-electron energy = -216.883504923677 + Two-electron energy = 71.849537852025 + Nuclear repulsion energy = 31.291831950477 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.856575 0.703467 -0.000000 -0.013303 -0.071508 + 2 h -0.000000 -1.838883 -1.941260 0.000000 0.040561 0.007930 + 3 c 0.000000 0.039793 -1.326785 0.000000 0.009082 0.012872 + 4 o -0.000000 0.086702 1.163720 -0.000000 -0.036339 0.050706 + + string: finished bead 18 energy= -113.742135 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.754014498258 + One-electron energy = -216.900375090114 + Two-electron energy = 71.858893134498 + Nuclear repulsion energy = 31.287467457357 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.874261 0.855483 -0.000000 -0.006597 -0.063299 + 2 h 0.000000 -1.844429 -1.933342 -0.000000 0.036040 0.007474 + 3 c -0.000000 0.053677 -1.346194 0.000000 0.007817 0.011964 + 4 o 0.000000 0.082153 1.136236 0.000000 -0.037260 0.043860 + + string: finished bead 19 energy= -113.754014 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.764095007237 + One-electron energy = -216.922488372676 + Two-electron energy = 71.873953347510 + Nuclear repulsion energy = 31.284440017930 + + Time for solution = 2.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.888257 1.008013 0.000000 0.002359 -0.052552 + 2 h 0.000000 -1.860203 -1.912134 -0.000000 0.030124 0.006803 + 3 c -0.000000 0.061434 -1.356402 -0.000000 0.006899 0.012001 + 4 o 0.000000 0.079365 1.114443 0.000000 -0.039382 0.033748 + + string: finished bead 20 energy= -113.764095 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.6s + + + Starting SCF solution at 9.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.772244330039 + One-electron energy = -216.913955675709 + Two-electron energy = 71.874882443489 + Nuclear repulsion energy = 31.266828902182 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.889308 1.165303 -0.000000 0.008313 -0.039694 + 2 h 0.000000 -1.880293 -1.887345 0.000000 0.023304 0.005841 + 3 c -0.000000 0.066752 -1.363102 -0.000000 0.005864 0.011180 + 4 o -0.000000 0.078970 1.097950 0.000000 -0.037481 0.022673 + + string: finished bead 21 energy= -113.772244 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.7s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.778356677990 + One-electron energy = -216.857250996654 + Two-electron energy = 71.852536510404 + Nuclear repulsion energy = 31.226357808259 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.871717 1.329096 -0.000000 0.008861 -0.025959 + 2 h 0.000000 -1.901097 -1.865697 0.000000 0.015720 0.004456 + 3 c 0.000000 0.072172 -1.368764 0.000000 0.004537 0.008711 + 4 o -0.000000 0.080596 1.086547 0.000000 -0.029118 0.012792 + + string: finished bead 22 energy= -113.778357 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 9.6s + + + Starting SCF solution at 9.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782198433773 + One-electron energy = -216.743102961862 + Two-electron energy = 71.803343874863 + Nuclear repulsion energy = 31.157560653225 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834347 1.499940 -0.000000 0.005226 -0.012553 + 2 h -0.000000 -1.922776 -1.849199 0.000000 0.007718 0.002533 + 3 c -0.000000 0.076743 -1.372682 0.000000 0.002721 0.004951 + 4 o -0.000000 0.082586 1.080846 -0.000000 -0.015665 0.005069 + + string: finished bead 23 energy= -113.782198 + + string: sum0,sum0_old= 0.28883527324985858 0.57944348745805385 1 T 1.0000000000000000 2 + string: gmax,grms,xrms,xmax= 0.11389614781555868 3.1668600448074534E-002 5.7943316571618386E-002 0.39135340122822659 +@zts 2 0.057943 0.391353 -113.8663312 -113.7022495 -113.7835161 -113.6979193 -113.7768823 14.0 + string: Path Energy # 2 + string: 1 -113.86633121957185 + string: 2 -113.86453654025215 + string: 3 -113.85940923436947 + string: 4 -113.85167324718051 + string: 5 -113.84148573684244 + string: 6 -113.82933763934099 + string: 7 -113.81573269779531 + string: 8 -113.79981809408153 + string: 9 -113.78083881363416 + string: 10 -113.75919421084919 + string: 11 -113.73662719235170 + string: 12 -113.71621856307149 + string: 13 -113.70224951467289 + string: 14 -113.69791931913345 + string: 15 -113.70336200559549 + string: 16 -113.71505540587579 + string: 17 -113.72882601940029 + string: 18 -113.74213512117606 + string: 19 -113.75401449825847 + string: 20 -113.76409500723678 + string: 21 -113.77224433003896 + string: 22 -113.77835667799037 + string: 23 -113.78219843377305 + string: 24 -113.78351608545202 + string: iteration # 3 + string: Fixed Point step + string: = 1.3361583792952948E-002 + string: = 2.4830193795353197E-002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864176590735 + One-electron energy = -218.925892796397 + Two-electron energy = 72.920951948583 + Nuclear repulsion energy = 32.140764257080 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.817480 -1.928403 0.000000 0.008539 0.010786 + 2 h -0.000000 -1.780253 -2.048598 -0.000000 -0.012561 -0.004813 + 3 c 0.000000 -0.000514 -0.931471 -0.000000 -0.005416 0.040282 + 4 o -0.000000 0.040305 1.268716 0.000000 0.009438 -0.046255 + + string: finished bead 2 energy= -113.864177 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.859389865433 + One-electron energy = -219.067935549192 + Two-electron energy = 73.000567696127 + Nuclear repulsion energy = 32.207977987632 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.894155 -1.798232 0.000000 0.016341 0.022492 + 2 h 0.000000 -1.827261 -2.054581 0.000000 -0.026892 -0.008003 + 3 c -0.000000 -0.000712 -0.931410 -0.000000 -0.006858 0.050294 + 4 o -0.000000 0.046955 1.257855 -0.000000 0.017408 -0.064783 + + string: finished bead 3 energy= -113.859390 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853994744325 + One-electron energy = -218.460217805938 + Two-electron energy = 72.734437673456 + Nuclear repulsion energy = 31.871785388156 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.970482 -1.674129 0.000000 0.021756 0.034555 + 2 h 0.000000 -1.867540 -2.058621 0.000000 -0.038077 -0.007483 + 3 c -0.000000 0.006347 -0.963531 -0.000000 -0.008107 0.007059 + 4 o -0.000000 0.047365 1.257805 -0.000000 0.024427 -0.034131 + + string: finished bead 4 energy= -113.853995 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.845359339602 + One-electron energy = -217.582793385655 + Two-electron energy = 72.345432284892 + Nuclear repulsion energy = 31.392001761160 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.030453 -1.556651 0.000000 0.022201 0.047176 + 2 h 0.000000 -1.898290 -2.055972 0.000000 -0.045541 -0.003877 + 3 c -0.000000 0.017921 -1.016590 -0.000000 -0.006280 -0.054706 + 4 o -0.000000 0.047309 1.257853 -0.000000 0.029620 0.011408 + + string: finished bead 5 energy= -113.845359 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.833624260829 + One-electron energy = -217.220441725715 + Two-electron energy = 72.198792912358 + Nuclear repulsion energy = 31.188024552527 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.066694 -1.416662 -0.000000 0.017671 0.061157 + 2 h 0.000000 -1.923531 -2.025904 0.000000 -0.049534 0.001382 + 3 c -0.000000 0.026074 -1.047811 0.000000 -0.003178 -0.090389 + 4 o -0.000000 0.047480 1.257592 -0.000000 0.035041 0.027850 + + string: finished bead 6 energy= -113.833624 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.821370148368 + One-electron energy = -217.628419935626 + Two-electron energy = 72.412290632696 + Nuclear repulsion energy = 31.394759154561 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.090387 -1.262787 0.000000 0.011112 0.076185 + 2 h -0.000000 -1.934066 -2.000119 -0.000000 -0.050199 0.006251 + 3 c 0.000000 0.030751 -1.059847 0.000000 -0.004385 -0.088218 + 4 o -0.000000 0.047739 1.235703 -0.000000 0.043473 0.005782 + + string: finished bead 7 energy= -113.821370 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.805906071887 + One-electron energy = -218.202400835986 + Two-electron energy = 72.701762944563 + Nuclear repulsion energy = 31.694731819536 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.101002 -1.096975 -0.000000 0.001884 0.091605 + 2 h 0.000000 -1.934025 -1.999785 0.000000 -0.048919 0.009868 + 3 c -0.000000 0.032106 -1.076953 -0.000000 -0.007732 -0.075070 + 4 o 0.000000 0.041736 1.201042 0.000000 0.054767 -0.026404 + + string: finished bead 8 energy= -113.805906 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.786429730393 + One-electron energy = -218.540876197917 + Two-electron energy = 72.876780880871 + Nuclear repulsion energy = 31.877665586653 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.097994 -0.915589 -0.000000 -0.008303 0.104620 + 2 h 0.000000 -1.933597 -1.991592 -0.000000 -0.046239 0.012547 + 3 c -0.000000 0.031449 -1.089421 0.000000 -0.011762 -0.068375 + 4 o 0.000000 0.041831 1.184457 -0.000000 0.066304 -0.048791 + + string: finished bead 9 energy= -113.786430 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.763995034324 + One-electron energy = -218.616564727788 + Two-electron energy = 72.920643708345 + Nuclear repulsion energy = 31.931925985118 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.080742 -0.725859 -0.000000 -0.017102 0.111983 + 2 h 0.000000 -1.932768 -1.985465 0.000000 -0.041523 0.014071 + 3 c -0.000000 0.026232 -1.105026 0.000000 -0.016452 -0.067132 + 4 o 0.000000 0.042595 1.178858 -0.000000 0.075078 -0.058922 + + string: finished bead 10 energy= -113.763995 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.740431600889 + One-electron energy = -218.492594239276 + Two-electron energy = 72.858261862193 + Nuclear repulsion energy = 31.893900776194 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.050824 -0.536482 -0.000000 -0.021473 0.108903 + 2 h -0.000000 -1.932533 -1.985051 -0.000000 -0.033976 0.014238 + 3 c 0.000000 0.014806 -1.126972 0.000000 -0.020868 -0.064115 + 4 o 0.000000 0.043483 1.177054 -0.000000 0.076316 -0.059025 + + string: finished bead 11 energy= -113.740432 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.719299696850 + One-electron energy = -218.265668709230 + Two-electron energy = 72.731009955340 + Nuclear repulsion energy = 31.815359057041 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.015601 -0.359557 0.000000 -0.019194 0.089568 + 2 h -0.000000 -1.932645 -1.985013 0.000000 -0.023273 0.013001 + 3 c 0.000000 0.000652 -1.154276 -0.000000 -0.021389 -0.051353 + 4 o 0.000000 0.050469 1.174585 0.000000 0.063855 -0.051215 + + string: finished bead 12 energy= -113.719300 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.704459250448 + One-electron energy = -218.012706586573 + Two-electron energy = 72.572549736032 + Nuclear repulsion energy = 31.735697600093 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981912 -0.194953 0.000000 -0.010422 0.050825 + 2 h -0.000000 -1.932712 -1.984995 0.000000 -0.010132 0.009982 + 3 c -0.000000 -0.012714 -1.185952 0.000000 -0.014127 -0.024685 + 4 o 0.000000 0.064988 1.168035 -0.000000 0.034680 -0.036122 + + string: finished bead 13 energy= -113.704459 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699385327067 + One-electron energy = -217.764245173852 + Two-electron energy = 72.400501620334 + Nuclear repulsion energy = 31.664358226451 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.949845 -0.042866 0.000000 -0.000352 -0.000290 + 2 h 0.000000 -1.932895 -1.984953 0.000000 0.004290 0.005672 + 3 c -0.000000 -0.025248 -1.221872 -0.000000 -0.000052 0.008353 + 4 o -0.000000 0.086955 1.157207 -0.000000 -0.003887 -0.013734 + + string: finished bead 14 energy= -113.699385 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.704413691613 + One-electron energy = -217.583503625122 + Two-electron energy = 72.258509805951 + Nuclear repulsion energy = 31.620580127558 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.922754 0.104768 0.000000 0.004387 -0.045303 + 2 h 0.000000 -1.932977 -1.984886 -0.000000 0.017145 0.001664 + 3 c -0.000000 -0.034366 -1.260036 0.000000 0.013485 0.034764 + 4 o -0.000000 0.111244 1.141460 -0.000000 -0.035017 0.008875 + + string: finished bead 15 energy= -113.704414 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.716365795907 + One-electron energy = -217.472850954770 + Two-electron energy = 72.160545059574 + Nuclear repulsion energy = 31.595940099290 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.898494 0.256178 0.000000 -0.000673 -0.070140 + 2 h 0.000000 -1.933061 -1.984756 -0.000000 0.027075 -0.000880 + 3 c -0.000000 -0.040554 -1.297651 0.000000 0.019137 0.045550 + 4 o 0.000000 0.131911 1.124350 -0.000000 -0.045540 0.025470 + + string: finished bead 16 energy= -113.716366 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.730689066290 + One-electron energy = -217.421402381624 + Two-electron energy = 72.106866447768 + Nuclear repulsion energy = 31.583846867567 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.878187 0.419193 0.000000 -0.014465 -0.074148 + 2 h 0.000000 -1.933491 -1.984080 0.000000 0.032916 -0.001888 + 3 c -0.000000 -0.041955 -1.331507 -0.000000 0.016825 0.043441 + 4 o 0.000000 0.140832 1.107567 0.000000 -0.035276 0.032596 + + string: finished bead 17 energy= -113.730689 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.744028609192 + One-electron energy = -217.373918278779 + Two-electron energy = 72.072299614134 + Nuclear repulsion energy = 31.557590055453 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.873922 0.581572 -0.000000 -0.025772 -0.067464 + 2 h -0.000000 -1.934036 -1.982100 0.000000 0.033767 -0.001845 + 3 c 0.000000 -0.034124 -1.363232 0.000000 0.011780 0.036001 + 4 o -0.000000 0.138921 1.086292 -0.000000 -0.019775 0.033308 + + string: finished bead 18 energy= -113.744029 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.755661195450 + One-electron energy = -217.320817538513 + Two-electron energy = 72.046886130712 + Nuclear repulsion energy = 31.518270212352 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.883508 0.734024 -0.000000 -0.026343 -0.058776 + 2 h -0.000000 -1.934958 -1.980023 -0.000000 0.031273 -0.001358 + 3 c -0.000000 -0.019929 -1.394433 0.000000 0.007397 0.029392 + 4 o 0.000000 0.131968 1.057550 0.000000 -0.012327 0.030741 + + string: finished bead 19 energy= -113.755661 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.765512330003 + One-electron energy = -217.256252743762 + Two-electron energy = 72.020660356925 + Nuclear repulsion energy = 31.470080056834 + + Time for solution = 2.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.892130 0.883640 0.000000 -0.022106 -0.048858 + 2 h 0.000000 -1.936668 -1.976611 -0.000000 0.027327 -0.000855 + 3 c -0.000000 -0.003722 -1.424164 0.000000 0.003540 0.023601 + 4 o -0.000000 0.126150 1.026827 0.000000 -0.008761 0.026111 + + string: finished bead 20 energy= -113.765512 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.773331793682 + One-electron energy = -217.132030633123 + Two-electron energy = 71.968283771621 + Nuclear repulsion energy = 31.390415067819 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.893201 1.033080 -0.000000 -0.016642 -0.037770 + 2 h 0.000000 -1.938418 -1.973281 0.000000 0.022236 -0.000400 + 3 c -0.000000 0.014896 -1.454511 -0.000000 0.000496 0.016909 + 4 o -0.000000 0.123102 0.997062 0.000000 -0.006089 0.021261 + + string: finished bead 21 energy= -113.773332 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.1s + + + Starting SCF solution at 14.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.778961648227 + One-electron energy = -216.944193411911 + Two-electron energy = 71.887368099021 + Nuclear repulsion energy = 31.277863664664 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.890948 1.175454 -0.000000 -0.009926 -0.025827 + 2 h 0.000000 -1.939239 -1.971769 0.000000 0.015802 0.000040 + 3 c -0.000000 0.038399 -1.489294 0.000000 -0.000809 0.009815 + 4 o -0.000000 0.127114 0.964555 0.000000 -0.005067 0.015972 + + string: finished bead 22 energy= -113.778962 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 14.0s + + + Starting SCF solution at 14.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782369055320 + One-electron energy = -216.725423734957 + Two-electron energy = 71.792754497200 + Nuclear repulsion energy = 31.150300182437 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.873827 1.326906 -0.000000 -0.003153 -0.013031 + 2 h -0.000000 -1.944696 -1.965104 0.000000 0.008059 0.000301 + 3 c -0.000000 0.060336 -1.515234 -0.000000 -0.000417 0.003621 + 4 o 0.000000 0.128789 0.940911 0.000000 -0.004489 0.009108 + + string: finished bead 23 energy= -113.782369 + + string: sum0,sum0_old= 0.24173989583822242 0.28883527324985858 1 T 1.0000000000000000 3 + string: gmax,grms,xrms,xmax= 0.11198332193003080 2.8971962969863835E-002 8.5226396119814710E-002 0.60896037264811931 +@zts 3 0.085226 0.608960 -113.8663312 -113.7044593 -113.7835161 -113.6993853 -113.7791251 18.2 + string: Path Energy # 3 + string: 1 -113.86633121957185 + string: 2 -113.86417659073462 + string: 3 -113.85938986543290 + string: 4 -113.85399474432539 + string: 5 -113.84535933960194 + string: 6 -113.83362426082945 + string: 7 -113.82137014836840 + string: 8 -113.80590607188724 + string: 9 -113.78642973039295 + string: 10 -113.76399503432447 + string: 11 -113.74043160088871 + string: 12 -113.71929969684950 + string: 13 -113.70445925044793 + string: 14 -113.69938532706718 + string: 15 -113.70441369161337 + string: 16 -113.71636579590677 + string: 17 -113.73068906629030 + string: 18 -113.74402860919211 + string: 19 -113.75566119544956 + string: 20 -113.76551233000296 + string: 21 -113.77333179368216 + string: 22 -113.77896164822670 + string: 23 -113.78236905532009 + string: 24 -113.78351608545202 + string: iteration # 4 + string: Fixed Point step + string: = 1.0017827801429567E-002 + string: = 1.5254096032713200E-002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864675872499 + One-electron energy = -217.846069919002 + Two-electron energy = 72.417914962696 + Nuclear repulsion energy = 31.563479083807 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.813304 -1.909446 0.000000 0.005533 0.011913 + 2 h -0.000000 -1.801183 -2.050354 0.000000 -0.016472 -0.004381 + 3 c 0.000000 -0.007151 -0.952177 -0.000000 0.003462 -0.024502 + 4 o -0.000000 0.000201 1.306569 0.000000 0.007476 0.016970 + + string: finished bead 2 energy= -113.864676 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860343616498 + One-electron energy = -217.881301943959 + Two-electron energy = 72.448626810260 + Nuclear repulsion energy = 31.572331517201 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.874985 -1.793793 0.000000 0.011596 0.022568 + 2 h 0.000000 -1.876967 -2.031384 0.000000 -0.034786 -0.006995 + 3 c -0.000000 -0.007009 -0.952391 0.000000 0.010832 -0.021165 + 4 o -0.000000 0.003088 1.299761 -0.000000 0.012358 0.005592 + + string: finished bead 3 energy= -113.860344 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853773373925 + One-electron energy = -218.291584812977 + Two-electron energy = 72.656806241083 + Nuclear repulsion energy = 31.781005197969 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.926749 -1.691021 0.000000 0.016401 0.033257 + 2 h 0.000000 -1.947309 -1.994279 0.000000 -0.047484 -0.005325 + 3 c -0.000000 -0.006814 -0.952648 -0.000000 0.014517 -0.002651 + 4 o -0.000000 0.007768 1.276049 -0.000000 0.016566 -0.025281 + + string: finished bead 4 energy= -113.853773 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.845438751466 + One-electron energy = -218.437032839948 + Two-electron energy = 72.746711357702 + Nuclear repulsion energy = 31.844882730780 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.976741 -1.553179 0.000000 0.017826 0.046260 + 2 h 0.000000 -1.987621 -1.940517 0.000000 -0.053055 0.000151 + 3 c -0.000000 -0.006246 -0.953893 -0.000000 0.013116 -0.010150 + 4 o -0.000000 0.008042 1.273471 -0.000000 0.022113 -0.036261 + + string: finished bead 5 energy= -113.845439 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.835008519408 + One-electron energy = -218.356056098975 + Two-electron energy = 72.733665096553 + Nuclear repulsion energy = 31.787382483015 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.023112 -1.396645 0.000000 0.016024 0.060890 + 2 h -0.000000 -1.999648 -1.904922 -0.000000 -0.054045 0.006211 + 3 c 0.000000 -0.003226 -0.971149 0.000000 0.008157 -0.035423 + 4 o 0.000000 0.007952 1.271873 -0.000000 0.029863 -0.031678 + + string: finished bead 6 energy= -113.835009 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.820902984171 + One-electron energy = -218.273036882778 + Two-electron energy = 72.719001004610 + Nuclear repulsion energy = 31.733132893997 + + Time for solution = 2.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.055856 -1.215820 0.000000 0.010796 0.076687 + 2 h -0.000000 -2.003596 -1.886649 -0.000000 -0.053840 0.010319 + 3 c 0.000000 -0.001397 -0.988380 0.000000 0.002812 -0.058322 + 4 o -0.000000 0.007969 1.271724 -0.000000 0.040232 -0.028684 + + string: finished bead 7 energy= -113.820903 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.803033061941 + One-electron energy = -218.272811826755 + Two-electron energy = 72.740101101188 + Nuclear repulsion energy = 31.729677663626 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.073902 -1.023541 -0.000000 0.002888 0.091962 + 2 h 0.000000 -2.003886 -1.884192 0.000000 -0.053230 0.012552 + 3 c -0.000000 0.001089 -1.006806 -0.000000 -0.001810 -0.071637 + 4 o 0.000000 0.009142 1.266021 0.000000 0.052152 -0.032877 + + string: finished bead 8 energy= -113.803033 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.781919933882 + One-electron energy = -218.274316959291 + Two-electron energy = 72.756113319391 + Nuclear repulsion energy = 31.736283706018 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.071605 -0.821681 -0.000000 -0.006094 0.104433 + 2 h 0.000000 -2.004370 -1.884329 -0.000000 -0.051148 0.013373 + 3 c -0.000000 -0.001792 -1.020674 0.000000 -0.006767 -0.078412 + 4 o 0.000000 0.010483 1.265030 -0.000000 0.064008 -0.039394 + + string: finished bead 9 energy= -113.781920 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758981228019 + One-electron energy = -218.202078493184 + Two-electron energy = 72.728088375120 + Nuclear repulsion energy = 31.715008890045 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.055034 -0.625973 -0.000000 -0.012880 0.110493 + 2 h 0.000000 -2.004402 -1.884535 0.000000 -0.046638 0.013258 + 3 c -0.000000 -0.009711 -1.035647 0.000000 -0.012696 -0.080108 + 4 o 0.000000 0.016225 1.266524 -0.000000 0.072214 -0.043643 + + string: finished bead 10 energy= -113.758981 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.736060758441 + One-electron energy = -218.054429943885 + Two-electron energy = 72.651974449447 + Nuclear repulsion energy = 31.666394735997 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.028676 -0.436724 -0.000000 -0.015087 0.105581 + 2 h -0.000000 -2.004480 -1.884598 -0.000000 -0.039235 0.012188 + 3 c 0.000000 -0.022916 -1.052412 0.000000 -0.017639 -0.074004 + 4 o 0.000000 0.022963 1.269507 -0.000000 0.071961 -0.043765 + + string: finished bead 11 energy= -113.736061 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.715995709720 + One-electron energy = -217.853497621232 + Two-electron energy = 72.534226097707 + Nuclear repulsion energy = 31.603275813806 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.996078 -0.255552 0.000000 -0.011210 0.083868 + 2 h -0.000000 -2.004702 -1.884639 0.000000 -0.028487 0.009745 + 3 c -0.000000 -0.040342 -1.072110 -0.000000 -0.017866 -0.055974 + 4 o 0.000000 0.032349 1.271743 0.000000 0.057563 -0.037639 + + string: finished bead 12 energy= -113.715996 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702769373251 + One-electron energy = -217.653246151919 + Two-electron energy = 72.397219387434 + Nuclear repulsion energy = 31.553257391234 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.963352 -0.089686 0.000000 -0.002147 0.042497 + 2 h -0.000000 -2.004839 -1.884627 0.000000 -0.014825 0.005593 + 3 c -0.000000 -0.058096 -1.097745 0.000000 -0.009607 -0.023856 + 4 o 0.000000 0.051294 1.267480 -0.000000 0.026579 -0.024235 + + string: finished bead 13 energy= -113.702769 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699730938874 + One-electron energy = -217.473664283304 + Two-electron energy = 72.255667189207 + Nuclear repulsion energy = 31.518266155222 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.934330 0.064177 -0.000000 0.007112 -0.009202 + 2 h -0.000000 -2.004996 -1.884580 0.000000 -0.000217 0.000381 + 3 c -0.000000 -0.074267 -1.128158 0.000000 0.005039 0.012814 + 4 o -0.000000 0.077585 1.257280 -0.000000 -0.011935 -0.003992 + + string: finished bead 14 energy= -113.699731 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.706404250430 + One-electron energy = -217.369519902884 + Two-electron energy = 72.151060808299 + Nuclear repulsion energy = 31.512054844155 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.919353 0.188951 0.000000 0.009074 -0.050853 + 2 h 0.000000 -2.005504 -1.884457 0.000000 0.012589 -0.004126 + 3 c -0.000000 -0.084241 -1.170326 0.000000 0.017493 0.039121 + 4 o -0.000000 0.121293 1.231527 -0.000000 -0.039157 0.015858 + + string: finished bead 15 energy= -113.706404 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.719032446655 + One-electron energy = -217.351727459237 + Two-electron energy = 72.099028408379 + Nuclear repulsion energy = 31.533666604203 + + Time for solution = 2.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.907973 0.320423 0.000000 0.000815 -0.071480 + 2 h 0.000000 -2.005533 -1.884621 -0.000000 0.022105 -0.007112 + 3 c -0.000000 -0.090348 -1.210872 0.000000 0.022000 0.050166 + 4 o 0.000000 0.158832 1.204308 -0.000000 -0.044921 0.028426 + + string: finished bead 16 energy= -113.719032 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.733250901028 + One-electron energy = -217.384589449678 + Two-electron energy = 72.086258709668 + Nuclear repulsion energy = 31.565079838982 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.899781 0.466003 0.000000 -0.016298 -0.072080 + 2 h 0.000000 -2.005773 -1.884346 0.000000 0.027721 -0.008505 + 3 c 0.000000 -0.091668 -1.247777 -0.000000 0.018674 0.048937 + 4 o -0.000000 0.182277 1.178355 0.000000 -0.030097 0.031647 + + string: finished bead 17 energy= -113.733251 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.746299463806 + One-electron energy = -217.390823321845 + Two-electron energy = 72.077310336448 + Nuclear repulsion energy = 31.567213521592 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.900513 0.627030 -0.000000 -0.030185 -0.063445 + 2 h -0.000000 -2.006177 -1.880346 0.000000 0.028363 -0.008495 + 3 c 0.000000 -0.084131 -1.278093 0.000000 0.012929 0.042196 + 4 o -0.000000 0.183683 1.155973 -0.000000 -0.011108 0.029744 + + string: finished bead 18 energy= -113.746299 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.757429219332 + One-electron energy = -217.338476420149 + Two-electron energy = 72.052701174107 + Nuclear repulsion energy = 31.528346026709 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.914642 0.771148 0.000000 -0.031060 -0.054693 + 2 h 0.000000 -2.006374 -1.879768 -0.000000 0.025354 -0.007583 + 3 c -0.000000 -0.067628 -1.315015 -0.000000 0.008985 0.035273 + 4 o 0.000000 0.177066 1.122575 0.000000 -0.003279 0.027004 + + string: finished bead 19 energy= -113.757429 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.766721094773 + One-electron energy = -217.259543198372 + Two-electron energy = 72.020121668359 + Nuclear repulsion energy = 31.472700435241 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.927166 0.911579 0.000000 -0.026040 -0.045523 + 2 h 0.000000 -2.009576 -1.872189 -0.000000 0.021194 -0.006334 + 3 c -0.000000 -0.051055 -1.348498 0.000000 0.005913 0.028809 + 4 o -0.000000 0.170082 1.090078 0.000000 -0.001068 0.023048 + + string: finished bead 20 energy= -113.766721 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774039846516 + One-electron energy = -217.148996116938 + Two-electron energy = 71.974394525210 + Nuclear repulsion energy = 31.400561745212 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.932450 1.056448 -0.000000 -0.020011 -0.035291 + 2 h 0.000000 -2.020037 -1.847409 0.000000 0.016599 -0.004961 + 3 c -0.000000 -0.039729 -1.371414 -0.000000 0.003225 0.022036 + 4 o -0.000000 0.165983 1.067866 -0.000000 0.000187 0.018216 + + string: finished bead 21 energy= -113.774040 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779295750028 + One-electron energy = -216.989486628051 + Two-electron energy = 71.907037810463 + Nuclear repulsion energy = 31.303153067560 + + Time for solution = 2.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.930153 1.203489 -0.000000 -0.013017 -0.024236 + 2 h 0.000000 -2.034343 -1.813030 0.000000 0.011621 -0.003361 + 3 c -0.000000 -0.031053 -1.389279 -0.000000 0.001239 0.014704 + 4 o -0.000000 0.163708 1.052084 0.000000 0.000158 0.012893 + + string: finished bead 22 energy= -113.779296 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 18.3s + + + Starting SCF solution at 18.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782462727567 + One-electron energy = -216.775227739147 + Two-electron energy = 71.815048652911 + Nuclear repulsion energy = 31.177716358670 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.918753 1.351172 -0.000000 -0.005745 -0.012398 + 2 h -0.000000 -2.048921 -1.779356 0.000000 0.006076 -0.001614 + 3 c -0.000000 -0.021783 -1.407931 -0.000000 0.000229 0.006882 + 4 o 0.000000 0.162548 1.037669 -0.000000 -0.000560 0.007131 + + string: finished bead 23 energy= -113.782463 + + string: sum0,sum0_old= 0.21570356644881769 0.24173989583822242 1 T 1.0000000000000000 4 + string: gmax,grms,xrms,xmax= 0.11049329496708937 2.7367329369819275E-002 8.6158017741784554E-002 0.50164872098184832 +@zts 4 0.086158 0.501649 -113.8663312 -113.7027694 -113.7835161 -113.6997309 -113.7788924 22.2 + string: Path Energy # 4 + string: 1 -113.86633121957185 + string: 2 -113.86467587249867 + string: 3 -113.86034361649780 + string: 4 -113.85377337392475 + string: 5 -113.84543875146588 + string: 6 -113.83500851940798 + string: 7 -113.82090298417074 + string: 8 -113.80303306194078 + string: 9 -113.78191993388204 + string: 10 -113.75898122801874 + string: 11 -113.73606075844124 + string: 12 -113.71599570971992 + string: 13 -113.70276937325083 + string: 14 -113.69973093887450 + string: 15 -113.70640425042998 + string: 16 -113.71903244665529 + string: 17 -113.73325090102801 + string: 18 -113.74629946380584 + string: 19 -113.75742921933198 + string: 20 -113.76672109477255 + string: 21 -113.77403984651552 + string: 22 -113.77929575002798 + string: 23 -113.78246272756698 + string: 24 -113.78351608545202 + string: iteration # 5 + string: Fixed Point step + string: = 1.0062216214088928E-002 + string: = 0.12945232923886399 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.2s + + + Starting SCF solution at 22.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864053881747 + One-electron energy = -218.973211489755 + Two-electron energy = 72.942874682243 + Nuclear repulsion energy = 32.166282925765 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.819560 -1.932724 -0.000000 0.009569 0.010371 + 2 h -0.000000 -1.777583 -2.047452 0.000000 -0.011618 -0.004537 + 3 c 0.000000 -0.000277 -0.931503 -0.000000 -0.007614 0.043532 + 4 o -0.000000 0.046526 1.265983 0.000000 0.009663 -0.049365 + + string: finished bead 2 energy= -113.864054 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860509387236 + One-electron energy = -218.549258856174 + Two-electron energy = 72.759438190623 + Nuclear repulsion energy = 31.929311278315 + + Time for solution = 2.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.898688 -1.803184 0.000000 0.017083 0.022301 + 2 h 0.000000 -1.823307 -2.063290 0.000000 -0.025555 -0.007115 + 3 c -0.000000 -0.001736 -0.951381 -0.000000 -0.009540 0.016512 + 4 o -0.000000 0.046836 1.265997 -0.000000 0.018012 -0.031697 + + string: finished bead 3 energy= -113.860509 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854243671890 + One-electron energy = -217.674529411028 + Two-electron energy = 72.367284554560 + Nuclear repulsion energy = 31.453001184578 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.959046 -1.704302 -0.000000 0.020911 0.033494 + 2 h -0.000000 -1.879887 -2.068944 0.000000 -0.038396 -0.007015 + 3 c 0.000000 0.001203 -0.998063 0.000000 -0.005887 -0.037271 + 4 o 0.000000 0.046930 1.265930 -0.000000 0.023372 0.010792 + + string: finished bead 4 energy= -113.854244 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.845258590912 + One-electron energy = -217.340731142794 + Two-electron energy = 72.231544832322 + Nuclear repulsion energy = 31.263927719560 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005970 -1.581752 0.000000 0.019061 0.046413 + 2 h 0.000000 -1.927883 -2.036536 0.000000 -0.048306 -0.003679 + 3 c -0.000000 0.011573 -1.021861 -0.000000 0.002050 -0.066969 + 4 o -0.000000 0.046957 1.265756 0.000000 0.027195 0.024234 + + string: finished bead 5 energy= -113.845259 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.836270512180 + One-electron energy = -217.890297735456 + Two-electron energy = 72.511063526994 + Nuclear repulsion energy = 31.542963696283 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.035514 -1.453550 0.000000 0.015194 0.060487 + 2 h -0.000000 -1.959109 -1.988634 -0.000000 -0.051750 0.002359 + 3 c 0.000000 0.014170 -1.027299 0.000000 0.003852 -0.057520 + 4 o -0.000000 0.046397 1.240534 -0.000000 0.032704 -0.005326 + + string: finished bead 6 energy= -113.836271 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.823898481435 + One-electron energy = -218.486394654678 + Two-electron energy = 72.813108060180 + Nuclear repulsion energy = 31.849388113063 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.063952 -1.303983 0.000000 0.008312 0.076394 + 2 h -0.000000 -1.959951 -1.987514 -0.000000 -0.051424 0.007484 + 3 c 0.000000 0.017993 -1.050686 0.000000 0.000985 -0.045806 + 4 o -0.000000 0.035750 1.198445 -0.000000 0.042127 -0.038072 + + string: finished bead 7 energy= -113.823898 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.807526133325 + One-electron energy = -218.767889963848 + Two-electron energy = 72.966664222433 + Nuclear repulsion energy = 31.993699608090 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.079645 -1.135999 -0.000000 -0.000765 0.091731 + 2 h 0.000000 -1.960224 -1.986148 0.000000 -0.050391 0.011367 + 3 c -0.000000 0.020882 -1.075107 -0.000000 -0.002138 -0.047390 + 4 o 0.000000 0.031197 1.172841 0.000000 0.053295 -0.055708 + + string: finished bead 8 energy= -113.807526 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.2s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.787361037222 + One-electron energy = -218.821626374326 + Two-electron energy = 73.009062753997 + Nuclear repulsion energy = 32.025202583108 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.078052 -0.950599 -0.000000 -0.011228 0.104752 + 2 h 0.000000 -1.960253 -1.985152 -0.000000 -0.048084 0.013671 + 3 c -0.000000 0.020210 -1.097781 0.000000 -0.005650 -0.055642 + 4 o 0.000000 0.031302 1.161637 -0.000000 0.064962 -0.062781 + + string: finished bead 9 energy= -113.787361 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.2s + + + Starting SCF solution at 22.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.764387981752 + One-electron energy = -218.710285741061 + Two-electron energy = 72.965232699623 + Nuclear repulsion energy = 31.980665059686 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.060250 -0.757171 -0.000000 -0.019624 0.112027 + 2 h 0.000000 -1.960788 -1.984775 0.000000 -0.043442 0.014639 + 3 c -0.000000 0.012622 -1.119398 0.000000 -0.010966 -0.063461 + 4 o 0.000000 0.032681 1.159996 -0.000000 0.074031 -0.063205 + + string: finished bead 10 energy= -113.764388 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.740859847999 + One-electron energy = -218.501272427276 + Two-electron energy = 72.862859721472 + Nuclear repulsion energy = 31.897552857805 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.033218 -0.569359 -0.000000 -0.022969 0.108968 + 2 h -0.000000 -1.960940 -1.984955 -0.000000 -0.035942 0.014545 + 3 c 0.000000 0.000502 -1.143126 0.000000 -0.016514 -0.064171 + 4 o 0.000000 0.036658 1.160464 -0.000000 0.075424 -0.059342 + + string: finished bead 11 energy= -113.740860 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.719644619656 + One-electron energy = -218.235801605936 + Two-electron energy = 72.717603967519 + Nuclear repulsion energy = 31.798553018761 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.000114 -0.387514 0.000000 -0.019712 0.089975 + 2 h -0.000000 -1.961107 -1.985149 0.000000 -0.025214 0.013008 + 3 c -0.000000 -0.015701 -1.167869 -0.000000 -0.018563 -0.052757 + 4 o 0.000000 0.042581 1.161900 0.000000 0.063488 -0.050226 + + string: finished bead 12 energy= -113.719645 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.704572579413 + One-electron energy = -217.971400310649 + Two-electron energy = 72.553281200034 + Nuclear repulsion energy = 31.713546531203 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.962739 -0.210987 0.000000 -0.010684 0.051102 + 2 h -0.000000 -1.961203 -1.985276 0.000000 -0.011558 0.009660 + 3 c -0.000000 -0.033752 -1.193401 0.000000 -0.012489 -0.026058 + 4 o 0.000000 0.051004 1.162058 -0.000000 0.034731 -0.034704 + + string: finished bead 13 energy= -113.704573 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.2s + + + Starting SCF solution at 22.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699428220699 + One-electron energy = -217.727116985360 + Two-electron energy = 72.382348827401 + Nuclear repulsion energy = 31.645339937259 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.927008 -0.045286 0.000000 -0.000022 -0.000847 + 2 h 0.000000 -1.961348 -1.985401 0.000000 0.003585 0.005048 + 3 c -0.000000 -0.050783 -1.223078 0.000000 0.000645 0.008217 + 4 o -0.000000 0.066472 1.157165 -0.000000 -0.004208 -0.012418 + + string: finished bead 14 energy= -113.699428 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.2s + + + Starting SCF solution at 22.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.704560417320 + One-electron energy = -217.568489811414 + Two-electron energy = 72.250874328644 + Nuclear repulsion energy = 31.613055065449 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.903926 0.096456 0.000000 0.004650 -0.045632 + 2 h 0.000000 -1.961743 -1.985203 -0.000000 0.016967 0.000860 + 3 c -0.000000 -0.061167 -1.262139 -0.000000 0.013319 0.035392 + 4 o -0.000000 0.096668 1.138680 0.000000 -0.034936 0.009380 + + string: finished bead 15 energy= -113.704560 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.716536425198 + One-electron energy = -217.480572481114 + Two-electron energy = 72.164060633299 + Nuclear repulsion energy = 31.599975422617 + + Time for solution = 2.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.885591 0.240199 0.000000 -0.000627 -0.070087 + 2 h 0.000000 -1.961920 -1.985058 -0.000000 0.027179 -0.001853 + 3 c -0.000000 -0.067430 -1.301776 0.000000 0.018509 0.046764 + 4 o 0.000000 0.124085 1.117431 -0.000000 -0.045061 0.025176 + + string: finished bead 16 energy= -113.716536 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.2s + + + Starting SCF solution at 22.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.730750361592 + One-electron energy = -217.433160598368 + Two-electron energy = 72.112757665818 + Nuclear repulsion energy = 31.589652570957 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.870624 0.395901 0.000000 -0.014382 -0.073813 + 2 h 0.000000 -1.962107 -1.984756 0.000000 0.033239 -0.002927 + 3 c 0.000000 -0.068614 -1.338024 -0.000000 0.015847 0.044585 + 4 o -0.000000 0.137927 1.097439 0.000000 -0.034704 0.032155 + + string: finished bead 17 energy= -113.730750 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.744122363245 + One-electron energy = -217.356529740550 + Two-electron energy = 72.064876703613 + Nuclear repulsion energy = 31.547530673691 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.869306 0.562008 -0.000000 -0.024919 -0.067120 + 2 h -0.000000 -1.963996 -1.975145 0.000000 0.033976 -0.002786 + 3 c 0.000000 -0.061106 -1.365615 0.000000 0.010904 0.036185 + 4 o -0.000000 0.136648 1.081835 -0.000000 -0.019961 0.033720 + + string: finished bead 18 energy= -113.744122 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.755699427324 + One-electron energy = -217.261883007116 + Two-electron energy = 72.020392782972 + Nuclear repulsion energy = 31.485790796820 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.884237 0.708934 -0.000000 -0.024049 -0.058673 + 2 h -0.000000 -1.965629 -1.970612 -0.000000 0.031046 -0.002082 + 3 c 0.000000 -0.045322 -1.400086 0.000000 0.007304 0.028475 + 4 o 0.000000 0.131725 1.052021 0.000000 -0.014301 0.032280 + + string: finished bead 19 energy= -113.755699 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.2s + + + Starting SCF solution at 22.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.765536139399 + One-electron energy = -217.190051984942 + Two-electron energy = 71.990726955814 + Nuclear repulsion energy = 31.433788889729 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.895784 0.857984 0.000000 -0.019478 -0.048703 + 2 h 0.000000 -1.969750 -1.961023 -0.000000 0.027038 -0.001425 + 3 c -0.000000 -0.030542 -1.428097 0.000000 0.003764 0.022446 + 4 o 0.000000 0.126729 1.023566 0.000000 -0.011324 0.027683 + + string: finished bead 20 energy= -113.765536 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.773369869421 + One-electron energy = -217.075208016281 + Two-electron energy = 71.942625664256 + Nuclear repulsion energy = 31.359212482604 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.899531 1.014545 -0.000000 -0.014327 -0.037383 + 2 h 0.000000 -1.982789 -1.934083 0.000000 0.022054 -0.000958 + 3 c -0.000000 -0.021584 -1.443879 -0.000000 0.000691 0.015966 + 4 o -0.000000 0.124556 1.007623 0.000000 -0.008417 0.022376 + + string: finished bead 21 energy= -113.773370 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779005313505 + One-electron energy = -216.886082662407 + Two-electron energy = 71.860923656502 + Nuclear repulsion energy = 31.246153692400 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.894710 1.170638 -0.000000 -0.008085 -0.025288 + 2 h 0.000000 -1.998271 -1.906738 0.000000 0.015626 -0.000481 + 3 c -0.000000 -0.011702 -1.460283 -0.000000 -0.000735 0.008706 + 4 o -0.000000 0.123436 0.993653 0.000000 -0.006806 0.017063 + + string: finished bead 22 energy= -113.779005 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 22.3s + + + Starting SCF solution at 22.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782394162973 + One-electron energy = -216.659480948310 + Two-electron energy = 71.762422962422 + Nuclear repulsion energy = 31.114663822915 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.880115 1.328049 -0.000000 -0.001668 -0.012496 + 2 h -0.000000 -2.017614 -1.878441 0.000000 0.007648 -0.000133 + 3 c -0.000000 -0.001739 -1.474236 -0.000000 -0.000209 0.002218 + 4 o 0.000000 0.123592 0.982439 -0.000000 -0.005770 0.010410 + + string: finished bead 23 energy= -113.782394 + + string: sum0,sum0_old= 0.22769272804292084 0.21570356644881769 1 F 0.50000000000000000 5 + string: s=g + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.863191904969 + One-electron energy = -217.129968215880 + Two-electron energy = 72.082469040942 + Nuclear repulsion energy = 31.184307269969 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.788125 -1.955825 -0.000000 0.001637 0.012347 + 2 h -0.000000 -1.811344 -2.057528 0.000000 -0.013650 -0.002071 + 3 c 0.000000 -0.013954 -0.994915 -0.000000 0.005975 -0.066714 + 4 o -0.000000 0.001076 1.307043 -0.000000 0.006038 0.056438 + + string: finished bead 2 energy= -113.863192 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860599033362 + One-electron energy = -217.501417994292 + Two-electron energy = 72.270141894336 + Nuclear repulsion energy = 31.370677066593 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.843105 -1.865101 0.000000 0.008438 0.021659 + 2 h 0.000000 -1.891075 -2.035749 0.000000 -0.032658 -0.004940 + 3 c -0.000000 -0.013844 -0.995009 0.000000 0.013821 -0.045359 + 4 o -0.000000 0.014589 1.280590 -0.000000 0.010399 0.028640 + + string: finished bead 3 energy= -113.860599 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.855020996255 + One-electron energy = -218.765328734461 + Two-electron energy = 72.874280929026 + Nuclear repulsion energy = 32.036026809180 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.891452 -1.805192 0.000000 0.015771 0.030286 + 2 h 0.000000 -1.958746 -2.013487 0.000000 -0.044701 -0.003706 + 3 c -0.000000 -0.013764 -0.995172 -0.000000 0.015355 0.025271 + 4 o -0.000000 0.029520 1.208811 -0.000000 0.013575 -0.051851 + + string: finished bead 4 energy= -113.855021 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.846360968047 + One-electron energy = -219.250259939203 + Two-electron energy = 73.121725325053 + Nuclear repulsion energy = 32.282173646103 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.952560 -1.672832 0.000000 0.019703 0.043009 + 2 h -0.000000 -1.989519 -1.972484 -0.000000 -0.049063 0.001849 + 3 c -0.000000 -0.013809 -0.995430 0.000000 0.009780 0.040376 + 4 o -0.000000 0.027923 1.189032 -0.000000 0.019580 -0.085234 + + string: finished bead 5 energy= -113.846361 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.837584277663 + One-electron energy = -218.719767625987 + Two-electron energy = 72.900157202968 + Nuclear repulsion energy = 31.982026145356 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.010322 -1.520918 0.000000 0.018396 0.058133 + 2 h -0.000000 -1.995094 -1.956005 -0.000000 -0.050056 0.007842 + 3 c 0.000000 -0.007951 -1.035672 0.000000 0.003435 -0.015069 + 4 o 0.000000 0.028028 1.188244 0.000000 0.028225 -0.050905 + + string: finished bead 6 energy= -113.837584 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.823725943809 + One-electron energy = -218.243303290231 + Two-electron energy = 72.702108534648 + Nuclear repulsion energy = 31.717468811775 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.052260 -1.345468 0.000000 0.013213 0.074077 + 2 h -0.000000 -1.996399 -1.955539 -0.000000 -0.050679 0.011583 + 3 c 0.000000 -0.001757 -1.073841 0.000000 -0.001086 -0.060361 + 4 o -0.000000 0.028138 1.188030 -0.000000 0.038552 -0.025300 + + string: finished bead 7 energy= -113.823726 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.805786224162 + One-electron energy = -218.110078202322 + Two-electron energy = 72.661273931545 + Nuclear repulsion energy = 31.643018046615 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075139 -1.146890 -0.000000 0.005438 0.089654 + 2 h -0.000000 -1.997134 -1.956049 0.000000 -0.050857 0.013365 + 3 c -0.000000 0.002112 -1.093442 -0.000000 -0.004970 -0.080172 + 4 o 0.000000 0.028261 1.188021 0.000000 0.050389 -0.022847 + + string: finished bead 8 energy= -113.805786 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.784739060386 + One-electron energy = -218.093076070474 + Two-electron energy = 72.669308163434 + Nuclear repulsion energy = 31.639028846654 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.078638 -0.940733 -0.000000 -0.003245 0.102669 + 2 h 0.000000 -1.997300 -1.956138 -0.000000 -0.049430 0.013922 + 3 c -0.000000 0.001580 -1.105370 0.000000 -0.009660 -0.087622 + 4 o 0.000000 0.030941 1.189499 -0.000000 0.062335 -0.028969 + + string: finished bead 9 energy= -113.784739 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.761670117293 + One-electron energy = -218.036076570206 + Two-electron energy = 72.649746853503 + Nuclear repulsion energy = 31.624659599410 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.065864 -0.738698 -0.000000 -0.010314 0.109672 + 2 h 0.000000 -1.997744 -1.956660 0.000000 -0.045692 0.013651 + 3 c -0.000000 -0.004598 -1.117968 0.000000 -0.015023 -0.088770 + 4 o 0.000000 0.034909 1.192214 -0.000000 0.071028 -0.034553 + + string: finished bead 10 energy= -113.761670 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.738381553709 + One-electron energy = -217.899061899380 + Two-electron energy = 72.580235410794 + Nuclear repulsion energy = 31.580444934877 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.041839 -0.543170 -0.000000 -0.013368 0.106075 + 2 h 0.000000 -1.997827 -1.956776 -0.000000 -0.039106 0.012456 + 3 c -0.000000 -0.015682 -1.132472 0.000000 -0.019306 -0.082696 + 4 o 0.000000 0.040341 1.196799 0.000000 0.071781 -0.035836 + + string: finished bead 11 energy= -113.738382 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.717699935335 + One-electron energy = -217.705811292043 + Two-electron energy = 72.467846047206 + Nuclear repulsion energy = 31.520265309502 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009952 -0.355566 0.000000 -0.010636 0.086033 + 2 h -0.000000 -1.998005 -1.957080 0.000000 -0.029243 0.009910 + 3 c -0.000000 -0.031250 -1.149749 -0.000000 -0.019044 -0.065028 + 4 o 0.000000 0.047753 1.201071 0.000000 0.058923 -0.030915 + + string: finished bead 12 energy= -113.717700 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.703567916893 + One-electron energy = -217.491874559162 + Two-electron energy = 72.326004748505 + Nuclear repulsion energy = 31.462301893764 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.976037 -0.179292 0.000000 -0.002151 0.045947 + 2 h -0.000000 -1.998097 -1.957046 0.000000 -0.016299 0.005668 + 3 c -0.000000 -0.048460 -1.171434 0.000000 -0.010762 -0.033641 + 4 o 0.000000 0.061767 1.201542 -0.000000 0.029211 -0.017974 + + string: finished bead 13 energy= -113.703568 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699626535933 + One-electron energy = -217.301075745315 + Two-electron energy = 72.179270270987 + Nuclear repulsion energy = 31.422178938395 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.946580 -0.021069 -0.000000 0.007179 -0.006026 + 2 h -0.000000 -1.998172 -1.957024 0.000000 -0.001881 0.000315 + 3 c -0.000000 -0.064206 -1.200779 0.000000 0.004027 0.003762 + 4 o -0.000000 0.087865 1.193103 -0.000000 -0.009324 0.001949 + + string: finished bead 14 energy= -113.699627 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.705812011918 + One-electron energy = -217.195309996831 + Two-electron energy = 72.072703820905 + Nuclear repulsion energy = 31.416794164009 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.928272 0.114980 0.000000 0.009898 -0.049192 + 2 h 0.000000 -1.998303 -1.957003 -0.000000 0.011016 -0.004412 + 3 c -0.000000 -0.075198 -1.238507 0.000000 0.016925 0.032110 + 4 o -0.000000 0.126618 1.172109 -0.000000 -0.037839 0.021493 + + string: finished bead 15 energy= -113.705812 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.718415592678 + One-electron energy = -217.187866012074 + Two-electron energy = 72.024149445339 + Nuclear repulsion energy = 31.445300974057 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.915194 0.253232 0.000000 0.002414 -0.071190 + 2 h 0.000000 -1.998852 -1.956707 -0.000000 0.020629 -0.007628 + 3 c -0.000000 -0.082414 -1.276033 0.000000 0.021942 0.045214 + 4 o 0.000000 0.162435 1.147343 -0.000000 -0.044985 0.033603 + + string: finished bead 16 energy= -113.718416 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.732942166933 + One-electron energy = -217.250197521173 + Two-electron energy = 72.024410744078 + Nuclear repulsion energy = 31.492844610161 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.906935 0.405642 0.000000 -0.013785 -0.072468 + 2 h 0.000000 -1.999103 -1.956508 0.000000 0.026064 -0.009239 + 3 c 0.000000 -0.083748 -1.310065 -0.000000 0.019179 0.046122 + 4 o -0.000000 0.184593 1.122313 0.000000 -0.031458 0.035585 + + string: finished bead 17 energy= -113.732942 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.746171701326 + One-electron energy = -217.308348163053 + Two-electron energy = 72.039124035387 + Nuclear repulsion energy = 31.523052426340 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.909707 0.565628 -0.000000 -0.028018 -0.063763 + 2 h -0.000000 -1.999122 -1.953448 0.000000 0.026686 -0.009493 + 3 c 0.000000 -0.075715 -1.339979 0.000000 0.013705 0.041496 + 4 o -0.000000 0.189539 1.096941 -0.000000 -0.012373 0.031760 + + string: finished bead 18 energy= -113.746172 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.757384566776 + One-electron energy = -217.310039697546 + Two-electron energy = 72.038875925729 + Nuclear repulsion energy = 31.513779205040 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.922012 0.718986 0.000000 -0.031095 -0.054457 + 2 h 0.000000 -2.004528 -1.938581 -0.000000 0.023745 -0.008824 + 3 c -0.000000 -0.063650 -1.364522 0.000000 0.009739 0.036064 + 4 o 0.000000 0.184977 1.072785 0.000000 -0.002390 0.027217 + + string: finished bead 19 energy= -113.757385 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.766703922919 + One-electron energy = -217.252330435292 + Two-electron energy = 72.016063047763 + Nuclear repulsion energy = 31.469563464609 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.935455 0.859654 0.000000 -0.026254 -0.045321 + 2 h 0.000000 -2.008655 -1.928232 -0.000000 0.019282 -0.007551 + 3 c -0.000000 -0.046589 -1.396595 -0.000000 0.007157 0.030361 + 4 o -0.000000 0.178890 1.040334 0.000000 -0.000185 0.022511 + + string: finished bead 20 energy= -113.766704 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774039272311 + One-electron energy = -217.155433423267 + Two-electron energy = 71.976921283589 + Nuclear repulsion energy = 31.404472867367 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.941615 0.997556 -0.000000 -0.019253 -0.035273 + 2 h 0.000000 -2.013266 -1.916643 0.000000 0.014471 -0.005943 + 3 c -0.000000 -0.029231 -1.429917 -0.000000 0.004982 0.024203 + 4 o -0.000000 0.174021 1.007091 0.000000 -0.000200 0.017014 + + string: finished bead 21 energy= -113.774039 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779291167718 + One-electron energy = -217.025644983856 + Two-electron energy = 71.923466136894 + Nuclear repulsion energy = 31.322887679244 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.937749 1.138807 -0.000000 -0.012482 -0.024238 + 2 h 0.000000 -2.021956 -1.894124 0.000000 0.009782 -0.004088 + 3 c -0.000000 -0.015931 -1.456955 0.000000 0.002885 0.017511 + 4 o -0.000000 0.171105 0.981064 0.000000 -0.000185 0.010816 + + string: finished bead 22 energy= -113.779291 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 26.3s + + + Starting SCF solution at 26.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782452989981 + One-electron energy = -216.833915093330 + Two-electron energy = 71.841982677604 + Nuclear repulsion energy = 31.209479425744 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.923652 1.282596 -0.000000 -0.006396 -0.012464 + 2 h -0.000000 -2.031922 -1.867208 0.000000 0.005189 -0.002059 + 3 c -0.000000 -0.004457 -1.482088 0.000000 0.000920 0.009504 + 4 o 0.000000 0.170216 0.960063 -0.000000 0.000287 0.005019 + + string: finished bead 23 energy= -113.782453 + + string: sum0,sum0_old= 0.23448780076083314 0.21570356644881769 2 F 0.25000000000000000 5 + string: gmax,grms,xrms,xmax= 0.10967204203892766 2.8534080546633742E-002 6.7383288274016753E-002 0.37051433926058164 + string: switching to damped Verlet, stepsize= 0.20000000000000004 +@zts 5 0.067383 0.370514 -113.8663312 -113.7035679 -113.7835161 -113.6996265 -113.7796256 30.4 + string: Path Energy # 5 + string: 1 -113.86633121957185 + string: 2 -113.86319190496874 + string: 3 -113.86059903336219 + string: 4 -113.85502099625492 + string: 5 -113.84636096804726 + string: 6 -113.83758427766276 + string: 7 -113.82372594380888 + string: 8 -113.80578622416191 + string: 9 -113.78473906038576 + string: 10 -113.76167011729287 + string: 11 -113.73838155370915 + string: 12 -113.71769993533511 + string: 13 -113.70356791689255 + string: 14 -113.69962653593333 + string: 15 -113.70581201191774 + string: 16 -113.71841559267773 + string: 17 -113.73294216693350 + string: 18 -113.74617170132601 + string: 19 -113.75738456677612 + string: 20 -113.76670392291891 + string: 21 -113.77403927231086 + string: 22 -113.77929116771806 + string: 23 -113.78245298998121 + string: 24 -113.78351608545202 + string: iteration # 6 + string: Damped Verlet step, stepsize= 0.20000000000000004 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.4s + + + Starting SCF solution at 30.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.863201489940 + One-electron energy = -217.131691291821 + Two-electron energy = 72.083229807881 + Nuclear repulsion energy = 31.185259993999 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.787279 -1.956332 0.000000 0.001631 0.012332 + 2 h -0.000000 -1.812022 -2.057874 0.000000 -0.013626 -0.002067 + 3 c 0.000000 -0.014713 -0.995205 -0.000000 0.005970 -0.066633 + 4 o -0.000000 0.000294 1.306652 -0.000000 0.006026 0.056368 + + string: finished bead 2 energy= -113.863201 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860579193436 + One-electron energy = -217.513986705169 + Two-electron energy = 72.276140738508 + Nuclear repulsion energy = 31.377266773224 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.842984 -1.864525 0.000000 0.008510 0.021745 + 2 h 0.000000 -1.892345 -2.036278 0.000000 -0.032792 -0.004940 + 3 c -0.000000 -0.014625 -0.995404 0.000000 0.013855 -0.044721 + 4 o -0.000000 0.013519 1.279469 -0.000000 0.010427 0.027916 + + string: finished bead 3 energy= -113.860579 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854967151038 + One-electron energy = -218.769128280744 + Two-electron energy = 72.876246822834 + Nuclear repulsion energy = 32.037914306872 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.891128 -1.804593 0.000000 0.015797 0.030384 + 2 h 0.000000 -1.959757 -2.013571 0.000000 -0.044738 -0.003664 + 3 c -0.000000 -0.014545 -0.995565 -0.000000 0.015323 0.025376 + 4 o -0.000000 0.028726 1.208272 -0.000000 0.013618 -0.052096 + + string: finished bead 4 energy= -113.854967 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.846196682704 + One-electron energy = -219.237414468658 + Two-electron energy = 73.116415805624 + Nuclear repulsion energy = 32.274801980330 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.952965 -1.669376 0.000000 0.019654 0.043414 + 2 h -0.000000 -1.990824 -1.970891 -0.000000 -0.049099 0.002024 + 3 c -0.000000 -0.014446 -0.996036 0.000000 0.009675 0.038864 + 4 o -0.000000 0.027995 1.189402 -0.000000 0.019770 -0.084302 + + string: finished bead 5 energy= -113.846197 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.4s + + + Starting SCF solution at 30.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.837300455134 + One-electron energy = -218.708829463525 + Two-electron energy = 72.895696461790 + Nuclear repulsion energy = 31.975832546602 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.010356 -1.517058 0.000000 0.018250 0.058554 + 2 h -0.000000 -1.996278 -1.954824 -0.000000 -0.050080 0.007958 + 3 c 0.000000 -0.008596 -1.036203 0.000000 0.003366 -0.016277 + 4 o 0.000000 0.028104 1.188618 0.000000 0.028463 -0.050235 + + string: finished bead 6 energy= -113.837300 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.823301666674 + One-electron energy = -218.240616534366 + Two-electron energy = 72.701461771520 + Nuclear repulsion energy = 31.715853096173 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.052656 -1.339705 0.000000 0.012956 0.074532 + 2 h -0.000000 -1.996617 -1.954967 -0.000000 -0.050694 0.011637 + 3 c 0.000000 -0.001857 -1.073766 0.000000 -0.001131 -0.060959 + 4 o -0.000000 0.027941 1.188616 -0.000000 0.038869 -0.025210 + + string: finished bead 7 energy= -113.823302 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.4s + + + Starting SCF solution at 30.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.805262482008 + One-electron energy = -218.110418728174 + Two-electron energy = 72.661939079968 + Nuclear repulsion energy = 31.643217166198 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.074842 -1.140799 -0.000000 0.005146 0.090066 + 2 h -0.000000 -1.997527 -1.955465 0.000000 -0.050831 0.013389 + 3 c -0.000000 0.001708 -1.093174 -0.000000 -0.005047 -0.080460 + 4 o 0.000000 0.027941 1.188647 0.000000 0.050733 -0.022995 + + string: finished bead 8 energy= -113.805262 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.784176659528 + One-electron energy = -218.092330262585 + Two-electron energy = 72.669258757234 + Nuclear repulsion energy = 31.638894845823 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.077147 -0.935600 -0.000000 -0.003489 0.102940 + 2 h 0.000000 -1.998477 -1.956146 -0.000000 -0.049351 0.013926 + 3 c -0.000000 0.000256 -1.105685 0.000000 -0.009777 -0.087755 + 4 o 0.000000 0.029875 1.189573 -0.000000 0.062617 -0.029111 + + string: finished bead 9 energy= -113.784177 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.761160991655 + One-electron energy = -218.033600413917 + Two-electron energy = 72.648610635700 + Nuclear repulsion energy = 31.623828786562 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.064364 -0.734249 -0.000000 -0.010446 0.109725 + 2 h 0.000000 -1.998722 -1.956472 0.000000 -0.045566 0.013638 + 3 c -0.000000 -0.005816 -1.118093 0.000000 -0.015138 -0.088758 + 4 o 0.000000 0.034050 1.192505 -0.000000 0.071150 -0.034605 + + string: finished bead 10 energy= -113.761161 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.4s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.738036709460 + One-electron energy = -217.896363985078 + Two-electron energy = 72.578767084736 + Nuclear repulsion energy = 31.579560190882 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.040375 -0.540285 -0.000000 -0.013380 0.105907 + 2 h 0.000000 -1.998803 -1.956781 -0.000000 -0.038971 0.012430 + 3 c -0.000000 -0.016895 -1.132738 0.000000 -0.019352 -0.082535 + 4 o 0.000000 0.039482 1.196865 0.000000 0.071703 -0.035803 + + string: finished bead 11 energy= -113.738037 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.717528698561 + One-electron energy = -217.703879351441 + Two-electron energy = 72.466642767601 + Nuclear repulsion energy = 31.519707885279 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.008848 -0.353893 0.000000 -0.010581 0.085747 + 2 h -0.000000 -1.998787 -1.957080 -0.000000 -0.029130 0.009879 + 3 c -0.000000 -0.032195 -1.149954 -0.000000 -0.019010 -0.064793 + 4 o 0.000000 0.047105 1.201075 0.000000 0.058720 -0.030832 + + string: finished bead 12 energy= -113.717529 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.703488316637 + One-electron energy = -217.490208554553 + Two-electron energy = 72.324790014145 + Nuclear repulsion energy = 31.461930223771 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.975005 -0.177947 0.000000 -0.002065 0.045533 + 2 h -0.000000 -1.998878 -1.957046 0.000000 -0.016177 0.005627 + 3 c -0.000000 -0.049375 -1.171684 0.000000 -0.010658 -0.033326 + 4 o 0.000000 0.061208 1.201471 -0.000000 0.028899 -0.017834 + + string: finished bead 13 energy= -113.703488 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699635280621 + One-electron energy = -217.300373558063 + Two-electron energy = 72.178614940619 + Nuclear repulsion energy = 31.422123336824 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.945696 -0.020310 -0.000000 0.007219 -0.006305 + 2 h -0.000000 -1.998954 -1.957024 0.000000 -0.001805 0.000287 + 3 c -0.000000 -0.065048 -1.200989 0.000000 0.004112 0.003960 + 4 o -0.000000 0.087299 1.192986 -0.000000 -0.009527 0.002059 + + string: finished bead 14 energy= -113.699635 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.705883193478 + One-electron energy = -217.195086018312 + Two-electron energy = 72.072240196455 + Nuclear repulsion energy = 31.416962628380 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.927402 0.115947 0.000000 0.009889 -0.049426 + 2 h 0.000000 -1.999086 -1.957001 -0.000000 0.011091 -0.004439 + 3 c -0.000000 -0.076027 -1.238770 0.000000 0.016996 0.032264 + 4 o -0.000000 0.126090 1.171935 -0.000000 -0.037976 0.021601 + + string: finished bead 15 energy= -113.705883 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.718510627696 + One-electron energy = -217.188207360547 + Two-electron energy = 72.024077442459 + Nuclear repulsion energy = 31.445619290392 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.914749 0.254246 0.000000 0.002347 -0.071260 + 2 h 0.000000 -1.999244 -1.956705 -0.000000 0.020670 -0.007642 + 3 c -0.000000 -0.082814 -1.276259 0.000000 0.021955 0.045262 + 4 o 0.000000 0.162192 1.147176 -0.000000 -0.044972 0.033639 + + string: finished bead 16 energy= -113.718511 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.733076974938 + One-electron energy = -217.250914025360 + Two-electron energy = 72.024583489649 + Nuclear repulsion energy = 31.493253560772 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.906557 0.407211 0.000000 -0.013901 -0.072420 + 2 h 0.000000 -1.999494 -1.956478 0.000000 0.026074 -0.009243 + 3 c 0.000000 -0.084065 -1.310344 -0.000000 0.019151 0.046108 + 4 o -0.000000 0.184233 1.122081 0.000000 -0.031324 0.035556 + + string: finished bead 17 energy= -113.733077 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.746376857864 + One-electron energy = -217.308920250147 + Two-electron energy = 72.039325457397 + Nuclear repulsion energy = 31.523217934886 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.906822 0.572055 -0.000000 -0.028043 -0.063643 + 2 h -0.000000 -1.999821 -1.953253 0.000000 0.026649 -0.009457 + 3 c 0.000000 -0.076720 -1.338562 0.000000 0.013612 0.041436 + 4 o -0.000000 0.185845 1.098624 -0.000000 -0.012219 0.031664 + + string: finished bead 18 energy= -113.746377 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.4s + + + Starting SCF solution at 30.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.757541103570 + One-electron energy = -217.309673368448 + Two-electron energy = 72.038718587418 + Nuclear repulsion energy = 31.513413677461 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.918859 0.721984 0.000000 -0.030971 -0.054382 + 2 h 0.000000 -2.002752 -1.945264 -0.000000 0.023697 -0.008760 + 3 c -0.000000 -0.062670 -1.368071 0.000000 0.009633 0.036001 + 4 o 0.000000 0.180839 1.069710 0.000000 -0.002358 0.027141 + + string: finished bead 19 energy= -113.757541 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.4s + + + Starting SCF solution at 30.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.766805241586 + One-electron energy = -217.251552418223 + Two-electron energy = 72.015732254576 + Nuclear repulsion energy = 31.469014922061 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.931369 0.862363 0.000000 -0.026113 -0.045264 + 2 h 0.000000 -2.006326 -1.936318 -0.000000 0.019243 -0.007488 + 3 c -0.000000 -0.045239 -1.400637 0.000000 0.007059 0.030303 + 4 o -0.000000 0.174255 1.036814 0.000000 -0.000189 0.022449 + + string: finished bead 20 energy= -113.766805 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774100038311 + One-electron energy = -217.154469498613 + Two-electron energy = 71.976505490734 + Nuclear repulsion energy = 31.403863969568 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.937288 0.999769 -0.000000 -0.019145 -0.035216 + 2 h 0.000000 -2.010797 -1.924856 0.000000 0.014442 -0.005892 + 3 c -0.000000 -0.027691 -1.433968 -0.000000 0.004902 0.024148 + 4 o -0.000000 0.169689 1.003519 0.000000 -0.000199 0.016961 + + string: finished bead 21 energy= -113.774100 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.5s + + + Starting SCF solution at 30.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779320318696 + One-electron energy = -217.024495967786 + Two-electron energy = 71.922952097155 + Nuclear repulsion energy = 31.322223551935 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.933617 1.139474 -0.000000 -0.012411 -0.024190 + 2 h 0.000000 -2.018938 -1.903552 0.000000 0.009761 -0.004052 + 3 c -0.000000 -0.013791 -1.462048 0.000000 0.002828 0.017460 + 4 o -0.000000 0.167444 0.976432 0.000000 -0.000177 0.010782 + + string: finished bead 22 energy= -113.779320 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 30.4s + + + Starting SCF solution at 30.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782461101378 + One-electron energy = -216.832681708350 + Two-electron energy = 71.841415085961 + Nuclear repulsion energy = 31.208805521011 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.919393 1.283574 -0.000000 -0.006355 -0.012435 + 2 h -0.000000 -2.028750 -1.875965 0.000000 0.005173 -0.002041 + 3 c -0.000000 -0.002100 -1.486285 0.000000 0.000893 0.009464 + 4 o 0.000000 0.166802 0.956311 -0.000000 0.000289 0.005011 + + string: finished bead 23 energy= -113.782461 + + string: gmax,grms,xrms,xmax= 0.10972516537586463 2.8525035874844201E-002 2.3713615294186953E-003 2.5512804117344863E-002 +@zts 6 0.002371 0.025513 -113.8663312 -113.7034883 -113.7835161 -113.6996353 -113.7795316 33.6 + string: Path Energy # 6 + string: 1 -113.86633121957185 + string: 2 -113.86320148994005 + string: 3 -113.86057919343622 + string: 4 -113.85496715103763 + string: 5 -113.84619668270378 + string: 6 -113.83730045513377 + string: 7 -113.82330166667359 + string: 8 -113.80526248200778 + string: 9 -113.78417665952801 + string: 10 -113.76116099165492 + string: 11 -113.73803670945989 + string: 12 -113.71752869856121 + string: 13 -113.70348831663675 + string: 14 -113.69963528062071 + string: 15 -113.70588319347760 + string: 16 -113.71851062769557 + string: 17 -113.73307697493837 + string: 18 -113.74637685786401 + string: 19 -113.75754110356974 + string: 20 -113.76680524158562 + string: 21 -113.77410003831122 + string: 22 -113.77932031869599 + string: 23 -113.78246110137836 + string: 24 -113.78351608545202 + string: iteration # 7 + string: Damped Verlet step, stepsize= 0.20000000000000004 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.863235076448 + One-electron energy = -217.143042730121 + Two-electron energy = 72.088623225502 + Nuclear repulsion energy = 31.191184428171 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.786425 -1.956741 0.000000 0.001702 0.012336 + 2 h -0.000000 -1.812956 -2.056829 0.000000 -0.013542 -0.001988 + 3 c 0.000000 -0.015469 -0.995004 -0.000000 0.005778 -0.066198 + 4 o -0.000000 0.000496 1.306276 -0.000000 0.006062 0.055850 + + string: finished bead 2 energy= -113.863235 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860630240943 + One-electron energy = -217.537502794528 + Two-electron energy = 72.287258669367 + Nuclear repulsion energy = 31.389613884218 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.842921 -1.864062 0.000000 0.008694 0.021711 + 2 h 0.000000 -1.892425 -2.035860 0.000000 -0.032619 -0.004803 + 3 c -0.000000 -0.015406 -0.995014 0.000000 0.013497 -0.043647 + 4 o -0.000000 0.012468 1.278656 -0.000000 0.010428 0.026739 + + string: finished bead 3 energy= -113.860630 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854957136061 + One-electron energy = -218.766709222125 + Two-electron energy = 72.875346914140 + Nuclear repulsion energy = 32.036405171924 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.891211 -1.802922 0.000000 0.015917 0.030443 + 2 h 0.000000 -1.959960 -2.012507 0.000000 -0.044606 -0.003535 + 3 c -0.000000 -0.015325 -0.995178 -0.000000 0.015011 0.024958 + 4 o -0.000000 0.027934 1.208935 -0.000000 0.013679 -0.051866 + + string: finished bead 4 energy= -113.854957 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.846204166022 + One-electron energy = -219.215328811760 + Two-electron energy = 73.106413714670 + Nuclear repulsion energy = 32.262710931068 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.953214 -1.666618 0.000000 0.019797 0.043525 + 2 h -0.000000 -1.991070 -1.969194 -0.000000 -0.048974 0.002116 + 3 c -0.000000 -0.015239 -0.995390 0.000000 0.009271 0.037170 + 4 o -0.000000 0.027801 1.191330 -0.000000 0.019905 -0.082811 + + string: finished bead 5 energy= -113.846204 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.837195976333 + One-electron energy = -218.696070236790 + Two-electron energy = 72.889981126112 + Nuclear repulsion energy = 31.968893134345 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009430 -1.513822 0.000000 0.018413 0.058685 + 2 h -0.000000 -1.997827 -1.951895 -0.000000 -0.049960 0.008020 + 3 c 0.000000 -0.010349 -1.034451 0.000000 0.002929 -0.017185 + 4 o 0.000000 0.027788 1.191130 0.000000 0.028618 -0.049520 + + string: finished bead 6 energy= -113.837196 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.823130639530 + One-electron energy = -218.229084381044 + Two-electron energy = 72.696283527492 + Nuclear repulsion energy = 31.709670214022 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.051559 -1.336541 0.000000 0.012905 0.074675 + 2 h -0.000000 -1.998350 -1.951848 -0.000000 -0.050715 0.011668 + 3 c 0.000000 -0.003020 -1.071968 0.000000 -0.001152 -0.061702 + 4 o -0.000000 0.027861 1.191141 -0.000000 0.038962 -0.024641 + + string: finished bead 7 energy= -113.823131 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.805055467367 + One-electron energy = -218.103858870547 + Two-electron energy = 72.659035660655 + Nuclear repulsion energy = 31.639767742524 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.073523 -1.137335 -0.000000 0.004988 0.090213 + 2 h -0.000000 -1.999074 -1.952349 0.000000 -0.050846 0.013398 + 3 c -0.000000 0.000658 -1.091122 -0.000000 -0.004979 -0.080906 + 4 o 0.000000 0.027945 1.191216 0.000000 0.050838 -0.022704 + + string: finished bead 8 energy= -113.805055 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.783895007516 + One-electron energy = -218.090084944932 + Two-electron energy = 72.668417387988 + Nuclear repulsion energy = 31.637772549427 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075591 -0.931674 -0.000000 -0.003558 0.103045 + 2 h 0.000000 -2.000428 -1.953052 -0.000000 -0.049316 0.014008 + 3 c -0.000000 -0.001293 -1.103938 0.000000 -0.009800 -0.087967 + 4 o 0.000000 0.028763 1.191624 -0.000000 0.062674 -0.029085 + + string: finished bead 9 energy= -113.783895 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.760995390913 + One-electron energy = -218.026684545520 + Two-electron energy = 72.645424253187 + Nuclear repulsion energy = 31.620264901420 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.062262 -0.731319 -0.000000 -0.010425 0.109704 + 2 h 0.000000 -2.001058 -1.953934 0.000000 -0.045532 0.013685 + 3 c -0.000000 -0.007937 -1.116480 0.000000 -0.015154 -0.089069 + 4 o 0.000000 0.032141 1.194586 -0.000000 0.071111 -0.034320 + + string: finished bead 10 energy= -113.760995 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.737953172881 + One-electron energy = -217.893738825850 + Two-electron energy = 72.577559093673 + Nuclear repulsion energy = 31.578226559296 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.038389 -0.537883 -0.000000 -0.013319 0.105854 + 2 h 0.000000 -2.001128 -1.954054 -0.000000 -0.038937 0.012484 + 3 c -0.000000 -0.019003 -1.130887 0.000000 -0.019366 -0.082634 + 4 o 0.000000 0.037571 1.198902 0.000000 0.071622 -0.035704 + + string: finished bead 11 energy= -113.737953 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.717516405959 + One-electron energy = -217.703062278644 + Two-electron energy = 72.466307870772 + Nuclear repulsion energy = 31.519238001912 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006410 -0.350666 0.000000 -0.010549 0.085726 + 2 h -0.000000 -2.001130 -1.954346 0.000000 -0.029121 0.009915 + 3 c -0.000000 -0.034587 -1.147282 -0.000000 -0.019003 -0.064857 + 4 o 0.000000 0.044153 1.203815 0.000000 0.058673 -0.030785 + + string: finished bead 12 energy= -113.717516 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.703484755319 + One-electron energy = -217.489670635244 + Two-electron energy = 72.324602838198 + Nuclear repulsion energy = 31.461583041727 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.972598 -0.175074 0.000000 -0.002023 0.045528 + 2 h -0.000000 -2.001222 -1.954507 0.000000 -0.016170 0.005661 + 3 c -0.000000 -0.051754 -1.169207 0.000000 -0.010663 -0.033379 + 4 o 0.000000 0.058361 1.203992 -0.000000 0.028855 -0.017809 + + string: finished bead 13 energy= -113.703485 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699638734619 + One-electron energy = -217.303717018407 + Two-electron energy = 72.180180573991 + Nuclear repulsion energy = 31.423897709796 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.942688 -0.018163 -0.000000 0.007164 -0.006292 + 2 h -0.000000 -2.001297 -1.954485 0.000000 -0.001580 0.000326 + 3 c -0.000000 -0.068115 -1.198446 0.000000 0.003867 0.003957 + 4 o -0.000000 0.084762 1.195471 -0.000000 -0.009452 0.002010 + + string: finished bead 14 energy= -113.699639 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.705890012549 + One-electron energy = -217.195813018972 + Two-electron energy = 72.072475075942 + Nuclear repulsion energy = 31.417447930481 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.923901 0.120046 0.000000 0.009837 -0.049442 + 2 h 0.000000 -2.001838 -1.954265 -0.000000 0.011085 -0.004470 + 3 c -0.000000 -0.079021 -1.235242 0.000000 0.017010 0.032333 + 4 o -0.000000 0.122581 1.175493 -0.000000 -0.037932 0.021578 + + string: finished bead 15 energy= -113.705890 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.718521404444 + One-electron energy = -217.188627996361 + Two-electron energy = 72.024218700687 + Nuclear repulsion energy = 31.445887891231 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.911163 0.258594 0.000000 0.002340 -0.071264 + 2 h 0.000000 -2.001998 -1.953971 -0.000000 0.020661 -0.007649 + 3 c -0.000000 -0.085795 -1.272750 0.000000 0.021958 0.045303 + 4 o 0.000000 0.158378 1.150756 -0.000000 -0.044958 0.033610 + + string: finished bead 16 energy= -113.718521 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.733093692309 + One-electron energy = -217.249628428877 + Two-electron energy = 72.024038902626 + Nuclear repulsion energy = 31.492495833943 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.902874 0.412347 0.000000 -0.013725 -0.072440 + 2 h 0.000000 -2.002255 -1.953718 0.000000 0.026052 -0.009247 + 3 c 0.000000 -0.087120 -1.306443 -0.000000 0.019122 0.046133 + 4 o -0.000000 0.179849 1.126099 0.000000 -0.031449 0.035554 + + string: finished bead 17 energy= -113.733094 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.746474429980 + One-electron energy = -217.308140290051 + Two-electron energy = 72.039003685257 + Nuclear repulsion energy = 31.522662174814 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.903356 0.576549 -0.000000 -0.028009 -0.063523 + 2 h -0.000000 -2.002495 -1.952729 0.000000 0.026797 -0.009541 + 3 c 0.000000 -0.080254 -1.336263 0.000000 0.013223 0.041432 + 4 o -0.000000 0.182038 1.100947 -0.000000 -0.012011 0.031631 + + string: finished bead 18 energy= -113.746474 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.757507841189 + One-electron energy = -217.309381087585 + Two-electron energy = 72.038598656261 + Nuclear repulsion energy = 31.513274590134 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.914407 0.719971 0.000000 -0.031251 -0.054397 + 2 h 0.000000 -2.003538 -1.949389 -0.000000 0.024135 -0.008549 + 3 c -0.000000 -0.064805 -1.371883 0.000000 0.009237 0.035589 + 4 o -0.000000 0.176653 1.066613 0.000000 -0.002122 0.027357 + + string: finished bead 19 energy= -113.757508 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.766775145991 + One-electron energy = -217.251406963706 + Two-electron energy = 72.015671567788 + Nuclear repulsion energy = 31.468960249927 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.926201 0.859103 0.000000 -0.026519 -0.045299 + 2 h 0.000000 -2.005922 -1.943671 -0.000000 0.019764 -0.007250 + 3 c -0.000000 -0.046652 -1.406841 -0.000000 0.006569 0.029807 + 4 o -0.000000 0.169583 1.031525 0.000000 0.000186 0.022743 + + string: finished bead 20 energy= -113.766775 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774080248570 + One-electron energy = -217.154017713950 + Two-electron energy = 71.976362643048 + Nuclear repulsion energy = 31.403574822332 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.931404 0.996316 -0.000000 -0.019356 -0.035292 + 2 h 0.000000 -2.009427 -1.934687 0.000000 0.014938 -0.005660 + 3 c -0.000000 -0.028354 -1.441417 -0.000000 0.004449 0.023704 + 4 o -0.000000 0.164221 0.997006 0.000000 -0.000031 0.017248 + + string: finished bead 21 energy= -113.774080 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779296279529 + One-electron energy = -217.025573841562 + Two-electron energy = 71.923593486907 + Nuclear repulsion energy = 31.322684075125 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.927574 1.134518 -0.000000 -0.012429 -0.024327 + 2 h 0.000000 -2.017090 -1.914246 0.000000 0.010291 -0.003753 + 3 c -0.000000 -0.013987 -1.470639 -0.000000 0.002478 0.017046 + 4 o -0.000000 0.161755 0.968712 -0.000000 -0.000340 0.011033 + + string: finished bead 22 energy= -113.779296 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 33.6s + + + Starting SCF solution at 33.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782450079511 + One-electron energy = -216.824111795890 + Two-electron energy = 71.838155894827 + Nuclear repulsion energy = 31.203505821551 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.916177 1.274416 -0.000000 -0.004200 -0.012360 + 2 h -0.000000 -2.025889 -1.889634 0.000000 0.005587 -0.001581 + 3 c -0.000000 -0.000792 -1.498297 0.000000 0.001027 0.009215 + 4 o 0.000000 0.160446 0.944918 -0.000000 -0.002415 0.004726 + + string: finished bead 23 energy= -113.782450 + + string: gmax,grms,xrms,xmax= 0.10970413045920968 2.8494119835688780E-002 4.2782716439984493E-003 4.8800083477294143E-002 + string: switching to fixed point, stepsize= 0.20000000000000004 +@zts 7 0.004278 0.048800 -113.8663312 -113.7034848 -113.7835161 -113.6996387 -113.7794929 37.2 + string: Path Energy # 7 + string: 1 -113.86633121957185 + string: 2 -113.86323507644754 + string: 3 -113.86063024094280 + string: 4 -113.85495713606063 + string: 5 -113.84620416602212 + string: 6 -113.83719597633312 + string: 7 -113.82313063953001 + string: 8 -113.80505546736737 + string: 9 -113.78389500751636 + string: 10 -113.76099539091298 + string: 11 -113.73795317288119 + string: 12 -113.71751640595916 + string: 13 -113.70348475531931 + string: 14 -113.69963873461919 + string: 15 -113.70589001254919 + string: 16 -113.71852140444402 + string: 17 -113.73309369230860 + string: 18 -113.74647442997966 + string: 19 -113.75750784118948 + string: 20 -113.76677514599059 + string: 21 -113.77408024856956 + string: 22 -113.77929627952904 + string: 23 -113.78245007951095 + string: 24 -113.78351608545202 + string: iteration # 8 + string: Fixed Point step + string: = 9.7429783825271135E-003 + string: = 9.7429783825271135E-003 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864363082111 + One-electron energy = -217.579453715490 + Two-electron energy = 72.293472164656 + Nuclear repulsion energy = 31.421618468723 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.803042 -1.929753 0.000000 0.004030 0.011902 + 2 h 0.000000 -1.806262 -2.046974 0.000000 -0.015240 -0.002833 + 3 c 0.000000 -0.008897 -0.968534 -0.000000 0.004885 -0.041581 + 4 o -0.000000 0.000165 1.306617 -0.000000 0.006325 0.032512 + + string: finished bead 2 energy= -113.864363 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860885468756 + One-electron energy = -217.894081197657 + Two-electron energy = 72.455147668390 + Nuclear repulsion energy = 31.578048060510 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.860804 -1.832565 0.000000 0.010987 0.021725 + 2 h 0.000000 -1.882174 -2.018948 0.000000 -0.032509 -0.004428 + 3 c -0.000000 -0.008822 -0.968542 0.000000 0.010689 -0.024254 + 4 o -0.000000 0.013155 1.285211 -0.000000 0.010833 0.006957 + + string: finished bead 3 energy= -113.860885 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854771377885 + One-electron energy = -218.560215987178 + Two-electron energy = 72.783116586056 + Nuclear repulsion energy = 31.922328023236 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.913163 -1.741867 0.000000 0.016871 0.032027 + 2 h 0.000000 -1.944387 -1.977720 0.000000 -0.043190 -0.001734 + 3 c -0.000000 -0.008652 -0.968619 -0.000000 0.011421 0.007595 + 4 o -0.000000 0.026388 1.249152 -0.000000 0.014898 -0.037888 + + string: finished bead 4 energy= -113.854771 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.846516709072 + One-electron energy = -218.730305522193 + Two-electron energy = 72.885113389152 + Nuclear repulsion energy = 31.998675423969 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.970983 -1.595274 0.000000 0.019465 0.045487 + 2 h -0.000000 -1.974333 -1.928126 -0.000000 -0.047283 0.003918 + 3 c -0.000000 -0.008593 -0.968969 -0.000000 0.006425 0.000613 + 4 o -0.000000 0.026921 1.246973 -0.000000 0.021393 -0.050018 + + string: finished bead 5 energy= -113.846517 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.835857850551 + One-electron energy = -218.513536716571 + Two-electron energy = 72.808550130034 + Nuclear repulsion energy = 31.869128735986 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.023123 -1.431006 0.000000 0.017274 0.060989 + 2 h -0.000000 -1.982437 -1.906766 -0.000000 -0.048763 0.008964 + 3 c 0.000000 -0.003260 -0.991841 0.000000 0.001254 -0.032325 + 4 o 0.000000 0.026906 1.246668 0.000000 0.030235 -0.037628 + + string: finished bead 6 energy= -113.835858 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.821225062607 + One-electron energy = -218.331912021483 + Two-electron energy = 72.747337732267 + Nuclear repulsion energy = 31.763349226610 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.062773 -1.249524 0.000000 0.011111 0.077298 + 2 h -0.000000 -1.982510 -1.906354 -0.000000 -0.049930 0.011919 + 3 c 0.000000 0.005500 -1.018498 -0.000000 -0.002268 -0.059381 + 4 o -0.000000 0.029038 1.241665 0.000000 0.041087 -0.029836 + + string: finished bead 7 energy= -113.821225 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.802910478530 + One-electron energy = -218.285024302879 + Two-electron energy = 72.746066306426 + Nuclear repulsion energy = 31.736047517923 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081722 -1.050567 -0.000000 0.002745 0.092727 + 2 h -0.000000 -1.983498 -1.906429 0.000000 -0.050125 0.013356 + 3 c -0.000000 0.009320 -1.034406 -0.000000 -0.005898 -0.073869 + 4 o 0.000000 0.030581 1.240465 0.000000 0.053279 -0.032214 + + string: finished bead 8 energy= -113.802910 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.781709413790 + One-electron energy = -218.245471623329 + Two-electron energy = 72.742277950020 + Nuclear repulsion energy = 31.721484259519 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.082714 -0.851420 -0.000000 -0.005715 0.104827 + 2 h 0.000000 -1.984624 -1.906827 -0.000000 -0.048509 0.013852 + 3 c -0.000000 0.008455 -1.048707 0.000000 -0.010575 -0.081424 + 4 o 0.000000 0.035105 1.240484 -0.000000 0.064799 -0.037255 + + string: finished bead 9 energy= -113.781709 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758810999055 + One-electron energy = -218.138103208045 + Two-electron energy = 72.697499243101 + Nuclear repulsion energy = 31.681792965889 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.070168 -0.657241 -0.000000 -0.012067 0.110438 + 2 h 0.000000 -1.984829 -1.906832 0.000000 -0.044556 0.013529 + 3 c -0.000000 0.003310 -1.063758 0.000000 -0.015825 -0.083770 + 4 o 0.000000 0.042532 1.243061 -0.000000 0.072449 -0.040198 + + string: finished bead 10 energy= -113.758811 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.3s + + + Starting SCF solution at 37.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735892420565 + One-electron energy = -217.960920259429 + Two-electron energy = 72.607405554514 + Nuclear repulsion energy = 31.617622284351 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.047527 -0.470751 -0.000000 -0.014199 0.105095 + 2 h 0.000000 -1.985052 -1.907013 -0.000000 -0.037739 0.012277 + 3 c -0.000000 -0.006658 -1.082049 0.000000 -0.019733 -0.078177 + 4 o 0.000000 0.052352 1.245666 0.000000 0.071671 -0.039194 + + string: finished bead 11 energy= -113.735892 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.715901373773 + One-electron energy = -217.735728386852 + Two-electron energy = 72.478181081733 + Nuclear repulsion energy = 31.541645931346 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.017820 -0.289996 0.000000 -0.010563 0.083009 + 2 h -0.000000 -1.985103 -1.907061 0.000000 -0.027705 0.009595 + 3 c -0.000000 -0.020919 -1.101907 -0.000000 -0.018714 -0.060485 + 4 o 0.000000 0.063603 1.248731 0.000000 0.056982 -0.032119 + + string: finished bead 12 energy= -113.715901 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702769971622 + One-electron energy = -217.498783840527 + Two-electron energy = 72.324129631675 + Nuclear repulsion energy = 31.471884237230 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.985064 -0.117649 0.000000 -0.001638 0.041470 + 2 h -0.000000 -1.985253 -1.907248 0.000000 -0.014694 0.005229 + 3 c -0.000000 -0.037745 -1.124789 0.000000 -0.009720 -0.029394 + 4 o 0.000000 0.078621 1.249023 -0.000000 0.026052 -0.017304 + + string: finished bead 13 energy= -113.702770 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699803255424 + One-electron energy = -217.297457914136 + Two-electron energy = 72.172355988762 + Nuclear repulsion energy = 31.425298669949 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.955799 0.038467 -0.000000 0.007336 -0.010171 + 2 h -0.000000 -1.985363 -1.907283 -0.000000 -0.000255 -0.000097 + 3 c -0.000000 -0.053897 -1.154080 0.000000 0.004869 0.006655 + 4 o 0.000000 0.104410 1.241230 -0.000000 -0.011951 0.003612 + + string: finished bead 14 energy= -113.699803 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.706638959636 + One-electron energy = -217.184635345515 + Two-electron energy = 72.063356351775 + Nuclear repulsion energy = 31.414640034103 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.937241 0.177768 0.000000 0.009433 -0.051825 + 2 h 0.000000 -1.985484 -1.907070 -0.000000 0.012299 -0.004753 + 3 c -0.000000 -0.064772 -1.190060 0.000000 0.017201 0.033333 + 4 o -0.000000 0.141013 1.222477 -0.000000 -0.038932 0.023244 + + string: finished bead 15 energy= -113.706639 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.719488920308 + One-electron energy = -217.172872806334 + Two-electron energy = 72.014510715498 + Nuclear repulsion energy = 31.438873170528 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.923631 0.320818 0.000000 0.001649 -0.071932 + 2 h 0.000000 -1.985597 -1.906922 -0.000000 0.021568 -0.007771 + 3 c -0.000000 -0.071712 -1.225514 0.000000 0.021311 0.044941 + 4 o 0.000000 0.172801 1.200151 -0.000000 -0.044528 0.034762 + + string: finished bead 16 energy= -113.719489 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.3s + + + Starting SCF solution at 37.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734003267989 + One-electron energy = -217.218168701569 + Two-electron energy = 72.008733155821 + Nuclear repulsion energy = 31.475432277759 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.916797 0.476217 0.000000 -0.013700 -0.072172 + 2 h 0.000000 -1.985654 -1.906721 0.000000 0.026546 -0.009226 + 3 c 0.000000 -0.072155 -1.258581 -0.000000 0.018058 0.044800 + 4 o -0.000000 0.191930 1.176530 0.000000 -0.030904 0.036597 + + string: finished bead 17 energy= -113.734003 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747160841367 + One-electron energy = -217.256625961598 + Two-electron energy = 72.015700107649 + Nuclear repulsion energy = 31.493765012583 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.916800 0.645662 -0.000000 -0.025966 -0.063395 + 2 h -0.000000 -1.986736 -1.900709 0.000000 0.026919 -0.009413 + 3 c 0.000000 -0.065634 -1.282072 0.000000 0.012337 0.039777 + 4 o -0.000000 0.190062 1.158054 -0.000000 -0.013290 0.033031 + + string: finished bead 18 energy= -113.747161 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758049899628 + One-electron energy = -217.252771923137 + Two-electron energy = 72.013352484118 + Nuclear repulsion energy = 31.481369539392 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.927561 0.791104 0.000000 -0.028211 -0.054294 + 2 h 0.000000 -1.989665 -1.892513 -0.000000 0.024133 -0.008466 + 3 c -0.000000 -0.051605 -1.313025 0.000000 0.008560 0.034083 + 4 o -0.000000 0.184065 1.128022 0.000000 -0.004481 0.028678 + + string: finished bead 19 energy= -113.758050 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767138397207 + One-electron energy = -217.200503346402 + Two-electron energy = 71.993007400214 + Nuclear repulsion energy = 31.440357548981 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.938406 0.929757 0.000000 -0.023629 -0.045065 + 2 h 0.000000 -1.993733 -1.883476 -0.000000 0.019745 -0.007181 + 3 c -0.000000 -0.034798 -1.345525 0.000000 0.006113 0.028538 + 4 o -0.000000 0.177181 1.094926 0.000000 -0.002229 0.023708 + + string: finished bead 20 energy= -113.767138 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774293400110 + One-electron energy = -217.110838728380 + Two-electron energy = 71.957084540837 + Nuclear repulsion energy = 31.379460787433 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.941963 1.065779 -0.000000 -0.016984 -0.034957 + 2 h 0.000000 -1.997362 -1.875162 0.000000 0.014895 -0.005605 + 3 c -0.000000 -0.016675 -1.380098 -0.000000 0.004173 0.022668 + 4 o -0.000000 0.171411 1.060142 0.000000 -0.002084 0.017894 + + string: finished bead 21 energy= -113.774293 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.2s + + + Starting SCF solution at 37.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779403999701 + One-electron energy = -216.989990127949 + Two-electron energy = 71.907585917692 + Nuclear repulsion energy = 31.303000210556 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.936382 1.200407 -0.000000 -0.010673 -0.023979 + 2 h 0.000000 -2.002171 -1.862038 0.000000 0.010189 -0.003707 + 3 c -0.000000 0.000193 -1.413947 0.000000 0.002371 0.016217 + 4 o -0.000000 0.168644 1.027175 0.000000 -0.001888 0.011469 + + string: finished bead 22 energy= -113.779404 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 37.3s + + + Starting SCF solution at 37.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782483132388 + One-electron energy = -216.803672800439 + Two-electron energy = 71.828799612822 + Nuclear repulsion energy = 31.192390055228 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.924043 1.330762 -0.000000 -0.003722 -0.012145 + 2 h -0.000000 -2.005232 -1.852177 0.000000 0.005466 -0.001578 + 3 c -0.000000 0.018623 -1.452809 0.000000 0.000974 0.008660 + 4 o 0.000000 0.169343 0.991982 -0.000000 -0.002718 0.005063 + + string: finished bead 23 energy= -113.782483 + + string: sum0,sum0_old= 0.21699466808237355 0.23448780076083314 1 T 0.20000000000000004 1 + string: gmax,grms,xrms,xmax= 0.11043848306928106 2.7449111253724633E-002 4.9632663489201388E-002 0.25942350020238580 + string: switching to damped Verlet, stepsize= 0.20000000000000004 +@zts 8 0.049633 0.259424 -113.8663312 -113.7027700 -113.7835161 -113.6998033 -113.7791636 40.8 + string: Path Energy # 8 + string: 1 -113.86633121957185 + string: 2 -113.86436308211071 + string: 3 -113.86088546875645 + string: 4 -113.85477137788537 + string: 5 -113.84651670907211 + string: 6 -113.83585785055087 + string: 7 -113.82122506260718 + string: 8 -113.80291047853035 + string: 9 -113.78170941379042 + string: 10 -113.75881099905497 + string: 11 -113.73589242056470 + string: 12 -113.71590137377275 + string: 13 -113.70276997162232 + string: 14 -113.69980325542404 + string: 15 -113.70663895963641 + string: 16 -113.71948892030849 + string: 17 -113.73400326798851 + string: 18 -113.74716084136725 + string: 19 -113.75804989962765 + string: 20 -113.76713839720721 + string: 21 -113.77429340010953 + string: 22 -113.77940399970109 + string: 23 -113.78248313238815 + string: 24 -113.78351608545202 + string: iteration # 9 + string: Damped Verlet step, stepsize= 0.20000000000000004 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.8s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864333667734 + One-electron energy = -217.584513517876 + Two-electron energy = 72.296071573018 + Nuclear repulsion energy = 31.424108277124 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.803556 -1.928232 0.000000 0.004136 0.012057 + 2 h 0.000000 -1.807841 -2.046535 0.000000 -0.015529 -0.002867 + 3 c 0.000000 -0.009286 -0.968534 -0.000000 0.005000 -0.041316 + 4 o -0.000000 -0.000022 1.306282 -0.000000 0.006393 0.032126 + + string: finished bead 2 energy= -113.864334 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860822608349 + One-electron energy = -217.903850323526 + Two-electron energy = 72.459965440406 + Nuclear repulsion energy = 31.583062274771 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.861178 -1.831242 0.000000 0.011073 0.021875 + 2 h 0.000000 -1.883472 -2.018346 0.000000 -0.032674 -0.004392 + 3 c -0.000000 -0.009210 -0.968543 0.000000 0.010710 -0.023822 + 4 o -0.000000 0.012957 1.284684 -0.000000 0.010891 0.006339 + + string: finished bead 3 energy= -113.860823 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854641090348 + One-electron energy = -218.563758132708 + Two-electron energy = 72.785195049112 + Nuclear repulsion energy = 31.923921993247 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.913655 -1.739134 0.000000 0.016906 0.032288 + 2 h 0.000000 -1.945531 -1.976795 0.000000 -0.043272 -0.001625 + 3 c -0.000000 -0.009236 -0.968625 -0.000000 0.011350 0.007445 + 4 o -0.000000 0.025812 1.249111 -0.000000 0.015015 -0.038108 + + string: finished bead 4 energy= -113.854641 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.846319072817 + One-electron energy = -218.726083487682 + Two-electron energy = 72.883697856789 + Nuclear repulsion energy = 31.996066558076 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.971343 -1.590896 0.000000 0.019389 0.045852 + 2 h -0.000000 -1.975291 -1.926877 -0.000000 -0.047323 0.004033 + 3 c -0.000000 -0.009257 -0.968688 -0.000000 0.006348 -0.000163 + 4 o -0.000000 0.026139 1.247748 -0.000000 0.021586 -0.049722 + + string: finished bead 5 energy= -113.846319 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.835583518440 + One-electron energy = -218.510280685346 + Two-electron energy = 72.807557945795 + Nuclear repulsion energy = 31.867139221111 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.022981 -1.426342 0.000000 0.017107 0.061368 + 2 h -0.000000 -1.983418 -1.905963 -0.000000 -0.048796 0.009032 + 3 c 0.000000 -0.004059 -0.991605 0.000000 0.001222 -0.032961 + 4 o 0.000000 0.025957 1.247363 0.000000 0.030467 -0.037440 + + string: finished bead 6 energy= -113.835584 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.820905161393 + One-electron energy = -218.331592718671 + Two-electron energy = 72.747620669034 + Nuclear repulsion energy = 31.763066888245 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.061665 -1.242338 0.000000 0.010881 0.077634 + 2 h -0.000000 -1.983734 -1.904591 -0.000000 -0.049946 0.011932 + 3 c 0.000000 0.004014 -1.016246 -0.000000 -0.002273 -0.059716 + 4 o -0.000000 0.026608 1.244207 0.000000 0.041338 -0.029850 + + string: finished bead 7 energy= -113.820905 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.802495525091 + One-electron energy = -218.284792569595 + Two-electron energy = 72.746332480469 + Nuclear repulsion energy = 31.735964564036 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080023 -1.041284 -0.000000 0.002449 0.093034 + 2 h -0.000000 -1.984570 -1.904477 0.000000 -0.050112 0.013334 + 3 c -0.000000 0.007574 -1.031195 -0.000000 -0.005905 -0.074102 + 4 o 0.000000 0.027179 1.243991 0.000000 0.053568 -0.032266 + + string: finished bead 8 energy= -113.802496 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.781312404613 + One-electron energy = -218.243992714087 + Two-electron energy = 72.741764278427 + Nuclear repulsion energy = 31.720916031046 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080198 -0.842220 -0.000000 -0.005976 0.104991 + 2 h 0.000000 -1.985890 -1.905056 -0.000000 -0.048463 0.013807 + 3 c -0.000000 0.006266 -1.045274 0.000000 -0.010582 -0.081553 + 4 o 0.000000 0.030922 1.244259 -0.000000 0.065021 -0.037246 + + string: finished bead 9 energy= -113.781312 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758364755756 + One-electron energy = -218.135101066179 + Two-electron energy = 72.696080499587 + Nuclear repulsion energy = 31.680655810835 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.068365 -0.652087 -0.000000 -0.012166 0.110456 + 2 h 0.000000 -1.986199 -1.905273 0.000000 -0.044441 0.013516 + 3 c -0.000000 0.001751 -1.062548 0.000000 -0.015925 -0.083772 + 4 o 0.000000 0.041354 1.244674 -0.000000 0.072533 -0.040200 + + string: finished bead 10 energy= -113.758365 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735500099200 + One-electron energy = -217.957175287155 + Two-electron energy = 72.605378849111 + Nuclear repulsion energy = 31.616296338844 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.045628 -0.465953 -0.000000 -0.014194 0.104863 + 2 h 0.000000 -1.986419 -1.905451 -0.000000 -0.037578 0.012244 + 3 c -0.000000 -0.008280 -1.080842 0.000000 -0.019776 -0.077989 + 4 o 0.000000 0.051186 1.247284 0.000000 0.071548 -0.039118 + + string: finished bead 11 energy= -113.735500 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.715634593240 + One-electron energy = -217.732155637443 + Two-electron energy = 72.475979754616 + Nuclear repulsion energy = 31.540541289587 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.015943 -0.285752 0.000000 -0.010460 0.082507 + 2 h -0.000000 -1.986472 -1.905502 0.000000 -0.027517 0.009541 + 3 c -0.000000 -0.022548 -1.100701 -0.000000 -0.018644 -0.060096 + 4 o 0.000000 0.062470 1.250298 0.000000 0.056621 -0.031952 + + string: finished bead 12 energy= -113.715635 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702650865857 + One-electron energy = -217.495769826646 + Two-electron energy = 72.321961110980 + Nuclear repulsion energy = 31.471157849808 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.983471 -0.113839 0.000000 -0.001491 0.040756 + 2 h -0.000000 -1.986426 -1.905686 0.000000 -0.014487 0.005157 + 3 c -0.000000 -0.039150 -1.123648 0.000000 -0.009537 -0.028866 + 4 o 0.000000 0.077820 1.250473 -0.000000 0.025515 -0.017047 + + string: finished bead 13 energy= -113.702651 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699832488697 + One-electron energy = -217.295828061764 + Two-electron energy = 72.170884322854 + Nuclear repulsion energy = 31.425111250213 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.954402 0.041716 -0.000000 0.007415 -0.010768 + 2 h -0.000000 -1.986536 -1.905721 -0.000000 -0.000092 -0.000157 + 3 c -0.000000 -0.055201 -1.152956 0.000000 0.005055 0.007075 + 4 o 0.000000 0.103682 1.242563 -0.000000 -0.012378 0.003850 + + string: finished bead 14 energy= -113.699832 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.706738603232 + One-electron energy = -217.184300460384 + Two-electron energy = 72.062733445324 + Nuclear repulsion energy = 31.414828411828 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.935516 0.181243 0.000000 0.009427 -0.052118 + 2 h 0.000000 -1.986676 -1.905701 -0.000000 0.012396 -0.004786 + 3 c -0.000000 -0.066167 -1.188649 0.000000 0.017284 0.033527 + 4 o -0.000000 0.139509 1.224051 -0.000000 -0.039106 0.023377 + + string: finished bead 15 energy= -113.706739 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.719619634604 + One-electron energy = -217.173201155801 + Two-electron energy = 72.014361595503 + Nuclear repulsion energy = 31.439219925694 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.921489 0.325131 0.000000 0.001590 -0.072014 + 2 h 0.000000 -1.986807 -1.905548 -0.000000 0.021623 -0.007780 + 3 c -0.000000 -0.073191 -1.223695 -0.000000 0.021306 0.045004 + 4 o 0.000000 0.170552 1.202152 -0.000000 -0.044518 0.034791 + + string: finished bead 16 energy= -113.719620 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734105764544 + One-electron energy = -217.218594608202 + Two-electron energy = 72.008820031697 + Nuclear repulsion energy = 31.475668811961 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.914656 0.480159 0.000000 -0.013751 -0.072138 + 2 h 0.000000 -1.986868 -1.905517 0.000000 0.026556 -0.009219 + 3 c 0.000000 -0.073568 -1.256845 -0.000000 0.018017 0.044793 + 4 o -0.000000 0.189501 1.178406 0.000000 -0.030821 0.036564 + + string: finished bead 17 energy= -113.734106 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747267543938 + One-electron energy = -217.256961247914 + Two-electron energy = 72.015867185052 + Nuclear repulsion energy = 31.493826518923 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.915471 0.645789 -0.000000 -0.025981 -0.063331 + 2 h -0.000000 -1.987182 -1.903388 0.000000 0.026899 -0.009395 + 3 c 0.000000 -0.066168 -1.284350 0.000000 0.012301 0.039743 + 4 o -0.000000 0.188378 1.155886 -0.000000 -0.013218 0.032982 + + string: finished bead 18 energy= -113.747268 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758130249512 + One-electron energy = -217.252685299919 + Two-electron energy = 72.013354259355 + Nuclear repulsion energy = 31.481200791052 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.925943 0.789021 0.000000 -0.028141 -0.054256 + 2 h 0.000000 -1.988256 -1.900239 -0.000000 0.024107 -0.008429 + 3 c -0.000000 -0.050706 -1.318817 0.000000 0.008508 0.034054 + 4 o -0.000000 0.181911 1.122499 -0.000000 -0.004474 0.028631 + + string: finished bead 19 energy= -113.758130 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767184054087 + One-electron energy = -217.200242416024 + Two-electron energy = 71.992930349906 + Nuclear repulsion energy = 31.440128012031 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.936393 0.926917 0.000000 -0.023544 -0.045047 + 2 h 0.000000 -1.991386 -1.893183 -0.000000 0.019728 -0.007143 + 3 c -0.000000 -0.033171 -1.352415 0.000000 0.006061 0.028516 + 4 o -0.000000 0.174859 1.088363 0.000000 -0.002244 0.023674 + + string: finished bead 20 energy= -113.767184 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.8s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774311407009 + One-electron energy = -217.110618340371 + Two-electron energy = 71.957015857065 + Nuclear repulsion energy = 31.379291076296 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.939699 1.062572 -0.000000 -0.016922 -0.034953 + 2 h 0.000000 -1.995023 -1.884883 0.000000 0.014889 -0.005577 + 3 c -0.000000 -0.015047 -1.386865 -0.000000 0.004133 0.022657 + 4 o -0.000000 0.169167 1.053669 0.000000 -0.002100 0.017872 + + string: finished bead 21 energy= -113.774311 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.8s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779401452875 + One-electron energy = -216.990125663091 + Two-electron energy = 71.907665882543 + Nuclear repulsion energy = 31.303058327673 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.933736 1.196121 -0.000000 -0.010639 -0.024002 + 2 h 0.000000 -2.000029 -1.872400 0.000000 0.010195 -0.003692 + 3 c -0.000000 0.001619 -1.421151 -0.000000 0.002348 0.016225 + 4 o -0.000000 0.166268 1.020231 0.000000 -0.001905 0.011469 + + string: finished bead 22 energy= -113.779401 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 40.9s + + + Starting SCF solution at 40.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782475337355 + One-electron energy = -216.804522806416 + Two-electron energy = 71.829169803814 + Nuclear repulsion energy = 31.192877665247 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.919674 1.328969 -0.000000 -0.003738 -0.012197 + 2 h -0.000000 -2.004658 -1.859652 0.000000 0.005483 -0.001577 + 3 c -0.000000 0.018489 -1.456939 0.000000 0.000966 0.008688 + 4 o 0.000000 0.165455 0.988071 -0.000000 -0.002711 0.005086 + + string: finished bead 23 energy= -113.782475 + + string: gmax,grms,xrms,xmax= 0.11045594751645327 2.7451843140602439E-002 3.5373611409221435E-003 3.0302078304264294E-002 +@zts 9 0.003537 0.030302 -113.8663312 -113.7026509 -113.7835161 -113.6998325 -113.7790616 43.9 + string: Path Energy # 9 + string: 1 -113.86633121957185 + string: 2 -113.86433366773385 + string: 3 -113.86082260834897 + string: 4 -113.85464109034842 + string: 5 -113.84631907281729 + string: 6 -113.83558351844002 + string: 7 -113.82090516139274 + string: 8 -113.80249552509113 + string: 9 -113.78131240461312 + string: 10 -113.75836475575647 + string: 11 -113.73550009920029 + string: 12 -113.71563459323974 + string: 13 -113.70265086585735 + string: 14 -113.69983248869708 + string: 15 -113.70673860323170 + string: 16 -113.71961963460377 + string: 17 -113.73410576454357 + string: 18 -113.74726754393831 + string: 19 -113.75813024951196 + string: 20 -113.76718405408727 + string: 21 -113.77431140700941 + string: 22 -113.77940145287489 + string: 23 -113.78247533735464 + string: 24 -113.78351608545202 + string: iteration # 10 + string: Damped Verlet step, stepsize= 0.20000000000000004 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 43.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864341250889 + One-electron energy = -217.593353016097 + Two-electron energy = 72.300339238873 + Nuclear repulsion energy = 31.428672526335 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.805317 -1.926560 0.000000 0.004275 0.012074 + 2 h 0.000000 -1.806557 -2.046105 0.000000 -0.015446 -0.002764 + 3 c 0.000000 -0.008515 -0.967952 -0.000000 0.004756 -0.040994 + 4 o -0.000000 0.000113 1.306446 -0.000000 0.006415 0.031684 + + string: finished bead 2 energy= -113.864341 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860827045126 + One-electron energy = -217.916671686364 + Two-electron energy = 72.466100787207 + Nuclear repulsion energy = 31.589743854031 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.863284 -1.829237 0.000000 0.011180 0.021896 + 2 h 0.000000 -1.881417 -2.018749 0.000000 -0.032540 -0.004280 + 3 c -0.000000 -0.008256 -0.968159 0.000000 0.010459 -0.023312 + 4 o -0.000000 0.012366 1.284497 -0.000000 0.010900 0.005696 + + string: finished bead 3 energy= -113.860827 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854635136739 + One-electron energy = -218.566040635918 + Two-electron energy = 72.786449940567 + Nuclear repulsion energy = 31.924955558612 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.915404 -1.738265 0.000000 0.017090 0.032272 + 2 h 0.000000 -1.944064 -1.975322 0.000000 -0.043102 -0.001443 + 3 c -0.000000 -0.008259 -0.968242 -0.000000 0.011001 0.007350 + 4 o -0.000000 0.026799 1.249499 -0.000000 0.015010 -0.038180 + + string: finished bead 4 energy= -113.854635 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.846271605221 + One-electron energy = -218.712347255829 + Two-electron energy = 72.877472884750 + Nuclear repulsion energy = 31.988602765858 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.973514 -1.588568 0.000000 0.019585 0.045899 + 2 h -0.000000 -1.973821 -1.926240 -0.000000 -0.047245 0.004093 + 3 c -0.000000 -0.008297 -0.968288 -0.000000 0.005972 -0.001055 + 4 o -0.000000 0.026918 1.248908 -0.000000 0.021687 -0.048937 + + string: finished bead 5 energy= -113.846272 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.835504896496 + One-electron energy = -218.498483865089 + Two-electron energy = 72.802220754492 + Nuclear repulsion energy = 31.860758214101 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.025021 -1.423874 0.000000 0.017257 0.061435 + 2 h -0.000000 -1.981669 -1.905546 -0.000000 -0.048682 0.009086 + 3 c 0.000000 -0.003001 -0.991233 0.000000 0.000852 -0.033732 + 4 o 0.000000 0.026764 1.248437 0.000000 0.030573 -0.036788 + + string: finished bead 6 energy= -113.835505 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.820742902924 + One-electron energy = -218.321228699800 + Two-electron energy = 72.742935316185 + Nuclear repulsion energy = 31.757550480691 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.062566 -1.236715 0.000000 0.010409 0.077815 + 2 h -0.000000 -1.982525 -1.903239 -0.000000 -0.050182 0.011822 + 3 c 0.000000 0.005697 -1.013830 -0.000000 -0.001633 -0.060388 + 4 o 0.000000 0.026629 1.247335 0.000000 0.041406 -0.029248 + + string: finished bead 7 energy= -113.820743 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 43.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.802330872791 + One-electron energy = -218.273295509266 + Two-electron energy = 72.741003189892 + Nuclear repulsion energy = 31.729961446583 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.079904 -1.036001 -0.000000 0.001796 0.093155 + 2 h -0.000000 -1.983768 -1.903164 0.000000 -0.050398 0.013170 + 3 c -0.000000 0.009047 -1.028672 -0.000000 -0.005016 -0.074741 + 4 o 0.000000 0.027149 1.247327 0.000000 0.053618 -0.031584 + + string: finished bead 8 energy= -113.802331 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.781096047422 + One-electron energy = -218.223036846348 + Two-electron energy = 72.731988468787 + Nuclear repulsion energy = 31.709952330139 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.079982 -0.835391 -0.000000 -0.006092 0.104975 + 2 h 0.000000 -1.986059 -1.904282 -0.000000 -0.048706 0.013652 + 3 c -0.000000 0.006263 -1.042618 0.000000 -0.010243 -0.082324 + 4 o 0.000000 0.028352 1.247960 -0.000000 0.065042 -0.036302 + + string: finished bead 9 energy= -113.781096 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 43.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758256261567 + One-electron energy = -218.121430748793 + Two-electron energy = 72.689623675052 + Nuclear repulsion energy = 31.673550812175 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.068011 -0.648215 -0.000000 -0.012186 0.110404 + 2 h 0.000000 -1.986202 -1.904299 0.000000 -0.044504 0.013426 + 3 c -0.000000 0.001595 -1.060646 0.000000 -0.015841 -0.084252 + 4 o 0.000000 0.040329 1.247304 -0.000000 0.072531 -0.039577 + + string: finished bead 10 energy= -113.758256 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 43.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735411510255 + One-electron energy = -217.943109695216 + Two-electron energy = 72.598686764256 + Nuclear repulsion energy = 31.609011420706 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.045373 -0.462263 -0.000000 -0.014166 0.104754 + 2 h 0.000000 -1.986227 -1.904479 -0.000000 -0.037619 0.012155 + 3 c -0.000000 -0.008303 -1.078961 0.000000 -0.019713 -0.078419 + 4 o 0.000000 0.050383 1.249920 0.000000 0.071499 -0.038489 + + string: finished bead 11 energy= -113.735412 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.715583581177 + One-electron energy = -217.719414309631 + Two-electron energy = 72.469887963140 + Nuclear repulsion energy = 31.533942765313 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.015492 -0.282582 0.000000 -0.010394 0.082365 + 2 h -0.000000 -1.986471 -1.904723 0.000000 -0.027546 0.009456 + 3 c -0.000000 -0.022779 -1.099033 -0.000000 -0.018598 -0.060427 + 4 o 0.000000 0.061554 1.252647 0.000000 0.056538 -0.031395 + + string: finished bead 12 energy= -113.715584 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702632084344 + One-electron energy = -217.485397520896 + Two-electron energy = 72.316950065036 + Nuclear repulsion energy = 31.465815371517 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.983121 -0.111249 0.000000 -0.001423 0.040607 + 2 h -0.000000 -1.986427 -1.904905 0.000000 -0.014504 0.005070 + 3 c -0.000000 -0.039349 -1.122095 0.000000 -0.009510 -0.029070 + 4 o 0.000000 0.077327 1.252579 -0.000000 0.025436 -0.016607 + + string: finished bead 13 energy= -113.702632 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 43.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699836246918 + One-electron energy = -217.307563296887 + Two-electron energy = 72.176421398076 + Nuclear repulsion energy = 31.431305651893 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.953567 0.041282 -0.000000 0.007390 -0.010808 + 2 h -0.000000 -1.986534 -1.904939 -0.000000 0.000325 0.000013 + 3 c -0.000000 -0.056184 -1.153146 0.000000 0.004712 0.007252 + 4 o 0.000000 0.103190 1.241983 -0.000000 -0.012427 0.003544 + + string: finished bead 14 energy= -113.699836 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.706768883801 + One-electron energy = -217.192625012944 + Two-electron energy = 72.066404838494 + Nuclear repulsion energy = 31.419451290649 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.934484 0.183056 0.000000 0.009298 -0.052198 + 2 h 0.000000 -1.986729 -1.904717 -0.000000 0.012490 -0.004746 + 3 c -0.000000 -0.066505 -1.187594 0.000000 0.017330 0.033800 + 4 o -0.000000 0.138712 1.224844 -0.000000 -0.039118 0.023145 + + string: finished bead 15 energy= -113.706769 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.719671862720 + One-electron energy = -217.182799372176 + Two-electron energy = 72.018505513152 + Nuclear repulsion energy = 31.444621996304 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.919489 0.328022 0.000000 0.001251 -0.072028 + 2 h 0.000000 -1.986897 -1.904555 -0.000000 0.021741 -0.007745 + 3 c -0.000000 -0.073789 -1.222145 0.000000 0.021312 0.045235 + 4 o 0.000000 0.169132 1.203542 -0.000000 -0.044304 0.034538 + + string: finished bead 16 energy= -113.719672 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734187680450 + One-electron energy = -217.217944730698 + Two-electron energy = 72.008677893225 + Nuclear repulsion energy = 31.475079157023 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.913793 0.484150 0.000000 -0.013433 -0.072141 + 2 h 0.000000 -1.987180 -1.904307 0.000000 0.026718 -0.009203 + 3 c 0.000000 -0.074576 -1.254714 -0.000000 0.017735 0.044788 + 4 o -0.000000 0.187639 1.180560 0.000000 -0.031019 0.036556 + + string: finished bead 17 energy= -113.734188 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 43.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747245238825 + One-electron energy = -217.258290243000 + Two-electron energy = 72.016622849136 + Nuclear repulsion energy = 31.494422155039 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.915133 0.643879 -0.000000 -0.025887 -0.063377 + 2 h -0.000000 -1.987447 -1.903421 0.000000 0.027166 -0.009248 + 3 c 0.000000 -0.066782 -1.285739 0.000000 0.012119 0.039582 + 4 o -0.000000 0.187969 1.154569 -0.000000 -0.013398 0.033043 + + string: finished bead 18 energy= -113.747245 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 43.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758019248063 + One-electron energy = -217.259858362423 + Two-electron energy = 72.016766461216 + Nuclear repulsion energy = 31.485072653144 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.925122 0.781606 0.000000 -0.028457 -0.054374 + 2 h 0.000000 -1.988052 -1.902083 -0.000000 0.024760 -0.008049 + 3 c -0.000000 -0.051367 -1.324214 0.000000 0.008180 0.033670 + 4 o -0.000000 0.181791 1.117361 0.000000 -0.004483 0.028753 + + string: finished bead 19 energy= -113.758019 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767080773045 + One-electron energy = -217.208865617317 + Two-electron energy = 71.996976773889 + Nuclear repulsion energy = 31.444808070383 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.934749 0.917745 0.000000 -0.024067 -0.045211 + 2 h 0.000000 -1.989074 -1.899657 -0.000000 0.020547 -0.006687 + 3 c -0.000000 -0.032602 -1.361260 0.000000 0.005575 0.028014 + 4 o -0.000000 0.173994 1.080108 0.000000 -0.002055 0.023884 + + string: finished bead 20 energy= -113.767081 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774239365033 + One-electron energy = -217.118667609487 + Two-electron energy = 71.960846382566 + Nuclear repulsion energy = 31.383581861887 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.938058 1.053125 -0.000000 -0.017267 -0.035152 + 2 h 0.000000 -1.991686 -1.893506 0.000000 0.015670 -0.005143 + 3 c -0.000000 -0.013673 -1.396832 -0.000000 0.003670 0.022207 + 4 o -0.000000 0.168030 1.044298 0.000000 -0.002073 0.018088 + + string: finished bead 21 energy= -113.774239 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 43.9s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779353726764 + One-electron energy = -216.998135445267 + Two-electron energy = 71.911565919895 + Nuclear repulsion energy = 31.307215798609 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.932392 1.185842 -0.000000 -0.010696 -0.024208 + 2 h 0.000000 -1.996075 -1.882454 0.000000 0.010957 -0.003260 + 3 c -0.000000 0.003521 -1.432153 -0.000000 0.001935 0.015850 + 4 o -0.000000 0.165052 1.009727 0.000000 -0.002196 0.011618 + + string: finished bead 22 energy= -113.779354 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 44.0s + + + Starting SCF solution at 44.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782462477023 + One-electron energy = -216.808640876989 + Two-electron energy = 71.831240144439 + Nuclear repulsion energy = 31.194938255527 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.918087 1.322026 -0.000000 -0.003631 -0.012281 + 2 h -0.000000 -2.001562 -1.868705 0.000000 0.005938 -0.001333 + 3 c -0.000000 0.020101 -1.465418 0.000000 0.000703 0.008487 + 4 o 0.000000 0.163956 0.979918 -0.000000 -0.003010 0.005127 + + string: finished bead 23 energy= -113.782462 + + string: gmax,grms,xrms,xmax= 0.11040368787341603 2.7462112576735417E-002 3.3797090999196388E-003 4.2908343793842812E-002 +@zts 10 0.003380 0.042908 -113.8663312 -113.7026321 -113.7835161 -113.6998362 -113.7790144 47.1 + string: Path Energy # 10 + string: 1 -113.86633121957185 + string: 2 -113.86434125088913 + string: 3 -113.86082704512643 + string: 4 -113.85463513673915 + string: 5 -113.84627160522119 + string: 6 -113.83550489649598 + string: 7 -113.82074290292421 + string: 8 -113.80233087279072 + string: 9 -113.78109604742204 + string: 10 -113.75825626156654 + string: 11 -113.73541151025472 + string: 12 -113.71558358117670 + string: 13 -113.70263208434362 + string: 14 -113.69983624691815 + string: 15 -113.70676888380103 + string: 16 -113.71967186272019 + string: 17 -113.73418768045003 + string: 18 -113.74724523882469 + string: 19 -113.75801924806285 + string: 20 -113.76708077304535 + string: 21 -113.77423936503332 + string: 22 -113.77935372676367 + string: 23 -113.78246247702309 + string: 24 -113.78351608545202 + string: iteration # 11 + string: Damped Verlet step, stepsize= 0.20000000000000004 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864368753685 + One-electron energy = -217.609657746719 + Two-electron energy = 72.308078271150 + Nuclear repulsion energy = 31.437210721884 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.805839 -1.925481 0.000000 0.004378 0.012088 + 2 h 0.000000 -1.805941 -2.045237 0.000000 -0.015272 -0.002644 + 3 c 0.000000 -0.008515 -0.967175 -0.000000 0.004436 -0.040352 + 4 o -0.000000 0.000212 1.306446 -0.000000 0.006459 0.030907 + + string: finished bead 2 energy= -113.864369 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860842012159 + One-electron energy = -217.941901449096 + Two-electron energy = 72.478141245886 + Nuclear repulsion energy = 31.602918191050 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.864051 -1.827082 0.000000 0.011264 0.021977 + 2 h 0.000000 -1.880318 -2.018040 0.000000 -0.032270 -0.004067 + 3 c -0.000000 -0.008455 -0.967387 0.000000 0.010066 -0.022391 + 4 o -0.000000 0.011359 1.284184 -0.000000 0.010940 0.004480 + + string: finished bead 3 energy= -113.860842 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854658672839 + One-electron energy = -218.566922253159 + Two-electron energy = 72.787215073541 + Nuclear repulsion energy = 31.925048506779 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.916441 -1.734804 0.000000 0.017090 0.032370 + 2 h 0.000000 -1.942072 -1.974216 0.000000 -0.042735 -0.001157 + 3 c -0.000000 -0.008285 -0.967474 -0.000000 0.010600 0.006685 + 4 o -0.000000 0.025042 1.250680 -0.000000 0.015044 -0.037898 + + string: finished bead 4 energy= -113.854659 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.846237003303 + One-electron energy = -218.696272865605 + Two-electron energy = 72.870283766133 + Nuclear repulsion energy = 31.979752096169 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974862 -1.584520 0.000000 0.019540 0.046092 + 2 h -0.000000 -1.971779 -1.927787 -0.000000 -0.047026 0.004168 + 3 c -0.000000 -0.008242 -0.968683 -0.000000 0.005597 -0.002486 + 4 o -0.000000 0.025160 1.249694 -0.000000 0.021889 -0.047775 + + string: finished bead 5 energy= -113.846237 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.835414066000 + One-electron energy = -218.485404460539 + Two-electron energy = 72.796405077082 + Nuclear repulsion energy = 31.853585317458 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.024119 -1.420599 0.000000 0.017155 0.061644 + 2 h -0.000000 -1.981506 -1.905526 -0.000000 -0.048407 0.009184 + 3 c 0.000000 -0.004381 -0.991243 0.000000 0.000488 -0.034986 + 4 o 0.000000 0.025199 1.249507 0.000000 0.030764 -0.035842 + + string: finished bead 6 energy= -113.835414 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.820541993918 + One-electron energy = -218.302631193630 + Two-electron energy = 72.734340905589 + Nuclear repulsion energy = 31.747748294123 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.061505 -1.231912 0.000000 0.009728 0.078057 + 2 h -0.000000 -1.982939 -1.904415 -0.000000 -0.050533 0.011576 + 3 c 0.000000 0.005899 -1.013031 -0.000000 -0.000735 -0.061424 + 4 o 0.000000 0.025069 1.249292 0.000000 0.041540 -0.028208 + + string: finished bead 7 energy= -113.820542 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.802076283408 + One-electron energy = -218.252090287369 + Two-electron energy = 72.731090313869 + Nuclear repulsion energy = 31.718923690092 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.077925 -1.031290 -0.000000 0.001138 0.093319 + 2 h -0.000000 -1.984922 -1.904536 0.000000 -0.050755 0.012876 + 3 c -0.000000 0.008528 -1.027903 -0.000000 -0.004153 -0.075691 + 4 o 0.000000 0.025213 1.249355 0.000000 0.053770 -0.030503 + + string: finished bead 8 energy= -113.802076 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.780821605189 + One-electron energy = -218.191816717978 + Two-electron energy = 72.717362032713 + Nuclear repulsion energy = 31.693633080076 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080525 -0.829112 -0.000000 -0.006211 0.104966 + 2 h 0.000000 -1.985094 -1.904673 -0.000000 -0.048887 0.013446 + 3 c -0.000000 0.007067 -1.041023 0.000000 -0.010012 -0.083555 + 4 o 0.000000 0.027234 1.251209 -0.000000 0.065110 -0.034856 + + string: finished bead 9 energy= -113.780822 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.757991384806 + One-electron energy = -218.098085074018 + Two-electron energy = 72.678528314246 + Nuclear repulsion energy = 31.661565374965 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.068388 -0.643761 -0.000000 -0.012237 0.110334 + 2 h 0.000000 -1.985230 -1.904695 0.000000 -0.044572 0.013233 + 3 c -0.000000 0.002303 -1.059612 0.000000 -0.015772 -0.084995 + 4 o 0.000000 0.040538 1.249612 -0.000000 0.072581 -0.038571 + + string: finished bead 10 energy= -113.757991 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735187870755 + One-electron energy = -217.919671699915 + Two-electron energy = 72.587386224622 + Nuclear repulsion energy = 31.597097604538 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.045429 -0.458236 -0.000000 -0.014136 0.104535 + 2 h 0.000000 -1.985253 -1.904876 -0.000000 -0.037600 0.011961 + 3 c -0.000000 -0.007868 -1.077969 0.000000 -0.019703 -0.079025 + 4 o 0.000000 0.050643 1.252225 0.000000 0.071438 -0.037471 + + string: finished bead 11 energy= -113.735188 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.715402692940 + One-electron energy = -217.697584409604 + Two-electron energy = 72.459185471399 + Nuclear repulsion energy = 31.522996245265 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.015892 -0.278888 0.000000 -0.010276 0.081941 + 2 h -0.000000 -1.985296 -1.905119 0.000000 -0.027511 0.009269 + 3 c -0.000000 -0.022002 -1.098309 -0.000000 -0.018505 -0.060769 + 4 o 0.000000 0.062197 1.254598 0.000000 0.056292 -0.030441 + + string: finished bead 12 energy= -113.715403 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702555333677 + One-electron energy = -217.468686303340 + Two-electron energy = 72.308486485080 + Nuclear repulsion energy = 31.457644484583 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.983667 -0.108504 0.000000 -0.001300 0.040065 + 2 h -0.000000 -1.985257 -1.905297 0.000000 -0.014428 0.004883 + 3 c -0.000000 -0.038544 -1.121606 0.000000 -0.009389 -0.029115 + 4 o 0.000000 0.078547 1.254021 -0.000000 0.025118 -0.015832 + + string: finished bead 13 energy= -113.702555 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699858196401 + One-electron energy = -217.317530055766 + Two-electron energy = 72.180622402339 + Nuclear repulsion energy = 31.437049457026 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.953842 0.041336 -0.000000 0.007364 -0.011169 + 2 h -0.000000 -1.985363 -1.905330 -0.000000 0.000739 0.000032 + 3 c -0.000000 -0.056027 -1.153836 0.000000 0.004514 0.007772 + 4 o 0.000000 0.104468 1.240960 -0.000000 -0.012617 0.003364 + + string: finished bead 14 energy= -113.699858 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.706835975023 + One-electron energy = -217.199534607369 + Two-electron energy = 72.069224278806 + Nuclear repulsion energy = 31.423474353540 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.933861 0.184200 0.000000 0.009124 -0.052398 + 2 h 0.000000 -1.985646 -1.905288 -0.000000 0.012678 -0.004675 + 3 c -0.000000 -0.065942 -1.188244 -0.000000 0.017382 0.034017 + 4 o -0.000000 0.138471 1.224195 -0.000000 -0.039184 0.023055 + + string: finished bead 15 energy= -113.706836 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.719768310434 + One-electron energy = -217.194444136302 + Two-electron energy = 72.023384585156 + Nuclear repulsion energy = 31.451291240713 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.917902 0.329495 0.000000 0.000682 -0.072066 + 2 h 0.000000 -1.985852 -1.905121 -0.000000 0.021978 -0.007665 + 3 c -0.000000 -0.073448 -1.222627 0.000000 0.021286 0.045421 + 4 o 0.000000 0.168764 1.203029 -0.000000 -0.043946 0.034311 + + string: finished bead 16 energy= -113.719768 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734322718621 + One-electron energy = -217.220795291977 + Two-electron energy = 72.010097029709 + Nuclear repulsion energy = 31.476375543647 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.913469 0.487128 0.000000 -0.013274 -0.072107 + 2 h 0.000000 -1.986002 -1.905040 0.000000 0.027081 -0.009115 + 3 c 0.000000 -0.074589 -1.254732 -0.000000 0.017264 0.044729 + 4 o -0.000000 0.186481 1.180617 0.000000 -0.031071 0.036493 + + string: finished bead 17 energy= -113.734323 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747314522344 + One-electron energy = -217.259219096951 + Two-electron energy = 72.017137274048 + Nuclear repulsion energy = 31.494767300559 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.915138 0.645601 -0.000000 -0.025866 -0.063330 + 2 h -0.000000 -1.986206 -1.903422 0.000000 0.027449 -0.009134 + 3 c 0.000000 -0.066283 -1.285885 0.000000 0.011789 0.039394 + 4 o -0.000000 0.187677 1.154627 -0.000000 -0.013373 0.033070 + + string: finished bead 18 energy= -113.747315 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.757974213686 + One-electron energy = -217.266385262606 + Two-electron energy = 72.019985826919 + Nuclear repulsion energy = 31.488425222001 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.926082 0.776587 0.000000 -0.028713 -0.054385 + 2 h 0.000000 -1.986674 -1.902118 -0.000000 0.025590 -0.007687 + 3 c -0.000000 -0.051239 -1.327998 0.000000 0.007531 0.033199 + 4 o -0.000000 0.183341 1.113786 0.000000 -0.004409 0.028873 + + string: finished bead 19 energy= -113.757974 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.766967630823 + One-electron energy = -217.216852388549 + Two-electron energy = 72.000753293431 + Nuclear repulsion energy = 31.449131464295 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.935312 0.908339 0.000000 -0.024742 -0.045355 + 2 h 0.000000 -1.987293 -1.900935 -0.000000 0.021568 -0.006141 + 3 c -0.000000 -0.032270 -1.368187 0.000000 0.004969 0.027275 + 4 o -0.000000 0.175681 1.073800 0.000000 -0.001794 0.024222 + + string: finished bead 20 energy= -113.766968 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774142361972 + One-electron energy = -217.127534111967 + Two-electron energy = 71.965101439229 + Nuclear repulsion energy = 31.388290310766 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.938927 1.040784 -0.000000 -0.017815 -0.035391 + 2 h 0.000000 -1.988108 -1.898899 0.000000 0.016796 -0.004531 + 3 c -0.000000 -0.012131 -1.407376 -0.000000 0.003013 0.021438 + 4 o -0.000000 0.169620 1.034507 0.000000 -0.001994 0.018484 + + string: finished bead 21 energy= -113.774142 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779283727571 + One-electron energy = -217.008294905569 + Two-electron energy = 71.916561270329 + Nuclear repulsion energy = 31.312449907669 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.933840 1.170766 -0.000000 -0.010824 -0.024487 + 2 h 0.000000 -1.990654 -1.892217 0.000000 0.012107 -0.002614 + 3 c -0.000000 0.006480 -1.446142 -0.000000 0.001314 0.015201 + 4 o -0.000000 0.166503 0.996393 0.000000 -0.002597 0.011901 + + string: finished bead 22 energy= -113.779284 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 47.2s + + + Starting SCF solution at 47.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782432974328 + One-electron energy = -216.818615033792 + Two-electron energy = 71.836181468841 + Nuclear repulsion energy = 31.200000590623 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.919877 1.308346 -0.000000 -0.003433 -0.012460 + 2 h -0.000000 -1.996605 -1.878630 0.000000 0.006799 -0.000824 + 3 c -0.000000 0.023071 -1.478376 0.000000 0.000293 0.008134 + 4 o 0.000000 0.165240 0.967233 -0.000000 -0.003659 0.005150 + + string: finished bead 23 energy= -113.782433 + + string: gmax,grms,xrms,xmax= 0.11033385313929833 2.7461729159874410E-002 3.4132307137015034E-003 5.4023727667065834E-002 + string: switching to fixed point, stepsize= 0.20000000000000004 +@zts 11 0.003413 0.054024 -113.8663312 -113.7025553 -113.7835161 -113.6998582 -113.7789519 50.4 + string: Path Energy # 11 + string: 1 -113.86633121957185 + string: 2 -113.86436875368460 + string: 3 -113.86084201215935 + string: 4 -113.85465867283881 + string: 5 -113.84623700330314 + string: 6 -113.83541406599963 + string: 7 -113.82054199391770 + string: 8 -113.80207628340824 + string: 9 -113.78082160518942 + string: 10 -113.75799138480636 + string: 11 -113.73518787075460 + string: 12 -113.71540269293973 + string: 13 -113.70255533367684 + string: 14 -113.69985819640090 + string: 15 -113.70683597502305 + string: 16 -113.71976831043362 + string: 17 -113.73432271862127 + string: 18 -113.74731452234431 + string: 19 -113.75797421368610 + string: 20 -113.76696763082251 + string: 21 -113.77414236197168 + string: 22 -113.77928372757114 + string: 23 -113.78243297432812 + string: 24 -113.78351608545202 + string: iteration # 12 + string: Fixed Point step + string: = 9.0497588214035630E-003 + string: = 9.0497588214035630E-003 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864696017664 + One-electron energy = -217.872759177101 + Two-electron energy = 72.431570125154 + Nuclear repulsion energy = 31.576493034282 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.819174 -1.907564 0.000000 0.005759 0.011922 + 2 h 0.000000 -1.798321 -2.040244 0.000000 -0.015989 -0.002907 + 3 c -0.000000 -0.002485 -0.951893 -0.000000 0.003552 -0.025153 + 4 o -0.000000 0.000205 1.306461 -0.000000 0.006679 0.016138 + + string: finished bead 2 energy= -113.864696 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860712617286 + One-electron energy = -218.093375277314 + Two-electron energy = 72.550240919546 + Nuclear repulsion energy = 31.682421740482 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.880970 -1.798368 0.000000 0.012533 0.022321 + 2 h 0.000000 -1.867786 -2.009865 0.000000 -0.031764 -0.003424 + 3 c -0.000000 -0.002278 -0.951986 -0.000000 0.007916 -0.014904 + 4 o -0.000000 0.007206 1.291850 -0.000000 0.011316 -0.003994 + + string: finished bead 3 energy= -113.860713 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854351880142 + One-electron energy = -218.438288845606 + Two-electron energy = 72.730120748376 + Nuclear repulsion energy = 31.853816217088 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.937303 -1.683420 0.000000 0.017472 0.033700 + 2 h -0.000000 -1.922793 -1.964079 0.000000 -0.041409 0.000019 + 3 c -0.000000 -0.002019 -0.952173 -0.000000 0.007882 -0.004655 + 4 o -0.000000 0.012919 1.275143 -0.000000 0.016055 -0.029063 + + string: finished bead 4 energy= -113.854352 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.845729841526 + One-electron energy = -218.522732824258 + Two-electron energy = 72.792341568859 + Nuclear repulsion energy = 31.884661413873 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.992416 -1.530681 0.000000 0.018900 0.047746 + 2 h -0.000000 -1.950974 -1.920755 -0.000000 -0.045630 0.005126 + 3 c 0.000000 -0.001186 -0.955481 -0.000000 0.003637 -0.016962 + 4 o -0.000000 0.013026 1.274944 0.000000 0.023093 -0.035911 + + string: finished bead 5 energy= -113.845730 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.834282600724 + One-electron energy = -218.458493918132 + Two-electron energy = 72.786371218769 + Nuclear repulsion energy = 31.837840098639 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.038109 -1.359274 -0.000000 0.015440 0.063640 + 2 h -0.000000 -1.961424 -1.899254 -0.000000 -0.047756 0.009357 + 3 c 0.000000 0.003990 -0.970217 0.000000 0.000058 -0.039728 + 4 o 0.000000 0.012879 1.274378 0.000000 0.032258 -0.033270 + + string: finished bead 6 energy= -113.834283 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.819113909369 + One-electron energy = -218.400170898243 + Two-electron energy = 72.782056668369 + Nuclear repulsion energy = 31.799000320504 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.069298 -1.168140 0.000000 0.007874 0.080084 + 2 h -0.000000 -1.966247 -1.894238 -0.000000 -0.049837 0.011458 + 3 c 0.000000 0.011111 -0.984985 -0.000000 -0.001522 -0.058603 + 4 o 0.000000 0.012960 1.274121 0.000000 0.043485 -0.032940 + + string: finished bead 7 energy= -113.819114 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.800486221684 + One-electron energy = -218.372073980528 + Two-electron energy = 72.788753453595 + Nuclear repulsion energy = 31.782834305248 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.084045 -0.967119 -0.000000 -0.000722 0.095017 + 2 h -0.000000 -1.967284 -1.894960 0.000000 -0.050042 0.012596 + 3 c -0.000000 0.014393 -0.998364 -0.000000 -0.005075 -0.071053 + 4 o 0.000000 0.013101 1.274087 0.000000 0.055839 -0.036560 + + string: finished bead 8 energy= -113.800486 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779300459342 + One-electron energy = -218.302627160667 + Two-electron energy = 72.769866640186 + Nuclear repulsion energy = 31.753460061140 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.082406 -0.771133 -0.000000 -0.008408 0.106115 + 2 h 0.000000 -1.968787 -1.895605 -0.000000 -0.048164 0.013073 + 3 c -0.000000 0.012528 -1.013111 0.000000 -0.010351 -0.079000 + 4 o 0.000000 0.016553 1.274774 -0.000000 0.066923 -0.040188 + + string: finished bead 9 energy= -113.779300 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.756557104058 + One-electron energy = -218.172910740018 + Two-electron energy = 72.713341331363 + Nuclear repulsion energy = 31.703012304597 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.068844 -0.588997 -0.000000 -0.014157 0.110650 + 2 h -0.000000 -1.969287 -1.895597 0.000000 -0.043860 0.012838 + 3 c -0.000000 0.008350 -1.032980 0.000000 -0.015738 -0.081571 + 4 o 0.000000 0.030412 1.273723 -0.000000 0.073755 -0.041917 + + string: finished bead 10 energy= -113.756557 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.733913848163 + One-electron energy = -217.968977051788 + Two-electron energy = 72.609280987641 + Nuclear repulsion energy = 31.625782215984 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.047068 -0.411551 -0.000000 -0.015418 0.103873 + 2 h 0.000000 -1.969338 -1.895737 -0.000000 -0.036803 0.011605 + 3 c -0.000000 0.000070 -1.055255 0.000000 -0.019466 -0.076018 + 4 o 0.000000 0.045888 1.273691 -0.000000 0.071687 -0.039460 + + string: finished bead 11 energy= -113.733914 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.714483310200 + One-electron energy = -217.726209363548 + Two-electron energy = 72.470315162565 + Nuclear repulsion energy = 31.541410890783 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.019748 -0.241280 0.000000 -0.010793 0.080163 + 2 h -0.000000 -1.969546 -1.895830 0.000000 -0.026583 0.008929 + 3 c -0.000000 -0.012285 -1.079848 -0.000000 -0.018050 -0.057838 + 4 o 0.000000 0.063758 1.272805 0.000000 0.055426 -0.031254 + + string: finished bead 12 energy= -113.714483 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702194754232 + One-electron energy = -217.484751213618 + Two-electron energy = 72.313064163183 + Nuclear repulsion energy = 31.469492296202 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.991431 -0.083239 0.000000 -0.001324 0.037673 + 2 h -0.000000 -1.969955 -1.895685 0.000000 -0.013402 0.004640 + 3 c -0.000000 -0.026972 -1.108668 0.000000 -0.008852 -0.026515 + 4 o 0.000000 0.087977 1.267189 -0.000000 0.023577 -0.015798 + + string: finished bead 13 energy= -113.702195 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699974571282 + One-electron energy = -217.309758063379 + Two-electron energy = 72.174350826509 + Nuclear repulsion energy = 31.435432665589 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.965845 0.057703 -0.000000 0.007271 -0.013132 + 2 h -0.000000 -1.970361 -1.895547 0.000000 0.001450 -0.000208 + 3 c -0.000000 -0.042449 -1.144438 0.000000 0.005012 0.008894 + 4 o 0.000000 0.120038 1.251527 -0.000000 -0.013733 0.004446 + + string: finished bead 14 energy= -113.699975 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707162618715 + One-electron energy = -217.192361750220 + Two-electron energy = 72.064214550267 + Nuclear repulsion energy = 31.420984581239 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.948551 0.195691 0.000000 0.008816 -0.053377 + 2 h -0.000000 -1.970699 -1.895354 -0.000000 0.013368 -0.004803 + 3 c -0.000000 -0.051950 -1.180393 0.000000 0.017241 0.034225 + 4 o -0.000000 0.156607 1.232895 -0.000000 -0.039425 0.023954 + + string: finished bead 15 energy= -113.707163 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720081427040 + One-electron energy = -217.178525220654 + Two-electron energy = 72.015384692877 + Nuclear repulsion energy = 31.443059100736 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.935560 0.338226 0.000000 0.000542 -0.072268 + 2 h 0.000000 -1.971015 -1.895007 -0.000000 0.022375 -0.007744 + 3 c -0.000000 -0.058578 -1.215571 0.000000 0.020881 0.044878 + 4 o 0.000000 0.188142 1.210897 -0.000000 -0.043799 0.035134 + + string: finished bead 16 energy= -113.720081 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734573945095 + One-electron energy = -217.198506173786 + Two-electron energy = 71.999694800117 + Nuclear repulsion energy = 31.464237428573 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.930806 0.497875 0.000000 -0.013014 -0.072053 + 2 h 0.000000 -1.971322 -1.894608 0.000000 0.027177 -0.009152 + 3 c 0.000000 -0.059536 -1.246321 -0.000000 0.016948 0.043959 + 4 o -0.000000 0.203529 1.190054 0.000000 -0.031111 0.037246 + + string: finished bead 17 energy= -113.734574 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747535841428 + One-electron energy = -217.221729097377 + Two-electron energy = 72.000358239990 + Nuclear repulsion energy = 31.473835015959 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.933934 0.660812 -0.000000 -0.024172 -0.063412 + 2 h -0.000000 -1.971938 -1.888502 0.000000 0.027398 -0.009180 + 3 c 0.000000 -0.051427 -1.272539 0.000000 0.011499 0.038477 + 4 o -0.000000 0.203652 1.169215 -0.000000 -0.014725 0.034115 + + string: finished bead 18 energy= -113.747536 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758210604732 + One-electron energy = -217.224186061251 + Two-electron energy = 72.001081054895 + Nuclear repulsion energy = 31.464894401625 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.944445 0.798088 0.000000 -0.026482 -0.054398 + 2 h 0.000000 -1.973199 -1.882873 -0.000000 0.025292 -0.007846 + 3 c -0.000000 -0.036902 -1.308959 0.000000 0.007440 0.032442 + 4 o -0.000000 0.198173 1.134012 -0.000000 -0.006250 0.029801 + + string: finished bead 19 energy= -113.758211 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767133479810 + One-electron energy = -217.180617934980 + Two-electron energy = 71.984569456363 + Nuclear repulsion energy = 31.428914998807 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.953078 0.930627 0.000000 -0.022577 -0.045264 + 2 h 0.000000 -1.974740 -1.879216 -0.000000 0.021301 -0.006274 + 3 c -0.000000 -0.018795 -1.347188 0.000000 0.004974 0.026706 + 4 o -0.000000 0.190192 1.095661 0.000000 -0.003698 0.024833 + + string: finished bead 20 energy= -113.767133 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774237719670 + One-electron energy = -217.097538120333 + Two-electron energy = 71.951624172286 + Nuclear repulsion energy = 31.371676228377 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.955213 1.063900 -0.000000 -0.016133 -0.035213 + 2 h 0.000000 -1.976299 -1.875763 0.000000 0.016537 -0.004638 + 3 c -0.000000 0.000584 -1.385029 -0.000000 0.003111 0.020973 + 4 o -0.000000 0.183339 1.057597 0.000000 -0.003515 0.018878 + + string: finished bead 21 energy= -113.774238 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779332050780 + One-electron energy = -216.983639723028 + Two-electron energy = 71.905339556347 + Nuclear repulsion energy = 31.298968115901 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.948257 1.193438 -0.000000 -0.009722 -0.024293 + 2 h 0.000000 -1.977531 -1.872456 0.000000 0.011810 -0.002712 + 3 c -0.000000 0.020235 -1.425482 0.000000 0.001488 0.014808 + 4 o -0.000000 0.179306 1.017863 0.000000 -0.003576 0.012197 + + string: finished bead 22 energy= -113.779332 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 50.5s + + + Starting SCF solution at 50.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782445637588 + One-electron energy = -216.804902251804 + Two-electron energy = 71.829760703259 + Nuclear repulsion energy = 31.192695910957 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.934058 1.324636 -0.000000 -0.003295 -0.012389 + 2 h -0.000000 -1.979140 -1.868504 0.000000 0.006578 -0.000903 + 3 c -0.000000 0.040596 -1.465408 0.000000 0.000408 0.007839 + 4 o 0.000000 0.179710 0.980970 -0.000000 -0.003691 0.005453 + + string: finished bead 23 energy= -113.782446 + + string: sum0,sum0_old= 0.21313595925128875 0.21699466808237355 1 T 0.20000000000000004 1 + string: gmax,grms,xrms,xmax= 0.11064984721526994 2.7203959529211456E-002 2.4030992281890581E-002 0.14218591531339519 + string: switching to damped Verlet, stepsize= 0.20000000000000004 +@zts 12 0.024031 0.142186 -113.8663312 -113.7021948 -113.7835161 -113.6999746 -113.7785982 53.8 + string: Path Energy # 12 + string: 1 -113.86633121957185 + string: 2 -113.86469601766407 + string: 3 -113.86071261728577 + string: 4 -113.85435188014193 + string: 5 -113.84572984152615 + string: 6 -113.83428260072392 + string: 7 -113.81911390936912 + string: 8 -113.80048622168414 + string: 9 -113.77930045934164 + string: 10 -113.75655710405765 + string: 11 -113.73391384816313 + string: 12 -113.71448331019990 + string: 13 -113.70219475423222 + string: 14 -113.69997457128170 + string: 15 -113.70716261871479 + string: 16 -113.72008142703996 + string: 17 -113.73457394509526 + string: 18 -113.74753584142771 + string: 19 -113.75821060473156 + string: 20 -113.76713347980971 + string: 21 -113.77423771966980 + string: 22 -113.77933205077990 + string: 23 -113.78244563758798 + string: 24 -113.78351608545202 + string: iteration # 13 + string: Damped Verlet step, stepsize= 0.20000000000000004 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.8s + + + Starting SCF solution at 53.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864674877072 + One-electron energy = -217.874722925674 + Two-electron energy = 72.432620422502 + Nuclear repulsion energy = 31.577427626101 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.819697 -1.906637 0.000000 0.005813 0.012012 + 2 h 0.000000 -1.798903 -2.039994 0.000000 -0.016131 -0.002915 + 3 c -0.000000 -0.002483 -0.951894 -0.000000 0.003601 -0.025070 + 4 o -0.000000 0.000257 1.306338 -0.000000 0.006716 0.015973 + + string: finished bead 2 energy= -113.864675 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860667478702 + One-electron energy = -218.096604425217 + Two-electron energy = 72.551920263401 + Nuclear repulsion energy = 31.684016683114 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.881788 -1.796598 0.000000 0.012566 0.022431 + 2 h 0.000000 -1.867887 -2.010182 0.000000 -0.031854 -0.003405 + 3 c -0.000000 -0.002294 -0.951989 -0.000000 0.007929 -0.014817 + 4 o -0.000000 0.006363 1.291702 -0.000000 0.011359 -0.004208 + + string: finished bead 3 energy= -113.860667 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854284648313 + One-electron energy = -218.439254008207 + Two-electron energy = 72.730779210597 + Nuclear repulsion energy = 31.854190149297 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.938331 -1.680510 0.000000 0.017451 0.033849 + 2 h -0.000000 -1.922310 -1.965176 0.000000 -0.041450 0.000035 + 3 c -0.000000 -0.002058 -0.952205 -0.000000 0.007858 -0.004774 + 4 o -0.000000 0.011142 1.275150 -0.000000 0.016141 -0.029110 + + string: finished bead 4 energy= -113.854285 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.8s + + + Starting SCF solution at 53.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.845648535670 + One-electron energy = -218.522404457208 + Two-electron energy = 72.792385616448 + Nuclear repulsion energy = 31.884370305089 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.991331 -1.528889 0.000000 0.018852 0.047889 + 2 h -0.000000 -1.952442 -1.920960 -0.000000 -0.045650 0.005154 + 3 c 0.000000 -0.002714 -0.955603 -0.000000 0.003625 -0.017165 + 4 o -0.000000 0.011017 1.274942 0.000000 0.023174 -0.035878 + + string: finished bead 5 energy= -113.845649 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.8s + + + Starting SCF solution at 53.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.834165799372 + One-electron energy = -218.458235393374 + Two-electron energy = 72.786457001114 + Nuclear repulsion energy = 31.837612592889 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.036423 -1.357233 -0.000000 0.015360 0.063796 + 2 h -0.000000 -1.963419 -1.898820 -0.000000 -0.047777 0.009378 + 3 c 0.000000 0.002097 -0.969953 0.000000 0.000062 -0.039913 + 4 o 0.000000 0.010925 1.274766 0.000000 0.032354 -0.033261 + + string: finished bead 6 energy= -113.834166 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.818944442098 + One-electron energy = -218.400188783792 + Two-electron energy = 72.782279316692 + Nuclear repulsion energy = 31.798965025002 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.067492 -1.165752 0.000000 0.007768 0.080251 + 2 h -0.000000 -1.968209 -1.893854 -0.000000 -0.049843 0.011473 + 3 c 0.000000 0.009191 -0.984727 -0.000000 -0.001536 -0.058756 + 4 o 0.000000 0.011009 1.274511 0.000000 0.043611 -0.032968 + + string: finished bead 7 energy= -113.818944 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.800208984678 + One-electron energy = -218.371494578919 + Two-electron energy = 72.788715680203 + Nuclear repulsion energy = 31.782569914038 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.082075 -0.963997 -0.000000 -0.000861 0.095206 + 2 h -0.000000 -1.969251 -1.894573 0.000000 -0.050023 0.012608 + 3 c -0.000000 0.012419 -0.998173 -0.000000 -0.005127 -0.071210 + 4 o 0.000000 0.011202 1.274492 0.000000 0.056011 -0.036604 + + string: finished bead 8 energy= -113.800209 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.778827768983 + One-electron energy = -218.300349787258 + Two-electron energy = 72.768991816556 + Nuclear repulsion energy = 31.752530201719 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080553 -0.766450 -0.000000 -0.008584 0.106296 + 2 h 0.000000 -1.970359 -1.894824 -0.000000 -0.048084 0.013077 + 3 c -0.000000 0.010876 -1.012755 0.000000 -0.010461 -0.079147 + 4 o 0.000000 0.015288 1.275532 -0.000000 0.067130 -0.040227 + + string: finished bead 9 energy= -113.778828 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.756038755199 + One-electron energy = -218.168759281028 + Two-electron energy = 72.711348778229 + Nuclear repulsion energy = 31.701371747600 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.066791 -0.584223 -0.000000 -0.014252 0.110642 + 2 h -0.000000 -1.970850 -1.894819 0.000000 -0.043720 0.012825 + 3 c -0.000000 0.006601 -1.032700 0.000000 -0.015856 -0.081577 + 4 o 0.000000 0.029198 1.274503 -0.000000 0.073828 -0.041890 + + string: finished bead 10 energy= -113.756039 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.733485878959 + One-electron energy = -217.964439346804 + Two-electron energy = 72.606824414541 + Nuclear repulsion energy = 31.624129053304 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.044962 -0.407382 -0.000000 -0.015390 0.103585 + 2 h 0.000000 -1.970903 -1.894958 -0.000000 -0.036620 0.011569 + 3 c -0.000000 -0.001738 -1.054963 0.000000 -0.019512 -0.075799 + 4 o 0.000000 0.044681 1.274455 0.000000 0.071522 -0.039355 + + string: finished bead 11 energy= -113.733486 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.714194571278 + One-electron energy = -217.722068435860 + Two-electron energy = 72.467759754574 + Nuclear repulsion energy = 31.540114110008 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.017693 -0.237715 0.000000 -0.010659 0.079570 + 2 h -0.000000 -1.971108 -1.895050 0.000000 -0.026365 0.008869 + 3 c -0.000000 -0.014099 -1.079579 -0.000000 -0.017970 -0.057385 + 4 o 0.000000 0.062630 1.273484 0.000000 0.054994 -0.031054 + + string: finished bead 12 energy= -113.714195 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702078176883 + One-electron energy = -217.481925203281 + Two-electron energy = 72.310952831387 + Nuclear repulsion energy = 31.468894195011 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.989664 -0.080423 0.000000 -0.001160 0.036889 + 2 h -0.000000 -1.971322 -1.895100 -0.000000 -0.013166 0.004568 + 3 c -0.000000 -0.028578 -1.108652 0.000000 -0.008660 -0.025934 + 4 o 0.000000 0.087124 1.267523 -0.000000 0.022986 -0.015524 + + string: finished bead 13 energy= -113.702078 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700013804207 + One-electron energy = -217.307892939880 + Two-electron energy = 72.172701706821 + Nuclear repulsion energy = 31.435177428852 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.964443 0.059926 -0.000000 0.007351 -0.013770 + 2 h -0.000000 -1.971538 -1.895154 0.000000 0.001620 -0.000275 + 3 c -0.000000 -0.043747 -1.144524 0.000000 0.005215 0.009333 + 4 o 0.000000 0.119352 1.251671 -0.000000 -0.014186 0.004712 + + string: finished bead 14 energy= -113.700014 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.8s + + + Starting SCF solution at 53.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707301995134 + One-electron energy = -217.191866425420 + Two-electron energy = 72.063348171351 + Nuclear repulsion energy = 31.421216258935 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.947212 0.197912 0.000000 0.008786 -0.053761 + 2 h -0.000000 -1.971875 -1.894959 -0.000000 0.013497 -0.004849 + 3 c -0.000000 -0.053207 -1.180454 0.000000 0.017354 0.034471 + 4 o -0.000000 0.155840 1.233004 -0.000000 -0.039637 0.024139 + + string: finished bead 15 energy= -113.707302 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.8s + + + Starting SCF solution at 53.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720250403897 + One-electron energy = -217.178686551598 + Two-electron energy = 72.015094625756 + Nuclear repulsion energy = 31.443341521945 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.934528 0.340104 0.000000 0.000443 -0.072363 + 2 h 0.000000 -1.971996 -1.895002 -0.000000 0.022440 -0.007766 + 3 c -0.000000 -0.059566 -1.215933 0.000000 0.020886 0.044936 + 4 o 0.000000 0.187347 1.210652 -0.000000 -0.043769 0.035193 + + string: finished bead 16 energy= -113.720250 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734778173535 + One-electron energy = -217.199135286990 + Two-electron energy = 71.999773636753 + Nuclear repulsion energy = 31.464583476702 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.929858 0.500320 0.000000 -0.013161 -0.071971 + 2 h 0.000000 -1.972312 -1.894533 0.000000 0.027187 -0.009155 + 3 c 0.000000 -0.060399 -1.246720 -0.000000 0.016900 0.043919 + 4 o -0.000000 0.202533 1.189737 0.000000 -0.030925 0.037208 + + string: finished bead 17 energy= -113.734778 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747725108425 + One-electron energy = -217.222275337111 + Two-electron energy = 72.000562330140 + Nuclear repulsion energy = 31.473987898546 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.931440 0.663027 -0.000000 -0.024194 -0.063292 + 2 h -0.000000 -1.972635 -1.891525 0.000000 0.027375 -0.009137 + 3 c 0.000000 -0.052342 -1.274760 0.000000 0.011415 0.038402 + 4 o -0.000000 0.200497 1.167212 -0.000000 -0.014596 0.034028 + + string: finished bead 18 energy= -113.747725 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.8s + + + Starting SCF solution at 53.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758343093349 + One-electron energy = -217.224078678389 + Two-electron energy = 72.001055075780 + Nuclear repulsion energy = 31.464680509260 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.941601 0.799063 0.000000 -0.026432 -0.054298 + 2 h 0.000000 -1.974086 -1.886719 -0.000000 0.025246 -0.007805 + 3 c -0.000000 -0.037968 -1.311865 0.000000 0.007385 0.032375 + 4 o -0.000000 0.194842 1.131287 -0.000000 -0.006199 0.029728 + + string: finished bead 19 energy= -113.758343 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.8s + + + Starting SCF solution at 53.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767220307538 + One-electron energy = -217.180120254459 + Two-electron energy = 71.984381073500 + Nuclear repulsion energy = 31.428518873421 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.950619 0.930085 0.000000 -0.022513 -0.045177 + 2 h 0.000000 -1.975042 -1.884241 -0.000000 0.021255 -0.006241 + 3 c -0.000000 -0.019285 -1.351135 0.000000 0.004933 0.026648 + 4 o -0.000000 0.187508 1.091873 -0.000000 -0.003675 0.024770 + + string: finished bead 20 energy= -113.767220 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.8s + + + Starting SCF solution at 53.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774285655967 + One-electron energy = -217.096924018748 + Two-electron energy = 71.951379347990 + Nuclear repulsion energy = 31.371259014791 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.952959 1.062167 -0.000000 -0.016085 -0.035143 + 2 h 0.000000 -1.976210 -1.881574 0.000000 0.016504 -0.004610 + 3 c -0.000000 0.000457 -1.389645 -0.000000 0.003081 0.020926 + 4 o -0.000000 0.181114 1.053128 0.000000 -0.003499 0.018828 + + string: finished bead 21 energy= -113.774286 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779353497308 + One-electron energy = -216.982892565977 + Two-electron energy = 71.905023976527 + Nuclear repulsion energy = 31.298515092142 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.945687 1.191745 -0.000000 -0.009689 -0.024242 + 2 h 0.000000 -1.977638 -1.877883 0.000000 0.011785 -0.002694 + 3 c -0.000000 0.019894 -1.429578 -0.000000 0.001470 0.014771 + 4 o -0.000000 0.176951 1.013906 0.000000 -0.003566 0.012165 + + string: finished bead 22 energy= -113.779353 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 53.9s + + + Starting SCF solution at 53.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782453213172 + One-electron energy = -216.803911745184 + Two-electron energy = 71.829319538857 + Nuclear repulsion energy = 31.192138993155 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.930796 1.323925 -0.000000 -0.003283 -0.012350 + 2 h -0.000000 -1.979828 -1.872784 0.000000 0.006552 -0.000896 + 3 c -0.000000 0.039685 -1.468230 0.000000 0.000401 0.007806 + 4 o 0.000000 0.176826 0.978289 -0.000000 -0.003671 0.005440 + + string: finished bead 23 energy= -113.782453 + + string: gmax,grms,xrms,xmax= 0.11064190082380643 2.7194524619371750E-002 2.5096811851332318E-003 3.3909733297309064E-002 + string: switching to fixed point, stepsize= 0.20000000000000004 +@zts 13 0.002510 0.033910 -113.8663312 -113.7020782 -113.7835161 -113.7000138 -113.7785330 56.7 + string: Path Energy # 13 + string: 1 -113.86633121957185 + string: 2 -113.86467487707172 + string: 3 -113.86066747870184 + string: 4 -113.85428464831273 + string: 5 -113.84564853567019 + string: 6 -113.83416579937156 + string: 7 -113.81894444209760 + string: 8 -113.80020898467765 + string: 9 -113.77882776898339 + string: 10 -113.75603875519877 + string: 11 -113.73348587895859 + string: 12 -113.71419457127806 + string: 13 -113.70207817688333 + string: 14 -113.70001380420698 + string: 15 -113.70730199513355 + string: 16 -113.72025040389708 + string: 17 -113.73477817353513 + string: 18 -113.74772510842500 + string: 19 -113.75834309334948 + string: 20 -113.76722030753754 + string: 21 -113.77428565596679 + string: 22 -113.77935349730815 + string: 23 -113.78245321317158 + string: 24 -113.78351608545202 + string: iteration # 14 + string: Fixed Point step + string: = 8.8745060312833968E-003 + string: = 8.8745060312833968E-003 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864757259560 + One-electron energy = -218.029565152526 + Two-electron energy = 72.505388153450 + Nuclear repulsion energy = 31.659419739516 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.826535 -1.896548 0.000000 0.006689 0.011927 + 2 h 0.000000 -1.795277 -2.035364 0.000000 -0.016301 -0.002852 + 3 c -0.000000 0.000078 -0.942974 -0.000000 0.002730 -0.016199 + 4 o -0.000000 0.000276 1.306534 -0.000000 0.006882 0.007125 + + string: finished bead 2 energy= -113.864757 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860573611840 + One-electron energy = -218.166281945241 + Two-electron energy = 72.585551966312 + Nuclear repulsion energy = 31.720156367089 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.890535 -1.779619 0.000000 0.013385 0.022685 + 2 h 0.000000 -1.861053 -2.001984 0.000000 -0.031103 -0.002648 + 3 c -0.000000 0.000146 -0.942978 -0.000000 0.006096 -0.012174 + 4 o -0.000000 0.004459 1.297634 -0.000000 0.011622 -0.007863 + + string: finished bead 3 energy= -113.860574 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854102148332 + One-electron energy = -218.373740073452 + Two-electron energy = 72.702045198406 + Nuclear repulsion energy = 31.817592726714 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.947587 -1.653641 0.000000 0.017763 0.034614 + 2 h -0.000000 -1.912567 -1.954250 -0.000000 -0.040150 0.001103 + 3 c -0.000000 0.000144 -0.943014 -0.000000 0.005744 -0.011414 + 4 o -0.000000 0.007141 1.289524 -0.000000 0.016643 -0.024304 + + string: finished bead 4 energy= -113.854102 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.845260520416 + One-electron energy = -218.457777395627 + Two-electron energy = 72.764099874943 + Nuclear repulsion energy = 31.848417000268 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.000194 -1.498936 0.000000 0.018408 0.048977 + 2 h -0.000000 -1.940385 -1.913169 -0.000000 -0.044472 0.005945 + 3 c 0.000000 0.001318 -0.946828 -0.000000 0.002199 -0.023909 + 4 o 0.000000 0.007375 1.289103 0.000000 0.023865 -0.031013 + + string: finished bead 5 energy= -113.845261 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.833424861550 + One-electron energy = -218.471636498049 + Two-electron energy = 72.794376677674 + Nuclear repulsion energy = 31.843834958824 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.043219 -1.323702 -0.000000 0.014262 0.065154 + 2 h -0.000000 -1.952055 -1.892799 -0.000000 -0.047092 0.009636 + 3 c 0.000000 0.006640 -0.957871 0.000000 -0.000557 -0.041529 + 4 o 0.000000 0.007490 1.287809 0.000000 0.033388 -0.033261 + + string: finished bead 6 energy= -113.833425 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.817975115988 + One-electron energy = -218.470179889587 + Two-electron energy = 72.816392577444 + Nuclear repulsion energy = 31.835812196154 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075205 -1.128768 0.000000 0.006480 0.081634 + 2 h -0.000000 -1.953468 -1.890786 -0.000000 -0.049181 0.011458 + 3 c 0.000000 0.015742 -0.970625 -0.000000 -0.002325 -0.056773 + 4 o 0.000000 0.007656 1.286311 0.000000 0.045027 -0.036319 + + string: finished bead 7 energy= -113.817975 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.799095504429 + One-electron energy = -218.448882298277 + Two-electron energy = 72.825892760056 + Nuclear repulsion energy = 31.823894033793 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.087466 -0.927976 -0.000000 -0.002234 0.096368 + 2 h -0.000000 -1.955455 -1.891130 0.000000 -0.049381 0.012492 + 3 c -0.000000 0.018484 -0.983521 -0.000000 -0.005857 -0.068410 + 4 o 0.000000 0.008094 1.286264 0.000000 0.057473 -0.040450 + + string: finished bead 8 energy= -113.799096 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.777663358864 + One-electron energy = -218.366208456168 + Two-electron energy = 72.800200402964 + Nuclear repulsion energy = 31.788344694340 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.083855 -0.730062 -0.000000 -0.010222 0.107056 + 2 h 0.000000 -1.956167 -1.891670 -0.000000 -0.047463 0.012852 + 3 c -0.000000 0.017300 -0.997519 0.000000 -0.010739 -0.076582 + 4 o 0.000000 0.011551 1.288495 -0.000000 0.068424 -0.043325 + + string: finished bead 9 energy= -113.777663 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.754794064861 + One-electron energy = -218.211901470180 + Two-electron energy = 72.731270613643 + Nuclear repulsion energy = 31.725836791676 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.067782 -0.544297 -0.000000 -0.015760 0.110752 + 2 h -0.000000 -1.956817 -1.891904 0.000000 -0.043087 0.012518 + 3 c -0.000000 0.012495 -1.016279 0.000000 -0.015850 -0.079538 + 4 o 0.000000 0.022251 1.289825 -0.000000 0.074697 -0.043732 + + string: finished bead 10 energy= -113.754794 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.732404183748 + One-electron energy = -217.991788399644 + Two-electron energy = 72.618531138943 + Nuclear repulsion energy = 31.640853076953 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.046200 -0.372327 -0.000000 -0.016376 0.102871 + 2 h 0.000000 -1.957161 -1.891948 -0.000000 -0.035911 0.011270 + 3 c -0.000000 0.005061 -1.040667 0.000000 -0.019330 -0.073812 + 4 o 0.000000 0.040567 1.288446 -0.000000 0.071616 -0.040329 + + string: finished bead 11 energy= -113.732404 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.713506900923 + One-electron energy = -217.738673358674 + Two-electron energy = 72.473681906608 + Nuclear repulsion energy = 31.551484551143 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.022125 -0.213453 0.000000 -0.011014 0.078106 + 2 h -0.000000 -1.957348 -1.891918 0.000000 -0.025584 0.008623 + 3 c -0.000000 -0.005095 -1.069825 -0.000000 -0.017660 -0.055340 + 4 o 0.000000 0.065774 1.283372 0.000000 0.054258 -0.031390 + + string: finished bead 12 energy= -113.713507 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701847669970 + One-electron energy = -217.490524429592 + Two-electron energy = 72.312823423589 + Nuclear repulsion energy = 31.475853336032 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.997761 -0.066454 0.000000 -0.001224 0.035166 + 2 h -0.000000 -1.957623 -1.891882 0.000000 -0.012399 0.004393 + 3 c -0.000000 -0.017636 -1.103169 -0.000000 -0.008292 -0.024229 + 4 o 0.000000 0.096844 1.273382 -0.000000 0.021916 -0.015330 + + string: finished bead 13 energy= -113.701848 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700103618206 + One-electron energy = -217.302761992139 + Two-electron energy = 72.168461959135 + Nuclear repulsion energy = 31.434196414798 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.976437 0.066256 -0.000000 0.007180 -0.015070 + 2 h -0.000000 -1.957839 -1.891763 0.000000 0.002140 -0.000448 + 3 c -0.000000 -0.030932 -1.141923 0.000000 0.005512 0.010036 + 4 o 0.000000 0.134611 1.255062 -0.000000 -0.014832 0.005482 + + string: finished bead 14 energy= -113.700104 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707497694447 + One-electron energy = -217.187833650207 + Two-electron energy = 72.060421918554 + Nuclear repulsion energy = 31.419914037206 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.962498 0.198271 0.000000 0.008462 -0.054335 + 2 h -0.000000 -1.958174 -1.891642 -0.000000 0.013983 -0.004947 + 3 c -0.000000 -0.039651 -1.180108 0.000000 0.017207 0.034541 + 4 o 0.000000 0.174584 1.233687 -0.000000 -0.039652 0.024742 + + string: finished bead 15 energy= -113.707498 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720417198668 + One-electron energy = -217.167735370223 + Two-electron energy = 72.009703540379 + Nuclear repulsion energy = 31.437614631175 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.953021 0.337171 -0.000000 0.000277 -0.072461 + 2 h 0.000000 -1.958340 -1.891501 -0.000000 0.022710 -0.007855 + 3 c -0.000000 -0.045123 -1.216751 0.000000 0.020612 0.044522 + 4 o 0.000000 0.208114 1.210013 -0.000000 -0.043599 0.035794 + + string: finished bead 16 energy= -113.720417 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734864342347 + One-electron energy = -217.182354333088 + Two-electron energy = 71.992085067542 + Nuclear repulsion energy = 31.455404923199 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.950799 0.494396 0.000000 -0.012986 -0.071947 + 2 h 0.000000 -1.958609 -1.891204 0.000000 0.027214 -0.009250 + 3 c 0.000000 -0.045069 -1.248669 -0.000000 0.016789 0.043365 + 4 o -0.000000 0.224623 1.187878 0.000000 -0.031017 0.037832 + + string: finished bead 17 energy= -113.734864 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747799016313 + One-electron energy = -217.194735893649 + Two-electron energy = 71.988231748931 + Nuclear repulsion energy = 31.458705128405 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.954776 0.654103 -0.000000 -0.023063 -0.063352 + 2 h -0.000000 -1.958926 -1.890201 0.000000 0.027290 -0.009271 + 3 c 0.000000 -0.036757 -1.278809 0.000000 0.011348 0.037790 + 4 o -0.000000 0.223104 1.163372 -0.000000 -0.015574 0.034832 + + string: finished bead 18 energy= -113.747799 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758468225495 + One-electron energy = -217.191385374418 + Two-electron energy = 71.986368135553 + Nuclear repulsion energy = 31.446549013371 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.964539 0.791457 0.000000 -0.024857 -0.054288 + 2 h 0.000000 -1.959177 -1.889609 -0.000000 0.024991 -0.008022 + 3 c -0.000000 -0.021602 -1.317332 0.000000 0.007369 0.031847 + 4 o -0.000000 0.215751 1.126332 0.000000 -0.007502 0.030463 + + string: finished bead 19 energy= -113.758468 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767315869915 + One-electron energy = -217.151083960196 + Two-electron energy = 71.971345929178 + Nuclear repulsion energy = 31.412422161102 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.972752 0.922458 0.000000 -0.020958 -0.045092 + 2 h 0.000000 -1.959733 -1.888583 -0.000000 0.021023 -0.006426 + 3 c -0.000000 -0.002837 -1.357292 0.000000 0.004947 0.026233 + 4 o -0.000000 0.207404 1.086204 0.000000 -0.005011 0.025284 + + string: finished bead 20 energy= -113.767316 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774341019699 + One-electron energy = -217.072619996068 + Two-electron energy = 71.940405151935 + Nuclear repulsion energy = 31.357873824433 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.974459 1.053578 -0.000000 -0.014862 -0.035005 + 2 h 0.000000 -1.960512 -1.887240 0.000000 0.016287 -0.004753 + 3 c -0.000000 0.017167 -1.396938 -0.000000 0.003155 0.020575 + 4 o -0.000000 0.200674 1.046309 0.000000 -0.004580 0.019183 + + string: finished bead 21 energy= -113.774341 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779380834523 + One-electron energy = -216.962749396053 + Two-electron energy = 71.895813431021 + Nuclear repulsion energy = 31.287555130509 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.966254 1.182660 -0.000000 -0.008891 -0.024096 + 2 h 0.000000 -1.961765 -1.884705 0.000000 0.011537 -0.002823 + 3 c -0.000000 0.036746 -1.437633 0.000000 0.001615 0.014472 + 4 o -0.000000 0.196059 1.006331 0.000000 -0.004261 0.012446 + + string: finished bead 22 energy= -113.779381 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 56.8s + + + Starting SCF solution at 56.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782458235682 + One-electron energy = -216.792955654952 + Two-electron energy = 71.824165808949 + Nuclear repulsion energy = 31.186331610321 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.949318 1.314945 -0.000000 -0.003190 -0.012310 + 2 h -0.000000 -1.963696 -1.880540 0.000000 0.006370 -0.000991 + 3 c -0.000000 0.056453 -1.476545 0.000000 0.000511 0.007597 + 4 o 0.000000 0.194973 0.970363 -0.000000 -0.003691 0.005705 + + string: finished bead 23 energy= -113.782458 + + string: sum0,sum0_old= 0.21177673843638281 0.21313595925128875 1 T 0.20000000000000004 1 + string: gmax,grms,xrms,xmax= 0.11075202930045691 2.7117077596019664E-002 1.6569927085699463E-002 8.8539107338094225E-002 + string: switching to damped Verlet, stepsize= 0.20000000000000004 +@zts 14 0.016570 0.088539 -113.8663312 -113.7018477 -113.7835161 -113.7001036 -113.7782458 59.4 + string: Path Energy # 14 + string: 1 -113.86633121957185 + string: 2 -113.86475725956001 + string: 3 -113.86057361184024 + string: 4 -113.85410214833168 + string: 5 -113.84526052041603 + string: 6 -113.83342486155038 + string: 7 -113.81797511598839 + string: 8 -113.79909550442886 + string: 9 -113.77766335886443 + string: 10 -113.75479406486139 + string: 11 -113.73240418374752 + string: 12 -113.71350690092292 + string: 13 -113.70184766997015 + string: 14 -113.70010361820610 + string: 15 -113.70749769444659 + string: 16 -113.72041719866846 + string: 17 -113.73486434234736 + string: 18 -113.74779901631345 + string: 19 -113.75846822549455 + string: 20 -113.76731586991500 + string: 21 -113.77434101969941 + string: 22 -113.77938083452335 + string: 23 -113.78245823568184 + string: 24 -113.78351608545202 + string: iteration # 15 + string: Damped Verlet step, stepsize= 0.20000000000000004 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864744436760 + One-electron energy = -218.030241234410 + Two-electron energy = 72.505766150096 + Nuclear repulsion energy = 31.659730647554 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.826831 -1.896007 0.000000 0.006717 0.011979 + 2 h 0.000000 -1.795581 -2.035209 0.000000 -0.016373 -0.002853 + 3 c -0.000000 0.000078 -0.942974 -0.000000 0.002754 -0.016185 + 4 o -0.000000 0.000295 1.306493 -0.000000 0.006902 0.007058 + + string: finished bead 2 energy= -113.864744 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860542535275 + One-electron energy = -218.167598886302 + Two-electron energy = 72.586272100553 + Nuclear repulsion energy = 31.720784250474 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.890876 -1.778866 0.000000 0.013407 0.022759 + 2 h 0.000000 -1.861361 -2.001698 0.000000 -0.031161 -0.002626 + 3 c -0.000000 0.000146 -0.942979 -0.000000 0.006104 -0.012174 + 4 o -0.000000 0.004475 1.297586 -0.000000 0.011650 -0.007959 + + string: finished bead 3 energy= -113.860543 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.854051939498 + One-electron energy = -218.374479943901 + Two-electron energy = 72.702562442388 + Nuclear repulsion energy = 31.817865562014 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.947935 -1.652608 0.000000 0.017761 0.034714 + 2 h -0.000000 -1.912754 -1.953976 -0.000000 -0.040182 0.001134 + 3 c -0.000000 0.000149 -0.943040 -0.000000 0.005733 -0.011504 + 4 o -0.000000 0.007139 1.289521 -0.000000 0.016688 -0.024345 + + string: finished bead 4 energy= -113.854052 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.845201009306 + One-electron energy = -218.458036793017 + Two-electron energy = 72.764379403412 + Nuclear repulsion energy = 31.848456380300 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.000046 -1.497929 0.000000 0.018377 0.049076 + 2 h -0.000000 -1.940849 -1.913045 -0.000000 -0.044490 0.005966 + 3 c 0.000000 0.000954 -0.946889 -0.000000 0.002196 -0.024019 + 4 o 0.000000 0.006985 1.289098 0.000000 0.023917 -0.031023 + + string: finished bead 5 energy= -113.845201 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.833353881080 + One-electron energy = -218.471778399045 + Two-electron energy = 72.794562691278 + Nuclear repulsion energy = 31.843861826687 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.041695 -1.322720 -0.000000 0.014238 0.065241 + 2 h -0.000000 -1.953973 -1.891247 -0.000000 -0.047101 0.009665 + 3 c 0.000000 0.005141 -0.957159 0.000000 -0.000571 -0.041620 + 4 o 0.000000 0.006822 1.288578 0.000000 0.033434 -0.033286 + + string: finished bead 6 energy= -113.833354 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.817880983046 + One-electron energy = -218.470232284944 + Two-electron energy = 72.816535688995 + Nuclear repulsion energy = 31.835815612902 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.073659 -1.127705 0.000000 0.006453 0.081722 + 2 h -0.000000 -1.955388 -1.889243 -0.000000 -0.049180 0.011484 + 3 c 0.000000 0.014206 -0.969920 -0.000000 -0.002355 -0.056851 + 4 o 0.000000 0.006989 1.287089 0.000000 0.045082 -0.036355 + + string: finished bead 7 energy= -113.817881 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.798943999284 + One-electron energy = -218.448479259993 + Two-electron energy = 72.825830064074 + Nuclear repulsion energy = 31.823705196636 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.085908 -0.926521 -0.000000 -0.002275 0.096469 + 2 h -0.000000 -1.957367 -1.889586 0.000000 -0.049365 0.012517 + 3 c -0.000000 0.016922 -0.982848 -0.000000 -0.005909 -0.068496 + 4 o 0.000000 0.007453 1.287062 0.000000 0.057549 -0.040490 + + string: finished bead 8 energy= -113.798944 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.777467446163 + One-electron energy = -218.365059453305 + Two-electron energy = 72.799734336136 + Nuclear repulsion energy = 31.787857671005 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081865 -0.728835 -0.000000 -0.010253 0.107129 + 2 h 0.000000 -1.958470 -1.890517 -0.000000 -0.047425 0.012871 + 3 c -0.000000 0.015306 -0.997293 0.000000 -0.010812 -0.076644 + 4 o 0.000000 0.010578 1.288901 -0.000000 0.068489 -0.043356 + + string: finished bead 9 energy= -113.777467 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.754572812811 + One-electron energy = -218.209954686335 + Two-electron energy = 72.730329216295 + Nuclear repulsion energy = 31.725052657229 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.065622 -0.541463 -0.000000 -0.015795 0.110740 + 2 h -0.000000 -1.958771 -1.890733 0.000000 -0.043025 0.012512 + 3 c -0.000000 0.010472 -1.015343 0.000000 -0.015900 -0.079541 + 4 o 0.000000 0.020477 1.290983 -0.000000 0.074720 -0.043712 + + string: finished bead 10 energy= -113.754573 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.732219325253 + One-electron energy = -217.989691599719 + Two-electron energy = 72.617395286726 + Nuclear repulsion energy = 31.640076987740 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.044233 -0.369763 -0.000000 -0.016355 0.102735 + 2 h 0.000000 -1.958918 -1.890776 -0.000000 -0.035829 0.011254 + 3 c -0.000000 0.003215 -1.039751 0.000000 -0.019350 -0.073712 + 4 o 0.000000 0.039032 1.289574 -0.000000 0.071533 -0.040277 + + string: finished bead 11 energy= -113.732219 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.713379513426 + One-electron energy = -217.736754067077 + Two-electron energy = 72.472514293896 + Nuclear repulsion energy = 31.550860259755 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.020366 -0.211095 0.000000 -0.010946 0.077827 + 2 h -0.000000 -1.958912 -1.890746 0.000000 -0.025483 0.008597 + 3 c -0.000000 -0.006758 -1.068922 -0.000000 -0.017621 -0.055130 + 4 o 0.000000 0.064462 1.284464 0.000000 0.054050 -0.031293 + + string: finished bead 12 energy= -113.713380 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701801696716 + One-electron energy = -217.489252185732 + Two-electron energy = 72.311902181615 + Nuclear repulsion energy = 31.475548307401 + + Time for solution = 0.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.996054 -0.064387 0.000000 -0.001153 0.034833 + 2 h -0.000000 -1.959187 -1.890709 0.000000 -0.012301 0.004363 + 3 c -0.000000 -0.019288 -1.102258 0.000000 -0.008210 -0.023987 + 4 o 0.000000 0.095536 1.274430 -0.000000 0.021664 -0.015209 + + string: finished bead 13 energy= -113.701802 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700120371978 + One-electron energy = -217.302064033000 + Two-electron energy = 72.167844389437 + Nuclear repulsion energy = 31.434099271585 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974798 0.068115 -0.000000 0.007211 -0.015313 + 2 h -0.000000 -1.959404 -1.890591 0.000000 0.002205 -0.000474 + 3 c -0.000000 -0.032541 -1.140943 0.000000 0.005587 0.010202 + 4 o 0.000000 0.133248 1.256128 -0.000000 -0.015004 0.005585 + + string: finished bead 14 energy= -113.700120 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707562016752 + One-electron energy = -217.187596045615 + Two-electron energy = 72.060037965008 + Nuclear repulsion energy = 31.419996063855 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.960215 0.201808 0.000000 0.008470 -0.054503 + 2 h -0.000000 -1.959585 -1.890453 -0.000000 0.014041 -0.004963 + 3 c -0.000000 -0.041371 -1.178386 -0.000000 0.017244 0.034654 + 4 o 0.000000 0.172150 1.235569 -0.000000 -0.039755 0.024812 + + string: finished bead 15 energy= -113.707562 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720483259584 + One-electron energy = -217.167773750143 + Two-electron energy = 72.009580121124 + Nuclear repulsion energy = 31.437710369435 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.950729 0.340611 0.000000 0.000267 -0.072497 + 2 h 0.000000 -1.959752 -1.890312 -0.000000 0.022737 -0.007854 + 3 c -0.000000 -0.046796 -1.214962 0.000000 0.020597 0.044553 + 4 o 0.000000 0.205568 1.211945 -0.000000 -0.043601 0.035798 + + string: finished bead 16 energy= -113.720483 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734932380297 + One-electron energy = -217.182496860922 + Two-electron energy = 71.992075114981 + Nuclear repulsion energy = 31.455489365644 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.948482 0.497901 0.000000 -0.013004 -0.071926 + 2 h 0.000000 -1.960021 -1.890011 0.000000 0.027220 -0.009240 + 3 c 0.000000 -0.046688 -1.246888 -0.000000 0.016757 0.043359 + 4 o -0.000000 0.222009 1.189792 0.000000 -0.030973 0.037807 + + string: finished bead 17 energy= -113.734932 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747883778695 + One-electron energy = -217.194973910388 + Two-electron energy = 71.988335698719 + Nuclear repulsion energy = 31.458754432974 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.953287 0.657078 -0.000000 -0.023097 -0.063291 + 2 h -0.000000 -1.960491 -1.888243 0.000000 0.027276 -0.009262 + 3 c 0.000000 -0.038207 -1.277142 0.000000 0.011323 0.037753 + 4 o -0.000000 0.221487 1.165050 -0.000000 -0.015502 0.034800 + + string: finished bead 18 energy= -113.747884 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758528856540 + One-electron energy = -217.191350064661 + Two-electron energy = 71.986358780324 + Nuclear repulsion energy = 31.446462427797 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.963032 0.794230 -0.000000 -0.024854 -0.054233 + 2 h 0.000000 -1.960741 -1.887654 -0.000000 0.024967 -0.008012 + 3 c -0.000000 -0.023044 -1.315635 0.000000 0.007355 0.031815 + 4 o -0.000000 0.214138 1.128027 0.000000 -0.007467 0.030429 + + string: finished bead 19 energy= -113.758529 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767356874602 + One-electron energy = -217.150863700531 + Two-electron energy = 71.971260325007 + Nuclear repulsion energy = 31.412246500922 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.971591 0.924308 0.000000 -0.020946 -0.045041 + 2 h 0.000000 -1.960907 -1.887409 -0.000000 0.020999 -0.006417 + 3 c -0.000000 -0.003903 -1.356330 0.000000 0.004937 0.026204 + 4 o -0.000000 0.206199 1.087164 0.000000 -0.004989 0.025254 + + string: finished bead 20 energy= -113.767357 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774365657262 + One-electron energy = -217.072324011218 + Two-electron energy = 71.940291509807 + Nuclear repulsion energy = 31.357666844149 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.974036 1.054109 -0.000000 -0.014852 -0.034962 + 2 h 0.000000 -1.960907 -1.887232 0.000000 0.016267 -0.004746 + 3 c -0.000000 0.016859 -1.397109 -0.000000 0.003147 0.020550 + 4 o -0.000000 0.200266 1.046140 0.000000 -0.004562 0.019158 + + string: finished bead 21 energy= -113.774366 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779392974602 + One-electron energy = -216.962354190551 + Two-electron energy = 71.895649886243 + Nuclear repulsion energy = 31.287311329705 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.966594 1.181494 -0.000000 -0.008885 -0.024062 + 2 h 0.000000 -1.961380 -1.886256 0.000000 0.011522 -0.002817 + 3 c -0.000000 0.037196 -1.439313 0.000000 0.001610 0.014451 + 4 o -0.000000 0.196447 1.004660 0.000000 -0.004247 0.012429 + + string: finished bead 22 energy= -113.779393 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 59.4s + + + Starting SCF solution at 59.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782461693255 + One-electron energy = -216.792520894489 + Two-electron energy = 71.823974769737 + Nuclear repulsion energy = 31.186084431497 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.950052 1.312654 -0.000000 -0.003189 -0.012291 + 2 h -0.000000 -1.962926 -1.883063 0.000000 0.006358 -0.000990 + 3 c -0.000000 0.057264 -1.479126 0.000000 0.000510 0.007582 + 4 o 0.000000 0.195758 0.967796 -0.000000 -0.003680 0.005700 + + string: finished bead 23 energy= -113.782462 + + string: gmax,grms,xrms,xmax= 0.11073975316805273 2.7114976995548250E-002 1.7417205739554997E-003 1.1697419140452719E-002 + string: switching to fixed point, stepsize= 0.20000000000000004 +@zts 15 0.001742 0.011697 -113.8663312 -113.7018017 -113.7835161 -113.7001204 -113.7782123 62.2 + string: Path Energy # 15 + string: 1 -113.86633121957185 + string: 2 -113.86474443676047 + string: 3 -113.86054253527479 + string: 4 -113.85405193949833 + string: 5 -113.84520100930558 + string: 6 -113.83335388107967 + string: 7 -113.81788098304639 + string: 8 -113.79894399928364 + string: 9 -113.77746744616319 + string: 10 -113.75457281281086 + string: 11 -113.73221932525276 + string: 12 -113.71337951342579 + string: 13 -113.70180169671565 + string: 14 -113.70012037197787 + string: 15 -113.70756201675168 + string: 16 -113.72048325958417 + string: 17 -113.73493238029690 + string: 18 -113.74788377869531 + string: 19 -113.75852885653985 + string: 20 -113.76735687460162 + string: 21 -113.77436565726205 + string: 22 -113.77939297460227 + string: 23 -113.78246169325521 + string: 24 -113.78351608545202 + string: iteration # 16 + string: Fixed Point step + string: = 8.8226637296293289E-003 + string: = 8.8226637296293289E-003 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864760630838 + One-electron energy = -218.120611658804 + Two-electron energy = 72.548326899125 + Nuclear repulsion energy = 31.707524128840 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.829881 -1.890967 0.000000 0.007283 0.011926 + 2 h 0.000000 -1.794248 -2.031393 0.000000 -0.016265 -0.002632 + 3 c -0.000000 0.000707 -0.938185 -0.000000 0.001989 -0.011210 + 4 o -0.000000 0.000244 1.306375 -0.000000 0.006993 0.001917 + + string: finished bead 2 energy= -113.864761 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.3s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860496087912 + One-electron energy = -218.204472732854 + Two-electron energy = 72.604346086759 + Nuclear repulsion energy = 31.739630558184 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.895507 -1.769369 0.000000 0.013958 0.022932 + 2 h -0.000000 -1.857224 -1.995564 0.000000 -0.030339 -0.001874 + 3 c -0.000000 0.000861 -0.938413 -0.000000 0.004577 -0.011413 + 4 o -0.000000 0.003308 1.300898 -0.000000 0.011804 -0.009645 + + string: finished bead 3 energy= -113.860496 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853944169495 + One-electron energy = -218.346742791689 + Two-electron energy = 72.690898974643 + Nuclear repulsion energy = 31.801899647552 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.953176 -1.636911 0.000000 0.017944 0.035235 + 2 h -0.000000 -1.905895 -1.947594 -0.000000 -0.038989 0.002030 + 3 c -0.000000 0.001021 -0.938521 -0.000000 0.004032 -0.015386 + 4 o -0.000000 0.004392 1.296899 -0.000000 0.017013 -0.021879 + + string: finished bead 4 energy= -113.853944 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844932434422 + One-electron energy = -218.439734721207 + Two-electron energy = 72.757134815885 + Nuclear repulsion energy = 31.837667470901 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.004223 -1.479419 0.000000 0.017968 0.049884 + 2 h -0.000000 -1.933330 -1.908335 -0.000000 -0.043481 0.006591 + 3 c 0.000000 0.002489 -0.941780 -0.000000 0.001086 -0.027412 + 4 o 0.000000 0.004298 1.296697 0.000000 0.024427 -0.029062 + + string: finished bead 5 energy= -113.844932 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832850583628 + One-electron energy = -218.494559942090 + Two-electron energy = 72.806366725444 + Nuclear repulsion energy = 31.855342633018 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044344 -1.301830 -0.000000 0.013432 0.066231 + 2 h -0.000000 -1.947326 -1.887378 -0.000000 -0.046443 0.009905 + 3 c 0.000000 0.006725 -0.949838 0.000000 -0.001213 -0.042193 + 4 o 0.000000 0.004570 1.295990 0.000000 0.034223 -0.033942 + + string: finished bead 6 energy= -113.832851 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.817177928951 + One-electron energy = -218.519008608157 + Two-electron energy = 72.840326416182 + Nuclear repulsion energy = 31.861504263024 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072715 -1.106621 0.000000 0.005633 0.082723 + 2 h -0.000000 -1.952180 -1.882923 -0.000000 -0.048551 0.011613 + 3 c 0.000000 0.013148 -0.960437 -0.000000 -0.003152 -0.055636 + 4 o 0.000000 0.004611 1.295144 0.000000 0.046070 -0.038700 + + string: finished bead 7 energy= -113.817178 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.798152673871 + One-electron energy = -218.497973924868 + Two-electron energy = 72.849617805461 + Nuclear repulsion energy = 31.850203445535 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.083533 -0.906615 -0.000000 -0.003151 0.097293 + 2 h -0.000000 -1.955011 -1.883486 0.000000 -0.048777 0.012558 + 3 c -0.000000 0.015366 -0.973403 -0.000000 -0.006594 -0.066880 + 4 o 0.000000 0.004917 1.294915 0.000000 0.058521 -0.042971 + + string: finished bead 8 energy= -113.798153 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.776640520097 + One-electron energy = -218.405251135551 + Two-electron energy = 72.818745897829 + Nuclear repulsion energy = 31.809864717625 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.079687 -0.711782 -0.000000 -0.011137 0.107663 + 2 h 0.000000 -1.955986 -1.883733 -0.000000 -0.046858 0.012875 + 3 c -0.000000 0.014820 -0.988523 0.000000 -0.011265 -0.075165 + 4 o 0.000000 0.010585 1.296524 -0.000000 0.069260 -0.045374 + + string: finished bead 9 energy= -113.776641 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.3s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.753756537053 + One-electron energy = -218.237004338515 + Two-electron energy = 72.742710571178 + Nuclear repulsion energy = 31.740537230284 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.062325 -0.521555 -0.000000 -0.016593 0.110818 + 2 h -0.000000 -1.956322 -1.884001 0.000000 -0.042490 0.012436 + 3 c -0.000000 0.009581 -1.005158 0.000000 -0.016100 -0.078272 + 4 o 0.000000 0.017730 1.300598 -0.000000 0.075182 -0.044982 + + string: finished bead 10 energy= -113.753757 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.3s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.731471835241 + One-electron energy = -218.006449427499 + Two-electron energy = 72.624387635206 + Nuclear repulsion energy = 31.650589957051 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.037508 -0.341495 -0.000000 -0.017067 0.102181 + 2 h 0.000000 -1.956560 -1.884068 -0.000000 -0.035265 0.011056 + 3 c -0.000000 0.000584 -1.025551 0.000000 -0.019244 -0.072437 + 4 o 0.000000 0.029375 1.303741 -0.000000 0.071575 -0.040800 + + string: finished bead 11 energy= -113.731472 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.3s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.712833606815 + One-electron energy = -217.745866912286 + Two-electron energy = 72.475233797175 + Nuclear repulsion energy = 31.557799508295 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.013156 -0.183956 0.000000 -0.011281 0.076566 + 2 h -0.000000 -1.956864 -1.884045 0.000000 -0.024819 0.008382 + 3 c -0.000000 -0.009393 -1.055311 -0.000000 -0.017336 -0.053659 + 4 o 0.000000 0.055144 1.298510 0.000000 0.053436 -0.031289 + + string: finished bead 12 energy= -113.712834 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.3s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701621884948 + One-electron energy = -217.493385342577 + Two-electron energy = 72.312013372660 + Nuclear repulsion energy = 31.479750084969 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.991496 -0.044908 0.000000 -0.001248 0.033374 + 2 h -0.000000 -1.957135 -1.884078 0.000000 -0.011656 0.004200 + 3 c -0.000000 -0.020363 -1.091831 -0.000000 -0.007886 -0.022699 + 4 o 0.000000 0.091159 1.285473 -0.000000 0.020790 -0.014876 + + string: finished bead 13 energy= -113.701622 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700194215577 + One-electron energy = -217.298833020472 + Two-electron energy = 72.164877502344 + Nuclear repulsion energy = 31.433761302551 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.973611 0.080033 -0.000000 0.007032 -0.016293 + 2 h -0.000000 -1.957628 -1.883815 0.000000 0.002625 -0.000613 + 3 c -0.000000 -0.032099 -1.133232 0.000000 0.005790 0.010751 + 4 o 0.000000 0.133933 1.264560 -0.000000 -0.015447 0.006155 + + string: finished bead 14 energy= -113.700194 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707700941080 + One-electron energy = -217.185327238095 + Two-electron energy = 72.058187446556 + Nuclear repulsion energy = 31.419438850459 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.961764 0.208377 0.000000 0.008197 -0.054899 + 2 h -0.000000 -1.957996 -1.883583 -0.000000 0.014423 -0.005036 + 3 c -0.000000 -0.040347 -1.172621 -0.000000 0.017088 0.034715 + 4 o 0.000000 0.175948 1.241668 0.000000 -0.039709 0.025221 + + string: finished bead 15 energy= -113.707701 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720597090046 + One-electron energy = -217.160445590372 + Two-electron energy = 72.005947977262 + Nuclear repulsion energy = 31.433900523064 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.954232 0.345401 -0.000000 0.000161 -0.072557 + 2 h 0.000000 -1.958208 -1.883428 -0.000000 0.022961 -0.007915 + 3 c -0.000000 -0.045232 -1.209798 0.000000 0.020333 0.044284 + 4 o 0.000000 0.210272 1.217367 -0.000000 -0.043454 0.036188 + + string: finished bead 16 energy= -113.720597 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735006442748 + One-electron energy = -217.170184812297 + Two-electron energy = 71.986422286272 + Nuclear repulsion energy = 31.448756083278 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.953370 0.501577 0.000000 -0.012834 -0.071908 + 2 h 0.000000 -1.958490 -1.883011 0.000000 0.027258 -0.009302 + 3 c 0.000000 -0.044557 -1.242061 -0.000000 0.016608 0.042975 + 4 o -0.000000 0.227208 1.194891 0.000000 -0.031032 0.038236 + + string: finished bead 17 energy= -113.735006 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747936320015 + One-electron energy = -217.174514386407 + Two-electron energy = 71.979185578338 + Nuclear repulsion energy = 31.447392488054 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.960066 0.661469 -0.000000 -0.022230 -0.063345 + 2 h -0.000000 -1.959004 -1.879363 0.000000 0.027205 -0.009367 + 3 c 0.000000 -0.035810 -1.270577 0.000000 0.011235 0.037335 + 4 o 0.000000 0.227378 1.171926 -0.000000 -0.016211 0.035377 + + string: finished bead 18 energy= -113.747936 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758628453643 + One-electron energy = -217.165737794938 + Two-electron energy = 71.974834444125 + Nuclear repulsion energy = 31.432274897170 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.972077 0.798010 0.000000 -0.023699 -0.054192 + 2 h 0.000000 -1.959254 -1.878792 -0.000000 0.024743 -0.008228 + 3 c -0.000000 -0.020181 -1.309347 0.000000 0.007336 0.031429 + 4 o -0.000000 0.221817 1.134568 0.000000 -0.008380 0.030991 + + string: finished bead 19 energy= -113.758628 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767438157276 + One-electron energy = -217.127079726629 + Two-electron energy = 71.960551454481 + Nuclear repulsion energy = 31.399090114872 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.979767 0.929639 0.000000 -0.019792 -0.044934 + 2 h 0.000000 -1.959806 -1.877828 -0.000000 0.020780 -0.006620 + 3 c -0.000000 -0.001601 -1.348907 0.000000 0.004936 0.025885 + 4 o -0.000000 0.212764 1.094849 0.000000 -0.005925 0.025669 + + string: finished bead 20 energy= -113.767438 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.3s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774411402929 + One-electron energy = -217.052099228041 + Two-electron energy = 71.931128594240 + Nuclear repulsion energy = 31.346559230872 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.980534 1.061023 -0.000000 -0.013929 -0.034827 + 2 h 0.000000 -1.960568 -1.876461 0.000000 0.016069 -0.004906 + 3 c -0.000000 0.018243 -1.388293 -0.000000 0.003193 0.020275 + 4 o -0.000000 0.205268 1.055250 0.000000 -0.005333 0.019458 + + string: finished bead 21 energy= -113.774411 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.2s + + + Starting SCF solution at 62.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779415760139 + One-electron energy = -216.945398052825 + Two-electron energy = 71.887878297098 + Nuclear repulsion energy = 31.278103995587 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.971437 1.189897 -0.000000 -0.008267 -0.023931 + 2 h 0.000000 -1.961108 -1.875414 0.000000 0.011303 -0.002953 + 3 c -0.000000 0.038368 -1.429694 -0.000000 0.001715 0.014213 + 4 o -0.000000 0.200106 1.014637 0.000000 -0.004752 0.012671 + + string: finished bead 22 energy= -113.779416 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 62.3s + + + Starting SCF solution at 62.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782467475206 + One-electron energy = -216.783027310616 + Two-electron energy = 71.819519750292 + Nuclear repulsion energy = 31.181040085118 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.953146 1.321350 -0.000000 -0.003086 -0.012241 + 2 h -0.000000 -1.962215 -1.873161 0.000000 0.006192 -0.001082 + 3 c -0.000000 0.058574 -1.469803 0.000000 0.000600 0.007418 + 4 o 0.000000 0.198485 0.977415 -0.000000 -0.003706 0.005905 + + string: finished bead 23 energy= -113.782467 + + string: sum0,sum0_old= 0.21131726080053029 0.21177673843638281 1 T 0.20000000000000004 1 + string: gmax,grms,xrms,xmax= 0.11081849319280290 2.7087644579969112E-002 9.2797822470813991E-003 6.7755295808271804E-002 + string: switching to damped Verlet, stepsize= 0.20000000000000004 +@zts 16 0.009280 0.067755 -113.8663312 -113.7016219 -113.7835161 -113.7001942 -113.7780118 65.0 + string: Path Energy # 16 + string: 1 -113.86633121957185 + string: 2 -113.86476063083819 + string: 3 -113.86049608791203 + string: 4 -113.85394416949467 + string: 5 -113.84493243442151 + string: 6 -113.83285058362750 + string: 7 -113.81717792895066 + string: 8 -113.79815267387143 + string: 9 -113.77664052009727 + string: 10 -113.75375653705287 + string: 11 -113.73147183524125 + string: 12 -113.71283360681545 + string: 13 -113.70162188494825 + string: 14 -113.70019421557656 + string: 15 -113.70770094107965 + string: 16 -113.72059709004560 + string: 17 -113.73500644274800 + string: 18 -113.74793632001470 + string: 19 -113.75862845364290 + string: 20 -113.76743815727556 + string: 21 -113.77441140292949 + string: 22 -113.77941576013883 + string: 23 -113.78246747520649 + string: 24 -113.78351608545202 + string: iteration # 17 + string: Damped Verlet step, stepsize= 0.20000000000000004 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864754151073 + One-electron energy = -218.120822144571 + Two-electron energy = 72.548454508065 + Nuclear repulsion energy = 31.707613485433 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.830029 -1.890692 0.000000 0.007296 0.011952 + 2 h 0.000000 -1.794390 -2.031312 0.000000 -0.016299 -0.002631 + 3 c -0.000000 0.000707 -0.938186 -0.000000 0.001999 -0.011212 + 4 o -0.000000 0.000251 1.306363 -0.000000 0.007004 0.001892 + + string: finished bead 2 energy= -113.864754 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860486251759 + One-electron energy = -218.204775492181 + Two-electron energy = 72.604526029671 + Nuclear repulsion energy = 31.739763210751 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.895614 -1.769122 0.000000 0.013965 0.022956 + 2 h -0.000000 -1.857314 -1.995475 0.000000 -0.030355 -0.001866 + 3 c -0.000000 0.000861 -0.938413 -0.000000 0.004578 -0.011423 + 4 o -0.000000 0.003310 1.300890 -0.000000 0.011813 -0.009667 + + string: finished bead 3 energy= -113.860486 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853931440080 + One-electron energy = -218.346958237414 + Two-electron energy = 72.691049846346 + Nuclear repulsion energy = 31.801976950989 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.953260 -1.636649 0.000000 0.017943 0.035260 + 2 h -0.000000 -1.905940 -1.947529 -0.000000 -0.038998 0.002037 + 3 c -0.000000 0.001023 -0.938526 -0.000000 0.004031 -0.015408 + 4 o -0.000000 0.004392 1.296898 -0.000000 0.017024 -0.021889 + + string: finished bead 4 energy= -113.853931 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844922422597 + One-electron energy = -218.439816724337 + Two-electron energy = 72.757198135698 + Nuclear repulsion energy = 31.837696166042 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.004261 -1.479249 0.000000 0.017962 0.049905 + 2 h -0.000000 -1.933343 -1.908315 -0.000000 -0.043483 0.006595 + 3 c 0.000000 0.002493 -0.941788 -0.000000 0.001086 -0.027440 + 4 o 0.000000 0.004298 1.296697 0.000000 0.024434 -0.029060 + + string: finished bead 5 energy= -113.844922 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832832136815 + One-electron energy = -218.494613227997 + Two-electron energy = 72.806412572795 + Nuclear repulsion energy = 31.855368518387 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.043990 -1.301181 -0.000000 0.013419 0.066255 + 2 h -0.000000 -1.947722 -1.886980 -0.000000 -0.046446 0.009907 + 3 c 0.000000 0.006342 -0.949460 0.000000 -0.001211 -0.042212 + 4 o 0.000000 0.004180 1.296381 0.000000 0.034238 -0.033950 + + string: finished bead 6 energy= -113.832832 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.817145667389 + One-electron energy = -218.519030199916 + Two-electron energy = 72.840377612503 + Nuclear repulsion energy = 31.861506920024 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072345 -1.105077 0.000000 0.005612 0.082754 + 2 h -0.000000 -1.952573 -1.881752 -0.000000 -0.048552 0.011616 + 3 c 0.000000 0.012762 -0.959289 -0.000000 -0.003154 -0.055663 + 4 o 0.000000 0.004221 1.296316 0.000000 0.046094 -0.038706 + + string: finished bead 7 energy= -113.817146 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.798067421377 + One-electron energy = -218.497716890048 + Two-electron energy = 72.849573592852 + Nuclear repulsion energy = 31.850075875819 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.083493 -0.903830 -0.000000 -0.003213 0.097347 + 2 h -0.000000 -1.954846 -1.882310 0.000000 -0.048772 0.012551 + 3 c -0.000000 0.015354 -0.971904 -0.000000 -0.006594 -0.066931 + 4 o 0.000000 0.004487 1.296482 0.000000 0.058580 -0.042967 + + string: finished bead 8 energy= -113.798067 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.776543394329 + One-electron energy = -218.404629031086 + Two-electron energy = 72.818491641179 + Nuclear repulsion energy = 31.809593995579 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.078774 -0.709379 -0.000000 -0.011194 0.107694 + 2 h 0.000000 -1.956596 -1.882945 -0.000000 -0.046844 0.012867 + 3 c -0.000000 0.014014 -0.987423 0.000000 -0.011271 -0.075201 + 4 o 0.000000 0.009388 1.297714 -0.000000 0.069309 -0.045359 + + string: finished bead 9 energy= -113.776543 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.753651923821 + One-electron energy = -218.236060387204 + Two-electron energy = 72.742265216360 + Nuclear repulsion energy = 31.740143247024 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.061431 -0.519950 -0.000000 -0.016609 0.110809 + 2 h -0.000000 -1.957104 -1.883221 0.000000 -0.042461 0.012432 + 3 c -0.000000 0.008759 -1.004470 0.000000 -0.016121 -0.078274 + 4 o 0.000000 0.017002 1.301394 -0.000000 0.075190 -0.044968 + + string: finished bead 10 energy= -113.753652 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.731305683806 + One-electron energy = -218.004482182315 + Two-electron energy = 72.623318616889 + Nuclear repulsion energy = 31.649857881621 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.036535 -0.339462 -0.000000 -0.017044 0.102051 + 2 h 0.000000 -1.957342 -1.883286 -0.000000 -0.035190 0.011042 + 3 c -0.000000 -0.000275 -1.025006 0.000000 -0.019260 -0.072344 + 4 o 0.000000 0.028800 1.304481 -0.000000 0.071494 -0.040750 + + string: finished bead 11 energy= -113.731306 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.1s + + + Starting SCF solution at 65.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.712726267229 + One-electron energy = -217.744143001450 + Two-electron energy = 72.474175155824 + Nuclear repulsion energy = 31.557241578397 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.012224 -0.182203 0.000000 -0.011219 0.076319 + 2 h -0.000000 -1.957646 -1.883264 0.000000 -0.024731 0.008359 + 3 c -0.000000 -0.010251 -1.054785 -0.000000 -0.017301 -0.053476 + 4 o 0.000000 0.054615 1.299200 0.000000 0.053251 -0.031203 + + string: finished bead 12 energy= -113.712726 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701586972555 + One-electron energy = -217.492303325901 + Two-electron energy = 72.311235153121 + Nuclear repulsion energy = 31.479481200225 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.990618 -0.043447 0.000000 -0.001190 0.033106 + 2 h -0.000000 -1.957917 -1.883296 0.000000 -0.011576 0.004176 + 3 c -0.000000 -0.021207 -1.091276 0.000000 -0.007820 -0.022506 + 4 o 0.000000 0.090613 1.286139 -0.000000 0.020586 -0.014775 + + string: finished bead 13 energy= -113.701587 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.1s + + + Starting SCF solution at 65.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700209154328 + One-electron energy = -217.298257056748 + Two-electron energy = 72.164367383714 + Nuclear repulsion energy = 31.433680518706 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.973170 0.081173 -0.000000 0.007058 -0.016494 + 2 h -0.000000 -1.958018 -1.883229 0.000000 0.002680 -0.000634 + 3 c -0.000000 -0.032524 -1.132817 0.000000 0.005851 0.010887 + 4 o 0.000000 0.133726 1.265046 -0.000000 -0.015589 0.006241 + + string: finished bead 14 energy= -113.700209 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707736010390 + One-electron energy = -217.185177698386 + Two-electron energy = 72.057967898228 + Nuclear repulsion energy = 31.419473789768 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.961349 0.209206 0.000000 0.008189 -0.054989 + 2 h -0.000000 -1.958388 -1.883192 -0.000000 0.014453 -0.005048 + 3 c -0.000000 -0.040754 -1.172350 -0.000000 0.017115 0.034771 + 4 o 0.000000 0.175667 1.241981 0.000000 -0.039757 0.025266 + + string: finished bead 15 energy= -113.707736 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720646329089 + One-electron energy = -217.160451699205 + Two-electron energy = 72.005842997602 + Nuclear repulsion energy = 31.433962372515 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.953838 0.346329 0.000000 0.000133 -0.072582 + 2 h 0.000000 -1.958600 -1.883036 -0.000000 0.022978 -0.007921 + 3 c -0.000000 -0.045621 -1.209518 0.000000 0.020335 0.044299 + 4 o 0.000000 0.209940 1.217680 -0.000000 -0.043445 0.036204 + + string: finished bead 16 energy= -113.720646 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735053540299 + One-electron energy = -217.170260500549 + Two-electron energy = 71.986407989312 + Nuclear repulsion energy = 31.448798970939 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.952999 0.502526 0.000000 -0.012863 -0.071889 + 2 h 0.000000 -1.958883 -1.882608 0.000000 0.027259 -0.009303 + 3 c 0.000000 -0.044918 -1.241767 -0.000000 0.016597 0.042965 + 4 o -0.000000 0.226814 1.195205 0.000000 -0.030993 0.038227 + + string: finished bead 17 energy= -113.735054 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748013681591 + One-electron energy = -217.174662436531 + Two-electron energy = 71.979234890155 + Nuclear repulsion energy = 31.447413864785 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.958074 0.664694 -0.000000 -0.022205 -0.063306 + 2 h -0.000000 -1.959100 -1.880109 0.000000 0.027198 -0.009338 + 3 c 0.000000 -0.036273 -1.270092 0.000000 0.011185 0.037311 + 4 o 0.000000 0.224871 1.172625 -0.000000 -0.016178 0.035333 + + string: finished bead 18 energy= -113.748014 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758684197070 + One-electron energy = -217.165714450962 + Two-electron energy = 71.974829447172 + Nuclear repulsion energy = 31.432200806719 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.971734 0.798770 0.000000 -0.023696 -0.054140 + 2 h 0.000000 -1.959646 -1.878791 -0.000000 0.024720 -0.008219 + 3 c -0.000000 -0.020462 -1.309581 0.000000 0.007323 0.031400 + 4 o -0.000000 0.221376 1.134333 0.000000 -0.008348 0.030960 + + string: finished bead 19 energy= -113.758684 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767475018826 + One-electron energy = -217.126895695580 + Two-electron energy = 71.960479965211 + Nuclear repulsion energy = 31.398940711543 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.979771 0.929476 0.000000 -0.019782 -0.044888 + 2 h 0.000000 -1.959810 -1.878603 -0.000000 0.020758 -0.006612 + 3 c -0.000000 -0.001508 -1.349874 0.000000 0.004928 0.025859 + 4 o -0.000000 0.212729 1.093882 0.000000 -0.005904 0.025641 + + string: finished bead 20 energy= -113.767475 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774432181054 + One-electron energy = -217.051858945453 + Two-electron energy = 71.931036091741 + Nuclear repulsion energy = 31.346390672659 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.980893 1.059913 -0.000000 -0.013922 -0.034790 + 2 h 0.000000 -1.960180 -1.878020 0.000000 0.016052 -0.004900 + 3 c -0.000000 0.018704 -1.390001 -0.000000 0.003187 0.020253 + 4 o -0.000000 0.205640 1.053545 0.000000 -0.005317 0.019436 + + string: finished bead 21 energy= -113.774432 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779425267858 + One-electron energy = -216.945103871123 + Two-electron energy = 71.887756783196 + Nuclear repulsion energy = 31.277921820069 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.971785 1.188645 -0.000000 -0.008263 -0.023905 + 2 h 0.000000 -1.960720 -1.876972 0.000000 0.011290 -0.002948 + 3 c -0.000000 0.038806 -1.431352 0.000000 0.001712 0.014197 + 4 o -0.000000 0.200493 1.012986 0.000000 -0.004739 0.012657 + + string: finished bead 22 energy= -113.779425 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 65.0s + + + Starting SCF solution at 65.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782469866840 + One-electron energy = -216.782731787210 + Two-electron energy = 71.819387696234 + Nuclear repulsion energy = 31.180874224136 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.953699 1.319567 -0.000000 -0.003086 -0.012228 + 2 h -0.000000 -1.961631 -1.875112 0.000000 0.006183 -0.001081 + 3 c -0.000000 0.059186 -1.471791 0.000000 0.000600 0.007408 + 4 o 0.000000 0.199074 0.975437 -0.000000 -0.003697 0.005901 + + string: finished bead 23 energy= -113.782470 + + string: gmax,grms,xrms,xmax= 0.11080925496084837 2.7079352269941449E-002 9.3688357622979208E-004 8.0469847076462455E-003 + string: switching to fixed point, stepsize= 0.20000000000000004 +@zts 17 0.000937 0.008047 -113.8663312 -113.7015870 -113.7835161 -113.7002092 -113.7779978 67.7 + string: Path Energy # 17 + string: 1 -113.86633121957185 + string: 2 -113.86475415107287 + string: 3 -113.86048625175903 + string: 4 -113.85393144008020 + string: 5 -113.84492242259704 + string: 6 -113.83283213681460 + string: 7 -113.81714566738907 + string: 8 -113.79806742137683 + string: 9 -113.77654339432880 + string: 10 -113.75365192382077 + string: 11 -113.73130568380584 + string: 12 -113.71272626722913 + string: 13 -113.70158697255475 + string: 14 -113.70020915432777 + string: 15 -113.70773601039008 + string: 16 -113.72064632908899 + string: 17 -113.73505354029859 + string: 18 -113.74801368159059 + string: 19 -113.75868419707015 + string: 20 -113.76747501882589 + string: 21 -113.77443218105398 + string: 22 -113.77942526785829 + string: 23 -113.78246986683966 + string: 24 -113.78351608545202 + string: iteration # 18 + string: Fixed Point step + string: = 8.7994958323149939E-003 + string: = 8.7994958323149939E-003 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864754837907 + One-electron energy = -218.174332668986 + Two-electron energy = 72.573746913658 + Nuclear repulsion energy = 31.735830917420 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.832672 -1.887281 0.000000 0.007669 0.011924 + 2 h 0.000000 -1.792589 -2.028862 0.000000 -0.016066 -0.002346 + 3 c -0.000000 0.001487 -0.935561 -0.000000 0.001358 -0.008499 + 4 o -0.000000 0.000062 1.306234 -0.000000 0.007039 -0.001079 + + string: finished bead 2 energy= -113.864755 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860452852767 + One-electron energy = -218.228608349344 + Two-electron energy = 72.616429318303 + Nuclear repulsion energy = 31.751726178274 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.900010 -1.760871 0.000000 0.014329 0.023133 + 2 h -0.000000 -1.852725 -1.992190 -0.000000 -0.029570 -0.001174 + 3 c -0.000000 0.001677 -0.935762 -0.000000 0.003320 -0.011400 + 4 o -0.000000 0.000947 1.303000 -0.000000 0.011920 -0.010559 + + string: finished bead 3 energy= -113.860453 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853841322025 + One-electron energy = -218.340581137422 + Two-electron energy = 72.689147113396 + Nuclear repulsion energy = 31.797592702001 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.957372 -1.624445 0.000000 0.017990 0.035722 + 2 h -0.000000 -1.899769 -1.944446 -0.000000 -0.037949 0.002790 + 3 c -0.000000 0.001641 -0.935934 -0.000000 0.002665 -0.017785 + 4 o -0.000000 0.001031 1.301042 -0.000000 0.017294 -0.020727 + + string: finished bead 4 energy= -113.853841 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844684781331 + One-electron energy = -218.442157267959 + Two-electron energy = 72.759406011665 + Nuclear repulsion energy = 31.838066474963 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006288 -1.465450 0.000000 0.017522 0.050628 + 2 h -0.000000 -1.928066 -1.906534 -0.000000 -0.042627 0.007097 + 3 c 0.000000 0.002620 -0.939023 -0.000000 0.000202 -0.029324 + 4 o 0.000000 0.000842 1.300639 0.000000 0.024902 -0.028401 + + string: finished bead 5 energy= -113.844685 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.8s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832390002447 + One-electron energy = -218.517721632189 + Two-electron energy = 72.818192801306 + Nuclear repulsion energy = 31.867138828435 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044742 -1.285880 -0.000000 0.012675 0.067129 + 2 h -0.000000 -1.943230 -1.886397 -0.000000 -0.045856 0.010104 + 3 c 0.000000 0.006365 -0.945768 0.000000 -0.001772 -0.042540 + 4 o 0.000000 0.001109 1.299991 0.000000 0.034953 -0.034693 + + string: finished bead 6 energy= -113.832390 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.816543899918 + One-electron energy = -218.553020755720 + Two-electron energy = 72.857077838660 + Nuclear repulsion energy = 31.879399017142 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.070619 -1.090509 0.000000 0.004846 0.083593 + 2 h -0.000000 -1.950317 -1.880515 -0.000000 -0.048000 0.011712 + 3 c 0.000000 0.011129 -0.955096 -0.000000 -0.003779 -0.055053 + 4 o 0.000000 0.001103 1.299735 0.000000 0.046933 -0.040252 + + string: finished bead 7 energy= -113.816544 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.797397365669 + One-electron energy = -218.529575486901 + Two-electron energy = 72.864979734322 + Nuclear repulsion energy = 31.867198386910 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.079807 -0.891267 -0.000000 -0.004001 0.098009 + 2 h -0.000000 -1.954331 -1.880851 0.000000 -0.048258 0.012588 + 3 c -0.000000 0.012623 -0.968051 -0.000000 -0.007102 -0.066099 + 4 o 0.000000 0.001255 1.299579 0.000000 0.059360 -0.044499 + + string: finished bead 8 energy= -113.797397 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.775796010815 + One-electron energy = -218.428964063550 + Two-electron energy = 72.830026385365 + Nuclear repulsion energy = 31.823141667370 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075078 -0.694185 -0.000000 -0.012087 0.108100 + 2 h 0.000000 -1.954862 -1.881167 -0.000000 -0.046363 0.012818 + 3 c -0.000000 0.012234 -0.982055 0.000000 -0.011531 -0.074436 + 4 o 0.000000 0.005549 1.302684 -0.000000 0.069981 -0.046483 + + string: finished bead 9 energy= -113.775796 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752913172821 + One-electron energy = -218.251576667089 + Two-electron energy = 72.749244496064 + Nuclear repulsion energy = 31.749418998205 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.057065 -0.502694 -0.000000 -0.017385 0.110805 + 2 h -0.000000 -1.955050 -1.881495 0.000000 -0.041990 0.012323 + 3 c -0.000000 0.007031 -0.998031 0.000000 -0.016211 -0.077527 + 4 o 0.000000 0.011451 1.307798 -0.000000 0.075586 -0.045602 + + string: finished bead 10 energy= -113.752913 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.8s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.730682113702 + One-electron energy = -218.013834932951 + Two-electron energy = 72.626929865891 + Nuclear repulsion energy = 31.656222953358 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.031952 -0.322363 -0.000000 -0.017571 0.101545 + 2 h 0.000000 -1.955058 -1.881671 -0.000000 -0.034688 0.010900 + 3 c -0.000000 -0.001709 -1.018463 0.000000 -0.019205 -0.071458 + 4 o 0.000000 0.022999 1.311254 -0.000000 0.071465 -0.040986 + + string: finished bead 11 energy= -113.730682 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.8s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.712262317252 + One-electron energy = -217.748445648287 + Two-electron energy = 72.474820191456 + Nuclear repulsion energy = 31.561363139578 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.006964 -0.164705 0.000000 -0.011449 0.075186 + 2 h -0.000000 -1.955554 -1.881555 0.000000 -0.024136 0.008187 + 3 c -0.000000 -0.011879 -1.048093 -0.000000 -0.017082 -0.052329 + 4 o 0.000000 0.048330 1.306440 0.000000 0.052667 -0.031044 + + string: finished bead 12 energy= -113.712262 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701444199895 + One-electron energy = -217.493994530822 + Two-electron energy = 72.310459610809 + Nuclear repulsion energy = 31.482090720118 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.987691 -0.033117 0.000000 -0.001263 0.031862 + 2 h -0.000000 -1.956275 -1.881367 0.000000 -0.011021 0.004041 + 3 c -0.000000 -0.021761 -1.087317 -0.000000 -0.007563 -0.021487 + 4 o 0.000000 0.088788 1.290665 -0.000000 0.019846 -0.014416 + + string: finished bead 13 energy= -113.701444 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.8s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700277405570 + One-electron energy = -217.295988066956 + Two-electron energy = 72.162006977712 + Nuclear repulsion energy = 31.433703683674 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.973443 0.085071 -0.000000 0.006870 -0.017356 + 2 h -0.000000 -1.956449 -1.881132 0.000000 0.003057 -0.000762 + 3 c -0.000000 -0.031642 -1.131187 0.000000 0.006028 0.011382 + 4 o 0.000000 0.136540 1.267170 -0.000000 -0.015954 0.006736 + + string: finished bead 14 energy= -113.700277 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.8s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707860503666 + One-electron energy = -217.183886398582 + Two-electron energy = 72.056642888767 + Nuclear repulsion energy = 31.419383006149 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.964566 0.208334 -0.000000 0.007880 -0.055342 + 2 h -0.000000 -1.956618 -1.880987 0.000000 0.014779 -0.005131 + 3 c -0.000000 -0.038952 -1.172462 -0.000000 0.017017 0.034841 + 4 o 0.000000 0.181700 1.241967 0.000000 -0.039676 0.025631 + + string: finished bead 15 energy= -113.707861 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720726203943 + One-electron energy = -217.155653148510 + Two-electron energy = 72.003432809872 + Nuclear repulsion energy = 31.431494134695 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.959744 0.342008 0.000000 -0.000082 -0.072616 + 2 h 0.000000 -1.956998 -1.880645 -0.000000 0.023155 -0.008007 + 3 c -0.000000 -0.043207 -1.210800 0.000000 0.020167 0.044089 + 4 o 0.000000 0.218028 1.216215 -0.000000 -0.043240 0.036534 + + string: finished bead 16 energy= -113.720726 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.8s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735028051662 + One-electron energy = -217.161136712109 + Two-electron energy = 71.982320401132 + Nuclear repulsion energy = 31.443788259316 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.962064 0.493349 0.000000 -0.012790 -0.071883 + 2 h 0.000000 -1.957255 -1.880403 0.000000 0.027260 -0.009412 + 3 c 0.000000 -0.041600 -1.244820 -0.000000 0.016585 0.042689 + 4 o -0.000000 0.237492 1.191701 0.000000 -0.031055 0.038606 + + string: finished bead 17 energy= -113.735028 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.8s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747977843322 + One-electron energy = -217.159722270465 + Two-electron energy = 71.972552063003 + Nuclear repulsion energy = 31.439192364141 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.968554 0.653336 0.000000 -0.021678 -0.063352 + 2 h -0.000000 -1.957479 -1.879687 0.000000 0.027118 -0.009493 + 3 c 0.000000 -0.032869 -1.274755 0.000000 0.011225 0.037045 + 4 o 0.000000 0.235839 1.167615 -0.000000 -0.016665 0.035799 + + string: finished bead 18 energy= -113.747978 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.8s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758720457557 + One-electron energy = -217.145635614137 + Two-electron energy = 71.965772473526 + Nuclear repulsion energy = 31.421142683054 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.980939 0.792204 -0.000000 -0.022858 -0.054119 + 2 h 0.000000 -1.957915 -1.878839 -0.000000 0.024536 -0.008441 + 3 c -0.000000 -0.017424 -1.312301 0.000000 0.007323 0.031144 + 4 o -0.000000 0.229833 1.131632 0.000000 -0.009001 0.031416 + + string: finished bead 19 energy= -113.758720 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767518758181 + One-electron energy = -217.107477090128 + Two-electron energy = 71.951696251725 + Nuclear repulsion energy = 31.388262080222 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.988682 0.924287 0.000000 -0.018946 -0.044799 + 2 h 0.000000 -1.958264 -1.878128 -0.000000 0.020566 -0.006833 + 3 c -0.000000 0.001240 -1.351797 0.000000 0.004926 0.025634 + 4 o -0.000000 0.220561 1.092028 0.000000 -0.006546 0.025997 + + string: finished bead 20 energy= -113.767519 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.8s + + + Starting SCF solution at 67.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774461315400 + One-electron energy = -217.035050736442 + Two-electron energy = 71.923390795442 + Nuclear repulsion energy = 31.337198625600 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.988627 1.055807 -0.000000 -0.013232 -0.034677 + 2 h 0.000000 -1.958490 -1.877841 0.000000 0.015877 -0.005073 + 3 c 0.000000 0.021366 -1.391710 -0.000000 0.003212 0.020049 + 4 o -0.000000 0.212226 1.052007 0.000000 -0.005857 0.019701 + + string: finished bead 21 energy= -113.774461 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779441885783 + One-electron energy = -216.930816864876 + Two-electron energy = 71.881192228545 + Nuclear repulsion energy = 31.270182750548 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.978326 1.185356 -0.000000 -0.007785 -0.023793 + 2 h 0.000000 -1.958672 -1.877569 0.000000 0.011099 -0.003089 + 3 c -0.000000 0.041678 -1.433147 -0.000000 0.001786 0.014013 + 4 o -0.000000 0.206058 1.011447 0.000000 -0.005100 0.012869 + + string: finished bead 22 energy= -113.779442 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 67.7s + + + Starting SCF solution at 67.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782474418668 + One-electron energy = -216.774607672451 + Two-electron energy = 71.815578877964 + Nuclear repulsion energy = 31.176554375819 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958773 1.316291 -0.000000 -0.002988 -0.012182 + 2 h -0.000000 -1.958948 -1.877069 0.000000 0.006036 -0.001172 + 3 c -0.000000 0.062413 -1.474314 0.000000 0.000672 0.007284 + 4 o 0.000000 0.203782 0.973135 -0.000000 -0.003719 0.006070 + + string: finished bead 23 energy= -113.782474 + + string: sum0,sum0_old= 0.21113580533421059 0.21131726080053029 1 T 0.20000000000000004 1 + string: gmax,grms,xrms,xmax= 0.11080518513445714 2.7076012172922194E-002 5.8846011288313802E-003 3.7447421125018907E-002 +@zts 18 0.005885 0.037447 -113.8663312 -113.7014442 -113.7835161 -113.7002774 -113.7778124 70.5 + string: Path Energy # 18 + string: 1 -113.86633121957185 + string: 2 -113.86475483790736 + string: 3 -113.86045285276737 + string: 4 -113.85384132202498 + string: 5 -113.84468478133113 + string: 6 -113.83239000244741 + string: 7 -113.81654389991813 + string: 8 -113.79739736566906 + string: 9 -113.77579601081517 + string: 10 -113.75291317282085 + string: 11 -113.73068211370195 + string: 12 -113.71226231725205 + string: 13 -113.70144419989542 + string: 14 -113.70027740556992 + string: 15 -113.70786050366593 + string: 16 -113.72072620394270 + string: 17 -113.73502805166162 + string: 18 -113.74797784332156 + string: 19 -113.75872045755679 + string: 20 -113.76751875818081 + string: 21 -113.77446131539966 + string: 22 -113.77944188578297 + string: 23 -113.78247441866796 + string: 24 -113.78351608545202 + string: iteration # 19 + string: Fixed Point step + string: = 3.6798697138252123E-002 + string: = 4.8265888533323666 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864382014126 + One-electron energy = -217.943526896351 + Two-electron energy = 72.456440862011 + Nuclear repulsion energy = 31.622704020215 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.806728 -1.918064 -0.000000 0.004884 0.010230 + 2 h 0.000000 -1.814519 -2.077390 0.000000 -0.024535 -0.012652 + 3 c -0.000000 -0.001706 -0.933653 -0.000000 0.011519 -0.002771 + 4 o -0.000000 0.011083 1.310427 -0.000000 0.008133 0.005193 + + string: finished bead 2 energy= -113.864382 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.858889100835 + One-electron energy = -217.689497035816 + Two-electron energy = 72.347052342722 + Nuclear repulsion energy = 31.483555592258 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.875837 -1.823420 -0.000000 0.015504 0.017197 + 2 h 0.000000 -1.916107 -2.066206 0.000000 -0.046576 -0.017113 + 3 c -0.000000 -0.001570 -0.934381 -0.000000 0.019417 -0.003742 + 4 o -0.000000 0.011008 1.310386 -0.000000 0.011655 0.003658 + + string: finished bead 3 energy= -113.858889 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.852837629559 + One-electron energy = -217.658327187925 + Two-electron energy = 72.349945939517 + Nuclear repulsion energy = 31.455543618849 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.948184 -1.730597 0.000000 0.027436 0.023519 + 2 h 0.000000 -1.987188 -1.990618 0.000000 -0.056322 -0.010725 + 3 c -0.000000 -0.001643 -0.934458 -0.000000 0.015750 -0.009809 + 4 o -0.000000 0.010702 1.309319 -0.000000 0.013136 -0.002985 + + string: finished bead 4 energy= -113.852838 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.846394381348 + One-electron energy = -217.814979986040 + Two-electron energy = 72.446184215275 + Nuclear repulsion energy = 31.522401389418 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.010036 -1.614127 0.000000 0.034101 0.033283 + 2 h -0.000000 -2.017333 -1.903665 -0.000000 -0.057964 -0.000865 + 3 c 0.000000 -0.001738 -0.934710 -0.000000 0.008013 -0.019541 + 4 o 0.000000 0.010418 1.308168 0.000000 0.015850 -0.012877 + + string: finished bead 5 energy= -113.846394 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.837499623600 + One-electron energy = -218.024111848712 + Two-electron energy = 72.569169611192 + Nuclear repulsion energy = 31.617442613920 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.050470 -1.461731 0.000000 0.032070 0.048446 + 2 h -0.000000 -2.034091 -1.845794 -0.000000 -0.058525 0.006521 + 3 c 0.000000 -0.001126 -0.939054 0.000000 0.004373 -0.031960 + 4 o 0.000000 0.010726 1.305238 0.000000 0.022082 -0.023007 + + string: finished bead 6 energy= -113.837500 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.824729522315 + One-electron energy = -218.190335884446 + Two-electron energy = 72.672463661759 + Nuclear repulsion energy = 31.693142700373 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.084981 -1.285627 0.000000 0.024460 0.066877 + 2 h 0.000000 -2.034229 -1.845042 0.000000 -0.059179 0.010288 + 3 c -0.000000 0.005355 -0.964574 -0.000000 0.001981 -0.045381 + 4 o 0.000000 0.011538 1.284875 0.000000 0.032738 -0.031785 + + string: finished bead 7 energy= -113.824730 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.808068249250 + One-electron energy = -218.236977674557 + Two-electron energy = 72.717444996880 + Nuclear repulsion energy = 31.711464428428 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.108101 -1.083920 -0.000000 0.017160 0.084206 + 2 h 0.000000 -2.034537 -1.842776 0.000000 -0.058705 0.012283 + 3 c -0.000000 0.005326 -0.978079 -0.000000 -0.003954 -0.058943 + 4 o 0.000000 0.012184 1.281489 0.000000 0.045499 -0.037547 + + string: finished bead 8 energy= -113.808068 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.788748302672 + One-electron energy = -218.163800887038 + Two-electron energy = 72.700701725956 + Nuclear repulsion energy = 31.674350858410 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.119521 -0.912079 -0.000000 0.010562 0.098424 + 2 h 0.000000 -2.035983 -1.842912 -0.000000 -0.056758 0.013198 + 3 c -0.000000 0.005241 -1.003490 0.000000 -0.011511 -0.071721 + 4 o 0.000000 0.036870 1.271567 -0.000000 0.057707 -0.039902 + + string: finished bead 9 energy= -113.788748 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.768148724144 + One-electron energy = -218.041270821889 + Two-electron energy = 72.653284356793 + Nuclear repulsion energy = 31.619837740951 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.123658 -0.783904 -0.000000 0.004816 0.107644 + 2 h 0.000000 -2.036866 -1.842856 0.000000 -0.052987 0.013816 + 3 c -0.000000 0.007642 -1.045245 0.000000 -0.018452 -0.080122 + 4 o 0.000000 0.086641 1.247386 -0.000000 0.066623 -0.041338 + + string: finished bead 10 energy= -113.768149 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.746628110880 + One-electron energy = -217.875798177231 + Two-electron energy = 72.576535412781 + Nuclear repulsion energy = 31.552634653571 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.126601 -0.673931 -0.000000 0.001788 0.109205 + 2 h -0.000000 -2.037457 -1.842599 -0.000000 -0.047364 0.013822 + 3 c 0.000000 0.009390 -1.095423 0.000000 -0.024140 -0.081405 + 4 o 0.000000 0.145910 1.215296 -0.000000 0.069716 -0.041622 + + string: finished bead 11 energy= -113.746628 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.725071554157 + One-electron energy = -217.710056138195 + Two-electron energy = 72.485687289287 + Nuclear repulsion energy = 31.499297294751 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.109111 -0.528419 -0.000000 0.000536 0.097575 + 2 h 0.000000 -2.037741 -1.842466 0.000000 -0.038191 0.012393 + 3 c -0.000000 -0.002260 -1.133722 -0.000000 -0.025142 -0.071105 + 4 o 0.000000 0.179772 1.196514 0.000000 0.062797 -0.038863 + + string: finished bead 12 energy= -113.725072 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707645108627 + One-electron energy = -217.558033711201 + Two-electron energy = 72.380733188651 + Nuclear repulsion energy = 31.469655413923 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.068888 -0.348758 -0.000000 0.002790 0.064986 + 2 h 0.000000 -2.037884 -1.842395 0.000000 -0.024701 0.009072 + 3 c -0.000000 -0.026860 -1.159151 -0.000000 -0.017501 -0.045171 + 4 o 0.000000 0.185817 1.192149 0.000000 0.039412 -0.028888 + + string: finished bead 13 energy= -113.707645 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699536029335 + One-electron energy = -217.369545191513 + Two-electron energy = 72.238516749554 + Nuclear repulsion energy = 31.431492412623 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.027175 -0.172998 -0.000000 0.008958 0.013698 + 2 h 0.000000 -2.037836 -1.842293 0.000000 -0.008399 0.004099 + 3 c 0.000000 -0.053897 -1.186520 0.000000 -0.002161 -0.009718 + 4 o 0.000000 0.191831 1.187437 -0.000000 0.001602 -0.008078 + + string: finished bead 14 energy= -113.699536 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702790055308 + One-electron energy = -217.165127544199 + Two-electron energy = 72.079155185563 + Nuclear repulsion energy = 31.383182303328 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.994216 0.003520 -0.000000 0.011375 -0.037556 + 2 h 0.000000 -2.038060 -1.842432 0.000000 0.004508 -0.002315 + 3 c 0.000000 -0.070779 -1.210335 -0.000000 0.017074 0.022137 + 4 o 0.000000 0.209697 1.186404 0.000000 -0.032957 0.017734 + + string: finished bead 15 energy= -113.702790 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.714900869169 + One-electron energy = -217.091383581889 + Two-electron energy = 71.989720721424 + Nuclear repulsion energy = 31.386761991296 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.958415 0.188129 -0.000000 0.004428 -0.068355 + 2 h 0.000000 -2.038147 -1.842556 -0.000000 0.015562 -0.006842 + 3 c 0.000000 -0.087443 -1.231727 0.000000 0.026474 0.039472 + 4 o 0.000000 0.220995 1.184399 0.000000 -0.046464 0.035724 + + string: finished bead 16 energy= -113.714901 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.730567075883 + One-electron energy = -217.067680443878 + Two-electron energy = 71.944071666727 + Nuclear repulsion energy = 31.393041701267 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.936908 0.385394 -0.000000 -0.009268 -0.073959 + 2 h 0.000000 -2.038246 -1.842252 0.000000 0.022431 -0.009276 + 3 c 0.000000 -0.097393 -1.250873 -0.000000 0.024054 0.041154 + 4 o 0.000000 0.223420 1.181394 0.000000 -0.037217 0.042081 + + string: finished bead 17 energy= -113.730567 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.744687739027 + One-electron energy = -217.088776975789 + Two-electron energy = 71.938826813598 + Nuclear repulsion energy = 31.405262423163 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.934731 0.556906 0.000000 -0.023713 -0.065606 + 2 h 0.000000 -2.038184 -1.841215 0.000000 0.025091 -0.009383 + 3 c -0.000000 -0.095741 -1.282182 0.000000 0.016922 0.035137 + 4 o -0.000000 0.222220 1.159377 -0.000000 -0.018300 0.039852 + + string: finished bead 18 energy= -113.744688 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.755273498189 + One-electron energy = -217.240381010083 + Two-electron energy = 72.006250595448 + Nuclear repulsion energy = 31.478856916447 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.936400 0.669636 0.000000 -0.033268 -0.056307 + 2 h -0.000000 -2.038406 -1.840235 -0.000000 0.026516 -0.006426 + 3 c 0.000000 -0.087223 -1.337559 0.000000 0.011459 0.030151 + 4 o -0.000000 0.214064 1.102911 -0.000000 -0.004707 0.032581 + + string: finished bead 19 energy= -113.755273 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.764132970561 + One-electron energy = -217.351108221296 + Two-electron energy = 72.060595943751 + Nuclear repulsion energy = 31.526379306984 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.941328 0.775590 -0.000000 -0.033955 -0.048244 + 2 h -0.000000 -2.038959 -1.838416 -0.000000 0.025351 -0.003016 + 3 c 0.000000 -0.073573 -1.393267 0.000000 0.008378 0.026190 + 4 o 0.000000 0.201735 1.043295 0.000000 0.000226 0.025070 + + string: finished bead 20 energy= -113.764133 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.772279129284 + One-electron energy = -217.296391912024 + Two-electron energy = 72.041323135350 + Nuclear repulsion energy = 31.482789647390 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.949794 0.919969 -0.000000 -0.026383 -0.038583 + 2 h 0.000000 -2.040474 -1.835161 -0.000000 0.020583 -0.001455 + 3 c -0.000000 -0.056338 -1.429049 0.000000 0.005632 0.021517 + 4 o 0.000000 0.191618 1.005762 0.000000 0.000168 0.018520 + + string: finished bead 21 energy= -113.772279 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.778326752116 + One-electron energy = -217.189174159485 + Two-electron energy = 71.999304380848 + Nuclear repulsion energy = 31.411543026522 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.949573 1.067735 -0.000000 -0.017257 -0.027331 + 2 h 0.000000 -2.041925 -1.832097 0.000000 0.015842 0.000037 + 3 c -0.000000 -0.039622 -1.464173 -0.000000 0.002429 0.016357 + 4 o -0.000000 0.184528 0.969852 0.000000 -0.001014 0.010937 + + string: finished bead 22 energy= -113.778327 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 70.6s + + + Starting SCF solution at 70.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782174804039 + One-electron energy = -216.941935173321 + Two-electron energy = 71.893354021004 + Nuclear repulsion energy = 31.266406348279 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.943134 1.229358 0.000000 -0.006346 -0.014067 + 2 h 0.000000 -2.048214 -1.820845 0.000000 0.009685 0.000910 + 3 c -0.000000 -0.024305 -1.490078 0.000000 0.000029 0.009058 + 4 o -0.000000 0.182216 0.947952 -0.000000 -0.003367 0.004099 + + string: finished bead 23 energy= -113.782175 + + string: reducing stepsize= 0.10000000000000002 + string: sum0,sum0_old= 0.22075026819696777 0.21113580533421059 1 F 0.10000000000000002 2 + string: s=g + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864758137409 + One-electron energy = -218.199644225598 + Two-electron energy = 72.586014239121 + Nuclear repulsion energy = 31.748871849068 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834409 -1.885003 0.000000 0.008098 0.011926 + 2 h -0.000000 -1.790592 -2.026210 0.000000 -0.015292 -0.001761 + 3 c -0.000000 0.001116 -0.934700 -0.000000 0.000043 -0.007990 + 4 o -0.000000 0.000054 1.306234 -0.000000 0.007151 -0.002175 + + string: finished bead 2 energy= -113.864758 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860476994797 + One-electron energy = -218.264528716821 + Two-electron energy = 72.633984970241 + Nuclear repulsion energy = 31.770066751782 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.901871 -1.757067 0.000000 0.014714 0.023302 + 2 h -0.000000 -1.848389 -1.988194 0.000000 -0.028155 -0.000236 + 3 c -0.000000 0.001108 -0.934807 -0.000000 0.001301 -0.011260 + 4 o -0.000000 0.001140 1.303152 -0.000000 0.012140 -0.011807 + + string: finished bead 3 energy= -113.860477 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853831747590 + One-electron energy = -218.378604665521 + Two-electron energy = 72.707831399481 + Nuclear repulsion energy = 31.816941518450 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958253 -1.618718 0.000000 0.017835 0.036211 + 2 h -0.000000 -1.894466 -1.941468 -0.000000 -0.036536 0.003637 + 3 c 0.000000 0.001300 -0.935103 -0.000000 0.001082 -0.018010 + 4 o -0.000000 0.000881 1.301330 -0.000000 0.017619 -0.021838 + + string: finished bead 4 energy= -113.853832 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844567902005 + One-electron energy = -218.476373602334 + Two-electron energy = 72.776271523914 + Nuclear repulsion energy = 31.855534176416 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005932 -1.458313 0.000000 0.016757 0.051366 + 2 h -0.000000 -1.923035 -1.905203 -0.000000 -0.041544 0.007653 + 3 c 0.000000 0.002734 -0.938264 -0.000000 -0.000559 -0.029732 + 4 o 0.000000 0.000744 1.301130 0.000000 0.025346 -0.029287 + + string: finished bead 5 energy= -113.844568 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832114795600 + One-electron energy = -218.547731534264 + Two-electron energy = 72.833008648110 + Nuclear repulsion energy = 31.882608090553 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044779 -1.276323 -0.000000 0.011610 0.067952 + 2 h -0.000000 -1.937268 -1.887270 -0.000000 -0.045029 0.010385 + 3 c 0.000000 0.007440 -0.944713 0.000000 -0.002158 -0.042841 + 4 o 0.000000 0.000767 1.300894 0.000000 0.035577 -0.035495 + + string: finished bead 6 energy= -113.832115 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.816115891661 + One-electron energy = -218.579519248488 + Two-electron energy = 72.870088799155 + Nuclear repulsion energy = 31.893314557672 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.071282 -1.079619 0.000000 0.003673 0.084350 + 2 h -0.000000 -1.943075 -1.883226 -0.000000 -0.047283 0.011836 + 3 c 0.000000 0.013265 -0.954168 -0.000000 -0.004063 -0.055170 + 4 o -0.000000 0.000707 1.300573 0.000000 0.047673 -0.041017 + + string: finished bead 7 energy= -113.816116 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796832364034 + One-electron energy = -218.555838635409 + Two-electron energy = 72.877681152915 + Nuclear repulsion energy = 31.881325118460 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080585 -0.879222 -0.000000 -0.005393 0.098624 + 2 h -0.000000 -1.945942 -1.884496 0.000000 -0.047660 0.012598 + 3 c -0.000000 0.016031 -0.966875 -0.000000 -0.007065 -0.065907 + 4 o 0.000000 0.000941 1.300625 0.000000 0.060119 -0.045315 + + string: finished bead 8 energy= -113.796832 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.775167016607 + One-electron energy = -218.457913926437 + Two-electron energy = 72.843645182743 + Nuclear repulsion energy = 31.839101727087 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075198 -0.680713 -0.000000 -0.013635 0.108457 + 2 h 0.000000 -1.946047 -1.884512 -0.000000 -0.045861 0.012741 + 3 c -0.000000 0.016278 -0.979629 0.000000 -0.011167 -0.073755 + 4 o 0.000000 0.004769 1.304783 -0.000000 0.070662 -0.047444 + + string: finished bead 9 energy= -113.775167 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752329914371 + One-electron energy = -218.279288519666 + Two-electron energy = 72.761785565356 + Nuclear repulsion energy = 31.765173039939 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056488 -0.488982 -0.000000 -0.018835 0.110800 + 2 h -0.000000 -1.946291 -1.884856 0.000000 -0.041548 0.012183 + 3 c -0.000000 0.011222 -0.994951 0.000000 -0.015686 -0.076500 + 4 o 0.000000 0.009982 1.310490 -0.000000 0.076069 -0.046483 + + string: finished bead 10 energy= -113.752330 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.730110760368 + One-electron energy = -218.036146938951 + Two-electron energy = 72.636414121092 + Nuclear repulsion energy = 31.669622057491 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.032028 -0.311301 -0.000000 -0.018671 0.101050 + 2 h 0.000000 -1.946458 -1.885023 -0.000000 -0.034214 0.010742 + 3 c -0.000000 0.003224 -1.016804 0.000000 -0.018663 -0.070171 + 4 o 0.000000 0.023808 1.312763 -0.000000 0.071549 -0.041621 + + string: finished bead 11 energy= -113.730111 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711900704586 + One-electron energy = -217.762774036208 + Two-electron energy = 72.480101493265 + Nuclear repulsion energy = 31.570771838357 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009034 -0.157300 0.000000 -0.012077 0.074237 + 2 h -0.000000 -1.946577 -1.885099 -0.000000 -0.023649 0.008030 + 3 c 0.000000 -0.005692 -1.048095 0.000000 -0.016574 -0.051012 + 4 o 0.000000 0.051831 1.306561 -0.000000 0.052300 -0.031254 + + string: finished bead 12 energy= -113.711901 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701336449502 + One-electron energy = -217.500148538448 + Two-electron energy = 72.311874383147 + Nuclear repulsion energy = 31.486937705799 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.992244 -0.028977 0.000000 -0.001571 0.030827 + 2 h -0.000000 -1.946687 -1.884947 0.000000 -0.010565 0.003913 + 3 c -0.000000 -0.014229 -1.088602 -0.000000 -0.007200 -0.020508 + 4 o 0.000000 0.094808 1.289768 -0.000000 0.019337 -0.014232 + + string: finished bead 13 energy= -113.701336 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700339706704 + One-electron energy = -217.298412220699 + Two-electron energy = 72.161894380555 + Nuclear repulsion energy = 31.436178133440 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.979286 0.087129 -0.000000 0.006612 -0.018094 + 2 h -0.000000 -1.947113 -1.884627 -0.000000 0.003394 -0.000874 + 3 c -0.000000 -0.023729 -1.133001 0.000000 0.006212 0.011964 + 4 o 0.000000 0.143741 1.265772 -0.000000 -0.016219 0.007005 + + string: finished bead 14 energy= -113.700340 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707980847759 + One-electron energy = -217.190456089574 + Two-electron energy = 72.058970638628 + Nuclear repulsion energy = 31.423504603187 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.971319 0.207765 0.000000 0.007569 -0.055665 + 2 h -0.000000 -1.947406 -1.884613 0.000000 0.015302 -0.005162 + 3 c -0.000000 -0.031424 -1.175161 -0.000000 0.016685 0.035127 + 4 o 0.000000 0.189954 1.239367 0.000000 -0.039557 0.025700 + + string: finished bead 15 energy= -113.707981 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720860209872 + One-electron energy = -217.163900583881 + Two-electron energy = 72.006870169330 + Nuclear repulsion energy = 31.436170204679 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.966867 0.341346 0.000000 -0.000424 -0.072643 + 2 h 0.000000 -1.947773 -1.884392 -0.000000 0.023756 -0.007998 + 3 c -0.000000 -0.035846 -1.213549 -0.000000 0.019540 0.044200 + 4 o 0.000000 0.226137 1.213412 -0.000000 -0.042872 0.036441 + + string: finished bead 16 energy= -113.720860 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735213978431 + One-electron energy = -217.170119870997 + Two-electron energy = 71.986277701591 + Nuclear repulsion energy = 31.448628190975 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.967753 0.496821 0.000000 -0.013146 -0.071717 + 2 h 0.000000 -1.948108 -1.883842 0.000000 0.027777 -0.009381 + 3 c 0.000000 -0.034486 -1.245932 -0.000000 0.015888 0.042742 + 4 o -0.000000 0.243161 1.190649 0.000000 -0.030519 0.038356 + + string: finished bead 17 energy= -113.735214 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748154326292 + One-electron energy = -217.163602661157 + Two-electron energy = 71.974543503714 + Nuclear repulsion energy = 31.440904831151 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.975483 0.659043 -0.000000 -0.021415 -0.063222 + 2 h -0.000000 -1.948901 -1.879916 0.000000 0.027382 -0.009488 + 3 c 0.000000 -0.025488 -1.273120 0.000000 0.010721 0.037117 + 4 o 0.000000 0.241653 1.169110 -0.000000 -0.016688 0.035593 + + string: finished bead 18 energy= -113.748154 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758868603920 + One-electron energy = -217.134263128182 + Two-electron energy = 71.960987002771 + Nuclear repulsion energy = 31.414407521492 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.993543 0.792829 0.000000 -0.021629 -0.054072 + 2 h 0.000000 -1.949269 -1.878025 -0.000000 0.024500 -0.008536 + 3 c -0.000000 -0.008412 -1.312245 0.000000 0.007134 0.031097 + 4 o 0.000000 0.240469 1.131477 0.000000 -0.010004 0.031511 + + string: finished bead 19 energy= -113.758869 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767643379763 + One-electron energy = -217.085523429235 + Two-electron energy = 71.942077677969 + Nuclear repulsion energy = 31.375802371502 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.003065 0.923588 0.000000 -0.017215 -0.044701 + 2 h 0.000000 -1.949460 -1.877647 -0.000000 0.020379 -0.006962 + 3 c -0.000000 0.010903 -1.352518 0.000000 0.004901 0.025444 + 4 o -0.000000 0.232292 1.091409 -0.000000 -0.008066 0.026219 + + string: finished bead 20 energy= -113.767643 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774537423364 + One-electron energy = -217.012834207711 + Two-electron energy = 71.913530440931 + Nuclear repulsion energy = 31.324766343416 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.002244 1.055556 0.000000 -0.011705 -0.034505 + 2 h 0.000000 -1.949606 -1.877316 0.000000 0.015678 -0.005180 + 3 c -0.000000 0.031052 -1.392120 0.000000 0.003259 0.019812 + 4 o -0.000000 0.223447 1.051894 -0.000000 -0.007232 0.019873 + + string: finished bead 21 energy= -113.774537 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779478172039 + One-electron energy = -216.909473730390 + Two-electron energy = 71.871527093749 + Nuclear repulsion energy = 31.258468464601 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.990880 1.185366 -0.000000 -0.006728 -0.023606 + 2 h 0.000000 -1.949707 -1.877185 0.000000 0.010850 -0.003184 + 3 c -0.000000 0.051491 -1.433400 -0.000000 0.001936 0.013712 + 4 o -0.000000 0.216862 1.011709 0.000000 -0.006059 0.013078 + + string: finished bead 22 energy= -113.779478 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 73.9s + + + Starting SCF solution at 73.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782483622068 + One-electron energy = -216.761413056403 + Two-electron energy = 71.809439557408 + Nuclear repulsion energy = 31.169489876928 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.969832 1.316052 -0.000000 -0.002716 -0.012098 + 2 h -0.000000 -1.949760 -1.877160 0.000000 0.005811 -0.001250 + 3 c -0.000000 0.072305 -1.474699 0.000000 0.000833 0.007046 + 4 o 0.000000 0.214306 0.973210 -0.000000 -0.003928 0.006302 + + string: finished bead 23 energy= -113.782484 + + string: sum0,sum0_old= 0.21093497539156431 0.21113580533421059 2 T 0.10000000000000002 2 + string: gmax,grms,xrms,xmax= 0.11079962198898929 2.7063131914072450E-002 6.9792395594636056E-003 4.4654392909462999E-002 +@zts 19 0.006979 0.044654 -113.8663312 -113.7013364 -113.7835161 -113.7003397 -113.7777063 77.4 + string: Path Energy # 19 + string: 1 -113.86633121957185 + string: 2 -113.86475813740924 + string: 3 -113.86047699479730 + string: 4 -113.85383174759001 + string: 5 -113.84456790200514 + string: 6 -113.83211479560011 + string: 7 -113.81611589166079 + string: 8 -113.79683236403416 + string: 9 -113.77516701660663 + string: 10 -113.75232991437110 + string: 11 -113.73011076036767 + string: 12 -113.71190070458606 + string: 13 -113.70133644950192 + string: 14 -113.70033970670414 + string: 15 -113.70798084775946 + string: 16 -113.72086020987172 + string: 17 -113.73521397843118 + string: 18 -113.74815432629198 + string: 19 -113.75886860391995 + string: 20 -113.76764337976307 + string: 21 -113.77453742336417 + string: 22 -113.77947817203945 + string: 23 -113.78248362206783 + string: 24 -113.78351608545202 + string: iteration # 20 + string: Fixed Point step + string: = 2.9057261423597696E-002 + string: = 2.4374803998664070 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864757049137 + One-electron energy = -218.151189979414 + Two-electron energy = 72.561359536016 + Nuclear repulsion energy = 31.725073394261 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.831520 -1.887450 -0.000000 0.008241 0.011538 + 2 h 0.000000 -1.790491 -2.043140 0.000000 -0.016154 -0.003984 + 3 c -0.000000 -0.002105 -0.935253 -0.000000 -0.000220 -0.006807 + 4 o -0.000000 0.000252 1.306287 0.000000 0.008132 -0.000746 + + string: finished bead 2 energy= -113.864757 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860350836092 + One-electron energy = -218.211365097782 + Two-electron energy = 72.605172198998 + Nuclear repulsion energy = 31.745842062692 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.897500 -1.766488 -0.000000 0.015106 0.022471 + 2 h 0.000000 -1.857844 -2.016179 0.000000 -0.031905 -0.004752 + 3 c -0.000000 -0.001993 -0.935426 -0.000000 0.003596 -0.005273 + 4 o -0.000000 0.002725 1.300299 -0.000000 0.013203 -0.012446 + + string: finished bead 3 energy= -113.860351 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853849004304 + One-electron energy = -218.304376516825 + Two-electron energy = 72.667955066469 + Nuclear repulsion energy = 31.782572446053 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.951178 -1.643720 0.000000 0.019074 0.034119 + 2 h 0.000000 -1.917197 -1.962738 0.000000 -0.042076 -0.001021 + 3 c -0.000000 -0.001911 -0.935700 0.000000 0.005644 -0.010356 + 4 o -0.000000 0.003280 1.297477 -0.000000 0.017359 -0.022741 + + string: finished bead 4 energy= -113.853849 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.845369879906 + One-electron energy = -218.371854047696 + Two-electron energy = 72.722168906646 + Nuclear repulsion energy = 31.804315261144 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.000807 -1.499555 0.000000 0.019650 0.047721 + 2 h -0.000000 -1.949111 -1.912751 -0.000000 -0.046540 0.004639 + 3 c 0.000000 0.000061 -0.940499 0.000000 0.003612 -0.024191 + 4 o -0.000000 0.003097 1.297002 -0.000000 0.023279 -0.028169 + + string: finished bead 5 energy= -113.845370 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.834059080586 + One-electron energy = -218.440954735426 + Two-electron energy = 72.778353577626 + Nuclear repulsion energy = 31.828542077214 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.039102 -1.332063 0.000000 0.015451 0.063503 + 2 h -0.000000 -1.965209 -1.881045 -0.000000 -0.048843 0.009174 + 3 c 0.000000 0.003339 -0.948793 0.000000 0.001494 -0.039815 + 4 o 0.000000 0.003325 1.295976 -0.000000 0.031898 -0.032861 + + string: finished bead 6 energy= -113.834059 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.819018604861 + One-electron energy = -218.495068849608 + Two-electron energy = 72.826659298250 + Nuclear repulsion energy = 31.849390946498 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.068465 -1.139916 0.000000 0.007377 0.080183 + 2 h -0.000000 -1.969240 -1.874469 -0.000000 -0.050785 0.011322 + 3 c 0.000000 0.010446 -0.959645 -0.000000 0.000032 -0.053099 + 4 o -0.000000 0.003342 1.293835 0.000000 0.043376 -0.038407 + + string: finished bead 7 energy= -113.819019 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.800436487463 + One-electron energy = -218.519769965246 + Two-electron energy = 72.858204362705 + Nuclear repulsion energy = 31.861129115078 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080768 -0.937956 -0.000000 -0.001859 0.095355 + 2 h -0.000000 -1.971457 -1.873155 0.000000 -0.051093 0.012451 + 3 c 0.000000 0.013108 -0.970420 -0.000000 -0.003061 -0.063288 + 4 o 0.000000 0.003333 1.293729 0.000000 0.056013 -0.044518 + + string: finished bead 8 energy= -113.800436 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779392723470 + One-electron energy = -218.474965687589 + Two-electron energy = 72.850761570797 + Nuclear repulsion energy = 31.844811393322 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.077875 -0.744383 -0.000000 -0.010252 0.106614 + 2 h -0.000000 -1.973033 -1.873868 -0.000000 -0.049417 0.012790 + 3 c -0.000000 0.011973 -0.984704 0.000000 -0.007721 -0.070381 + 4 o 0.000000 0.008968 1.293644 -0.000000 0.067390 -0.049023 + + string: finished bead 9 energy= -113.779393 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.757113974621 + One-electron energy = -218.333124469710 + Two-electron energy = 72.788464348099 + Nuclear repulsion energy = 31.787546146990 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.067705 -0.577301 -0.000000 -0.015804 0.111276 + 2 h 0.000000 -1.973682 -1.873761 0.000000 -0.045277 0.012595 + 3 c -0.000000 0.010319 -1.009603 -0.000000 -0.013150 -0.073982 + 4 o 0.000000 0.032490 1.287933 0.000000 0.074231 -0.049888 + + string: finished bead 10 energy= -113.757114 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734878512129 + One-electron energy = -218.103786828510 + Two-electron energy = 72.673102772716 + Nuclear repulsion energy = 31.695805543664 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.052841 -0.417503 -0.000000 -0.016371 0.105161 + 2 h -0.000000 -1.974231 -1.873701 -0.000000 -0.038452 0.011552 + 3 c -0.000000 0.004765 -1.038893 0.000000 -0.017615 -0.070451 + 4 o 0.000000 0.058808 1.281527 -0.000000 0.072439 -0.046263 + + string: finished bead 11 energy= -113.734879 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.715570971707 + One-electron energy = -217.820647974775 + Two-electron energy = 72.516903252337 + Nuclear repulsion energy = 31.588173750731 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.034776 -0.265431 0.000000 -0.011155 0.082936 + 2 h -0.000000 -1.974393 -1.873827 -0.000000 -0.028493 0.009180 + 3 c 0.000000 -0.004668 -1.071652 0.000000 -0.017413 -0.055599 + 4 o -0.000000 0.087653 1.273687 -0.000000 0.057061 -0.036517 + + string: finished bead 12 energy= -113.715571 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702673189728 + One-electron energy = -217.544285672837 + Two-electron energy = 72.344877072726 + Nuclear repulsion energy = 31.496735410383 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.002587 -0.095377 0.000000 -0.001640 0.041262 + 2 h -0.000000 -1.974710 -1.873977 -0.000000 -0.015027 0.005113 + 3 c 0.000000 -0.023251 -1.096843 0.000000 -0.009133 -0.026868 + 4 o -0.000000 0.100500 1.273779 -0.000000 0.025800 -0.019507 + + string: finished bead 13 energy= -113.702673 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.699822122846 + One-electron energy = -217.330342126779 + Two-electron energy = 72.187470187821 + Nuclear repulsion energy = 31.443049816112 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.963262 0.076357 -0.000000 0.007511 -0.010638 + 2 h -0.000000 -1.974757 -1.873996 -0.000000 0.000304 0.000239 + 3 c 0.000000 -0.044958 -1.120862 0.000000 0.004798 0.007865 + 4 o -0.000000 0.109733 1.273221 -0.000000 -0.012613 0.002535 + + string: finished bead 14 energy= -113.699822 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.706991691053 + One-electron energy = -217.203799579580 + Two-electron energy = 72.070811960081 + Nuclear repulsion energy = 31.425995928446 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.924737 0.250193 0.000000 0.009685 -0.052819 + 2 h 0.000000 -1.974788 -1.874062 0.000000 0.013741 -0.004315 + 3 c -0.000000 -0.063652 -1.142263 -0.000000 0.016316 0.034109 + 4 o 0.000000 0.121052 1.272221 0.000000 -0.039742 0.023025 + + string: finished bead 15 energy= -113.706992 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720384324616 + One-electron energy = -217.196619172335 + Two-electron energy = 72.023024546195 + Nuclear repulsion energy = 31.453210301524 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.890916 0.424272 0.000000 0.000884 -0.072417 + 2 h 0.000000 -1.974622 -1.874128 -0.000000 0.023970 -0.007012 + 3 c -0.000000 -0.076806 -1.165855 -0.000000 0.018932 0.044995 + 4 o 0.000000 0.132162 1.264608 0.000000 -0.043786 0.034434 + + string: finished bead 16 energy= -113.720384 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735224292067 + One-electron energy = -217.219816173448 + Two-electron energy = 72.008561089577 + Nuclear repulsion energy = 31.476030791804 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.871231 0.611268 0.000000 -0.013357 -0.071806 + 2 h -0.000000 -1.974215 -1.871522 0.000000 0.028844 -0.008258 + 3 c 0.000000 -0.079923 -1.184796 -0.000000 0.014383 0.043739 + 4 o -0.000000 0.132798 1.257108 0.000000 -0.029869 0.036324 + + string: finished bead 17 energy= -113.735224 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747949829865 + One-electron energy = -217.234625801628 + Two-electron energy = 72.006828081841 + Nuclear repulsion energy = 31.479847889921 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.871788 0.767748 -0.000000 -0.022525 -0.063701 + 2 h -0.000000 -1.974614 -1.870529 0.000000 0.028695 -0.007987 + 3 c 0.000000 -0.070001 -1.216319 0.000000 0.009494 0.038130 + 4 o -0.000000 0.129386 1.230502 -0.000000 -0.015664 0.033557 + + string: finished bead 18 energy= -113.747950 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758135041243 + One-electron energy = -217.223262701219 + Two-electron energy = 72.002326150244 + Nuclear repulsion energy = 31.462801509732 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.886656 0.886365 -0.000000 -0.021787 -0.055718 + 2 h 0.000000 -1.975403 -1.864584 -0.000000 0.026405 -0.006174 + 3 c 0.000000 -0.051723 -1.259338 0.000000 0.006839 0.032102 + 4 o 0.000000 0.127954 1.188022 0.000000 -0.011457 0.029790 + + string: finished bead 19 energy= -113.758135 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.766980362151 + One-electron energy = -217.151016005788 + Two-electron energy = 71.973009620213 + Nuclear repulsion energy = 31.411026023424 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.899089 1.011353 0.000000 -0.015579 -0.046667 + 2 h 0.000000 -1.977112 -1.859529 -0.000000 0.022055 -0.004518 + 3 c -0.000000 -0.031099 -1.299958 0.000000 0.005391 0.026017 + 4 o -0.000000 0.123565 1.147336 -0.000000 -0.011867 0.025169 + + string: finished bead 20 energy= -113.766980 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774131229457 + One-electron energy = -217.066428134397 + Two-electron energy = 71.939031175353 + Nuclear repulsion energy = 31.353265729587 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.903317 1.141895 0.000000 -0.009779 -0.036001 + 2 h 0.000000 -1.978584 -1.855444 0.000000 0.017066 -0.003161 + 3 c 0.000000 -0.010071 -1.338156 0.000000 0.003784 0.020329 + 4 o -0.000000 0.122429 1.108177 -0.000000 -0.011072 0.018834 + + string: finished bead 21 energy= -113.774131 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779250278266 + One-electron energy = -216.955513099088 + Two-electron energy = 71.893346335707 + Nuclear repulsion energy = 31.282916485115 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.898636 1.267709 -0.000000 -0.005532 -0.024652 + 2 h 0.000000 -1.979822 -1.850867 0.000000 0.012107 -0.001591 + 3 c -0.000000 0.011226 -1.378912 -0.000000 0.002253 0.014016 + 4 o -0.000000 0.125987 1.067807 0.000000 -0.008828 0.012227 + + string: finished bead 22 energy= -113.779250 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 77.4s + + + Starting SCF solution at 77.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782421798387 + One-electron energy = -216.787645761507 + Two-electron energy = 71.821776656439 + Nuclear repulsion energy = 31.183447306681 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.882747 1.400155 -0.000000 -0.002501 -0.012631 + 2 h -0.000000 -1.980713 -1.847880 0.000000 0.006613 -0.000342 + 3 c -0.000000 0.033220 -1.417829 -0.000000 0.000862 0.006996 + 4 o 0.000000 0.132423 1.031723 0.000000 -0.004974 0.005977 + + string: finished bead 23 energy= -113.782422 + + string: sum0,sum0_old= 0.21266891956012887 0.21093497539156431 1 F 5.0000000000000010E-002 3 + string: s=g + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864760277623 + One-electron energy = -218.207468564528 + Two-electron energy = 72.589779948787 + Nuclear repulsion energy = 31.752928338118 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.835009 -1.884406 0.000000 0.008112 0.011934 + 2 h -0.000000 -1.789909 -2.025668 0.000000 -0.015206 -0.001661 + 3 c -0.000000 0.001519 -0.934361 -0.000000 -0.000037 -0.007726 + 4 o -0.000000 0.000041 1.306248 -0.000000 0.007131 -0.002546 + + string: finished bead 2 energy= -113.864760 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860480127987 + One-electron energy = -218.263485291491 + Two-electron energy = 72.633700756480 + Nuclear repulsion energy = 31.769304407024 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.903212 -1.754939 0.000000 0.014715 0.023361 + 2 h -0.000000 -1.846472 -1.987812 0.000000 -0.027885 -0.000021 + 3 c -0.000000 0.001682 -0.934544 -0.000000 0.001029 -0.011803 + 4 o -0.000000 0.000365 1.303750 -0.000000 0.012141 -0.011537 + + string: finished bead 3 energy= -113.860480 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853826828989 + One-electron energy = -218.373032197831 + Two-electron energy = 72.705491829367 + Nuclear repulsion energy = 31.813713539474 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.959149 -1.616191 0.000000 0.017799 0.036323 + 2 h -0.000000 -1.892549 -1.940451 0.000000 -0.036175 0.003870 + 3 c 0.000000 0.001640 -0.934667 -0.000000 0.000702 -0.018957 + 4 o -0.000000 0.000606 1.302453 -0.000000 0.017675 -0.021237 + + string: finished bead 4 energy= -113.853827 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844534636682 + One-electron energy = -218.476142367323 + Two-electron energy = 72.776400053155 + Nuclear repulsion energy = 31.855207677485 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006119 -1.455433 0.000000 0.016627 0.051532 + 2 h -0.000000 -1.921571 -1.904265 -0.000000 -0.041238 0.007807 + 3 c 0.000000 0.002739 -0.937476 -0.000000 -0.000850 -0.030325 + 4 o 0.000000 0.000489 1.302316 0.000000 0.025460 -0.029014 + + string: finished bead 5 energy= -113.844535 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832045571668 + One-electron energy = -218.553351304518 + Two-electron energy = 72.835814514508 + Nuclear repulsion energy = 31.885491218342 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044415 -1.273308 -0.000000 0.011425 0.068141 + 2 h -0.000000 -1.936277 -1.886684 -0.000000 -0.044794 0.010454 + 3 c 0.000000 0.007132 -0.943706 0.000000 -0.002377 -0.042976 + 4 o 0.000000 0.000377 1.301932 0.000000 0.035746 -0.035619 + + string: finished bead 6 energy= -113.832046 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.816008018329 + One-electron energy = -218.586683870891 + Two-electron energy = 72.873600999638 + Nuclear repulsion energy = 31.897074852923 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072587 -1.075222 0.000000 0.003431 0.084538 + 2 h -0.000000 -1.939834 -1.884070 -0.000000 -0.047072 0.011844 + 3 c 0.000000 0.014633 -0.953131 -0.000000 -0.004259 -0.055138 + 4 o 0.000000 0.000641 1.301524 0.000000 0.047901 -0.041244 + + string: finished bead 7 energy= -113.816008 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796716385251 + One-electron energy = -218.559701059922 + Two-electron energy = 72.879558465908 + Nuclear repulsion energy = 31.883426208763 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081812 -0.875126 -0.000000 -0.005636 0.098751 + 2 h -0.000000 -1.942552 -1.885556 0.000000 -0.047458 0.012588 + 3 c -0.000000 0.017588 -0.966000 -0.000000 -0.007233 -0.065959 + 4 o 0.000000 0.001010 1.301555 0.000000 0.060327 -0.045380 + + string: finished bead 8 energy= -113.796716 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.775106322596 + One-electron energy = -218.457237830722 + Two-electron energy = 72.843302945159 + Nuclear repulsion energy = 31.838828562967 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075391 -0.677416 -0.000000 -0.013821 0.108488 + 2 h 0.000000 -1.943689 -1.885411 -0.000000 -0.045674 0.012727 + 3 c -0.000000 0.016969 -0.978774 0.000000 -0.011294 -0.073946 + 4 o 0.000000 0.004033 1.305880 -0.000000 0.070788 -0.047269 + + string: finished bead 9 energy= -113.775106 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752316413342 + One-electron energy = -218.276513839727 + Two-electron energy = 72.760476931288 + Nuclear repulsion energy = 31.763720495098 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056164 -0.483599 -0.000000 -0.019036 0.110762 + 2 h -0.000000 -1.943644 -1.885688 0.000000 -0.041399 0.012140 + 3 c -0.000000 0.011807 -0.992826 0.000000 -0.015732 -0.076748 + 4 o 0.000000 0.007557 1.312920 -0.000000 0.076167 -0.046154 + + string: finished bead 10 energy= -113.752316 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.730081458895 + One-electron energy = -218.033009903219 + Two-electron energy = 72.634853237497 + Nuclear repulsion energy = 31.668075206827 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.032241 -0.307345 -0.000000 -0.018801 0.100977 + 2 h 0.000000 -1.943768 -1.885793 -0.000000 -0.034077 0.010715 + 3 c -0.000000 0.004368 -1.015420 0.000000 -0.018707 -0.070354 + 4 o 0.000000 0.022738 1.314475 0.000000 0.071586 -0.041337 + + string: finished bead 11 energy= -113.730081 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711907346970 + One-electron energy = -217.761843789854 + Two-electron energy = 72.479605444715 + Nuclear repulsion energy = 31.570330998169 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009945 -0.155467 0.000000 -0.012171 0.074212 + 2 h -0.000000 -1.943991 -1.885754 -0.000000 -0.023550 0.008025 + 3 c -0.000000 -0.004059 -1.047461 0.000000 -0.016621 -0.051116 + 4 o 0.000000 0.052208 1.307384 -0.000000 0.052342 -0.031121 + + string: finished bead 12 energy= -113.711907 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701340842113 + One-electron energy = -217.500257082642 + Two-electron energy = 72.311858869938 + Nuclear repulsion energy = 31.487057370591 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.993030 -0.027176 0.000000 -0.001661 0.030814 + 2 h -0.000000 -1.944227 -1.885567 0.000000 -0.010487 0.003911 + 3 c -0.000000 -0.012580 -1.087932 -0.000000 -0.007240 -0.020554 + 4 o 0.000000 0.095171 1.290591 -0.000000 0.019388 -0.014171 + + string: finished bead 13 energy= -113.701341 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700332770910 + One-electron energy = -217.298030179984 + Two-electron energy = 72.161795761089 + Nuclear repulsion energy = 31.435901647985 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.980540 0.087901 -0.000000 0.006526 -0.018001 + 2 h 0.000000 -1.944459 -1.885584 -0.000000 0.003421 -0.000871 + 3 c -0.000000 -0.021655 -1.132772 0.000000 0.006139 0.011843 + 4 o 0.000000 0.144704 1.266167 0.000000 -0.016086 0.007028 + + string: finished bead 14 energy= -113.700333 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707931176110 + One-electron energy = -217.189515875119 + Two-electron energy = 72.058682743951 + Nuclear repulsion energy = 31.422901955058 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.973746 0.206659 0.000000 0.007507 -0.055543 + 2 h -0.000000 -1.944615 -1.885354 0.000000 0.015293 -0.005157 + 3 c -0.000000 -0.028782 -1.175533 -0.000000 0.016618 0.034990 + 4 o 0.000000 0.192486 1.239071 0.000000 -0.039418 0.025710 + + string: finished bead 15 energy= -113.707931 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720801701863 + One-electron energy = -217.160786763535 + Two-electron energy = 72.005558920987 + Nuclear repulsion energy = 31.434426140685 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.968559 0.342423 0.000000 -0.000339 -0.072617 + 2 h 0.000000 -1.944803 -1.885147 -0.000000 0.023711 -0.007994 + 3 c -0.000000 -0.033234 -1.212954 0.000000 0.019519 0.044107 + 4 o 0.000000 0.227265 1.214288 -0.000000 -0.042891 0.036503 + + string: finished bead 16 energy= -113.720802 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735215675160 + One-electron energy = -217.165082127803 + Two-electron energy = 71.983979599308 + Nuclear repulsion energy = 31.445886853335 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.967917 0.501382 0.000000 -0.012925 -0.071756 + 2 h 0.000000 -1.944920 -1.884875 0.000000 0.027714 -0.009361 + 3 c 0.000000 -0.032008 -1.244260 -0.000000 0.015876 0.042657 + 4 o -0.000000 0.242128 1.192919 0.000000 -0.030665 0.038460 + + string: finished bead 17 energy= -113.735216 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748178573652 + One-electron energy = -217.157309329914 + Two-electron energy = 71.971668415678 + Nuclear repulsion energy = 31.437462340584 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.976363 0.663136 -0.000000 -0.021145 -0.063258 + 2 h -0.000000 -1.945811 -1.880399 0.000000 0.027306 -0.009487 + 3 c 0.000000 -0.022835 -1.271514 0.000000 0.010720 0.037006 + 4 o 0.000000 0.241628 1.171237 -0.000000 -0.016881 0.035739 + + string: finished bead 18 energy= -113.748179 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758901509317 + One-electron energy = -217.128472795423 + Two-electron energy = 71.958293542292 + Nuclear repulsion energy = 31.411277743814 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.992217 0.800769 0.000000 -0.021459 -0.054068 + 2 h 0.000000 -1.946739 -1.877284 -0.000000 0.024420 -0.008556 + 3 c -0.000000 -0.006620 -1.308090 0.000000 0.007091 0.031002 + 4 o 0.000000 0.238455 1.136240 0.000000 -0.010051 0.031622 + + string: finished bead 19 energy= -113.758902 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767676101719 + One-electron energy = -217.081554102544 + Two-electron energy = 71.940188475690 + Nuclear repulsion energy = 31.373689525134 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.007264 0.923438 0.000000 -0.017313 -0.044618 + 2 h 0.000000 -1.946848 -1.877040 -0.000000 0.020297 -0.007044 + 3 c -0.000000 0.013887 -1.352451 0.000000 0.004880 0.025359 + 4 o -0.000000 0.236694 1.091523 0.000000 -0.007865 0.026304 + + string: finished bead 20 energy= -113.767676 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774556779666 + One-electron energy = -217.009373147616 + Two-electron energy = 71.911867012199 + Nuclear repulsion energy = 31.322949355751 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.006272 1.055407 -0.000000 -0.011830 -0.034443 + 2 h 0.000000 -1.946942 -1.876768 0.000000 0.015609 -0.005252 + 3 c -0.000000 0.034021 -1.392041 -0.000000 0.003235 0.019730 + 4 o -0.000000 0.227678 1.052045 0.000000 -0.007013 0.019964 + + string: finished bead 21 energy= -113.774557 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779487188912 + One-electron energy = -216.906529976336 + Two-electron energy = 71.870114983139 + Nuclear repulsion energy = 31.256927804285 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.994623 1.185389 -0.000000 -0.006809 -0.023571 + 2 h 0.000000 -1.946991 -1.876716 0.000000 0.010787 -0.003241 + 3 c -0.000000 0.054447 -1.433203 0.000000 0.001930 0.013654 + 4 o -0.000000 0.220710 1.011982 0.000000 -0.005908 0.013159 + + string: finished bead 22 energy= -113.779487 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.2s + + + Starting SCF solution at 81.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782486327136 + One-electron energy = -216.759744842228 + Two-electron energy = 71.808643560789 + Nuclear repulsion energy = 31.168614954304 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974310 1.315106 -0.000000 -0.002741 -0.012080 + 2 h -0.000000 -1.947110 -1.876387 0.000000 0.005765 -0.001284 + 3 c -0.000000 0.075268 -1.474824 0.000000 0.000846 0.007024 + 4 o 0.000000 0.218659 0.973064 -0.000000 -0.003870 0.006340 + + string: finished bead 23 energy= -113.782486 + + string: sum0,sum0_old= 0.21100834291363468 0.21093497539156431 2 F 2.5000000000000005E-002 3 + string: gmax,grms,xrms,xmax= 0.11076150227991777 2.7067838061784859E-002 2.5252806391357304E-003 2.0381289346805082E-002 + string: switching to damped Verlet, stepsize= 0.10000000000000002 +@zts 20 0.002525 0.020381 -113.8663312 -113.7013408 -113.7835161 -113.7003328 -113.7776891 84.9 + string: Path Energy # 20 + string: 1 -113.86633121957185 + string: 2 -113.86476027762266 + string: 3 -113.86048012798665 + string: 4 -113.85382682898931 + string: 5 -113.84453463668250 + string: 6 -113.83204557166803 + string: 7 -113.81600801832941 + string: 8 -113.79671638525149 + string: 9 -113.77510632259643 + string: 10 -113.75231641334150 + string: 11 -113.73008145889537 + string: 12 -113.71190734697049 + string: 13 -113.70134084211298 + string: 14 -113.70033277091031 + string: 15 -113.70793117611001 + string: 16 -113.72080170186322 + string: 17 -113.73521567515994 + string: 18 -113.74817857365187 + string: 19 -113.75890150931681 + string: 20 -113.76767610171945 + string: 21 -113.77455677966573 + string: 22 -113.77948718891219 + string: 23 -113.78248632713604 + string: 24 -113.78351608545202 + string: iteration # 21 + string: Damped Verlet step, stepsize= 0.10000000000000002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864760858462 + One-electron energy = -218.207480332047 + Two-electron energy = 72.589780598652 + Nuclear repulsion energy = 31.752938874933 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834992 -1.884432 0.000000 0.008110 0.011931 + 2 h -0.000000 -1.789901 -2.025669 0.000000 -0.015203 -0.001661 + 3 c -0.000000 0.001519 -0.934361 -0.000000 -0.000037 -0.007724 + 4 o -0.000000 0.000041 1.306248 -0.000000 0.007130 -0.002546 + + string: finished bead 2 energy= -113.864761 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860483144277 + One-electron energy = -218.263457002751 + Two-electron energy = 72.633673570267 + Nuclear repulsion energy = 31.769300288207 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.903176 -1.755008 0.000000 0.014710 0.023354 + 2 h -0.000000 -1.846441 -1.987832 0.000000 -0.027878 -0.000021 + 3 c -0.000000 0.001682 -0.934543 -0.000000 0.001028 -0.011800 + 4 o -0.000000 0.000365 1.303752 -0.000000 0.012139 -0.011533 + + string: finished bead 3 energy= -113.860483 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853832637105 + One-electron energy = -218.372957835181 + Two-electron energy = 72.705437524899 + Nuclear repulsion energy = 31.813687673177 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.959108 -1.616293 0.000000 0.017795 0.036312 + 2 h -0.000000 -1.892515 -1.940485 0.000000 -0.036169 0.003868 + 3 c 0.000000 0.001640 -0.934667 -0.000000 0.000702 -0.018949 + 4 o -0.000000 0.000606 1.302454 -0.000000 0.017671 -0.021231 + + string: finished bead 4 energy= -113.853833 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844541477019 + One-electron energy = -218.476082859246 + Two-electron energy = 72.776353652029 + Nuclear repulsion energy = 31.855187730198 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006089 -1.455536 0.000000 0.016627 0.051520 + 2 h -0.000000 -1.921553 -1.904288 -0.000000 -0.041234 0.007804 + 3 c 0.000000 0.002738 -0.937474 -0.000000 -0.000848 -0.030313 + 4 o 0.000000 0.000489 1.302316 0.000000 0.025455 -0.029011 + + string: finished bead 5 energy= -113.844541 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832052597654 + One-electron energy = -218.553317682601 + Two-electron energy = 72.835782982384 + Nuclear repulsion energy = 31.885482102564 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044395 -1.273400 -0.000000 0.011426 0.068131 + 2 h -0.000000 -1.936269 -1.886693 -0.000000 -0.044792 0.010453 + 3 c 0.000000 0.007130 -0.943703 0.000000 -0.002375 -0.042965 + 4 o 0.000000 0.000377 1.301932 0.000000 0.035741 -0.035618 + + string: finished bead 6 energy= -113.832053 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.816009583097 + One-electron energy = -218.586681754533 + Two-electron energy = 72.873597060465 + Nuclear repulsion energy = 31.897075110971 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072194 -1.075240 0.000000 0.003431 0.084536 + 2 h -0.000000 -1.940224 -1.884070 -0.000000 -0.047072 0.011844 + 3 c 0.000000 0.014242 -0.953130 -0.000000 -0.004259 -0.055136 + 4 o 0.000000 0.000250 1.301524 0.000000 0.047900 -0.041244 + + string: finished bead 7 energy= -113.816010 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796700757961 + One-electron energy = -218.559659754982 + Two-electron energy = 72.879559222479 + Nuclear repulsion energy = 31.883399774542 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081027 -0.874975 -0.000000 -0.005645 0.098768 + 2 h -0.000000 -1.943333 -1.885557 0.000000 -0.047456 0.012589 + 3 c -0.000000 0.016807 -0.966011 -0.000000 -0.007238 -0.065983 + 4 o 0.000000 0.000231 1.301558 0.000000 0.060340 -0.045375 + + string: finished bead 8 energy= -113.796701 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.775026253171 + One-electron energy = -218.456671527199 + Two-electron energy = 72.843059525239 + Nuclear repulsion energy = 31.838585748789 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075322 -0.677306 -0.000000 -0.013851 0.108512 + 2 h 0.000000 -1.943689 -1.885997 -0.000000 -0.045661 0.012727 + 3 c -0.000000 0.016950 -0.979410 0.000000 -0.011309 -0.073973 + 4 o 0.000000 0.004046 1.305320 -0.000000 0.070820 -0.047266 + + string: finished bead 9 energy= -113.775026 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752319237083 + One-electron energy = -218.276534902204 + Two-electron energy = 72.760485386204 + Nuclear repulsion energy = 31.763730278918 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056166 -0.484013 -0.000000 -0.019035 0.110759 + 2 h -0.000000 -1.943644 -1.886079 0.000000 -0.041399 0.012140 + 3 c -0.000000 0.011808 -0.993215 0.000000 -0.015730 -0.076745 + 4 o 0.000000 0.007556 1.312529 -0.000000 0.076165 -0.046155 + + string: finished bead 10 energy= -113.752319 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.730083952812 + One-electron energy = -218.033037565854 + Two-electron energy = 72.634867044340 + Nuclear repulsion energy = 31.668086568702 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.032244 -0.307756 -0.000000 -0.018801 0.100975 + 2 h 0.000000 -1.943768 -1.886184 -0.000000 -0.034078 0.010714 + 3 c -0.000000 0.004369 -1.015808 0.000000 -0.018705 -0.070352 + 4 o 0.000000 0.022736 1.314084 -0.000000 0.071584 -0.041338 + + string: finished bead 11 energy= -113.730084 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711915498374 + One-electron energy = -217.761989336971 + Two-electron energy = 72.479690435097 + Nuclear repulsion energy = 31.570383403500 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009957 -0.155939 0.000000 -0.012170 0.074207 + 2 h -0.000000 -1.943991 -1.886145 -0.000000 -0.023554 0.008024 + 3 c -0.000000 -0.004054 -1.047835 0.000000 -0.016607 -0.051105 + 4 o 0.000000 0.052192 1.306997 -0.000000 0.052332 -0.031127 + + string: finished bead 12 energy= -113.711915 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701350361855 + One-electron energy = -217.500688286466 + Two-electron energy = 72.312151232118 + Nuclear repulsion energy = 31.487186692494 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.993058 -0.027771 0.000000 -0.001676 0.030891 + 2 h -0.000000 -1.944226 -1.885958 0.000000 -0.010509 0.003919 + 3 c -0.000000 -0.012566 -1.088258 -0.000000 -0.007261 -0.020606 + 4 o 0.000000 0.095103 1.290227 -0.000000 0.019446 -0.014204 + + string: finished bead 13 energy= -113.701350 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700328905947 + One-electron energy = -217.298234765778 + Two-electron energy = 72.161954578867 + Nuclear repulsion energy = 31.435951280964 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.980553 0.087390 -0.000000 0.006522 -0.017954 + 2 h 0.000000 -1.944459 -1.885975 -0.000000 0.003407 -0.000866 + 3 c -0.000000 -0.021646 -1.133116 0.000000 0.006126 0.011815 + 4 o 0.000000 0.144652 1.265802 0.000000 -0.016054 0.007005 + + string: finished bead 14 energy= -113.700329 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707895304141 + One-electron energy = -217.189804384278 + Two-electron energy = 72.058978708347 + Nuclear repulsion energy = 31.422930371790 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.973770 0.205875 0.000000 0.007522 -0.055451 + 2 h -0.000000 -1.944614 -1.885745 0.000000 0.015257 -0.005145 + 3 c -0.000000 -0.028757 -1.175782 -0.000000 0.016597 0.034941 + 4 o 0.000000 0.192329 1.238770 0.000000 -0.039376 0.025655 + + string: finished bead 15 energy= -113.707895 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720810946321 + One-electron energy = -217.160786671959 + Two-electron energy = 72.005539806734 + Nuclear repulsion energy = 31.434435918903 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.968101 0.342910 0.000000 -0.000330 -0.072621 + 2 h 0.000000 -1.944825 -1.885527 -0.000000 0.023716 -0.007990 + 3 c -0.000000 -0.033387 -1.212981 0.000000 0.019511 0.044114 + 4 o 0.000000 0.226647 1.214318 -0.000000 -0.042897 0.036498 + + string: finished bead 16 energy= -113.720811 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735253692953 + One-electron energy = -217.165114087745 + Two-electron energy = 71.983956584650 + Nuclear repulsion energy = 31.445903810142 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.967256 0.502416 0.000000 -0.012932 -0.071743 + 2 h 0.000000 -1.945140 -1.885047 0.000000 0.027716 -0.009356 + 3 c 0.000000 -0.032326 -1.244146 -0.000000 0.015860 0.042652 + 4 o -0.000000 0.241306 1.193102 0.000000 -0.030645 0.038447 + + string: finished bead 17 energy= -113.735254 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748219141431 + One-electron energy = -217.157320681038 + Two-electron energy = 71.971666844621 + Nuclear repulsion energy = 31.437434694986 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.974533 0.665166 -0.000000 -0.021104 -0.063245 + 2 h -0.000000 -1.945712 -1.881908 0.000000 0.027304 -0.009462 + 3 c 0.000000 -0.023151 -1.271661 0.000000 0.010682 0.036997 + 4 o 0.000000 0.239334 1.171301 -0.000000 -0.016882 0.035710 + + string: finished bead 18 energy= -113.748219 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758941387968 + One-electron energy = -217.128421885184 + Two-electron energy = 71.958280002523 + Nuclear repulsion energy = 31.411200494693 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.989937 0.803610 -0.000000 -0.021402 -0.054051 + 2 h 0.000000 -1.946470 -1.878791 -0.000000 0.024411 -0.008527 + 3 c -0.000000 -0.006821 -1.307891 0.000000 0.007053 0.030987 + 4 o 0.000000 0.235779 1.136675 0.000000 -0.010062 0.031591 + + string: finished bead 19 energy= -113.758941 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767688381354 + One-electron energy = -217.081492131754 + Two-electron energy = 71.940161012092 + Nuclear repulsion energy = 31.373642738308 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005729 0.926384 0.000000 -0.017293 -0.044609 + 2 h 0.000000 -1.947287 -1.875847 -0.000000 0.020292 -0.007033 + 3 c -0.000000 0.013274 -1.350555 0.000000 0.004868 0.025352 + 4 o -0.000000 0.235081 1.093505 0.000000 -0.007867 0.026291 + + string: finished bead 20 energy= -113.767688 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774563666178 + One-electron energy = -217.009297352162 + Two-electron energy = 71.911837432031 + Nuclear repulsion energy = 31.322896253952 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005868 1.056732 -0.000000 -0.011829 -0.034430 + 2 h 0.000000 -1.947333 -1.875596 0.000000 0.015602 -0.005249 + 3 c -0.000000 0.033654 -1.390918 0.000000 0.003234 0.019723 + 4 o -0.000000 0.227279 1.053170 -0.000000 -0.007007 0.019956 + + string: finished bead 21 energy= -113.774564 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779489863902 + One-electron energy = -216.906460360258 + Two-electron energy = 71.870088619565 + Nuclear repulsion energy = 31.256881876792 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.994218 1.186649 -0.000000 -0.006809 -0.023557 + 2 h 0.000000 -1.947382 -1.875543 0.000000 0.010782 -0.003239 + 3 c -0.000000 0.054071 -1.432060 0.000000 0.001932 0.013648 + 4 o -0.000000 0.220318 1.013128 0.000000 -0.005905 0.013148 + + string: finished bead 22 energy= -113.779490 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 84.9s + + + Starting SCF solution at 84.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782487016383 + One-electron energy = -216.759672862740 + Two-electron energy = 71.808615433510 + Nuclear repulsion energy = 31.168570412847 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.973909 1.316327 -0.000000 -0.002741 -0.012073 + 2 h -0.000000 -1.947501 -1.875215 0.000000 0.005762 -0.001284 + 3 c -0.000000 0.074886 -1.473663 0.000000 0.000848 0.007020 + 4 o 0.000000 0.218270 0.974227 -0.000000 -0.003868 0.006336 + + string: finished bead 23 energy= -113.782487 + + string: gmax,grms,xrms,xmax= 0.11075946857048269 2.7065628415790192E-002 6.4840276249376883E-004 9.1410060121572788E-003 + string: switching to fixed point, stepsize= 0.10000000000000002 +@zts 21 0.000648 0.009141 -113.8663312 -113.7013504 -113.7835161 -113.7003289 -113.7776917 87.5 + string: Path Energy # 21 + string: 1 -113.86633121957185 + string: 2 -113.86476085846166 + string: 3 -113.86048314427723 + string: 4 -113.85383263710541 + string: 5 -113.84454147701940 + string: 6 -113.83205259765356 + string: 7 -113.81600958309690 + string: 8 -113.79670075796093 + string: 9 -113.77502625317081 + string: 10 -113.75231923708279 + string: 11 -113.73008395281205 + string: 12 -113.71191549837435 + string: 13 -113.70135036185488 + string: 14 -113.70032890594740 + string: 15 -113.70789530414058 + string: 16 -113.72081094632138 + string: 17 -113.73525369295331 + string: 18 -113.74821914143082 + string: 19 -113.75894138796811 + string: 20 -113.76768838135416 + string: 21 -113.77456366617817 + string: 22 -113.77948986390156 + string: 23 -113.78248701638343 + string: 24 -113.78351608545202 + string: iteration # 22 + string: Fixed Point step + string: = 8.7905788984995528E-003 + string: = 8.7905788984995528E-003 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864765282109 + One-electron energy = -218.219619171540 + Two-electron energy = 72.595514136130 + Nuclear repulsion energy = 31.759339753300 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834849 -1.884247 0.000000 0.008161 0.011917 + 2 h -0.000000 -1.789972 -2.024321 0.000000 -0.015075 -0.001523 + 3 c -0.000000 0.001354 -0.933784 -0.000000 -0.000183 -0.007232 + 4 o -0.000000 0.000038 1.306275 -0.000000 0.007097 -0.003162 + + string: finished bead 2 energy= -113.864765 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860486708980 + One-electron energy = -218.270451639016 + Two-electron energy = 72.637176711777 + Nuclear repulsion energy = 31.772788218259 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.903105 -1.754082 0.000000 0.014737 0.023402 + 2 h -0.000000 -1.846059 -1.985662 0.000000 -0.027575 0.000259 + 3 c -0.000000 0.001436 -0.933965 -0.000000 0.000720 -0.011956 + 4 o -0.000000 0.000308 1.304271 -0.000000 0.012118 -0.011706 + + string: finished bead 3 energy= -113.860487 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853818126463 + One-electron energy = -218.374907457865 + Two-electron energy = 72.706664183611 + Nuclear repulsion energy = 31.814425147790 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.959493 -1.613749 0.000000 0.017709 0.036468 + 2 h -0.000000 -1.891034 -1.939001 -0.000000 -0.035791 0.004142 + 3 c 0.000000 0.001667 -0.934099 -0.000000 0.000358 -0.019596 + 4 o -0.000000 0.000202 1.303376 -0.000000 0.017725 -0.021015 + + string: finished bead 4 energy= -113.853818 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844472476205 + One-electron energy = -218.480286240536 + Two-electron energy = 72.778647796279 + Nuclear repulsion energy = 31.857165968052 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006281 -1.452076 0.000000 0.016407 0.051777 + 2 h -0.000000 -1.919972 -1.903468 -0.000000 -0.040921 0.007975 + 3 c 0.000000 0.002819 -0.936787 -0.000000 -0.001097 -0.030809 + 4 o 0.000000 0.000250 1.303256 0.000000 0.025612 -0.028943 + + string: finished bead 5 energy= -113.844472 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831903920067 + One-electron energy = -218.560890531299 + Two-electron energy = 72.839638162492 + Nuclear repulsion energy = 31.889348448740 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044577 -1.268767 -0.000000 0.011120 0.068446 + 2 h -0.000000 -1.934563 -1.886260 -0.000000 -0.044557 0.010520 + 3 c 0.000000 0.007363 -0.942542 0.000000 -0.002563 -0.043145 + 4 o 0.000000 0.000245 1.303129 0.000000 0.036000 -0.035821 + + string: finished bead 6 energy= -113.831904 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815805896058 + One-electron energy = -218.595340128147 + Two-electron energy = 72.877898368122 + Nuclear repulsion energy = 31.901635863967 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.070569 -1.071936 0.000000 0.003157 0.084826 + 2 h -0.000000 -1.940751 -1.882062 -0.000000 -0.046849 0.011906 + 3 c 0.000000 0.013019 -0.951691 -0.000000 -0.004470 -0.055130 + 4 o 0.000000 0.000513 1.302924 0.000000 0.048161 -0.041603 + + string: finished bead 7 energy= -113.815806 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796455508419 + One-electron energy = -218.566608958549 + Two-electron energy = 72.882951350243 + Nuclear repulsion energy = 31.887202099887 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.079343 -0.871783 -0.000000 -0.005908 0.098994 + 2 h -0.000000 -1.943943 -1.883467 0.000000 -0.047240 0.012629 + 3 c -0.000000 0.015593 -0.964522 -0.000000 -0.007434 -0.065918 + 4 o 0.000000 0.000611 1.303073 0.000000 0.060581 -0.045706 + + string: finished bead 8 energy= -113.796456 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774789442228 + One-electron energy = -218.460598216475 + Two-electron energy = 72.844911348510 + Nuclear repulsion energy = 31.840897425737 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.074212 -0.674515 -0.000000 -0.014038 0.108637 + 2 h 0.000000 -1.943946 -1.883589 -0.000000 -0.045447 0.012755 + 3 c -0.000000 0.016237 -0.977776 0.000000 -0.011500 -0.073923 + 4 o 0.000000 0.005065 1.307084 -0.000000 0.070985 -0.047470 + + string: finished bead 9 energy= -113.774789 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752028070490 + One-electron energy = -218.277308464269 + Two-electron energy = 72.760722829383 + Nuclear repulsion energy = 31.764557564396 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.055278 -0.481169 -0.000000 -0.019131 0.110754 + 2 h -0.000000 -1.943956 -1.883631 0.000000 -0.041170 0.012158 + 3 c -0.000000 0.011176 -0.991794 0.000000 -0.015927 -0.076667 + 4 o 0.000000 0.008788 1.314223 -0.000000 0.076228 -0.046245 + + string: finished bead 10 energy= -113.752028 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729990980495 + One-electron energy = -218.034154504444 + Two-electron energy = 72.635239095874 + Nuclear repulsion energy = 31.668924428076 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.028621 -0.298157 -0.000000 -0.019006 0.100870 + 2 h 0.000000 -1.944052 -1.883776 -0.000000 -0.033929 0.010659 + 3 c -0.000000 0.002100 -1.010231 0.000000 -0.018714 -0.070287 + 4 o 0.000000 0.017229 1.319789 -0.000000 0.071649 -0.041243 + + string: finished bead 11 energy= -113.729991 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711850491549 + One-electron energy = -217.762353828702 + Two-electron energy = 72.479624871538 + Nuclear repulsion energy = 31.570878465615 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006640 -0.147120 0.000000 -0.012306 0.074036 + 2 h -0.000000 -1.944057 -1.883783 -0.000000 -0.023405 0.007981 + 3 c -0.000000 -0.005834 -1.042656 0.000000 -0.016606 -0.051013 + 4 o 0.000000 0.047463 1.312386 0.000000 0.052317 -0.031004 + + string: finished bead 12 energy= -113.711850 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701343056464 + One-electron energy = -217.501398975019 + Two-electron energy = 72.312268721840 + Nuclear repulsion energy = 31.487787196716 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.990863 -0.022315 0.000000 -0.001784 0.030776 + 2 h -0.000000 -1.944395 -1.883592 0.000000 -0.010398 0.003897 + 3 c -0.000000 -0.013684 -1.084411 -0.000000 -0.007262 -0.020538 + 4 o 0.000000 0.092643 1.294242 0.000000 0.019444 -0.014135 + + string: finished bead 13 energy= -113.701343 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700330097468 + One-electron energy = -217.298774056560 + Two-electron energy = 72.162097735815 + Nuclear repulsion energy = 31.436346223278 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.979730 0.090491 -0.000000 0.006411 -0.017961 + 2 h 0.000000 -1.944453 -1.883525 -0.000000 0.003464 -0.000883 + 3 c -0.000000 -0.022016 -1.130132 0.000000 0.006091 0.011811 + 4 o 0.000000 0.144188 1.268866 0.000000 -0.015966 0.007033 + + string: finished bead 14 energy= -113.700330 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707872741511 + One-electron energy = -217.189675230505 + Two-electron energy = 72.058937126462 + Nuclear repulsion energy = 31.422865362532 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974089 0.206829 0.000000 0.007429 -0.055401 + 2 h -0.000000 -1.944612 -1.883457 0.000000 0.015281 -0.005159 + 3 c -0.000000 -0.028723 -1.173789 -0.000000 0.016547 0.034881 + 4 o 0.000000 0.193239 1.240734 0.000000 -0.039257 0.025679 + + string: finished bead 15 energy= -113.707873 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720739503907 + One-electron energy = -217.159132333497 + Two-electron energy = 72.004932827725 + Nuclear repulsion energy = 31.433460001865 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.969911 0.341369 0.000000 -0.000315 -0.072585 + 2 h 0.000000 -1.944875 -1.883349 -0.000000 0.023684 -0.008018 + 3 c -0.000000 -0.032952 -1.211995 0.000000 0.019514 0.044047 + 4 o 0.000000 0.229021 1.215102 -0.000000 -0.042884 0.036556 + + string: finished bead 16 energy= -113.720740 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735152548925 + One-electron energy = -217.161428431743 + Two-electron energy = 71.982435360450 + Nuclear repulsion energy = 31.443840522369 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.970240 0.499043 0.000000 -0.012749 -0.071800 + 2 h 0.000000 -1.945196 -1.882953 0.000000 0.027653 -0.009400 + 3 c 0.000000 -0.031624 -1.243869 -0.000000 0.015950 0.042614 + 4 o -0.000000 0.244705 1.193107 0.000000 -0.030854 0.038586 + + string: finished bead 17 energy= -113.735153 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748135893239 + One-electron energy = -217.152281098116 + Two-electron energy = 71.969433237395 + Nuclear repulsion energy = 31.434711967481 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.978379 0.659986 -0.000000 -0.020890 -0.063319 + 2 h -0.000000 -1.945484 -1.881295 0.000000 0.027252 -0.009532 + 3 c 0.000000 -0.022175 -1.272976 0.000000 0.010770 0.036966 + 4 o 0.000000 0.243507 1.169763 -0.000000 -0.017132 0.035885 + + string: finished bead 18 energy= -113.748136 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758911350272 + One-electron energy = -217.123081414471 + Two-electron energy = 71.955830752171 + Nuclear repulsion energy = 31.408339312027 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.992420 0.800729 0.000000 -0.021244 -0.054066 + 2 h 0.000000 -1.946018 -1.879592 -0.000000 0.024352 -0.008623 + 3 c -0.000000 -0.006080 -1.309017 0.000000 0.007061 0.030963 + 4 o 0.000000 0.238238 1.135533 0.000000 -0.010168 0.031725 + + string: finished bead 19 energy= -113.758911 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767686160520 + One-electron energy = -217.076129462522 + Two-electron energy = 71.937688393203 + Nuclear repulsion energy = 31.370754908799 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005251 0.928487 0.000000 -0.017122 -0.044598 + 2 h 0.000000 -1.946903 -1.876438 -0.000000 0.020235 -0.007119 + 3 c -0.000000 0.013383 -1.349335 0.000000 0.004816 0.025325 + 4 o -0.000000 0.234312 1.094960 0.000000 -0.007929 0.026392 + + string: finished bead 20 energy= -113.767686 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774574679979 + One-electron energy = -217.004255461862 + Two-electron energy = 71.909515747740 + Nuclear repulsion energy = 31.320165034143 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.008562 1.054792 0.000000 -0.011725 -0.034375 + 2 h 0.000000 -1.947328 -1.875463 0.000000 0.015530 -0.005343 + 3 c -0.000000 0.034084 -1.391644 0.000000 0.003219 0.019675 + 4 o -0.000000 0.229782 1.052423 -0.000000 -0.007024 0.020042 + + string: finished bead 21 energy= -113.774575 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779497561798 + One-electron energy = -216.902183155688 + Two-electron energy = 71.868108843096 + Nuclear repulsion energy = 31.254576750794 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.997248 1.184413 -0.000000 -0.006735 -0.023512 + 2 h 0.000000 -1.947612 -1.874876 0.000000 0.010710 -0.003317 + 3 c -0.000000 0.054358 -1.432766 0.000000 0.001934 0.013608 + 4 o -0.000000 0.223054 1.012376 0.000000 -0.005909 0.013221 + + string: finished bead 22 energy= -113.779498 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 87.5s + + + Starting SCF solution at 87.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782488077167 + One-electron energy = -216.757235809943 + Two-electron energy = 71.807467142865 + Nuclear repulsion energy = 31.167280589911 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974890 1.316084 -0.000000 -0.002716 -0.012058 + 2 h -0.000000 -1.947686 -1.874698 0.000000 0.005712 -0.001329 + 3 c -0.000000 0.074904 -1.473406 0.000000 0.000858 0.007002 + 4 o 0.000000 0.219101 0.974513 -0.000000 -0.003854 0.006385 + + string: finished bead 23 energy= -113.782488 + + string: reducing stepsize= 5.0000000000000010E-002 + string: sum0,sum0_old= 0.21117840952617045 0.21100834291363468 1 F 5.0000000000000010E-002 1 + string: s=g + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864764706407 + One-electron energy = -218.212505408158 + Two-electron energy = 72.592131357947 + Nuclear repulsion energy = 31.755609343804 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.835537 -1.883962 0.000000 0.008124 0.011921 + 2 h -0.000000 -1.789220 -2.025280 0.000000 -0.015134 -0.001598 + 3 c -0.000000 0.001920 -0.933999 -0.000000 -0.000099 -0.007531 + 4 o -0.000000 0.000077 1.306389 -0.000000 0.007109 -0.002792 + + string: finished bead 2 energy= -113.864765 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860491422243 + One-electron energy = -218.266745975402 + Two-electron energy = 72.635296657925 + Nuclear repulsion energy = 31.770957895235 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.903767 -1.753864 0.000000 0.014709 0.023367 + 2 h -0.000000 -1.845439 -1.987059 0.000000 -0.027726 0.000100 + 3 c -0.000000 0.002036 -0.933948 -0.000000 0.000893 -0.011862 + 4 o -0.000000 0.000149 1.304316 -0.000000 0.012124 -0.011605 + + string: finished bead 3 energy= -113.860491 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853836487170 + One-electron energy = -218.374356697710 + Two-electron energy = 72.706209543245 + Nuclear repulsion energy = 31.814310667296 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.959821 -1.614447 0.000000 0.017739 0.036375 + 2 h -0.000000 -1.891058 -1.940181 -0.000000 -0.035984 0.003982 + 3 c 0.000000 0.002052 -0.934150 -0.000000 0.000552 -0.019212 + 4 o -0.000000 0.000108 1.303106 -0.000000 0.017693 -0.021145 + + string: finished bead 4 energy= -113.853836 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844527745380 + One-electron energy = -218.478260565437 + Two-electron energy = 72.777485303455 + Nuclear repulsion energy = 31.856247516601 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.007344 -1.452980 0.000000 0.016495 0.051627 + 2 h -0.000000 -1.919244 -1.905058 -0.000000 -0.041081 0.007857 + 3 c 0.000000 0.003713 -0.937114 -0.000000 -0.000944 -0.030516 + 4 o 0.000000 -0.000014 1.302772 0.000000 0.025531 -0.028967 + + string: finished bead 5 energy= -113.844528 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832010830713 + One-electron energy = -218.556769297601 + Two-electron energy = 72.837499943523 + Nuclear repulsion energy = 31.887258523364 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.045355 -1.270616 -0.000000 0.011250 0.068257 + 2 h -0.000000 -1.934127 -1.887731 -0.000000 -0.044677 0.010457 + 3 c 0.000000 0.008010 -0.943300 0.000000 -0.002434 -0.043040 + 4 o 0.000000 -0.000131 1.302342 0.000000 0.035861 -0.035674 + + string: finished bead 6 energy= -113.832011 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.6s + + + Starting SCF solution at 90.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815956735375 + One-electron energy = -218.590472138890 + Two-electron energy = 72.875432744788 + Nuclear repulsion energy = 31.899082658728 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.073666 -1.071913 0.000000 0.003221 0.084640 + 2 h -0.000000 -1.937208 -1.885510 -0.000000 -0.046971 0.011818 + 3 c 0.000000 0.015812 -0.952560 -0.000000 -0.004291 -0.055132 + 4 o 0.000000 -0.000054 1.302054 0.000000 0.048041 -0.041326 + + string: finished bead 7 energy= -113.815957 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796654217919 + One-electron energy = -218.562893038822 + Two-electron energy = 72.881075304416 + Nuclear repulsion energy = 31.885163516487 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.082271 -0.872213 -0.000000 -0.005840 0.098825 + 2 h -0.000000 -1.940539 -1.886608 0.000000 -0.047363 0.012560 + 3 c -0.000000 0.018376 -0.965380 -0.000000 -0.007255 -0.065938 + 4 o 0.000000 0.000339 1.302154 0.000000 0.060458 -0.045447 + + string: finished bead 8 energy= -113.796654 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.775052910213 + One-electron energy = -218.459294064287 + Two-electron energy = 72.844250036485 + Nuclear repulsion energy = 31.839991117589 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.076385 -0.675014 -0.000000 -0.014011 0.108515 + 2 h 0.000000 -1.940964 -1.887102 -0.000000 -0.045588 0.012692 + 3 c -0.000000 0.018456 -0.978640 0.000000 -0.011300 -0.073932 + 4 o 0.000000 0.003835 1.306025 -0.000000 0.070898 -0.047275 + + string: finished bead 9 energy= -113.775053 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752135179789 + One-electron energy = -218.276386084059 + Two-electron energy = 72.760349646624 + Nuclear repulsion energy = 31.763901257646 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.057935 -0.484626 -0.000000 -0.019094 0.110751 + 2 h -0.000000 -1.941411 -1.887591 0.000000 -0.041272 0.012144 + 3 c -0.000000 0.013766 -0.995083 0.000000 -0.015839 -0.076716 + 4 o 0.000000 0.010262 1.310845 -0.000000 0.076205 -0.046179 + + string: finished bead 10 energy= -113.752135 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729947096762 + One-electron energy = -218.032566585960 + Two-electron energy = 72.634491027545 + Nuclear repulsion energy = 31.668128461653 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.032165 -0.304191 0.000000 -0.018904 0.100845 + 2 h 0.000000 -1.941703 -1.887878 -0.000000 -0.033961 0.010672 + 3 c -0.000000 0.005176 -1.015573 0.000000 -0.018714 -0.070269 + 4 o 0.000000 0.021512 1.314489 -0.000000 0.071579 -0.041248 + + string: finished bead 11 energy= -113.729947 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711858165010 + One-electron energy = -217.761828079329 + Two-electron energy = 72.479444593865 + Nuclear repulsion energy = 31.570525320453 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.010008 -0.154374 0.000000 -0.012222 0.074074 + 2 h -0.000000 -1.942280 -1.888077 -0.000000 -0.023460 0.007999 + 3 c -0.000000 -0.003222 -1.048402 0.000000 -0.016609 -0.051024 + 4 o 0.000000 0.051601 1.306568 0.000000 0.052291 -0.031049 + + string: finished bead 12 energy= -113.711858 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701340270010 + One-electron energy = -217.500798655088 + Two-electron energy = 72.312038667428 + Nuclear repulsion energy = 31.487419717649 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.993315 -0.027435 0.000000 -0.001723 0.030781 + 2 h -0.000000 -1.942581 -1.888080 0.000000 -0.010440 0.003901 + 3 c -0.000000 -0.011560 -1.089304 -0.000000 -0.007244 -0.020536 + 4 o 0.000000 0.095023 1.289308 -0.000000 0.019407 -0.014146 + + string: finished bead 13 energy= -113.701340 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700331378122 + One-electron energy = -217.298394394133 + Two-electron energy = 72.161945621887 + Nuclear repulsion energy = 31.436117394124 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981500 0.086445 -0.000000 0.006474 -0.017978 + 2 h 0.000000 -1.942721 -1.888060 -0.000000 0.003441 -0.000876 + 3 c -0.000000 -0.020240 -1.134588 0.000000 0.006113 0.011828 + 4 o 0.000000 0.145575 1.264410 0.000000 -0.016027 0.007026 + + string: finished bead 14 energy= -113.700331 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707883603139 + One-electron energy = -217.189798905640 + Two-electron energy = 72.058992840583 + Nuclear repulsion energy = 31.422922461918 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974234 0.205429 0.000000 0.007511 -0.055421 + 2 h -0.000000 -1.943110 -1.887789 0.000000 0.015270 -0.005143 + 3 c -0.000000 -0.027643 -1.176863 -0.000000 0.016553 0.034923 + 4 o 0.000000 0.192474 1.237795 0.000000 -0.039334 0.025640 + + string: finished bead 15 energy= -113.707884 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720788342770 + One-electron energy = -217.160089399901 + Two-electron energy = 72.005274766767 + Nuclear repulsion energy = 31.434026290363 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.968787 0.342091 0.000000 -0.000272 -0.072610 + 2 h 0.000000 -1.943374 -1.887618 -0.000000 0.023711 -0.007988 + 3 c -0.000000 -0.032206 -1.214235 0.000000 0.019480 0.044104 + 4 o 0.000000 0.226957 1.213161 -0.000000 -0.042918 0.036494 + + string: finished bead 16 energy= -113.720788 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735230404117 + One-electron energy = -217.163461598081 + Two-electron energy = 71.983262784577 + Nuclear repulsion energy = 31.444968409388 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.967610 0.502338 0.000000 -0.012778 -0.071775 + 2 h 0.000000 -1.943548 -1.887249 0.000000 0.027699 -0.009348 + 3 c 0.000000 -0.031089 -1.245091 -0.000000 0.015846 0.042650 + 4 o -0.000000 0.241060 1.192342 0.000000 -0.030768 0.038472 + + string: finished bead 17 energy= -113.735230 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748197546965 + One-electron energy = -217.154990354092 + Two-electron energy = 71.970637670304 + Nuclear repulsion energy = 31.436155136823 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.975627 0.665168 -0.000000 -0.020948 -0.063285 + 2 h -0.000000 -1.944240 -1.882663 0.000000 0.027283 -0.009473 + 3 c 0.000000 -0.021813 -1.271764 0.000000 0.010687 0.036988 + 4 o 0.000000 0.240120 1.171308 -0.000000 -0.017022 0.035769 + + string: finished bead 18 energy= -113.748198 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.6s + + + Starting SCF solution at 90.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758938452793 + One-electron energy = -217.125889707176 + Two-electron energy = 71.957123601038 + Nuclear repulsion energy = 31.409827653345 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.991070 0.803525 0.000000 -0.021293 -0.054058 + 2 h 0.000000 -1.945016 -1.879976 -0.000000 0.024382 -0.008560 + 3 c -0.000000 -0.005487 -1.308313 0.000000 0.007038 0.030977 + 4 o 0.000000 0.236707 1.136358 -0.000000 -0.010127 0.031641 + + string: finished bead 19 energy= -113.758938 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767693510144 + One-electron energy = -217.078954236172 + Two-electron energy = 71.938995626135 + Nuclear repulsion energy = 31.372265099893 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.004369 0.930486 0.000000 -0.017171 -0.044611 + 2 h 0.000000 -1.945742 -1.876664 -0.000000 0.020266 -0.007056 + 3 c -0.000000 0.014235 -1.348780 0.000000 0.004819 0.025343 + 4 o -0.000000 0.233429 1.095583 0.000000 -0.007915 0.026325 + + string: finished bead 20 energy= -113.767694 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774576462953 + One-electron energy = -217.006821630588 + Two-electron energy = 71.910706972230 + Nuclear repulsion energy = 31.321538195405 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.008375 1.055728 -0.000000 -0.011772 -0.034390 + 2 h 0.000000 -1.946155 -1.875722 0.000000 0.015562 -0.005293 + 3 c -0.000000 0.035068 -1.391526 -0.000000 0.003224 0.019696 + 4 o -0.000000 0.229691 1.052546 0.000000 -0.007013 0.019987 + + string: finished bead 21 energy= -113.774576 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779495647538 + One-electron energy = -216.904394987414 + Two-electron energy = 71.869134664294 + Nuclear repulsion energy = 31.255764675582 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.996274 1.186174 -0.000000 -0.006768 -0.023534 + 2 h 0.000000 -1.946352 -1.875382 0.000000 0.010746 -0.003275 + 3 c -0.000000 0.055281 -1.432225 0.000000 0.001927 0.013629 + 4 o -0.000000 0.222270 1.012967 0.000000 -0.005906 0.013180 + + string: finished bead 22 energy= -113.779496 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 90.5s + + + Starting SCF solution at 90.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782488226323 + One-electron energy = -216.758464117638 + Two-electron energy = 71.808048367339 + Nuclear repulsion energy = 31.167927523977 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.975357 1.316455 -0.000000 -0.002727 -0.012064 + 2 h -0.000000 -1.946613 -1.874762 0.000000 0.005737 -0.001305 + 3 c -0.000000 0.075878 -1.473349 0.000000 0.000850 0.007011 + 4 o 0.000000 0.219651 0.974554 -0.000000 -0.003860 0.006358 + + string: finished bead 23 energy= -113.782488 + + string: sum0,sum0_old= 0.21092360243458411 0.21100834291363468 2 T 5.0000000000000010E-002 1 + string: gmax,grms,xrms,xmax= 0.11075134699457245 2.7062402324341577E-002 1.5718461324440308E-003 1.0743458512494308E-002 +@zts 22 0.001572 0.010743 -113.8663312 -113.7013403 -113.7835161 -113.7003314 -113.7776686 93.5 + string: Path Energy # 22 + string: 1 -113.86633121957185 + string: 2 -113.86476470640721 + string: 3 -113.86049142224320 + string: 4 -113.85383648716963 + string: 5 -113.84452774538045 + string: 6 -113.83201083071332 + string: 7 -113.81595673537507 + string: 8 -113.79665421791888 + string: 9 -113.77505291021262 + string: 10 -113.75213517978905 + string: 11 -113.72994709676195 + string: 12 -113.71185816501017 + string: 13 -113.70134027001036 + string: 14 -113.70033137812207 + string: 15 -113.70788360313855 + string: 16 -113.72078834277046 + string: 17 -113.73523040411661 + string: 18 -113.74819754696540 + string: 19 -113.75893845279313 + string: 20 -113.76769351014411 + string: 21 -113.77457646295318 + string: 22 -113.77949564753770 + string: 23 -113.78248822632284 + string: 24 -113.78351608545202 + string: iteration # 23 + string: Fixed Point step + string: = 2.5910905039252297E-002 + string: = 6.9253841153586935 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864696877100 + One-electron energy = -218.195439903750 + Two-electron energy = 72.582765844065 + Nuclear repulsion energy = 31.747977182585 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834273 -1.883042 0.000000 0.008142 0.011875 + 2 h 0.000000 -1.791744 -2.037631 0.000000 -0.016726 -0.003646 + 3 c -0.000000 0.000144 -0.933073 -0.000000 0.000737 -0.005005 + 4 o -0.000000 0.000105 1.306344 -0.000000 0.007847 -0.003224 + + string: finished bead 2 energy= -113.864697 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.5s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860201629686 + One-electron energy = -218.172327374813 + Two-electron energy = 72.588735482246 + Nuclear repulsion energy = 31.723390262881 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.904411 -1.753033 -0.000000 0.015280 0.023067 + 2 h 0.000000 -1.854247 -2.006163 0.000000 -0.031288 -0.003380 + 3 c -0.000000 0.000438 -0.933243 -0.000000 0.002989 -0.010277 + 4 o -0.000000 -0.000044 1.306020 -0.000000 0.013019 -0.009410 + + string: finished bead 3 energy= -113.860202 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853568399079 + One-electron energy = -218.223190151124 + Two-electron energy = 72.632587473145 + Nuclear repulsion energy = 31.737034278900 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.961608 -1.622736 0.000000 0.019511 0.034988 + 2 h -0.000000 -1.907194 -1.953760 0.000000 -0.040450 0.000704 + 3 c -0.000000 0.000907 -0.934174 -0.000000 0.003316 -0.018890 + 4 o -0.000000 -0.000217 1.305604 0.000000 0.017623 -0.016803 + + string: finished bead 4 energy= -113.853568 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.5s + + + Starting SCF solution at 93.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844687045160 + One-electron energy = -218.325260527220 + Two-electron energy = 72.702972177954 + Nuclear repulsion energy = 31.777601304107 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009098 -1.473679 0.000000 0.019682 0.049036 + 2 h -0.000000 -1.940642 -1.905887 -0.000000 -0.045266 0.005785 + 3 c 0.000000 0.001868 -0.936971 -0.000000 0.001525 -0.030228 + 4 o 0.000000 -0.000043 1.305092 -0.000000 0.024058 -0.024593 + + string: finished bead 5 energy= -113.844687 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832858708342 + One-electron energy = -218.438892514395 + Two-electron energy = 72.779734870193 + Nuclear repulsion energy = 31.826298935860 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.047525 -1.302432 0.000000 0.015169 0.065126 + 2 h -0.000000 -1.956852 -1.880315 -0.000000 -0.048198 0.009574 + 3 c 0.000000 0.006105 -0.944832 0.000000 -0.000215 -0.042145 + 4 o 0.000000 0.000437 1.301512 0.000000 0.033244 -0.032555 + + string: finished bead 6 energy= -113.832859 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.817289049906 + One-electron energy = -218.483782403862 + Two-electron energy = 72.823434913247 + Nuclear repulsion energy = 31.843058440709 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.077476 -1.105853 0.000000 0.007337 0.081760 + 2 h -0.000000 -1.960791 -1.875990 -0.000000 -0.050471 0.011240 + 3 c 0.000000 0.013914 -0.954454 -0.000000 -0.001935 -0.054605 + 4 o 0.000000 0.000759 1.300422 0.000000 0.045069 -0.038395 + + string: finished bead 7 energy= -113.817289 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.798260344821 + One-electron energy = -218.494069460901 + Two-electron energy = 72.847876712158 + Nuclear repulsion energy = 31.847932403922 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.087935 -0.902471 -0.000000 -0.002042 0.096722 + 2 h 0.000000 -1.962363 -1.875433 0.000000 -0.050625 0.012305 + 3 c -0.000000 0.016879 -0.966029 -0.000000 -0.005025 -0.065083 + 4 o 0.000000 0.000929 1.300363 0.000000 0.057693 -0.043943 + + string: finished bead 8 energy= -113.798260 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.5s + + + Starting SCF solution at 93.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.777004409731 + One-electron energy = -218.396879334760 + Two-electron energy = 72.815005775978 + Nuclear repulsion energy = 31.804869149050 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080384 -0.710420 -0.000000 -0.010971 0.107240 + 2 h -0.000000 -1.964599 -1.876731 -0.000000 -0.048857 0.012565 + 3 c -0.000000 0.015384 -0.982377 0.000000 -0.008605 -0.074262 + 4 o 0.000000 0.006003 1.301442 -0.000000 0.068433 -0.045543 + + string: finished bead 9 energy= -113.777004 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.754385033419 + One-electron energy = -218.258378059207 + Two-electron energy = 72.753268657483 + Nuclear repulsion energy = 31.750724368304 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.065197 -0.538694 -0.000000 -0.015682 0.110954 + 2 h 0.000000 -1.965252 -1.876572 0.000000 -0.043419 0.012672 + 3 c -0.000000 0.008776 -1.007130 0.000000 -0.015585 -0.077066 + 4 o 0.000000 0.024128 1.296316 -0.000000 0.074686 -0.046560 + + string: finished bead 10 energy= -113.754385 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.733114760931 + One-electron energy = -217.997262205960 + Two-electron energy = 72.621490090341 + Nuclear repulsion energy = 31.642657354689 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.055349 -0.402390 0.000000 -0.015963 0.103546 + 2 h -0.000000 -1.966010 -1.876506 -0.000000 -0.037151 0.011312 + 3 c -0.000000 0.008865 -1.042932 0.000000 -0.018409 -0.073511 + 4 o -0.000000 0.065591 1.284615 -0.000000 0.071524 -0.041347 + + string: finished bead 11 energy= -113.733115 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.714172986394 + One-electron energy = -217.755813347408 + Two-electron energy = 72.483154951873 + Nuclear repulsion energy = 31.558485409142 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.038009 -0.258703 -0.000000 -0.010549 0.079762 + 2 h -0.000000 -1.966627 -1.876435 -0.000000 -0.026678 0.008954 + 3 c -0.000000 -0.000286 -1.079318 -0.000000 -0.017678 -0.055589 + 4 o 0.000000 0.099843 1.271056 0.000000 0.054904 -0.033127 + + string: finished bead 12 energy= -113.714173 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.5s + + + Starting SCF solution at 93.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.702071265712 + One-electron energy = -217.503043465963 + Two-electron energy = 72.321030743614 + Nuclear repulsion energy = 31.479941456636 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.016261 -0.108300 0.000000 -0.000735 0.037080 + 2 h 0.000000 -1.966864 -1.876348 0.000000 -0.013400 0.004753 + 3 c -0.000000 -0.013982 -1.112695 -0.000000 -0.008662 -0.024982 + 4 o 0.000000 0.128455 1.260590 0.000000 0.022797 -0.016850 + + string: finished bead 13 energy= -113.702071 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700053816295 + One-electron energy = -217.301829552303 + Two-electron energy = 72.169255956046 + Nuclear repulsion energy = 31.432519779962 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.987024 0.045629 -0.000000 0.007555 -0.014551 + 2 h -0.000000 -1.966930 -1.876326 -0.000000 0.001662 -0.000277 + 3 c -0.000000 -0.031988 -1.144309 0.000000 0.005672 0.009620 + 4 o 0.000000 0.151988 1.250718 0.000000 -0.014889 0.005208 + + string: finished bead 14 energy= -113.700054 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707203547801 + One-electron energy = -217.193575495339 + Two-electron energy = 72.065178451421 + Nuclear repulsion energy = 31.421193496117 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.978554 0.164664 0.000000 0.008646 -0.053625 + 2 h 0.000000 -1.967330 -1.876145 0.000000 0.013945 -0.004784 + 3 c 0.000000 -0.041095 -1.186773 0.000000 0.016939 0.033889 + 4 o -0.000000 0.198657 1.223609 -0.000000 -0.039530 0.024520 + + string: finished bead 15 energy= -113.707204 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720200126512 + One-electron energy = -217.170996852131 + Two-electron energy = 72.012243921040 + Nuclear repulsion energy = 31.438552804578 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.966503 0.308148 -0.000000 0.000117 -0.072396 + 2 h 0.000000 -1.967625 -1.876061 -0.000000 0.023217 -0.007783 + 3 c 0.000000 -0.048894 -1.222319 0.000000 0.020361 0.043987 + 4 o 0.000000 0.229266 1.201489 0.000000 -0.043694 0.036192 + + string: finished bead 16 energy= -113.720200 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.734572562005 + One-electron energy = -217.179740729061 + Two-electron energy = 71.991671571276 + Nuclear repulsion energy = 31.453496595780 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.967033 0.461786 -0.000000 -0.013063 -0.072014 + 2 h -0.000000 -1.967542 -1.876084 -0.000000 0.027788 -0.009235 + 3 c 0.000000 -0.048614 -1.255729 -0.000000 0.016651 0.042771 + 4 o 0.000000 0.247603 1.177960 0.000000 -0.031376 0.038479 + + string: finished bead 17 energy= -113.734573 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.5s + + + Starting SCF solution at 93.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.747482222474 + One-electron energy = -217.191114613510 + Two-electron energy = 71.987450013062 + Nuclear repulsion energy = 31.456182377974 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.973944 0.620406 -0.000000 -0.022337 -0.063652 + 2 h -0.000000 -1.968094 -1.872225 -0.000000 0.027807 -0.009144 + 3 c 0.000000 -0.040174 -1.285053 0.000000 0.011560 0.037381 + 4 o 0.000000 0.246182 1.154269 0.000000 -0.017030 0.035416 + + string: finished bead 18 energy= -113.747482 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758133749852 + One-electron energy = -217.180299745638 + Two-electron energy = 71.982097018060 + Nuclear repulsion energy = 31.440068977726 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.984001 0.756818 0.000000 -0.023290 -0.054859 + 2 h 0.000000 -1.968563 -1.871283 0.000000 0.025433 -0.007657 + 3 c -0.000000 -0.025304 -1.324378 0.000000 0.008021 0.031315 + 4 o -0.000000 0.235941 1.117326 -0.000000 -0.010164 0.031201 + + string: finished bead 19 energy= -113.758134 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767083109211 + One-electron energy = -217.100544158921 + Two-electron energy = 71.948932600015 + Nuclear repulsion energy = 31.384528449694 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.998248 0.885251 -0.000000 -0.017649 -0.045744 + 2 h 0.000000 -1.969281 -1.869883 -0.000000 0.021036 -0.006021 + 3 c -0.000000 -0.005542 -1.366397 -0.000000 0.006112 0.024926 + 4 o 0.000000 0.229048 1.076897 0.000000 -0.009499 0.026839 + + string: finished bead 20 energy= -113.767083 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774131613311 + One-electron energy = -217.059721222268 + Two-electron energy = 71.934826415757 + Nuclear repulsion energy = 31.350763193200 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.997897 1.016582 -0.000000 -0.013610 -0.035501 + 2 h 0.000000 -1.969832 -1.868830 0.000000 0.016643 -0.004225 + 3 c -0.000000 0.013194 -1.406265 -0.000000 0.004039 0.019850 + 4 o 0.000000 0.221267 1.035958 0.000000 -0.007072 0.019876 + + string: finished bead 21 energy= -113.774132 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.5s + + + Starting SCF solution at 93.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779270935522 + One-electron energy = -216.951466160814 + Two-electron energy = 71.890731282872 + Nuclear repulsion energy = 31.281463942420 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.990992 1.147455 0.000000 -0.008166 -0.024449 + 2 h 0.000000 -1.970224 -1.868207 0.000000 0.011775 -0.002370 + 3 c 0.000000 0.033133 -1.447652 0.000000 0.002359 0.013766 + 4 o -0.000000 0.216821 0.995561 -0.000000 -0.005967 0.013053 + + string: finished bead 22 energy= -113.779271 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 93.6s + + + Starting SCF solution at 93.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782423184047 + One-electron energy = -216.789205285537 + Two-electron energy = 71.822266587991 + Nuclear repulsion energy = 31.184515513499 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.975819 1.287519 -0.000000 -0.003446 -0.012587 + 2 h -0.000000 -1.976261 -1.853771 0.000000 0.006471 -0.000752 + 3 c -0.000000 0.048888 -1.477879 -0.000000 0.000951 0.007114 + 4 o 0.000000 0.216948 0.967871 0.000000 -0.003976 0.006225 + + string: finished bead 23 energy= -113.782423 + + string: sum0,sum0_old= 0.21312854269009177 0.21092360243458411 1 F 2.5000000000000005E-002 2 + string: s=g + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864765956935 + One-electron energy = -218.214508664476 + Two-electron energy = 72.593135240477 + Nuclear repulsion energy = 31.756607467064 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834512 -1.884395 0.000000 0.008142 0.011919 + 2 h -0.000000 -1.790234 -2.024320 0.000000 -0.015079 -0.001538 + 3 c -0.000000 0.001146 -0.933875 -0.000000 -0.000162 -0.007515 + 4 o -0.000000 0.000000 1.306459 -0.000000 0.007099 -0.002867 + + string: finished bead 2 energy= -113.864766 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860496083696 + One-electron energy = -218.269515549046 + Two-electron energy = 72.636692945690 + Nuclear repulsion energy = 31.772326519661 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902791 -1.754387 0.000000 0.014726 0.023374 + 2 h -0.000000 -1.846211 -1.986248 0.000000 -0.027601 0.000207 + 3 c -0.000000 0.001208 -0.934087 -0.000000 0.000760 -0.011907 + 4 o -0.000000 -0.000057 1.304147 -0.000000 0.012115 -0.011675 + + string: finished bead 3 energy= -113.860496 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853842958572 + One-electron energy = -218.377618272694 + Two-electron energy = 72.707831304810 + Nuclear repulsion energy = 31.815944009311 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.959080 -1.614719 0.000000 0.017728 0.036403 + 2 h -0.000000 -1.891348 -1.939618 0.000000 -0.035830 0.004086 + 3 c 0.000000 0.001425 -0.934299 -0.000000 0.000401 -0.019274 + 4 o -0.000000 -0.000022 1.302936 -0.000000 0.017701 -0.021215 + + string: finished bead 4 energy= -113.853843 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844524832666 + One-electron energy = -218.482084183802 + Two-electron energy = 72.779353777135 + Nuclear repulsion energy = 31.858205574001 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006232 -1.453215 0.000000 0.016445 0.051683 + 2 h -0.000000 -1.919861 -1.904579 -0.000000 -0.040948 0.007930 + 3 c 0.000000 0.002809 -0.937244 -0.000000 -0.001061 -0.030537 + 4 o 0.000000 -0.000239 1.302595 0.000000 0.025564 -0.029076 + + string: finished bead 5 energy= -113.844525 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.832000172069 + One-electron energy = -218.560464239624 + Two-electron energy = 72.839277804831 + Nuclear repulsion energy = 31.889186262723 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044168 -1.270675 -0.000000 0.011185 0.068318 + 2 h -0.000000 -1.934841 -1.887202 -0.000000 -0.044569 0.010500 + 3 c 0.000000 0.007051 -0.943216 0.000000 -0.002525 -0.043020 + 4 o 0.000000 -0.000333 1.302368 0.000000 0.035910 -0.035798 + + string: finished bead 6 energy= -113.832000 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815933169189 + One-electron energy = -218.594484833209 + Two-electron energy = 72.877338265720 + Nuclear repulsion energy = 31.901213398300 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072869 -1.071733 0.000000 0.003145 0.084704 + 2 h -0.000000 -1.937492 -1.885287 -0.000000 -0.046874 0.011843 + 3 c 0.000000 0.015189 -0.952493 -0.000000 -0.004376 -0.055067 + 4 o 0.000000 -0.000153 1.302038 0.000000 0.048106 -0.041480 + + string: finished bead 7 energy= -113.815933 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796621794487 + One-electron energy = -218.565751495521 + Two-electron energy = 72.882437332728 + Nuclear repulsion energy = 31.886692368305 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081844 -0.871764 -0.000000 -0.005921 0.098876 + 2 h -0.000000 -1.940384 -1.886576 0.000000 -0.047275 0.012574 + 3 c -0.000000 0.018120 -0.965278 -0.000000 -0.007327 -0.065901 + 4 o 0.000000 0.000348 1.302224 0.000000 0.060523 -0.045549 + + string: finished bead 8 energy= -113.796622 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.775086671417 + One-electron energy = -218.462409074077 + Two-electron energy = 72.845678758792 + Nuclear repulsion energy = 31.841643643868 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075216 -0.674655 -0.000000 -0.014050 0.108528 + 2 h 0.000000 -1.941615 -1.886694 -0.000000 -0.045512 0.012700 + 3 c -0.000000 0.017388 -0.978021 0.000000 -0.011369 -0.073849 + 4 o 0.000000 0.002907 1.306540 -0.000000 0.070931 -0.047379 + + string: finished bead 9 energy= -113.775087 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752219372198 + One-electron energy = -218.278575619495 + Two-electron energy = 72.761361583548 + Nuclear repulsion energy = 31.764994663748 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056069 -0.481662 -0.000000 -0.019218 0.110754 + 2 h -0.000000 -1.941889 -1.887134 0.000000 -0.041252 0.012118 + 3 c -0.000000 0.012370 -0.992940 0.000000 -0.015791 -0.076704 + 4 o 0.000000 0.007154 1.312886 -0.000000 0.076261 -0.046167 + + string: finished bead 10 energy= -113.752219 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729988674524 + One-electron energy = -218.035285042053 + Two-electron energy = 72.635773800844 + Nuclear repulsion energy = 31.669522566685 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.030603 -0.301844 -0.000000 -0.019005 0.100875 + 2 h 0.000000 -1.942143 -1.887383 -0.000000 -0.033935 0.010660 + 3 c -0.000000 0.004058 -1.013873 0.000000 -0.018711 -0.070233 + 4 o 0.000000 0.019221 1.316079 0.000000 0.071651 -0.041302 + + string: finished bead 11 energy= -113.729989 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711893626343 + One-electron energy = -217.763652373002 + Two-electron energy = 72.480346735614 + Nuclear repulsion energy = 31.571412011046 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009146 -0.152728 0.000000 -0.012305 0.074149 + 2 h -0.000000 -1.942399 -1.887322 -0.000000 -0.023454 0.008000 + 3 c -0.000000 -0.003732 -1.046903 0.000000 -0.016623 -0.051055 + 4 o 0.000000 0.050376 1.308005 -0.000000 0.052381 -0.031093 + + string: finished bead 12 energy= -113.711894 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701353373577 + One-electron energy = -217.501935354304 + Two-electron energy = 72.312630342607 + Nuclear repulsion energy = 31.487951638120 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.992458 -0.025621 0.000000 -0.001796 0.030868 + 2 h -0.000000 -1.942659 -1.887210 0.000000 -0.010438 0.003906 + 3 c -0.000000 -0.011986 -1.087709 -0.000000 -0.007271 -0.020592 + 4 o 0.000000 0.093863 1.290897 -0.000000 0.019505 -0.014182 + + string: finished bead 13 energy= -113.701353 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700320830079 + One-electron energy = -217.299199322861 + Two-electron energy = 72.162455226251 + Nuclear repulsion energy = 31.436423266531 + + Time for solution = 2.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.980798 0.087671 -0.000000 0.006422 -0.017844 + 2 h 0.000000 -1.942979 -1.887066 -0.000000 0.003424 -0.000866 + 3 c -0.000000 -0.020679 -1.133108 0.000000 0.006059 0.011743 + 4 o 0.000000 0.144712 1.265873 0.000000 -0.015905 0.006967 + + string: finished bead 14 energy= -113.700321 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707867656932 + One-electron energy = -217.189934252999 + Two-electron energy = 72.059095930280 + Nuclear repulsion energy = 31.422970665787 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974528 0.205471 0.000000 0.007475 -0.055383 + 2 h -0.000000 -1.943063 -1.886895 0.000000 0.015278 -0.005144 + 3 c -0.000000 -0.027549 -1.176186 -0.000000 0.016525 0.034889 + 4 o 0.000000 0.193023 1.238433 0.000000 -0.039278 0.025638 + + string: finished bead 15 energy= -113.707868 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720750515957 + One-electron energy = -217.159732008819 + Two-electron energy = 72.005193433006 + Nuclear repulsion energy = 31.433788059856 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.969486 0.341545 0.000000 -0.000257 -0.072591 + 2 h 0.000000 -1.943362 -1.886648 -0.000000 0.023701 -0.007994 + 3 c -0.000000 -0.032027 -1.213693 0.000000 0.019475 0.044081 + 4 o 0.000000 0.227839 1.213608 -0.000000 -0.042919 0.036503 + + string: finished bead 16 energy= -113.720751 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735223890634 + One-electron energy = -217.162500186838 + Two-electron energy = 71.982842697322 + Nuclear repulsion energy = 31.444433598882 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.968056 0.502542 0.000000 -0.012736 -0.071781 + 2 h 0.000000 -1.943677 -1.886234 0.000000 0.027692 -0.009358 + 3 c 0.000000 -0.031092 -1.244398 -0.000000 0.015850 0.042635 + 4 o -0.000000 0.241545 1.193000 0.000000 -0.030805 0.038504 + + string: finished bead 17 energy= -113.735224 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748200938236 + One-electron energy = -217.153191480587 + Two-electron energy = 71.969830402138 + Nuclear repulsion energy = 31.435160140213 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.975274 0.664757 -0.000000 -0.020843 -0.063298 + 2 h -0.000000 -1.944210 -1.884029 0.000000 0.027274 -0.009476 + 3 c 0.000000 -0.021904 -1.272643 0.000000 0.010672 0.036964 + 4 o 0.000000 0.239502 1.170536 -0.000000 -0.017103 0.035810 + + string: finished bead 18 energy= -113.748201 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758944663866 + One-electron energy = -217.123861510873 + Two-electron energy = 71.956202651874 + Nuclear repulsion energy = 31.408714195133 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.989816 0.804742 -0.000000 -0.021180 -0.054065 + 2 h 0.000000 -1.945146 -1.880959 -0.000000 0.024367 -0.008571 + 3 c -0.000000 -0.005888 -1.308163 0.000000 0.007011 0.030959 + 4 o 0.000000 0.235154 1.136676 0.000000 -0.010198 0.031676 + + string: finished bead 19 energy= -113.758945 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767708579209 + One-electron energy = -217.077834850504 + Two-electron energy = 71.938486707212 + Nuclear repulsion energy = 31.371639564083 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.001999 0.932506 0.000000 -0.017105 -0.044594 + 2 h 0.000000 -1.946183 -1.878057 -0.000000 0.020251 -0.007069 + 3 c -0.000000 0.013416 -1.348532 0.000000 0.004775 0.025341 + 4 o -0.000000 0.230886 1.096001 -0.000000 -0.007920 0.026322 + + string: finished bead 20 energy= -113.767709 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774585999324 + One-electron energy = -217.005039184277 + Two-electron energy = 71.909896518265 + Nuclear repulsion energy = 31.320556666688 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.006686 1.056685 0.000000 -0.011691 -0.034369 + 2 h 0.000000 -1.946835 -1.876768 0.000000 0.015539 -0.005310 + 3 c 0.000000 0.034228 -1.391617 0.000000 0.003204 0.019678 + 4 o -0.000000 0.227909 1.052571 -0.000000 -0.007052 0.020000 + + string: finished bead 21 energy= -113.774586 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779504960810 + One-electron energy = -216.902731363349 + Two-electron energy = 71.868385320861 + Nuclear repulsion energy = 31.254841081678 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.997191 1.183803 -0.000000 -0.006722 -0.023495 + 2 h 0.000000 -1.947182 -1.876128 0.000000 0.010713 -0.003298 + 3 c -0.000000 0.054757 -1.433948 -0.000000 0.001933 0.013607 + 4 o -0.000000 0.223040 1.011191 0.000000 -0.005924 0.013187 + + string: finished bead 22 energy= -113.779505 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 97.3s + + + Starting SCF solution at 97.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782490041776 + One-electron energy = -216.757488989091 + Two-electron energy = 71.807598881264 + Nuclear repulsion energy = 31.167400066051 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.975824 1.314449 -0.000000 -0.002711 -0.012047 + 2 h -0.000000 -1.947700 -1.875159 0.000000 0.005715 -0.001320 + 3 c -0.000000 0.075026 -1.474613 0.000000 0.000859 0.007000 + 4 o 0.000000 0.219946 0.973248 -0.000000 -0.003863 0.006367 + + string: finished bead 23 energy= -113.782490 + + string: sum0,sum0_old= 0.21098530503258178 0.21092360243458411 2 F 1.2500000000000002E-002 2 + string: gmax,grms,xrms,xmax= 0.11075382568945535 2.7066360388801152E-002 1.1732050239179872E-003 1.0441473143107931E-002 + string: switching to damped Verlet, stepsize= 5.0000000000000010E-002 +@zts 23 0.001173 0.010441 -113.8663312 -113.7013534 -113.7835161 -113.7003208 -113.7776738 100.8 + string: Path Energy # 23 + string: 1 -113.86633121957185 + string: 2 -113.86476595693514 + string: 3 -113.86049608369555 + string: 4 -113.85384295857243 + string: 5 -113.84452483266648 + string: 6 -113.83200017206946 + string: 7 -113.81593316918861 + string: 8 -113.79662179448719 + string: 9 -113.77508667141669 + string: 10 -113.75221937219847 + string: 11 -113.72998867452375 + string: 12 -113.71189362634286 + string: 13 -113.70135337357652 + string: 14 -113.70032083007897 + string: 15 -113.70786765693246 + string: 16 -113.72075051595732 + string: 17 -113.73522389063407 + string: 18 -113.74820093823615 + string: 19 -113.75894466386586 + string: 20 -113.76770857920903 + string: 21 -113.77458599932402 + string: 22 -113.77950496080962 + string: 23 -113.78249004177650 + string: 24 -113.78351608545202 + string: iteration # 24 + string: Damped Verlet step, stepsize= 5.0000000000000010E-002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864762415773 + One-electron energy = -218.214604522213 + Two-electron energy = 72.593205222795 + Nuclear repulsion energy = 31.756636883645 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834595 -1.884236 0.000000 0.008150 0.011937 + 2 h -0.000000 -1.790302 -2.024274 0.000000 -0.015097 -0.001536 + 3 c -0.000000 0.001146 -0.933876 -0.000000 -0.000157 -0.007525 + 4 o -0.000000 0.000000 1.306456 -0.000000 0.007104 -0.002876 + + string: finished bead 2 energy= -113.864762 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860491747431 + One-electron energy = -218.269619389917 + Two-electron energy = 72.636758728883 + Nuclear repulsion energy = 31.772368913603 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902836 -1.754274 0.000000 0.014729 0.023388 + 2 h -0.000000 -1.846248 -1.986210 0.000000 -0.027609 0.000211 + 3 c -0.000000 0.001208 -0.934087 -0.000000 0.000761 -0.011918 + 4 o -0.000000 -0.000057 1.304146 -0.000000 0.012119 -0.011681 + + string: finished bead 3 energy= -113.860492 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853836855753 + One-electron energy = -218.377716142864 + Two-electron energy = 72.707895048932 + Nuclear repulsion energy = 31.815984238179 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.959116 -1.614595 0.000000 0.017726 0.036419 + 2 h -0.000000 -1.891370 -1.939591 -0.000000 -0.035834 0.004089 + 3 c 0.000000 0.001426 -0.934301 -0.000000 0.000402 -0.019291 + 4 o -0.000000 -0.000022 1.302936 -0.000000 0.017706 -0.021217 + + string: finished bead 4 energy= -113.853837 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844520966558 + One-electron energy = -218.482122380022 + Two-electron energy = 72.779380810502 + Nuclear repulsion energy = 31.858220602962 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006245 -1.453150 0.000000 0.016443 0.051691 + 2 h -0.000000 -1.919866 -1.904573 -0.000000 -0.040949 0.007931 + 3 c 0.000000 0.002810 -0.937246 -0.000000 -0.001060 -0.030546 + 4 o 0.000000 -0.000239 1.302595 0.000000 0.025567 -0.029076 + + string: finished bead 5 energy= -113.844521 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831992772174 + One-electron energy = -218.560502239774 + Two-electron energy = 72.839310208824 + Nuclear repulsion energy = 31.889199258775 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044183 -1.270573 -0.000000 0.011179 0.068331 + 2 h -0.000000 -1.934843 -1.887201 -0.000000 -0.044570 0.010501 + 3 c 0.000000 0.007055 -0.943221 0.000000 -0.002524 -0.043035 + 4 o 0.000000 -0.000333 1.302368 0.000000 0.035915 -0.035797 + + string: finished bead 6 energy= -113.831993 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815924017156 + One-electron energy = -218.594493681300 + Two-electron energy = 72.877357413053 + Nuclear repulsion energy = 31.901212251090 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072873 -1.071630 0.000000 0.003139 0.084716 + 2 h -0.000000 -1.937494 -1.885287 -0.000000 -0.046874 0.011844 + 3 c 0.000000 0.015190 -0.952499 -0.000000 -0.004377 -0.055083 + 4 o 0.000000 -0.000153 1.302038 0.000000 0.048113 -0.041478 + + string: finished bead 7 energy= -113.815924 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796605813597 + One-electron energy = -218.565708540938 + Two-electron energy = 72.882437800388 + Nuclear repulsion energy = 31.886664926953 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081449 -0.871610 -0.000000 -0.005931 0.098893 + 2 h -0.000000 -1.940774 -1.886576 0.000000 -0.047274 0.012575 + 3 c -0.000000 0.017729 -0.965288 -0.000000 -0.007331 -0.065925 + 4 o 0.000000 -0.000039 1.302228 0.000000 0.060536 -0.045543 + + string: finished bead 8 energy= -113.796606 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774944298539 + One-electron energy = -218.461388079397 + Two-electron energy = 72.845240199021 + Nuclear repulsion energy = 31.841203581837 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075876 -0.673428 -0.000000 -0.014102 0.108570 + 2 h 0.000000 -1.940835 -1.886697 -0.000000 -0.045489 0.012699 + 3 c -0.000000 0.018137 -0.978116 0.000000 -0.011395 -0.073896 + 4 o 0.000000 0.003715 1.306581 -0.000000 0.070986 -0.047373 + + string: finished bead 9 energy= -113.774944 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752162538046 + One-electron energy = -218.278015581766 + Two-electron energy = 72.761085240136 + Nuclear repulsion energy = 31.764767803584 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056787 -0.481216 -0.000000 -0.019226 0.110747 + 2 h -0.000000 -1.941109 -1.887135 0.000000 -0.041237 0.012116 + 3 c -0.000000 0.013131 -0.992992 0.000000 -0.015802 -0.076703 + 4 o 0.000000 0.007966 1.312894 -0.000000 0.076265 -0.046159 + + string: finished bead 10 energy= -113.752163 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729936502952 + One-electron energy = -218.034616108475 + Two-electron energy = 72.635405488105 + Nuclear repulsion energy = 31.669274117419 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.031330 -0.301464 0.000000 -0.018996 0.100830 + 2 h 0.000000 -1.941363 -1.887383 -0.000000 -0.033911 0.010656 + 3 c -0.000000 0.004819 -1.013957 0.000000 -0.018715 -0.070201 + 4 o 0.000000 0.020082 1.316059 0.000000 0.071622 -0.041285 + + string: finished bead 11 energy= -113.729937 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711859338909 + One-electron energy = -217.763054560208 + Two-electron energy = 72.479981792360 + Nuclear repulsion energy = 31.571213428939 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009888 -0.152431 0.000000 -0.012283 0.074066 + 2 h -0.000000 -1.941618 -1.887322 -0.000000 -0.023425 0.007992 + 3 c -0.000000 -0.002970 -1.046999 0.000000 -0.016611 -0.050994 + 4 o 0.000000 0.051259 1.307965 -0.000000 0.052319 -0.031063 + + string: finished bead 12 energy= -113.711859 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701335891355 + One-electron energy = -217.501310747480 + Two-electron energy = 72.312185325560 + Nuclear repulsion energy = 31.487789530565 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.993204 -0.025282 0.000000 -0.001764 0.030724 + 2 h -0.000000 -1.941879 -1.887209 0.000000 -0.010396 0.003892 + 3 c -0.000000 -0.011231 -1.087845 -0.000000 -0.007236 -0.020490 + 4 o 0.000000 0.094797 1.290822 -0.000000 0.019396 -0.014127 + + string: finished bead 13 energy= -113.701336 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700329255290 + One-electron energy = -217.298889091576 + Two-electron energy = 72.162176503886 + Nuclear repulsion energy = 31.436383332399 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981565 0.087942 -0.000000 0.006436 -0.017948 + 2 h 0.000000 -1.942198 -1.887066 -0.000000 0.003454 -0.000877 + 3 c -0.000000 -0.019914 -1.133208 0.000000 0.006089 0.011814 + 4 o 0.000000 0.145605 1.265810 0.000000 -0.015979 0.007012 + + string: finished bead 14 energy= -113.700329 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707875211415 + One-electron energy = -217.189901503582 + Two-electron energy = 72.059050468551 + Nuclear repulsion energy = 31.422975823616 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.975306 0.205565 0.000000 0.007474 -0.055401 + 2 h -0.000000 -1.942282 -1.886895 0.000000 0.015284 -0.005147 + 3 c -0.000000 -0.026771 -1.176212 -0.000000 0.016530 0.034900 + 4 o 0.000000 0.193828 1.238416 0.000000 -0.039288 0.025648 + + string: finished bead 15 energy= -113.707875 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720753788998 + One-electron energy = -217.159716187219 + Two-electron energy = 72.005171019721 + Nuclear repulsion energy = 31.433791378499 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.970267 0.341581 0.000000 -0.000261 -0.072584 + 2 h 0.000000 -1.942581 -1.886648 -0.000000 0.023702 -0.007993 + 3 c -0.000000 -0.031245 -1.213700 -0.000000 0.019470 0.044077 + 4 o 0.000000 0.228624 1.213603 -0.000000 -0.042911 0.036500 + + string: finished bead 16 energy= -113.720754 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735226665194 + One-electron energy = -217.162491541720 + Two-electron energy = 71.982830212060 + Nuclear repulsion energy = 31.444434664466 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.968839 0.502575 0.000000 -0.012739 -0.071775 + 2 h 0.000000 -1.942896 -1.886234 0.000000 0.027691 -0.009357 + 3 c 0.000000 -0.030308 -1.244404 -0.000000 0.015847 0.042632 + 4 o -0.000000 0.242326 1.192995 0.000000 -0.030800 0.038500 + + string: finished bead 17 energy= -113.735227 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748208313359 + One-electron energy = -217.153173051508 + Two-electron energy = 71.969809420852 + Nuclear repulsion energy = 31.435155317296 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.976064 0.664261 -0.000000 -0.020846 -0.063282 + 2 h -0.000000 -1.943429 -1.884614 0.000000 0.027271 -0.009475 + 3 c 0.000000 -0.021113 -1.273252 0.000000 0.010668 0.036958 + 4 o 0.000000 0.240280 1.169928 -0.000000 -0.017094 0.035798 + + string: finished bead 18 energy= -113.748208 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758950612346 + One-electron energy = -217.123847904198 + Two-electron energy = 71.956193900771 + Nuclear repulsion energy = 31.408703391082 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.989352 0.805207 -0.000000 -0.021149 -0.054071 + 2 h 0.000000 -1.944043 -1.882878 -0.000000 0.024370 -0.008555 + 3 c -0.000000 -0.005110 -1.308972 0.000000 0.006992 0.030960 + 4 o 0.000000 0.234485 1.136007 0.000000 -0.010213 0.031667 + + string: finished bead 19 energy= -113.758951 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767710858239 + One-electron energy = -217.077828474897 + Two-electron energy = 71.938487298694 + Nuclear repulsion energy = 31.371630317963 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.000503 0.934106 0.000000 -0.017061 -0.044608 + 2 h 0.000000 -1.944934 -1.880347 -0.000000 0.020256 -0.007049 + 3 c -0.000000 0.014153 -1.348922 0.000000 0.004750 0.025343 + 4 o -0.000000 0.229229 1.095822 0.000000 -0.007945 0.026313 + + string: finished bead 20 energy= -113.767711 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774583426797 + One-electron energy = -217.005089529723 + Two-electron energy = 71.909918906907 + Nuclear repulsion energy = 31.320587196019 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005466 1.058589 0.000000 -0.011668 -0.034383 + 2 h 0.000000 -1.945758 -1.877899 0.000000 0.015545 -0.005298 + 3 c 0.000000 0.034915 -1.391180 0.000000 0.003189 0.019683 + 4 o -0.000000 0.226696 1.053158 -0.000000 -0.007066 0.019998 + + string: finished bead 21 energy= -113.774583 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779506851809 + One-electron energy = -216.902682763180 + Two-electron energy = 71.868366904364 + Nuclear repulsion energy = 31.254809007007 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.997962 1.183475 -0.000000 -0.006722 -0.023485 + 2 h 0.000000 -1.946401 -1.876519 0.000000 0.010709 -0.003297 + 3 c -0.000000 0.055548 -1.434358 -0.000000 0.001934 0.013602 + 4 o -0.000000 0.223820 1.010782 0.000000 -0.005921 0.013179 + + string: finished bead 22 energy= -113.779507 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 100.8s + + + Starting SCF solution at 100.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782491468054 + One-electron energy = -216.757340796458 + Two-electron energy = 71.807541046105 + Nuclear repulsion energy = 31.167308282299 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.976781 1.313768 -0.000000 -0.002712 -0.012032 + 2 h -0.000000 -1.946725 -1.875938 0.000000 0.005709 -0.001318 + 3 c -0.000000 0.076017 -1.475416 0.000000 0.000862 0.006992 + 4 o 0.000000 0.220924 0.972450 -0.000000 -0.003859 0.006359 + + string: finished bead 23 energy= -113.782491 + + string: gmax,grms,xrms,xmax= 0.11074688946103328 2.7064754047505885E-002 7.0797321640482991E-004 7.2993208137959601E-003 + string: switching to fixed point, stepsize= 5.0000000000000010E-002 +@zts 24 0.000708 0.007299 -113.8663312 -113.7013359 -113.7835161 -113.7003293 -113.7776607 103.0 + string: Path Energy # 24 + string: 1 -113.86633121957185 + string: 2 -113.86476241577259 + string: 3 -113.86049174743131 + string: 4 -113.85383685575346 + string: 5 -113.84452096655792 + string: 6 -113.83199277217430 + string: 7 -113.81592401715604 + string: 8 -113.79660581359721 + string: 9 -113.77494429853924 + string: 10 -113.75216253804581 + string: 11 -113.72993650295173 + string: 12 -113.71185933890928 + string: 13 -113.70133589135511 + string: 14 -113.70032925529007 + string: 15 -113.70787521141463 + string: 16 -113.72075378899841 + string: 17 -113.73522666519409 + string: 18 -113.74820831335943 + string: 19 -113.75895061234567 + string: 20 -113.76771085823950 + string: 21 -113.77458342679709 + string: 22 -113.77950685180937 + string: 23 -113.78249146805395 + string: 24 -113.78351608545202 + string: iteration # 25 + string: Fixed Point step + string: = 8.7900109398238394E-003 + string: = 8.7900109398238394E-003 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864765127274 + One-electron energy = -218.220157315343 + Two-electron energy = 72.595809385726 + Nuclear repulsion energy = 31.759582802343 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.835168 -1.884101 0.000000 0.008166 0.011927 + 2 h -0.000000 -1.789637 -2.024258 0.000000 -0.015029 -0.001471 + 3 c -0.000000 0.001545 -0.933890 -0.000000 -0.000227 -0.007301 + 4 o -0.000000 0.000033 1.306193 -0.000000 0.007090 -0.003155 + + string: finished bead 2 energy= -113.864765 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860494959131 + One-electron energy = -218.272955484103 + Two-electron energy = 72.638398742257 + Nuclear repulsion energy = 31.774061782715 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.903485 -1.753379 0.000000 0.014724 0.023412 + 2 h -0.000000 -1.845269 -1.985796 0.000000 -0.027460 0.000336 + 3 c -0.000000 0.001565 -0.933886 -0.000000 0.000623 -0.011988 + 4 o -0.000000 -0.000277 1.304320 -0.000000 0.012113 -0.011760 + + string: finished bead 3 energy= -113.860495 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853832892277 + One-electron energy = -218.378824194755 + Two-electron energy = 72.708543696184 + Nuclear repulsion energy = 31.816447606294 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.959855 -1.612991 0.000000 0.017662 0.036493 + 2 h -0.000000 -1.889947 -1.939649 -0.000000 -0.035654 0.004205 + 3 c 0.000000 0.001831 -0.934191 -0.000000 0.000253 -0.019578 + 4 o -0.000000 -0.000515 1.303206 -0.000000 0.017739 -0.021120 + + string: finished bead 4 energy= -113.853833 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844488938115 + One-electron energy = -218.484189936017 + Two-electron energy = 72.780497103424 + Nuclear repulsion energy = 31.859203894478 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006798 -1.451265 0.000000 0.016315 0.051817 + 2 h -0.000000 -1.918509 -1.904787 -0.000000 -0.040802 0.008001 + 3 c 0.000000 0.003237 -0.937103 -0.000000 -0.001163 -0.030776 + 4 o 0.000000 -0.000428 1.302860 0.000000 0.025650 -0.029042 + + string: finished bead 5 energy= -113.844489 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831928430882 + One-electron energy = -218.564041919254 + Two-electron energy = 72.841102140935 + Nuclear repulsion energy = 31.891011347436 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044940 -1.268262 -0.000000 0.010999 0.068477 + 2 h -0.000000 -1.933059 -1.888262 -0.000000 -0.044459 0.010514 + 3 c 0.000000 0.007771 -0.943222 0.000000 -0.002589 -0.043116 + 4 o 0.000000 -0.000584 1.302390 0.000000 0.036049 -0.035875 + + string: finished bead 6 energy= -113.831928 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815838156344 + One-electron energy = -218.598307933224 + Two-electron energy = 72.879257398508 + Nuclear repulsion energy = 31.903212378373 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.073338 -1.069167 0.000000 0.002942 0.084845 + 2 h -0.000000 -1.935825 -1.886371 -0.000000 -0.046772 0.011838 + 3 c 0.000000 0.015791 -0.952367 -0.000000 -0.004432 -0.055088 + 4 o 0.000000 -0.000535 1.302160 0.000000 0.048262 -0.041594 + + string: finished bead 7 energy= -113.815838 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796509557528 + One-electron energy = -218.568831808015 + Two-electron energy = 72.883943199559 + Nuclear repulsion energy = 31.888379050928 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081402 -0.869648 -0.000000 -0.006110 0.098982 + 2 h -0.000000 -1.939666 -1.887309 0.000000 -0.047173 0.012566 + 3 c -0.000000 0.017979 -0.965145 -0.000000 -0.007383 -0.065900 + 4 o 0.000000 -0.000344 1.302379 0.000000 0.060666 -0.045648 + + string: finished bead 8 energy= -113.796510 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774819027845 + One-electron energy = -218.462798041670 + Two-electron energy = 72.845914170508 + Nuclear repulsion energy = 31.842064843317 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075461 -0.672435 -0.000000 -0.014242 0.108626 + 2 h 0.000000 -1.940253 -1.887850 -0.000000 -0.045386 0.012692 + 3 c -0.000000 0.018055 -0.978745 0.000000 -0.011464 -0.073903 + 4 o 0.000000 0.003430 1.306043 -0.000000 0.071092 -0.047415 + + string: finished bead 9 energy= -113.774819 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.751892909442 + One-electron energy = -218.277138048464 + Two-electron energy = 72.760585749506 + Nuclear repulsion energy = 31.764659389516 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.057842 -0.484076 -0.000000 -0.019201 0.110741 + 2 h -0.000000 -1.940702 -1.888112 0.000000 -0.041075 0.012152 + 3 c -0.000000 0.014004 -0.996089 0.000000 -0.015991 -0.076652 + 4 o 0.000000 0.011651 1.310070 -0.000000 0.076266 -0.046241 + + string: finished bead 10 energy= -113.751893 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729917185599 + One-electron energy = -218.035354144613 + Two-electron energy = 72.635706845821 + Nuclear repulsion energy = 31.669730113193 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.030665 -0.299597 -0.000000 -0.019081 0.100800 + 2 h 0.000000 -1.940637 -1.888317 -0.000000 -0.033846 0.010636 + 3 c -0.000000 0.004692 -1.013561 0.000000 -0.018732 -0.070186 + 4 o 0.000000 0.018632 1.316489 0.000000 0.071659 -0.041250 + + string: finished bead 11 energy= -113.729917 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711857813228 + One-electron energy = -217.763709393269 + Two-electron energy = 72.480246540176 + Nuclear repulsion energy = 31.571605039865 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009376 -0.151176 0.000000 -0.012353 0.074043 + 2 h -0.000000 -1.940861 -1.888310 -0.000000 -0.023375 0.007980 + 3 c -0.000000 -0.002894 -1.046846 0.000000 -0.016619 -0.050988 + 4 o 0.000000 0.050173 1.308165 -0.000000 0.052347 -0.031035 + + string: finished bead 12 energy= -113.711858 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701344710814 + One-electron energy = -217.502066578241 + Two-electron energy = 72.312546584459 + Nuclear repulsion energy = 31.488175282968 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.993105 -0.024947 0.000000 -0.001839 0.030769 + 2 h -0.000000 -1.940998 -1.888177 0.000000 -0.010372 0.003891 + 3 c -0.000000 -0.010801 -1.087976 -0.000000 -0.007260 -0.020529 + 4 o 0.000000 0.094424 1.290732 -0.000000 0.019471 -0.014131 + + string: finished bead 13 energy= -113.701345 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700321830539 + One-electron energy = -217.299575163009 + Two-electron energy = 72.162574778672 + Nuclear repulsion energy = 31.436678553798 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981562 0.087881 -0.000000 0.006375 -0.017851 + 2 h 0.000000 -1.941432 -1.887974 -0.000000 0.003453 -0.000874 + 3 c -0.000000 -0.019461 -1.133376 0.000000 0.006041 0.011753 + 4 o 0.000000 0.145408 1.265669 0.000000 -0.015869 0.006973 + + string: finished bead 14 energy= -113.700322 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707849521098 + One-electron energy = -217.189999480510 + Two-electron energy = 72.059168494011 + Nuclear repulsion energy = 31.422981465401 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974991 0.205933 0.000000 0.007466 -0.055336 + 2 h -0.000000 -1.941560 -1.887967 0.000000 0.015283 -0.005140 + 3 c -0.000000 -0.026431 -1.176267 -0.000000 0.016479 0.034864 + 4 o 0.000000 0.193132 1.238449 0.000000 -0.039228 0.025612 + + string: finished bead 15 energy= -113.707850 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720718151461 + One-electron energy = -217.159027041264 + Two-electron energy = 72.004942542025 + Nuclear repulsion energy = 31.433366347777 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.970598 0.341063 0.000000 -0.000207 -0.072575 + 2 h 0.000000 -1.941894 -1.887580 -0.000000 0.023689 -0.007994 + 3 c -0.000000 -0.030699 -1.214118 0.000000 0.019455 0.044066 + 4 o 0.000000 0.228718 1.213227 -0.000000 -0.042936 0.036503 + + string: finished bead 16 energy= -113.720718 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735208256028 + One-electron energy = -217.160817052982 + Two-electron energy = 71.982114766185 + Nuclear repulsion energy = 31.443494030769 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.968753 0.503066 0.000000 -0.012609 -0.071805 + 2 h 0.000000 -1.942250 -1.887087 0.000000 0.027672 -0.009355 + 3 c 0.000000 -0.029876 -1.244423 -0.000000 0.015843 0.042625 + 4 o -0.000000 0.241801 1.193110 0.000000 -0.030906 0.038535 + + string: finished bead 17 energy= -113.735208 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748180634232 + One-electron energy = -217.150842283425 + Two-electron energy = 71.968795096617 + Nuclear repulsion energy = 31.433866552577 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.977025 0.664284 -0.000000 -0.020694 -0.063335 + 2 h -0.000000 -1.942517 -1.884609 0.000000 0.027249 -0.009491 + 3 c 0.000000 -0.020231 -1.272906 0.000000 0.010687 0.036953 + 4 o 0.000000 0.241018 1.170338 -0.000000 -0.017242 0.035873 + + string: finished bead 18 energy= -113.748181 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758942322030 + One-electron energy = -217.121359714914 + Two-electron energy = 71.955059294325 + Nuclear repulsion energy = 31.407358098559 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.991569 0.803459 0.000000 -0.021073 -0.054071 + 2 h 0.000000 -1.943122 -1.883262 -0.000000 0.024336 -0.008603 + 3 c -0.000000 -0.003967 -1.309755 0.000000 0.007001 0.030948 + 4 o 0.000000 0.236708 1.135183 0.000000 -0.010263 0.031726 + + string: finished bead 19 energy= -113.758942 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767713000539 + One-electron energy = -217.075245476550 + Two-electron energy = 71.937293610904 + Nuclear repulsion energy = 31.370238865107 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.001709 0.933357 0.000000 -0.016984 -0.044596 + 2 h 0.000000 -1.943654 -1.881969 -0.000000 0.020224 -0.007092 + 3 c -0.000000 0.015375 -1.349924 0.000000 0.004730 0.025329 + 4 o -0.000000 0.230313 1.094904 0.000000 -0.007969 0.026359 + + string: finished bead 20 energy= -113.767713 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774586487155 + One-electron energy = -217.002727770820 + Two-electron energy = 71.908822511877 + Nuclear repulsion energy = 31.319318771788 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005723 1.058994 0.000000 -0.011598 -0.034369 + 2 h 0.000000 -1.944462 -1.879600 0.000000 0.015517 -0.005333 + 3 c -0.000000 0.036019 -1.391695 -0.000000 0.003165 0.019666 + 4 o -0.000000 0.226872 1.052785 -0.000000 -0.007084 0.020035 + + string: finished bead 21 energy= -113.774586 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779510006499 + One-electron energy = -216.900641590302 + Two-electron energy = 71.867417356899 + Nuclear repulsion energy = 31.253714226904 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.999527 1.182418 -0.000000 -0.006679 -0.023469 + 2 h 0.000000 -1.945193 -1.877733 0.000000 0.010677 -0.003331 + 3 c -0.000000 0.056824 -1.435426 -0.000000 0.001927 0.013585 + 4 o -0.000000 0.225314 1.009758 0.000000 -0.005925 0.013215 + + string: finished bead 22 energy= -113.779510 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 103.1s + + + Starting SCF solution at 103.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782492201992 + One-electron energy = -216.756147026419 + Two-electron energy = 71.806974555727 + Nuclear repulsion energy = 31.166680268699 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.978433 1.312497 -0.000000 -0.002699 -0.012029 + 2 h -0.000000 -1.945642 -1.876852 0.000000 0.005685 -0.001341 + 3 c -0.000000 0.077201 -1.476461 0.000000 0.000864 0.006985 + 4 o 0.000000 0.222506 0.971418 -0.000000 -0.003850 0.006385 + + string: finished bead 23 energy= -113.782492 + + string: reducing stepsize= 2.5000000000000005E-002 + string: sum0,sum0_old= 0.21106380198197466 0.21098530503258178 1 F 2.5000000000000005E-002 1 + string: s=g + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864762676760 + One-electron energy = -218.217149762562 + Two-electron energy = 72.594387360968 + Nuclear repulsion energy = 31.757999724834 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.833583 -1.884839 0.000000 0.008162 0.011932 + 2 h -0.000000 -1.791368 -2.023556 0.000000 -0.015068 -0.001497 + 3 c -0.000000 0.000397 -0.933890 -0.000000 -0.000192 -0.007425 + 4 o -0.000000 -0.000058 1.306329 -0.000000 0.007098 -0.003010 + + string: finished bead 2 energy= -113.864763 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860492041060 + One-electron energy = -218.271265744750 + Two-electron energy = 72.637554009553 + Nuclear repulsion energy = 31.773219694137 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.901905 -1.754545 0.000000 0.014733 0.023397 + 2 h -0.000000 -1.847131 -1.985280 0.000000 -0.027539 0.000283 + 3 c -0.000000 0.000442 -0.933992 -0.000000 0.000692 -0.011950 + 4 o -0.000000 -0.000239 1.304227 -0.000000 0.012113 -0.011729 + + string: finished bead 3 energy= -113.860492 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853839552556 + One-electron energy = -218.378301135055 + Two-electron energy = 72.708205225234 + Nuclear repulsion energy = 31.816256357266 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958237 -1.614653 0.000000 0.017707 0.036438 + 2 h -0.000000 -1.891992 -1.938901 -0.000000 -0.035742 0.004156 + 3 c 0.000000 0.000677 -0.934237 -0.000000 0.000324 -0.019411 + 4 o -0.000000 -0.000347 1.303071 -0.000000 0.017711 -0.021183 + + string: finished bead 4 energy= -113.853840 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844505894841 + One-electron energy = -218.483198808661 + Two-electron energy = 72.779947512768 + Nuclear repulsion energy = 31.858745401052 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.004985 -1.453198 0.000000 0.016408 0.051742 + 2 h -0.000000 -1.920985 -1.903366 -0.000000 -0.040873 0.007988 + 3 c 0.000000 0.001794 -0.936977 -0.000000 -0.001125 -0.030649 + 4 o 0.000000 -0.000257 1.302923 0.000000 0.025590 -0.029080 + + string: finished bead 5 energy= -113.844506 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831960261664 + One-electron energy = -218.562214228804 + Two-electron energy = 72.840173608210 + Nuclear repulsion energy = 31.890080358930 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.043348 -1.270316 -0.000000 0.011122 0.068398 + 2 h -0.000000 -1.935468 -1.886685 -0.000000 -0.044511 0.010529 + 3 c 0.000000 0.006361 -0.943127 0.000000 -0.002576 -0.043071 + 4 o 0.000000 -0.000411 1.302479 0.000000 0.035965 -0.035855 + + string: finished bead 6 energy= -113.831960 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815874922058 + One-electron energy = -218.596309047680 + Two-electron energy = 72.878272921423 + Nuclear repulsion energy = 31.902161204199 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.071809 -1.071335 0.000000 0.003085 0.084783 + 2 h -0.000000 -1.938432 -1.884498 -0.000000 -0.046817 0.011869 + 3 c 0.000000 0.014263 -0.952247 -0.000000 -0.004435 -0.055087 + 4 o 0.000000 -0.000257 1.302305 0.000000 0.048167 -0.041564 + + string: finished bead 7 energy= -113.815875 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796561923097 + One-electron energy = -218.567183837321 + Two-electron energy = 72.883139138165 + Nuclear repulsion energy = 31.887482776059 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080213 -0.871820 -0.000000 -0.005963 0.098935 + 2 h -0.000000 -1.942006 -1.885798 0.000000 -0.047216 0.012597 + 3 c -0.000000 0.016591 -0.965190 -0.000000 -0.007392 -0.065904 + 4 o 0.000000 -0.000160 1.302343 0.000000 0.060570 -0.045628 + + string: finished bead 8 energy= -113.796562 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774976758516 + One-electron energy = -218.462742972132 + Two-electron energy = 72.845853338889 + Nuclear repulsion energy = 31.841912874728 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.074512 -0.674408 -0.000000 -0.014091 0.108576 + 2 h 0.000000 -1.942313 -1.886125 -0.000000 -0.045446 0.012717 + 3 c -0.000000 0.016751 -0.978101 0.000000 -0.011443 -0.073866 + 4 o 0.000000 0.003217 1.306561 -0.000000 0.070980 -0.047427 + + string: finished bead 9 energy= -113.774977 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752135011625 + One-electron energy = -218.278560212368 + Two-electron energy = 72.761320267631 + Nuclear repulsion energy = 31.765104933113 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.055942 -0.482424 -0.000000 -0.019192 0.110759 + 2 h -0.000000 -1.942473 -1.886351 0.000000 -0.041185 0.012140 + 3 c -0.000000 0.012083 -0.993273 0.000000 -0.015881 -0.076681 + 4 o 0.000000 0.008351 1.312640 -0.000000 0.076257 -0.046218 + + string: finished bead 10 energy= -113.752135 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729939601761 + One-electron energy = -218.035174930275 + Two-electron energy = 72.635659088516 + Nuclear repulsion energy = 31.669576239998 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.029047 -0.298500 -0.000000 -0.019058 0.100822 + 2 h 0.000000 -1.942669 -1.886473 -0.000000 -0.033885 0.010641 + 3 c -0.000000 0.002924 -1.011996 0.000000 -0.018712 -0.070203 + 4 o 0.000000 0.017065 1.318022 0.000000 0.071655 -0.041260 + + string: finished bead 11 energy= -113.729940 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711872020684 + One-electron energy = -217.763633551171 + Two-electron energy = 72.480265317904 + Nuclear repulsion energy = 31.571496212583 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.007900 -0.150451 0.000000 -0.012325 0.074086 + 2 h -0.000000 -1.942991 -1.886345 -0.000000 -0.023411 0.007989 + 3 c -0.000000 -0.004675 -1.045415 0.000000 -0.016620 -0.051013 + 4 o 0.000000 0.048925 1.309549 -0.000000 0.052356 -0.031062 + + string: finished bead 12 energy= -113.711872 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701345683087 + One-electron energy = -217.501889427738 + Two-electron energy = 72.312510465174 + Nuclear repulsion energy = 31.488033279476 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.991218 -0.023459 0.000000 -0.001813 0.030789 + 2 h -0.000000 -1.943207 -1.886317 0.000000 -0.010397 0.003895 + 3 c -0.000000 -0.012853 -1.086305 -0.000000 -0.007256 -0.020540 + 4 o 0.000000 0.092485 1.292374 -0.000000 0.019466 -0.014144 + + string: finished bead 13 energy= -113.701346 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700322439116 + One-electron energy = -217.299389582806 + Two-electron energy = 72.162500001808 + Nuclear repulsion energy = 31.436567141882 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.980320 0.088503 -0.000000 0.006398 -0.017861 + 2 h 0.000000 -1.943454 -1.886069 -0.000000 0.003441 -0.000872 + 3 c -0.000000 -0.021172 -1.132177 0.000000 0.006056 0.011757 + 4 o 0.000000 0.144438 1.266804 0.000000 -0.015895 0.006976 + + string: finished bead 14 energy= -113.700322 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707847690382 + One-electron energy = -217.190067080747 + Two-electron energy = 72.059229136470 + Nuclear repulsion energy = 31.422990253896 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974025 0.206283 0.000000 0.007466 -0.055331 + 2 h -0.000000 -1.943460 -1.885979 0.000000 0.015267 -0.005141 + 3 c -0.000000 -0.027992 -1.175100 -0.000000 0.016502 0.034858 + 4 o 0.000000 0.192480 1.239508 0.000000 -0.039236 0.025614 + + string: finished bead 15 energy= -113.707848 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720709806189 + One-electron energy = -217.159425611006 + Two-electron energy = 72.005153880682 + Nuclear repulsion energy = 31.433561924134 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.969599 0.340992 0.000000 -0.000233 -0.072571 + 2 h 0.000000 -1.943947 -1.885674 -0.000000 0.023677 -0.007999 + 3 c -0.000000 -0.032411 -1.213140 0.000000 0.019487 0.044064 + 4 o 0.000000 0.228097 1.214058 -0.000000 -0.042931 0.036506 + + string: finished bead 16 energy= -113.720710 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735176908668 + One-electron energy = -217.161677903178 + Two-electron energy = 71.982539706668 + Nuclear repulsion energy = 31.443961287842 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.968593 0.501326 0.000000 -0.012663 -0.071807 + 2 h 0.000000 -1.944164 -1.885428 0.000000 0.027666 -0.009370 + 3 c 0.000000 -0.031314 -1.244198 -0.000000 0.015893 0.042639 + 4 o -0.000000 0.242211 1.193079 0.000000 -0.030895 0.038537 + + string: finished bead 17 energy= -113.735177 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748168063959 + One-electron energy = -217.152164685079 + Two-electron energy = 71.969393702401 + Nuclear repulsion energy = 31.434602918719 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.976035 0.662553 -0.000000 -0.020778 -0.063328 + 2 h -0.000000 -1.944494 -1.884398 0.000000 0.027257 -0.009494 + 3 c 0.000000 -0.021965 -1.273576 0.000000 0.010709 0.036971 + 4 o 0.000000 0.240365 1.169514 -0.000000 -0.017189 0.035851 + + string: finished bead 18 energy= -113.748168 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758927735084 + One-electron energy = -217.122784072293 + Two-electron energy = 71.955709401228 + Nuclear repulsion energy = 31.408146935981 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.989450 0.803078 -0.000000 -0.021122 -0.054088 + 2 h 0.000000 -1.944834 -1.883666 -0.000000 0.024358 -0.008584 + 3 c -0.000000 -0.005763 -1.310085 0.000000 0.007008 0.030967 + 4 o 0.000000 0.234656 1.134844 0.000000 -0.010244 0.031704 + + string: finished bead 19 energy= -113.758928 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.3s + + + Starting SCF solution at 106.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767700521418 + One-electron energy = -217.076705339142 + Two-electron energy = 71.937960502423 + Nuclear repulsion energy = 31.371044315301 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.999062 0.933734 0.000000 -0.017023 -0.044621 + 2 h 0.000000 -1.945500 -1.882118 -0.000000 0.020248 -0.007067 + 3 c -0.000000 0.013375 -1.349754 0.000000 0.004736 0.025347 + 4 o -0.000000 0.227706 1.095092 -0.000000 -0.007961 0.026341 + + string: finished bead 20 energy= -113.767701 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774577969889 + One-electron energy = -217.004076977971 + Two-electron energy = 71.909441579696 + Nuclear repulsion energy = 31.320057428386 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.003122 1.059427 0.000000 -0.011632 -0.034393 + 2 h 0.000000 -1.946424 -1.879515 0.000000 0.015539 -0.005312 + 3 c 0.000000 0.033937 -1.391377 0.000000 0.003171 0.019683 + 4 o -0.000000 0.224326 1.053106 -0.000000 -0.007078 0.020021 + + string: finished bead 21 energy= -113.774578 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779505162353 + One-electron energy = -216.901799598988 + Two-electron energy = 71.867944924533 + Nuclear repulsion energy = 31.254349512101 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.996972 1.183137 -0.000000 -0.006707 -0.023490 + 2 h 0.000000 -1.947271 -1.877221 0.000000 0.010699 -0.003315 + 3 c -0.000000 0.054650 -1.434755 0.000000 0.001929 0.013600 + 4 o -0.000000 0.222810 1.010422 0.000000 -0.005921 0.013205 + + string: finished bead 22 energy= -113.779505 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 106.2s + + + Starting SCF solution at 106.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782490940944 + One-electron energy = -216.756834250500 + Two-electron energy = 71.807291297263 + Nuclear repulsion energy = 31.167052012294 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.976150 1.312978 -0.000000 -0.002709 -0.012040 + 2 h -0.000000 -1.947648 -1.876492 0.000000 0.005701 -0.001331 + 3 c -0.000000 0.075135 -1.476017 0.000000 0.000861 0.006993 + 4 o 0.000000 0.220250 0.971853 -0.000000 -0.003853 0.006378 + + string: finished bead 23 energy= -113.782491 + + string: sum0,sum0_old= 0.21103219798997333 0.21098530503258178 2 F 1.2500000000000002E-002 1 + string: gmax,grms,xrms,xmax= 0.11075861186856351 2.7069368065493978E-002 1.2675483968810194E-003 1.1658314849411511E-002 + string: switching to damped Verlet, stepsize= 2.5000000000000005E-002 +@zts 25 0.001268 0.011658 -113.8663312 -113.7013457 -113.7835161 -113.7003224 -113.7776475 108.9 + string: Path Energy # 25 + string: 1 -113.86633121957185 + string: 2 -113.86476267676045 + string: 3 -113.86049204106014 + string: 4 -113.85383955255577 + string: 5 -113.84450589484143 + string: 6 -113.83196026166397 + string: 7 -113.81587492205797 + string: 8 -113.79656192309662 + string: 9 -113.77497675851558 + string: 10 -113.75213501162472 + string: 11 -113.72993960176146 + string: 12 -113.71187202068367 + string: 13 -113.70134568308715 + string: 14 -113.70032243911560 + string: 15 -113.70784769038153 + string: 16 -113.72070980618940 + string: 17 -113.73517690866797 + string: 18 -113.74816806395917 + string: 19 -113.75892773508376 + string: 20 -113.76770052141788 + string: 21 -113.77457796988909 + string: 22 -113.77950516235336 + string: 23 -113.78249094094389 + string: 24 -113.78351608545202 + string: iteration # 26 + string: Damped Verlet step, stepsize= 2.5000000000000005E-002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 108.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864760298182 + One-electron energy = -218.217213384171 + Two-electron energy = 72.594434014325 + Nuclear repulsion energy = 31.758019071664 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.833639 -1.884732 0.000000 0.008168 0.011944 + 2 h -0.000000 -1.791414 -2.023524 0.000000 -0.015080 -0.001496 + 3 c -0.000000 0.000397 -0.933890 -0.000000 -0.000189 -0.007432 + 4 o -0.000000 -0.000058 1.306328 -0.000000 0.007101 -0.003016 + + string: finished bead 2 energy= -113.864760 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 109.0s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860487333153 + One-electron energy = -218.271377449136 + Two-electron energy = 72.637624959364 + Nuclear repulsion energy = 31.773265156619 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.901954 -1.754422 0.000000 0.014736 0.023411 + 2 h -0.000000 -1.847171 -1.985240 0.000000 -0.027547 0.000286 + 3 c -0.000000 0.000443 -0.933993 -0.000000 0.000694 -0.011963 + 4 o -0.000000 -0.000239 1.304226 -0.000000 0.012117 -0.011735 + + string: finished bead 3 energy= -113.860487 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 108.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853826838409 + One-electron energy = -218.378511997150 + Two-electron energy = 72.708345016295 + Nuclear repulsion energy = 31.816340142446 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958312 -1.614395 0.000000 0.017704 0.036464 + 2 h -0.000000 -1.892039 -1.938844 -0.000000 -0.035751 0.004163 + 3 c 0.000000 0.000679 -0.934241 -0.000000 0.000324 -0.019433 + 4 o -0.000000 -0.000347 1.303071 -0.000000 0.017723 -0.021194 + + string: finished bead 4 energy= -113.853827 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844492872512 + One-electron energy = -218.483327704956 + Two-electron energy = 72.780038644640 + Nuclear repulsion energy = 31.858796187804 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005031 -1.452982 0.000000 0.016399 0.051769 + 2 h -0.000000 -1.921002 -1.903346 -0.000000 -0.040878 0.007991 + 3 c 0.000000 0.001799 -0.936984 -0.000000 -0.001122 -0.030680 + 4 o 0.000000 -0.000258 1.302922 0.000000 0.025601 -0.029081 + + string: finished bead 5 energy= -113.844493 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831949372874 + One-electron energy = -218.562269970738 + Two-electron energy = 72.840221199366 + Nuclear repulsion energy = 31.890099398498 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.043369 -1.270166 -0.000000 0.011113 0.068416 + 2 h -0.000000 -1.935471 -1.886683 -0.000000 -0.044512 0.010530 + 3 c 0.000000 0.006367 -0.943134 0.000000 -0.002573 -0.043092 + 4 o 0.000000 -0.000411 1.302479 0.000000 0.035972 -0.035854 + + string: finished bead 6 energy= -113.831949 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815861426164 + One-electron energy = -218.596321729255 + Two-electron energy = 72.878300981817 + Nuclear repulsion energy = 31.902159321274 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.071816 -1.071184 0.000000 0.003076 0.084800 + 2 h -0.000000 -1.938435 -1.884499 -0.000000 -0.046817 0.011870 + 3 c 0.000000 0.014265 -0.952257 -0.000000 -0.004436 -0.055110 + 4 o 0.000000 -0.000257 1.302305 0.000000 0.048177 -0.041560 + + string: finished bead 7 energy= -113.815861 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 109.0s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796523731442 + One-electron energy = -218.567047954771 + Two-electron energy = 72.883107741384 + Nuclear repulsion energy = 31.887416481945 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080202 -0.871451 -0.000000 -0.005983 0.098958 + 2 h -0.000000 -1.942006 -1.885799 0.000000 -0.047213 0.012598 + 3 c -0.000000 0.016591 -0.965214 -0.000000 -0.007396 -0.065927 + 4 o 0.000000 -0.000154 1.302351 0.000000 0.060593 -0.045629 + + string: finished bead 8 energy= -113.796524 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774859629769 + One-electron energy = -218.461900072329 + Two-electron energy = 72.845491198685 + Nuclear repulsion energy = 31.841549243875 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.074415 -0.673402 -0.000000 -0.014134 0.108611 + 2 h 0.000000 -1.942314 -1.886126 -0.000000 -0.045427 0.012716 + 3 c -0.000000 0.016727 -0.978180 0.000000 -0.011465 -0.073905 + 4 o 0.000000 0.003244 1.306593 -0.000000 0.071026 -0.047422 + + string: finished bead 9 energy= -113.774860 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 109.0s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752015076565 + One-electron energy = -218.277387068496 + Two-electron energy = 72.760745613958 + Nuclear repulsion energy = 31.764626377973 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.055801 -0.481460 -0.000000 -0.019208 0.110743 + 2 h -0.000000 -1.942474 -1.886352 0.000000 -0.041151 0.012135 + 3 c -0.000000 0.012035 -0.993371 0.000000 -0.015904 -0.076679 + 4 o 0.000000 0.008397 1.312668 -0.000000 0.076264 -0.046199 + + string: finished bead 10 energy= -113.752015 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729851733835 + One-electron energy = -218.034064366111 + Two-electron energy = 72.635055149290 + Nuclear repulsion energy = 31.669157482986 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.028956 -0.297864 -0.000000 -0.019041 0.100747 + 2 h 0.000000 -1.942670 -1.886473 -0.000000 -0.033845 0.010633 + 3 c -0.000000 0.002892 -1.012140 0.000000 -0.018721 -0.070151 + 4 o 0.000000 0.017202 1.317985 0.000000 0.071606 -0.041230 + + string: finished bead 11 energy= -113.729852 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 108.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711818997943 + One-electron energy = -217.762705121261 + Two-electron energy = 72.479697305801 + Nuclear repulsion energy = 31.571188817517 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.007840 -0.149991 0.000000 -0.012291 0.073959 + 2 h -0.000000 -1.942992 -1.886345 -0.000000 -0.023366 0.007977 + 3 c -0.000000 -0.004705 -1.045563 0.000000 -0.016603 -0.050921 + 4 o 0.000000 0.049083 1.309487 -0.000000 0.052261 -0.031016 + + string: finished bead 12 energy= -113.711819 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701320174319 + One-electron energy = -217.500966580564 + Two-electron energy = 72.311850001474 + Nuclear repulsion energy = 31.487796404771 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.991170 -0.022969 0.000000 -0.001767 0.030580 + 2 h -0.000000 -1.943208 -1.886316 0.000000 -0.010336 0.003875 + 3 c -0.000000 -0.012890 -1.086506 -0.000000 -0.007206 -0.020392 + 4 o 0.000000 0.092713 1.292262 -0.000000 0.019308 -0.014063 + + string: finished bead 13 energy= -113.701320 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 108.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700332145659 + One-electron energy = -217.299045612226 + Two-electron energy = 72.162192724264 + Nuclear repulsion energy = 31.436520742303 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.980303 0.088816 -0.000000 0.006414 -0.017983 + 2 h 0.000000 -1.943454 -1.886069 -0.000000 0.003475 -0.000885 + 3 c -0.000000 -0.021190 -1.132291 0.000000 0.006092 0.011840 + 4 o 0.000000 0.144565 1.266732 0.000000 -0.015981 0.007028 + + string: finished bead 14 energy= -113.700332 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 108.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707888579108 + One-electron energy = -217.189871526994 + Two-electron energy = 72.058965600664 + Nuclear repulsion energy = 31.423017347222 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974008 0.206786 0.000000 0.007459 -0.055436 + 2 h -0.000000 -1.943462 -1.885978 0.000000 0.015303 -0.005155 + 3 c -0.000000 -0.028008 -1.175242 -0.000000 0.016532 0.034923 + 4 o 0.000000 0.192613 1.239413 0.000000 -0.039294 0.025668 + + string: finished bead 15 energy= -113.707889 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 108.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720734603319 + One-electron energy = -217.159412795579 + Two-electron energy = 72.005091399042 + Nuclear repulsion energy = 31.433586793218 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.969597 0.341268 0.000000 -0.000247 -0.072584 + 2 h 0.000000 -1.943947 -1.885674 -0.000000 0.023686 -0.008002 + 3 c -0.000000 -0.032409 -1.213193 -0.000000 0.019488 0.044071 + 4 o 0.000000 0.228121 1.214022 -0.000000 -0.042927 0.036514 + + string: finished bead 16 energy= -113.720735 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 109.0s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735198091158 + One-electron energy = -217.161702678441 + Two-electron energy = 71.982534710682 + Nuclear repulsion energy = 31.443969876601 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.968605 0.501577 0.000000 -0.012674 -0.071798 + 2 h 0.000000 -1.944165 -1.885427 0.000000 0.027665 -0.009370 + 3 c 0.000000 -0.031299 -1.244243 -0.000000 0.015888 0.042634 + 4 o -0.000000 0.242208 1.193042 0.000000 -0.030879 0.038534 + + string: finished bead 17 energy= -113.735198 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748188192438 + One-electron energy = -217.152166777456 + Two-electron energy = 71.969388225627 + Nuclear repulsion energy = 31.434590359390 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.976058 0.662799 -0.000000 -0.020782 -0.063313 + 2 h -0.000000 -1.944495 -1.884396 0.000000 0.027253 -0.009493 + 3 c 0.000000 -0.021937 -1.273640 0.000000 0.010704 0.036962 + 4 o 0.000000 0.240355 1.169453 -0.000000 -0.017175 0.035844 + + string: finished bead 18 energy= -113.748188 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 109.0s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758941849427 + One-electron energy = -217.122769567437 + Two-electron energy = 71.955705363520 + Nuclear repulsion energy = 31.408122354490 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.989464 0.803270 0.000000 -0.021120 -0.054074 + 2 h 0.000000 -1.944835 -1.883665 -0.000000 0.024352 -0.008581 + 3 c -0.000000 -0.005735 -1.310144 0.000000 0.007005 0.030960 + 4 o 0.000000 0.234646 1.134785 0.000000 -0.010236 0.031696 + + string: finished bead 19 energy= -113.758942 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 109.0s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767708360068 + One-electron energy = -217.076661287972 + Two-electron energy = 71.937939583980 + Nuclear repulsion energy = 31.371013343924 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.999261 0.933080 0.000000 -0.017020 -0.044610 + 2 h 0.000000 -1.945305 -1.882898 -0.000000 0.020243 -0.007065 + 3 c -0.000000 0.013591 -1.350578 0.000000 0.004734 0.025342 + 4 o -0.000000 0.227897 1.094269 -0.000000 -0.007957 0.026334 + + string: finished bead 20 energy= -113.767708 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774582577218 + One-electron energy = -217.004017052633 + Two-electron energy = 71.909413100618 + Nuclear repulsion energy = 31.320021374797 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.002313 1.059134 0.000000 -0.011618 -0.034389 + 2 h 0.000000 -1.946081 -1.881446 0.000000 0.015537 -0.005304 + 3 c 0.000000 0.034107 -1.392571 0.000000 0.003162 0.019680 + 4 o -0.000000 0.223523 1.051987 -0.000000 -0.007082 0.020014 + + string: finished bead 21 energy= -113.774583 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 108.9s + + + Starting SCF solution at 108.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779506689308 + One-electron energy = -216.901755391565 + Two-electron energy = 71.867925099223 + Nuclear repulsion energy = 31.254323603034 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.996112 1.182209 -0.000000 -0.006698 -0.023488 + 2 h 0.000000 -1.946928 -1.879738 0.000000 0.010698 -0.003310 + 3 c -0.000000 0.054828 -1.436507 0.000000 0.001923 0.013598 + 4 o -0.000000 0.222024 1.008736 -0.000000 -0.005923 0.013200 + + string: finished bead 22 energy= -113.779507 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 109.0s + + + Starting SCF solution at 109.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782492042131 + One-electron energy = -216.756720106957 + Two-electron energy = 71.807246756111 + Nuclear repulsion energy = 31.166981308715 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.976134 1.311493 -0.000000 -0.002710 -0.012028 + 2 h -0.000000 -1.947649 -1.878053 0.000000 0.005696 -0.001330 + 3 c -0.000000 0.075146 -1.477597 0.000000 0.000863 0.006986 + 4 o 0.000000 0.220252 0.970277 0.000000 -0.003850 0.006372 + + string: finished bead 23 energy= -113.782492 + + string: gmax,grms,xrms,xmax= 0.11074309811523353 2.7067063587547076E-002 3.7360800494322665E-004 7.4272879949159910E-003 + string: switching to fixed point, stepsize= 2.5000000000000005E-002 +@zts 26 0.000374 0.007427 -113.8663312 -113.7013202 -113.7835161 -113.7003321 -113.7776328 111.4 + string: Path Energy # 26 + string: 1 -113.86633121957185 + string: 2 -113.86476029818162 + string: 3 -113.86048733315279 + string: 4 -113.85382683840933 + string: 5 -113.84449287251172 + string: 6 -113.83194937287425 + string: 7 -113.81586142616410 + string: 8 -113.79652373144179 + string: 9 -113.77485962976945 + string: 10 -113.75201507656526 + string: 11 -113.72985173383532 + string: 12 -113.71181899794279 + string: 13 -113.70132017431906 + string: 14 -113.70033214565919 + string: 15 -113.70788857910820 + string: 16 -113.72073460331886 + string: 17 -113.73519809115828 + string: 18 -113.74818819243833 + string: 19 -113.75894184942668 + string: 20 -113.76770836006767 + string: 21 -113.77458257721784 + string: 22 -113.77950668930828 + string: 23 -113.78249204213122 + string: 24 -113.78351608545202 + string: iteration # 27 + string: Fixed Point step + string: = 8.7915111750277979E-003 + string: = 8.7915111750277979E-003 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.4s + + + Starting SCF solution at 111.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864760944413 + One-electron energy = -218.219931587865 + Two-electron energy = 72.595727200037 + Nuclear repulsion energy = 31.759443443415 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.833941 -1.884438 0.000000 0.008178 0.011941 + 2 h -0.000000 -1.791095 -2.023313 0.000000 -0.015049 -0.001463 + 3 c -0.000000 0.000597 -0.933704 -0.000000 -0.000223 -0.007326 + 4 o -0.000000 -0.000042 1.306394 -0.000000 0.007095 -0.003152 + + string: finished bead 2 energy= -113.864761 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860488921988 + One-electron energy = -218.273051672417 + Two-electron energy = 72.638456639681 + Nuclear repulsion energy = 31.774106110749 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902276 -1.753775 0.000000 0.014734 0.023422 + 2 h -0.000000 -1.846682 -1.984838 0.000000 -0.027472 0.000349 + 3 c -0.000000 0.000621 -0.933694 -0.000000 0.000625 -0.011996 + 4 o -0.000000 -0.000351 1.304511 -0.000000 0.012113 -0.011775 + + string: finished bead 3 energy= -113.860489 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853825754472 + One-electron energy = -218.379121689538 + Two-electron energy = 72.708697706336 + Nuclear repulsion energy = 31.816598228730 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958477 -1.613217 0.000000 0.017672 0.036501 + 2 h -0.000000 -1.891520 -1.938493 -0.000000 -0.035660 0.004220 + 3 c 0.000000 0.000686 -0.933792 -0.000000 0.000251 -0.019575 + 4 o -0.000000 -0.000791 1.303596 -0.000000 0.017738 -0.021146 + + string: finished bead 4 energy= -113.853826 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.4s + + + Starting SCF solution at 111.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844482255658 + One-electron energy = -218.484362683094 + Two-electron energy = 72.780589760200 + Nuclear repulsion energy = 31.859290667235 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005290 -1.451527 0.000000 0.016328 0.051822 + 2 h -0.000000 -1.920221 -1.903651 -0.000000 -0.040803 0.008016 + 3 c 0.000000 0.001913 -0.936708 -0.000000 -0.001169 -0.030777 + 4 o 0.000000 -0.000898 1.303254 0.000000 0.025645 -0.029062 + + string: finished bead 5 energy= -113.844482 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831928138394 + One-electron energy = -218.563972733687 + Two-electron energy = 72.841069820671 + Nuclear repulsion energy = 31.890974774621 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044088 -1.268077 -0.000000 0.011010 0.068476 + 2 h -0.000000 -1.934029 -1.887300 -0.000000 -0.044457 0.010523 + 3 c 0.000000 0.006990 -0.942642 0.000000 -0.002595 -0.043121 + 4 o 0.000000 -0.000923 1.302976 0.000000 0.036042 -0.035878 + + string: finished bead 6 energy= -113.831928 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.4s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815839919778 + One-electron energy = -218.598164448661 + Two-electron energy = 72.879189374229 + Nuclear repulsion energy = 31.903135154654 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072351 -1.069178 0.000000 0.002956 0.084843 + 2 h -0.000000 -1.936952 -1.885614 -0.000000 -0.046769 0.011846 + 3 c 0.000000 0.014835 -0.951977 -0.000000 -0.004440 -0.055097 + 4 o 0.000000 -0.001067 1.302561 0.000000 0.048252 -0.041593 + + string: finished bead 7 energy= -113.815840 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796509751497 + One-electron energy = -218.568678946630 + Two-electron energy = 72.883873641975 + Nuclear repulsion energy = 31.888295553158 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080977 -0.869363 -0.000000 -0.006114 0.098982 + 2 h -0.000000 -1.940055 -1.887105 0.000000 -0.047171 0.012565 + 3 c -0.000000 0.017564 -0.964905 -0.000000 -0.007381 -0.065911 + 4 o 0.000000 -0.000800 1.302630 0.000000 0.060666 -0.045636 + + string: finished bead 8 energy= -113.796510 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.4s + + + Starting SCF solution at 111.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774853453736 + One-electron energy = -218.462994569160 + Two-electron energy = 72.845996799274 + Nuclear repulsion energy = 31.842144316149 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.074984 -0.671425 -0.000000 -0.014264 0.108612 + 2 h 0.000000 -1.940405 -1.887628 -0.000000 -0.045392 0.012680 + 3 c -0.000000 0.017655 -0.977973 0.000000 -0.011435 -0.073901 + 4 o 0.000000 0.002403 1.306786 -0.000000 0.071091 -0.047391 + + string: finished bead 9 energy= -113.774853 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752003916007 + One-electron energy = -218.278132690331 + Two-electron energy = 72.761076934142 + Nuclear repulsion energy = 31.765051840182 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056219 -0.479788 -0.000000 -0.019321 0.110731 + 2 h -0.000000 -1.940669 -1.888031 0.000000 -0.041119 0.012104 + 3 c -0.000000 0.012933 -0.993426 0.000000 -0.015878 -0.076677 + 4 o 0.000000 0.007560 1.312614 -0.000000 0.076319 -0.046158 + + string: finished bead 10 energy= -113.752004 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729837650999 + One-electron energy = -218.034380208097 + Two-electron energy = 72.635172824527 + Nuclear repulsion energy = 31.669369732571 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.029762 -0.297516 -0.000000 -0.019101 0.100725 + 2 h 0.000000 -1.940860 -1.888318 -0.000000 -0.033812 0.010617 + 3 c -0.000000 0.004104 -1.012954 0.000000 -0.018717 -0.070144 + 4 o 0.000000 0.017316 1.317194 0.000000 0.071630 -0.041198 + + string: finished bead 11 energy= -113.729838 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711827532110 + One-electron energy = -217.763200051649 + Two-electron energy = 72.479930288718 + Nuclear repulsion energy = 31.571442230821 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.008249 -0.149343 0.000000 -0.012361 0.073966 + 2 h -0.000000 -1.941283 -1.888277 -0.000000 -0.023353 0.007964 + 3 c -0.000000 -0.003659 -1.046143 0.000000 -0.016590 -0.050940 + 4 o 0.000000 0.048597 1.308934 -0.000000 0.052304 -0.030990 + + string: finished bead 12 energy= -113.711828 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701330023626 + One-electron energy = -217.501535252992 + Two-electron energy = 72.312168291340 + Nuclear repulsion energy = 31.488036938026 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.991531 -0.022909 0.000000 -0.001823 0.030647 + 2 h -0.000000 -1.941823 -1.887953 0.000000 -0.010339 0.003876 + 3 c -0.000000 -0.011956 -1.087117 -0.000000 -0.007222 -0.020446 + 4 o 0.000000 0.092492 1.291683 0.000000 0.019384 -0.014077 + + string: finished bead 13 energy= -113.701330 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.4s + + + Starting SCF solution at 111.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700333046391 + One-electron energy = -217.299139341050 + Two-electron energy = 72.162201581235 + Nuclear repulsion energy = 31.436604713423 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.979729 0.090570 -0.000000 0.006404 -0.017988 + 2 h 0.000000 -1.942086 -1.887944 -0.000000 0.003492 -0.000887 + 3 c -0.000000 -0.020578 -1.132353 0.000000 0.006076 0.011850 + 4 o 0.000000 0.143053 1.266838 0.000000 -0.015973 0.007025 + + string: finished bead 14 energy= -113.700333 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.4s + + + Starting SCF solution at 111.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707879660099 + One-electron energy = -217.189898949538 + Two-electron energy = 72.058999365835 + Nuclear repulsion energy = 31.423019923604 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.973338 0.207875 0.000000 0.007486 -0.055410 + 2 h -0.000000 -1.942386 -1.887945 0.000000 0.015309 -0.005144 + 3 c -0.000000 -0.027542 -1.175595 -0.000000 0.016489 0.034921 + 4 o 0.000000 0.191166 1.239237 0.000000 -0.039284 0.025633 + + string: finished bead 15 energy= -113.707880 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720732130861 + One-electron energy = -217.159078203155 + Two-electron energy = 72.004946252742 + Nuclear repulsion energy = 31.433399819552 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.969359 0.342040 0.000000 -0.000192 -0.072583 + 2 h 0.000000 -1.942689 -1.887571 -0.000000 0.023692 -0.007990 + 3 c -0.000000 -0.031623 -1.213745 -0.000000 0.019450 0.044078 + 4 o 0.000000 0.227287 1.213656 -0.000000 -0.042949 0.036495 + + string: finished bead 16 energy= -113.720732 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735224657889 + One-electron energy = -217.160891438400 + Two-electron energy = 71.982145402181 + Nuclear repulsion energy = 31.443521378329 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.966207 0.506195 0.000000 -0.012552 -0.071810 + 2 h 0.000000 -1.942932 -1.887232 0.000000 0.027676 -0.009334 + 3 c 0.000000 -0.031046 -1.243097 -0.000000 0.015810 0.042638 + 4 o -0.000000 0.238679 1.194649 0.000000 -0.030933 0.038505 + + string: finished bead 17 energy= -113.735225 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.4s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748190633767 + One-electron energy = -217.150967161707 + Two-electron energy = 71.968852556818 + Nuclear repulsion energy = 31.433923971122 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.975053 0.666701 -0.000000 -0.020666 -0.063337 + 2 h -0.000000 -1.943548 -1.883775 0.000000 0.027247 -0.009479 + 3 c 0.000000 -0.021467 -1.271389 0.000000 0.010676 0.036959 + 4 o 0.000000 0.238825 1.171946 -0.000000 -0.017257 0.035857 + + string: finished bead 18 energy= -113.748191 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758944048049 + One-electron energy = -217.121495906300 + Two-electron energy = 71.955122786876 + Nuclear repulsion energy = 31.407429071375 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.991318 0.802920 0.000000 -0.021084 -0.054066 + 2 h 0.000000 -1.943879 -1.883067 -0.000000 0.024332 -0.008607 + 3 c -0.000000 -0.004605 -1.309945 0.000000 0.007010 0.030950 + 4 o 0.000000 0.236516 1.134941 0.000000 -0.010258 0.031723 + + string: finished bead 19 energy= -113.758944 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767713227039 + One-electron energy = -217.075367975160 + Two-electron energy = 71.937347471039 + Nuclear repulsion energy = 31.370307277081 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.001322 0.932568 0.000000 -0.016992 -0.044595 + 2 h 0.000000 -1.944049 -1.882730 -0.000000 0.020223 -0.007092 + 3 c -0.000000 0.014988 -1.350705 0.000000 0.004731 0.025331 + 4 o -0.000000 0.229939 1.094117 0.000000 -0.007962 0.026356 + + string: finished bead 20 energy= -113.767713 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774586445760 + One-electron energy = -217.002831949880 + Two-electron energy = 71.908871674205 + Nuclear repulsion energy = 31.319373829916 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.004528 1.058398 0.000000 -0.011592 -0.034373 + 2 h 0.000000 -1.944510 -1.881717 0.000000 0.015518 -0.005326 + 3 c -0.000000 0.035784 -1.393052 0.000000 0.003158 0.019668 + 4 o -0.000000 0.225695 1.051500 -0.000000 -0.007084 0.020031 + + string: finished bead 21 energy= -113.774586 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.4s + + + Starting SCF solution at 111.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779508993337 + One-electron energy = -216.900736554599 + Two-electron energy = 71.867458507232 + Nuclear repulsion energy = 31.253769054030 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.998273 1.181416 -0.000000 -0.006676 -0.023474 + 2 h 0.000000 -1.945238 -1.880252 0.000000 0.010680 -0.003327 + 3 c -0.000000 0.056599 -1.437150 -0.000000 0.001922 0.013588 + 4 o -0.000000 0.224135 1.008099 -0.000000 -0.005925 0.013214 + + string: finished bead 22 energy= -113.779509 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 111.5s + + + Starting SCF solution at 111.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782493053139 + One-electron energy = -216.756081894681 + Two-electron energy = 71.806952148598 + Nuclear repulsion energy = 31.166636692944 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.978413 1.310026 -0.000000 -0.002699 -0.012024 + 2 h -0.000000 -1.945642 -1.879389 0.000000 0.005683 -0.001341 + 3 c -0.000000 0.077209 -1.479009 0.000000 0.000863 0.006981 + 4 o 0.000000 0.222502 0.968873 -0.000000 -0.003846 0.006383 + + string: finished bead 23 energy= -113.782493 + + string: sum0,sum0_old= 0.21102744108880536 0.21103219798997333 1 T 2.5000000000000005E-002 1 + string: gmax,grms,xrms,xmax= 0.11073061093033720 2.7069062976897457E-002 1.4779303335008189E-003 1.2441526466538105E-002 + string: switching to damped Verlet, stepsize= 2.5000000000000005E-002 +@zts 27 0.001478 0.012442 -113.8663312 -113.7013300 -113.7835161 -113.7003330 -113.7776309 113.9 + string: Path Energy # 27 + string: 1 -113.86633121957185 + string: 2 -113.86476094441338 + string: 3 -113.86048892198754 + string: 4 -113.85382575447250 + string: 5 -113.84448225565842 + string: 6 -113.83192813839381 + string: 7 -113.81583991977840 + string: 8 -113.79650975149730 + string: 9 -113.77485345373645 + string: 10 -113.75200391600748 + string: 11 -113.72983765099907 + string: 12 -113.71182753211042 + string: 13 -113.70133002362633 + string: 14 -113.70033304639138 + string: 15 -113.70787966009881 + string: 16 -113.72073213086117 + string: 17 -113.73522465788898 + string: 18 -113.74819063376719 + string: 19 -113.75894404804876 + string: 20 -113.76771322703918 + string: 21 -113.77458644575967 + string: 22 -113.77950899333717 + string: 23 -113.78249305313878 + string: 24 -113.78351608545202 + string: iteration # 28 + string: Damped Verlet step, stepsize= 2.5000000000000005E-002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864761562570 + One-electron energy = -218.219941608708 + Two-electron energy = 72.595726787087 + Nuclear repulsion energy = 31.759453259050 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.833924 -1.884467 0.000000 0.008175 0.011938 + 2 h -0.000000 -1.791086 -2.023314 0.000000 -0.015046 -0.001462 + 3 c -0.000000 0.000597 -0.933704 -0.000000 -0.000223 -0.007324 + 4 o -0.000000 -0.000042 1.306394 -0.000000 0.007093 -0.003152 + + string: finished bead 2 energy= -113.864762 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860491889701 + One-electron energy = -218.273025119115 + Two-electron energy = 72.638430419182 + Nuclear repulsion energy = 31.774102810232 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902240 -1.753844 0.000000 0.014729 0.023415 + 2 h -0.000000 -1.846653 -1.984859 0.000000 -0.027464 0.000348 + 3 c -0.000000 0.000621 -0.933694 -0.000000 0.000624 -0.011993 + 4 o -0.000000 -0.000350 1.304512 -0.000000 0.012111 -0.011771 + + string: finished bead 3 energy= -113.860492 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853832737682 + One-electron energy = -218.379035013125 + Two-electron energy = 72.708633648816 + Nuclear repulsion energy = 31.816568626627 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958428 -1.613341 0.000000 0.017668 0.036487 + 2 h -0.000000 -1.891481 -1.938533 -0.000000 -0.035652 0.004217 + 3 c 0.000000 0.000686 -0.933792 -0.000000 0.000252 -0.019565 + 4 o -0.000000 -0.000791 1.303597 -0.000000 0.017733 -0.021139 + + string: finished bead 4 energy= -113.853833 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844495360858 + One-electron energy = -218.484245890739 + Two-electron energy = 72.780499822033 + Nuclear repulsion energy = 31.859250707848 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005232 -1.451725 0.000000 0.016327 0.051799 + 2 h -0.000000 -1.920186 -1.903693 -0.000000 -0.040797 0.008012 + 3 c 0.000000 0.001912 -0.936705 -0.000000 -0.001166 -0.030754 + 4 o 0.000000 -0.000898 1.303254 0.000000 0.025636 -0.029056 + + string: finished bead 5 energy= -113.844495 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831950307927 + One-electron energy = -218.563878727830 + Two-electron energy = 72.840984972475 + Nuclear repulsion energy = 31.890943447429 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044026 -1.268367 -0.000000 0.011016 0.068451 + 2 h -0.000000 -1.934007 -1.887326 -0.000000 -0.044452 0.010519 + 3 c 0.000000 0.006982 -0.942633 0.000000 -0.002589 -0.043103 + 4 o 0.000000 -0.000923 1.302976 0.000000 0.036026 -0.035867 + + string: finished bead 6 energy= -113.831950 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 114.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815866549474 + One-electron energy = -218.598150814313 + Two-electron energy = 72.879147210598 + Nuclear repulsion energy = 31.903137054240 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072308 -1.069479 0.000000 0.002966 0.084820 + 2 h -0.000000 -1.936947 -1.885616 -0.000000 -0.046766 0.011845 + 3 c 0.000000 0.014823 -0.951963 -0.000000 -0.004433 -0.055081 + 4 o 0.000000 -0.001066 1.302562 0.000000 0.048234 -0.041585 + + string: finished bead 7 energy= -113.815867 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796542261769 + One-electron energy = -218.568770921748 + Two-electron energy = 72.883890578743 + Nuclear repulsion energy = 31.888338081237 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080963 -0.869677 -0.000000 -0.006104 0.098962 + 2 h -0.000000 -1.940050 -1.887102 0.000000 -0.047171 0.012565 + 3 c -0.000000 0.017560 -0.964885 -0.000000 -0.007373 -0.065897 + 4 o 0.000000 -0.000800 1.302630 0.000000 0.060648 -0.045630 + + string: finished bead 8 energy= -113.796542 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774894582492 + One-electron energy = -218.463228067224 + Two-electron energy = 72.846087066762 + Nuclear repulsion energy = 31.842246417969 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.074995 -0.671785 -0.000000 -0.014254 0.108600 + 2 h 0.000000 -1.940404 -1.887627 -0.000000 -0.045396 0.012681 + 3 c -0.000000 0.017654 -0.977949 0.000000 -0.011425 -0.073893 + 4 o 0.000000 0.002397 1.306778 -0.000000 0.071075 -0.047388 + + string: finished bead 9 energy= -113.774895 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752051758716 + One-electron energy = -218.278569087768 + Two-electron energy = 72.761290613250 + Nuclear repulsion energy = 31.765226715802 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056258 -0.480187 -0.000000 -0.019317 0.110737 + 2 h -0.000000 -1.940669 -1.888030 0.000000 -0.041130 0.012107 + 3 c -0.000000 0.012943 -0.993394 0.000000 -0.015870 -0.076682 + 4 o 0.000000 0.007549 1.312602 -0.000000 0.076317 -0.046162 + + string: finished bead 10 energy= -113.752052 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729863478086 + One-electron energy = -218.034711412187 + Two-electron energy = 72.635355860130 + Nuclear repulsion energy = 31.669492073971 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.029794 -0.297741 -0.000000 -0.019106 0.100747 + 2 h 0.000000 -1.940860 -1.888317 -0.000000 -0.033822 0.010620 + 3 c -0.000000 0.004115 -1.012930 0.000000 -0.018716 -0.070160 + 4 o 0.000000 0.017304 1.317189 0.000000 0.071644 -0.041206 + + string: finished bead 11 energy= -113.729863 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711814027378 + One-electron energy = -217.762960601268 + Two-electron energy = 72.479782653636 + Nuclear repulsion energy = 31.571363920254 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.008625 -0.149227 0.000000 -0.012353 0.073934 + 2 h -0.000000 -1.940892 -1.888277 -0.000000 -0.023341 0.007962 + 3 c -0.000000 -0.003276 -1.046181 0.000000 -0.016586 -0.050917 + 4 o 0.000000 0.049028 1.308918 -0.000000 0.052280 -0.030979 + + string: finished bead 12 energy= -113.711814 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701329343639 + One-electron energy = -217.501510042032 + Two-electron energy = 72.312150096450 + Nuclear repulsion energy = 31.488030601943 + + Time for solution = 0.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.992116 -0.022896 0.000000 -0.001823 0.030648 + 2 h -0.000000 -1.941237 -1.887953 0.000000 -0.010338 0.003876 + 3 c -0.000000 -0.011371 -1.087122 -0.000000 -0.007226 -0.020447 + 4 o 0.000000 0.093084 1.291680 -0.000000 0.019387 -0.014076 + + string: finished bead 13 energy= -113.701329 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700337786004 + One-electron energy = -217.298965363971 + Two-electron energy = 72.162045388544 + Nuclear repulsion energy = 31.436582189422 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.980502 0.090721 -0.000000 0.006412 -0.018045 + 2 h 0.000000 -1.941305 -1.887944 -0.000000 0.003508 -0.000893 + 3 c -0.000000 -0.019806 -1.132409 0.000000 0.006092 0.011888 + 4 o 0.000000 0.143896 1.266802 0.000000 -0.016013 0.007050 + + string: finished bead 14 energy= -113.700338 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707887417181 + One-electron energy = -217.189861996465 + Two-electron energy = 72.058949632867 + Nuclear repulsion energy = 31.423024946417 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974117 0.207970 0.000000 0.007485 -0.055427 + 2 h -0.000000 -1.941605 -1.887945 0.000000 0.015315 -0.005146 + 3 c -0.000000 -0.026764 -1.175622 -0.000000 0.016493 0.034931 + 4 o 0.000000 0.191973 1.239219 0.000000 -0.039294 0.025643 + + string: finished bead 15 energy= -113.707887 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720715231941 + One-electron energy = -217.159085325541 + Two-electron energy = 72.004986547812 + Nuclear repulsion energy = 31.433383545788 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.970145 0.341878 0.000000 -0.000175 -0.072575 + 2 h 0.000000 -1.941908 -1.887571 -0.000000 0.023683 -0.007988 + 3 c -0.000000 -0.030837 -1.213699 0.000000 0.019452 0.044077 + 4 o 0.000000 0.228025 1.213687 -0.000000 -0.042960 0.036486 + + string: finished bead 16 energy= -113.720715 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735258416760 + One-electron energy = -217.160907299600 + Two-electron energy = 71.982114944233 + Nuclear repulsion energy = 31.443533938607 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.967007 0.506597 0.000000 -0.012570 -0.071796 + 2 h 0.000000 -1.942153 -1.887223 0.000000 0.027676 -0.009334 + 3 c 0.000000 -0.030242 -1.243165 -0.000000 0.015802 0.042630 + 4 o -0.000000 0.239457 1.194595 0.000000 -0.030907 0.038500 + + string: finished bead 17 energy= -113.735258 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748231276616 + One-electron energy = -217.150971246460 + Two-electron energy = 71.968844873291 + Nuclear repulsion energy = 31.433895096552 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.974201 0.669111 -0.000000 -0.020625 -0.063323 + 2 h -0.000000 -1.942469 -1.884899 0.000000 0.027245 -0.009455 + 3 c 0.000000 -0.020805 -1.271152 0.000000 0.010637 0.036949 + 4 o 0.000000 0.237513 1.172390 -0.000000 -0.017257 0.035829 + + string: finished bead 18 energy= -113.748231 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758961357978 + One-electron energy = -217.121473039147 + Two-electron energy = 71.955112769030 + Nuclear repulsion energy = 31.407398912139 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.991217 0.805104 -0.000000 -0.021062 -0.054058 + 2 h 0.000000 -1.942948 -1.882653 -0.000000 0.024329 -0.008595 + 3 c -0.000000 -0.003863 -1.308848 0.000000 0.006994 0.030943 + 4 o 0.000000 0.236256 1.136131 0.000000 -0.010260 0.031709 + + string: finished bead 19 energy= -113.758961 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767723812735 + One-electron energy = -217.075323102756 + Two-electron energy = 71.937333749799 + Nuclear repulsion energy = 31.370265540223 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.002108 0.933521 0.000000 -0.016990 -0.044581 + 2 h 0.000000 -1.943268 -1.881948 -0.000000 0.020217 -0.007090 + 3 c -0.000000 0.015797 -1.349982 0.000000 0.004729 0.025323 + 4 o -0.000000 0.230715 1.094840 -0.000000 -0.007956 0.026348 + + string: finished bead 20 energy= -113.767724 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774592932350 + One-electron energy = -217.002750123951 + Two-electron energy = 71.908834035683 + Nuclear repulsion energy = 31.319323155917 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005498 1.058925 0.000000 -0.011591 -0.034361 + 2 h 0.000000 -1.943534 -1.881325 0.000000 0.015513 -0.005324 + 3 c -0.000000 0.036784 -1.392711 0.000000 0.003157 0.019661 + 4 o -0.000000 0.226670 1.051842 -0.000000 -0.007078 0.020024 + + string: finished bead 21 energy= -113.774593 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779512106545 + One-electron energy = -216.900656822938 + Two-electron energy = 71.867428353693 + Nuclear repulsion energy = 31.253716362701 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.999625 1.181127 -0.000000 -0.006677 -0.023458 + 2 h 0.000000 -1.943871 -1.880642 0.000000 0.010675 -0.003325 + 3 c -0.000000 0.057982 -1.437574 0.000000 0.001924 0.013581 + 4 o -0.000000 0.225501 1.007677 -0.000000 -0.005922 0.013201 + + string: finished bead 22 energy= -113.779512 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 113.9s + + + Starting SCF solution at 113.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782493873751 + One-electron energy = -216.755996946817 + Two-electron energy = 71.806919005135 + Nuclear repulsion energy = 31.166584067930 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.979963 1.309304 -0.000000 -0.002700 -0.012016 + 2 h -0.000000 -1.944080 -1.880169 0.000000 0.005679 -0.001340 + 3 c -0.000000 0.078780 -1.479802 0.000000 0.000864 0.006977 + 4 o 0.000000 0.224065 0.968082 -0.000000 -0.003844 0.006379 + + string: finished bead 23 energy= -113.782494 + + string: gmax,grms,xrms,xmax= 0.11073710236810452 2.7065768724339471E-002 6.2204285260444620E-004 6.9877124296864827E-003 +@zts 28 0.000622 0.006988 -113.8663312 -113.7013293 -113.7835161 -113.7003378 -113.7776440 116.6 + string: Path Energy # 28 + string: 1 -113.86633121957185 + string: 2 -113.86476156257010 + string: 3 -113.86049188970132 + string: 4 -113.85383273768187 + string: 5 -113.84449536085774 + string: 6 -113.83195030792683 + string: 7 -113.81586654947444 + string: 8 -113.79654226176868 + string: 9 -113.77489458249241 + string: 10 -113.75205175871589 + string: 11 -113.72986347808597 + string: 12 -113.71181402737804 + string: 13 -113.70132934363917 + string: 14 -113.70033778600400 + string: 15 -113.70788741718088 + string: 16 -113.72071523194143 + string: 17 -113.73525841676025 + string: 18 -113.74823127661628 + string: 19 -113.75896135797831 + string: 20 -113.76772381273479 + string: 21 -113.77459293235000 + string: 22 -113.77951210654464 + string: 23 -113.78249387375149 + string: 24 -113.78351608545202 + string: iteration # 29 + string: Damped Verlet step, stepsize= 2.5000000000000005E-002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864761383983 + One-electron energy = -218.219975402475 + Two-electron energy = 72.595743117692 + Nuclear repulsion energy = 31.759470900801 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.833925 -1.884460 0.000000 0.008175 0.011940 + 2 h -0.000000 -1.791092 -2.023303 0.000000 -0.015047 -0.001461 + 3 c -0.000000 0.000597 -0.933704 -0.000000 -0.000222 -0.007325 + 4 o -0.000000 -0.000042 1.306394 -0.000000 0.007093 -0.003153 + + string: finished bead 2 energy= -113.864761 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860491092617 + One-electron energy = -218.273087247713 + Two-electron energy = 72.638460648810 + Nuclear repulsion energy = 31.774135506286 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902243 -1.753814 0.000000 0.014726 0.023419 + 2 h -0.000000 -1.846655 -1.984847 0.000000 -0.027464 0.000351 + 3 c -0.000000 0.000621 -0.933694 -0.000000 0.000626 -0.011999 + 4 o -0.000000 -0.000351 1.304513 -0.000000 0.012112 -0.011771 + + string: finished bead 3 energy= -113.860491 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853830631732 + One-electron energy = -218.379094418122 + Two-electron energy = 72.708664621960 + Nuclear repulsion energy = 31.816599164431 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958432 -1.613280 0.000000 0.017660 0.036497 + 2 h -0.000000 -1.891474 -1.938534 -0.000000 -0.035651 0.004218 + 3 c 0.000000 0.000687 -0.933795 -0.000000 0.000255 -0.019579 + 4 o -0.000000 -0.000791 1.303598 -0.000000 0.017736 -0.021136 + + string: finished bead 4 energy= -113.853831 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844491151610 + One-electron energy = -218.484301868443 + Two-electron energy = 72.780531534786 + Nuclear repulsion energy = 31.859279182047 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005236 -1.451635 0.000000 0.016314 0.051813 + 2 h -0.000000 -1.920173 -1.903710 -0.000000 -0.040797 0.008011 + 3 c 0.000000 0.001919 -0.936710 -0.000000 -0.001156 -0.030772 + 4 o 0.000000 -0.000898 1.303254 0.000000 0.025639 -0.029052 + + string: finished bead 5 energy= -113.844491 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831943655524 + One-electron energy = -218.563918186256 + Two-electron energy = 72.841010123286 + Nuclear repulsion energy = 31.890964407446 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044022 -1.268261 -0.000000 0.010995 0.068467 + 2 h -0.000000 -1.933991 -1.887348 -0.000000 -0.044454 0.010518 + 3 c 0.000000 0.006997 -0.942642 0.000000 -0.002570 -0.043125 + 4 o 0.000000 -0.000923 1.302976 0.000000 0.036028 -0.035860 + + string: finished bead 6 energy= -113.831944 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815857321585 + One-electron energy = -218.598146176318 + Two-electron energy = 72.879152973892 + Nuclear repulsion energy = 31.903135880841 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072283 -1.069377 0.000000 0.002943 0.084835 + 2 h -0.000000 -1.936949 -1.885622 -0.000000 -0.046768 0.011845 + 3 c 0.000000 0.014829 -0.951975 -0.000000 -0.004415 -0.055106 + 4 o 0.000000 -0.001066 1.302563 0.000000 0.048240 -0.041574 + + string: finished bead 7 energy= -113.815857 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796529506004 + One-electron energy = -218.568647223084 + Two-electron energy = 72.883847712874 + Nuclear repulsion energy = 31.888270004205 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080950 -0.869553 -0.000000 -0.006116 0.098976 + 2 h -0.000000 -1.940046 -1.887104 0.000000 -0.047169 0.012566 + 3 c -0.000000 0.017560 -0.964894 -0.000000 -0.007374 -0.065926 + 4 o 0.000000 -0.000793 1.302639 0.000000 0.060659 -0.045616 + + string: finished bead 8 energy= -113.796530 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774879260441 + One-electron energy = -218.462929247553 + Two-electron energy = 72.845957753254 + Nuclear repulsion energy = 31.842092233857 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.074958 -0.671659 -0.000000 -0.014267 0.108613 + 2 h 0.000000 -1.940404 -1.887628 -0.000000 -0.045390 0.012683 + 3 c -0.000000 0.017642 -0.977965 0.000000 -0.011433 -0.073935 + 4 o 0.000000 0.002404 1.306793 -0.000000 0.071090 -0.047361 + + string: finished bead 9 energy= -113.774879 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752034180771 + One-electron energy = -218.278121540670 + Two-electron energy = 72.761074559625 + Nuclear repulsion energy = 31.765012800274 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056221 -0.480060 -0.000000 -0.019322 0.110734 + 2 h -0.000000 -1.940669 -1.888031 0.000000 -0.041122 0.012106 + 3 c -0.000000 0.012927 -0.993418 0.000000 -0.015873 -0.076696 + 4 o 0.000000 0.007566 1.312615 -0.000000 0.076317 -0.046144 + + string: finished bead 10 energy= -113.752034 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729845642368 + One-electron energy = -218.034374079775 + Two-electron energy = 72.635181355831 + Nuclear repulsion energy = 31.669347081576 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.029781 -0.297646 -0.000000 -0.019103 0.100733 + 2 h 0.000000 -1.940860 -1.888317 -0.000000 -0.033813 0.010618 + 3 c -0.000000 0.004110 -1.012977 0.000000 -0.018719 -0.070156 + 4 o 0.000000 0.017359 1.317171 0.000000 0.071635 -0.041195 + + string: finished bead 11 energy= -113.729846 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711793999222 + One-electron energy = -217.762099545791 + Two-electron energy = 72.479370621849 + Nuclear repulsion energy = 31.570934924720 + + Time for solution = 0.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.008564 -0.148879 0.000000 -0.012319 0.073887 + 2 h -0.000000 -1.940894 -1.888276 -0.000000 -0.023322 0.007982 + 3 c -0.000000 -0.003305 -1.046294 0.000000 -0.016582 -0.050934 + 4 o 0.000000 0.048758 1.308871 -0.000000 0.052224 -0.030934 + + string: finished bead 12 energy= -113.711794 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.7s + + + Starting SCF solution at 116.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701319283661 + One-electron energy = -217.500517128306 + Two-electron energy = 72.311687719224 + Nuclear repulsion energy = 31.487510125420 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.992072 -0.022480 0.000000 -0.001756 0.030575 + 2 h -0.000000 -1.941237 -1.887953 0.000000 -0.010311 0.003906 + 3 c -0.000000 -0.011403 -1.087288 -0.000000 -0.007217 -0.020458 + 4 o 0.000000 0.092689 1.291589 -0.000000 0.019284 -0.014023 + + string: finished bead 13 energy= -113.701319 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700343090058 + One-electron energy = -217.299665606419 + Two-electron energy = 72.162207355623 + Nuclear repulsion energy = 31.437115160738 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.980539 0.090512 -0.000000 0.006328 -0.018096 + 2 h 0.000000 -1.941305 -1.887944 -0.000000 0.003509 -0.000948 + 3 c -0.000000 -0.019779 -1.132321 0.000000 0.006130 0.011992 + 4 o 0.000000 0.144574 1.266846 0.000000 -0.015966 0.007052 + + string: finished bead 14 energy= -113.700343 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707898458909 + One-electron energy = -217.190450796512 + Two-electron energy = 72.059051048014 + Nuclear repulsion energy = 31.423501289589 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974133 0.207768 0.000000 0.007355 -0.055456 + 2 h -0.000000 -1.941604 -1.887945 0.000000 0.015315 -0.005199 + 3 c -0.000000 -0.026746 -1.175539 -0.000000 0.016522 0.034998 + 4 o 0.000000 0.192658 1.239271 0.000000 -0.039192 0.025657 + + string: finished bead 15 energy= -113.707898 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.7s + + + Starting SCF solution at 116.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720726247826 + One-electron energy = -217.156251171030 + Two-electron energy = 72.003729748045 + Nuclear repulsion energy = 31.431795175160 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.970936 0.341679 0.000000 -0.000058 -0.072579 + 2 h 0.000000 -1.941907 -1.887572 -0.000000 0.023689 -0.008037 + 3 c -0.000000 -0.030831 -1.213642 -0.000000 0.019372 0.044053 + 4 o 0.000000 0.228709 1.213725 -0.000000 -0.043002 0.036562 + + string: finished bead 16 energy= -113.720726 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735272314598 + One-electron energy = -217.158276466014 + Two-electron energy = 71.980946061964 + Nuclear repulsion energy = 31.442058089452 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.967820 0.506368 0.000000 -0.012463 -0.071789 + 2 h 0.000000 -1.942152 -1.887216 0.000000 0.027686 -0.009384 + 3 c 0.000000 -0.030244 -1.243121 -0.000000 0.015721 0.042606 + 4 o -0.000000 0.240192 1.194614 0.000000 -0.030944 0.038567 + + string: finished bead 17 energy= -113.735272 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748234764376 + One-electron energy = -217.152002680476 + Two-electron energy = 71.969297492093 + Nuclear repulsion energy = 31.434470424008 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.973932 0.668743 -0.000000 -0.020690 -0.063296 + 2 h -0.000000 -1.942655 -1.885703 0.000000 0.027255 -0.009485 + 3 c 0.000000 -0.021111 -1.271589 0.000000 0.010590 0.036996 + 4 o 0.000000 0.237356 1.171883 -0.000000 -0.017156 0.035786 + + string: finished bead 18 energy= -113.748235 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758963044981 + One-electron energy = -217.122855370837 + Two-electron energy = 71.955736436961 + Nuclear repulsion energy = 31.408155888896 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.988445 0.807958 -0.000000 -0.021153 -0.054042 + 2 h 0.000000 -1.943419 -1.883014 -0.000000 0.024408 -0.008578 + 3 c -0.000000 -0.004991 -1.307630 0.000000 0.006868 0.030938 + 4 o 0.000000 0.233450 1.137518 0.000000 -0.010123 0.031682 + + string: finished bead 19 energy= -113.758963 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767727589824 + One-electron energy = -217.074770559867 + Two-electron energy = 71.937099430546 + Nuclear repulsion energy = 31.369943539497 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.001257 0.934627 0.000000 -0.017025 -0.044552 + 2 h 0.000000 -1.943700 -1.881546 -0.000000 0.020325 -0.007093 + 3 c -0.000000 0.014995 -1.349250 0.000000 0.004564 0.025259 + 4 o -0.000000 0.229923 1.095658 0.000000 -0.007864 0.026386 + + string: finished bead 20 energy= -113.767728 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774605277312 + One-electron energy = -217.001032269519 + Two-electron energy = 71.908065520018 + Nuclear repulsion energy = 31.318361472189 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005671 1.059686 0.000000 -0.011609 -0.034302 + 2 h 0.000000 -1.944314 -1.880155 0.000000 0.015569 -0.005375 + 3 c -0.000000 0.035911 -1.391745 0.000000 0.003005 0.019613 + 4 o -0.000000 0.226881 1.052809 -0.000000 -0.006965 0.020063 + + string: finished bead 21 energy= -113.774605 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779525628572 + One-electron energy = -216.898191280907 + Two-electron energy = 71.866317642592 + Nuclear repulsion energy = 31.252348009744 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.000215 1.181845 -0.000000 -0.006686 -0.023383 + 2 h 0.000000 -1.944651 -1.879473 0.000000 0.010729 -0.003402 + 3 c -0.000000 0.057122 -1.436658 0.000000 0.001734 0.013535 + 4 o -0.000000 0.226089 1.008592 -0.000000 -0.005778 0.013250 + + string: finished bead 22 energy= -113.779526 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 116.6s + + + Starting SCF solution at 116.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782501367594 + One-electron energy = -216.753801185814 + Two-electron energy = 71.805959904556 + Nuclear repulsion energy = 31.165339913664 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.980860 1.309638 -0.000000 -0.002679 -0.011931 + 2 h -0.000000 -1.944860 -1.879000 0.000000 0.005766 -0.001411 + 3 c -0.000000 0.077863 -1.479146 0.000000 0.000644 0.006936 + 4 o 0.000000 0.224855 0.968725 -0.000000 -0.003731 0.006405 + + string: finished bead 23 energy= -113.782501 + + string: gmax,grms,xrms,xmax= 0.11073424762860040 2.7064913188169913E-002 4.7657773775480554E-004 9.3646566208390493E-003 + string: switching to fixed point, stepsize= 2.5000000000000005E-002 +@zts 29 0.000477 0.009365 -113.8663312 -113.7013193 -113.7835161 -113.7003431 -113.7776426 119.5 + string: Path Energy # 29 + string: 1 -113.86633121957185 + string: 2 -113.86476138398254 + string: 3 -113.86049109261705 + string: 4 -113.85383063173177 + string: 5 -113.84449115160994 + string: 6 -113.83194365552396 + string: 7 -113.81585732158473 + string: 8 -113.79652950600433 + string: 9 -113.77487926044125 + string: 10 -113.75203418077072 + string: 11 -113.72984564236813 + string: 12 -113.71179399922153 + string: 13 -113.70131928366092 + string: 14 -113.70034309005814 + string: 15 -113.70789845890906 + string: 16 -113.72072624782598 + string: 17 -113.73527231459835 + string: 18 -113.74823476437575 + string: 19 -113.75896304498075 + string: 20 -113.76772758982376 + string: 21 -113.77460527731176 + string: 22 -113.77952562857212 + string: 23 -113.78250136759438 + string: 24 -113.78351608545202 + string: iteration # 30 + string: Fixed Point step + string: = 8.7901143105980854E-003 + string: = 8.7901143105980854E-003 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864761141640 + One-electron energy = -218.222606819593 + Two-electron energy = 72.597006384148 + Nuclear repulsion energy = 31.760839293805 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834248 -1.884127 0.000000 0.008187 0.011943 + 2 h -0.000000 -1.790788 -2.023082 0.000000 -0.015021 -0.001428 + 3 c -0.000000 0.000799 -0.933522 -0.000000 -0.000253 -0.007232 + 4 o -0.000000 -0.000025 1.306463 -0.000000 0.007087 -0.003283 + + string: finished bead 2 energy= -113.864761 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860489796721 + One-electron energy = -218.274823162912 + Two-electron energy = 72.639343071295 + Nuclear repulsion energy = 31.774990294896 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902788 -1.753489 0.000000 0.014727 0.023440 + 2 h -0.000000 -1.845998 -1.984809 0.000000 -0.027397 0.000414 + 3 c -0.000000 0.000997 -0.933786 -0.000000 0.000560 -0.012041 + 4 o -0.000000 -0.000260 1.304408 -0.000000 0.012110 -0.011813 + + string: finished bead 3 energy= -113.860490 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853817269023 + One-electron energy = -218.379977862484 + Two-electron energy = 72.709181455285 + Nuclear repulsion energy = 31.816979138176 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958825 -1.613202 0.000000 0.017641 0.036552 + 2 h -0.000000 -1.890971 -1.937985 -0.000000 -0.035570 0.004295 + 3 c 0.000000 0.001118 -0.933934 -0.000000 0.000175 -0.019734 + 4 o -0.000000 0.000054 1.303535 -0.000000 0.017754 -0.021113 + + string: finished bead 4 energy= -113.853817 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844454541529 + One-electron energy = -218.485628966498 + Two-electron energy = 72.781276040257 + Nuclear repulsion energy = 31.859898384712 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005990 -1.450944 0.000000 0.016251 0.051909 + 2 h -0.000000 -1.919203 -1.903624 -0.000000 -0.040731 0.008059 + 3 c 0.000000 0.002652 -0.936849 -0.000000 -0.001215 -0.030913 + 4 o 0.000000 -0.000049 1.303182 0.000000 0.025695 -0.029055 + + string: finished bead 5 energy= -113.844455 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831874561810 + One-electron energy = -218.565839976227 + Two-electron energy = 72.842045288539 + Nuclear repulsion energy = 31.891920125878 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044053 -1.267890 -0.000000 0.010916 0.068578 + 2 h -0.000000 -1.933826 -1.887237 -0.000000 -0.044400 0.010551 + 3 c 0.000000 0.007118 -0.942968 0.000000 -0.002627 -0.043199 + 4 o 0.000000 -0.000217 1.302689 0.000000 0.036112 -0.035930 + + string: finished bead 6 energy= -113.831875 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815759733536 + One-electron energy = -218.599955293213 + Two-electron energy = 72.880121148788 + Nuclear repulsion energy = 31.904074410888 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072789 -1.068547 0.000000 0.002847 0.084945 + 2 h -0.000000 -1.936199 -1.885605 -0.000000 -0.046714 0.011863 + 3 c 0.000000 0.015431 -0.952154 -0.000000 -0.004471 -0.055149 + 4 o 0.000000 -0.000075 1.302430 0.000000 0.048338 -0.041658 + + string: finished bead 7 energy= -113.815760 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796402866870 + One-electron energy = -218.569797646639 + Two-electron energy = 72.884462146475 + Nuclear repulsion energy = 31.888932633294 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.080864 -0.869332 -0.000000 -0.006191 0.099070 + 2 h -0.000000 -1.940104 -1.886714 0.000000 -0.047107 0.012589 + 3 c 0.000000 0.017596 -0.965223 -0.000000 -0.007444 -0.065953 + 4 o 0.000000 0.000261 1.302396 0.000000 0.060742 -0.045706 + + string: finished bead 8 energy= -113.796403 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774826196179 + One-electron energy = -218.463666887527 + Two-electron energy = 72.846300023734 + Nuclear repulsion energy = 31.842540667613 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.074286 -0.671649 -0.000000 -0.014286 0.108636 + 2 h 0.000000 -1.941111 -1.886842 -0.000000 -0.045336 0.012697 + 3 c -0.000000 0.017004 -0.977773 0.000000 -0.011488 -0.073909 + 4 o 0.000000 0.002666 1.307031 -0.000000 0.071110 -0.047424 + + string: finished bead 9 energy= -113.774826 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752093709820 + One-electron energy = -218.279543101738 + Two-electron energy = 72.761733952794 + Nuclear repulsion energy = 31.765715439124 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.054964 -0.477987 -0.000000 -0.019383 0.110738 + 2 h -0.000000 -1.941171 -1.887192 0.000000 -0.041105 0.012093 + 3 c -0.000000 0.011895 -0.991655 0.000000 -0.015862 -0.076688 + 4 o 0.000000 0.005636 1.314306 -0.000000 0.076350 -0.046144 + + string: finished bead 10 energy= -113.752094 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729920507804 + One-electron energy = -218.035796445900 + Two-electron energy = 72.635901557621 + Nuclear repulsion energy = 31.669974380475 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.028546 -0.295211 0.000000 -0.019178 0.100785 + 2 h 0.000000 -1.941194 -1.887408 -0.000000 -0.033822 0.010610 + 3 c -0.000000 0.003217 -1.010907 0.000000 -0.018707 -0.070202 + 4 o 0.000000 0.015203 1.319156 -0.000000 0.071706 -0.041194 + + string: finished bead 11 energy= -113.729921 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711860415764 + One-electron energy = -217.763639428099 + Two-electron energy = 72.480243970255 + Nuclear repulsion energy = 31.571535042080 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.007414 -0.147378 0.000000 -0.012397 0.074038 + 2 h -0.000000 -1.941494 -1.887299 -0.000000 -0.023355 0.007990 + 3 c -0.000000 -0.004205 -1.044566 0.000000 -0.016607 -0.051048 + 4 o 0.000000 0.047046 1.310510 -0.000000 0.052359 -0.030980 + + string: finished bead 12 energy= -113.711860 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.6s + + + Starting SCF solution at 119.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701349857851 + One-electron energy = -217.501873671407 + Two-electron energy = 72.312557124495 + Nuclear repulsion energy = 31.487966689062 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.991291 -0.021839 0.000000 -0.001839 0.030815 + 2 h -0.000000 -1.941761 -1.887074 0.000000 -0.010363 0.003926 + 3 c -0.000000 -0.012035 -1.085970 -0.000000 -0.007283 -0.020629 + 4 o 0.000000 0.091622 1.292822 -0.000000 0.019485 -0.014111 + + string: finished bead 13 energy= -113.701350 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700328271771 + One-electron energy = -217.300506482634 + Two-electron energy = 72.162811084255 + Nuclear repulsion energy = 31.437367126608 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.979695 0.091409 -0.000000 0.006287 -0.017911 + 2 h 0.000000 -1.941805 -1.887128 -0.000000 0.003469 -0.000931 + 3 c -0.000000 -0.020411 -1.131010 0.000000 0.006065 0.011875 + 4 o 0.000000 0.143434 1.268112 0.000000 -0.015821 0.006967 + + string: finished bead 14 energy= -113.700328 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707838127049 + One-electron energy = -217.190863146906 + Two-electron energy = 72.059492347439 + Nuclear repulsion energy = 31.423532672419 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.974080 0.207566 0.000000 0.007352 -0.055304 + 2 h -0.000000 -1.941975 -1.886845 0.000000 0.015265 -0.005185 + 3 c -0.000000 -0.027005 -1.174478 -0.000000 0.016480 0.034908 + 4 o 0.000000 0.192562 1.240223 0.000000 -0.039097 0.025581 + + string: finished bead 15 energy= -113.707838 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720644373589 + One-electron energy = -217.156127639341 + Two-electron energy = 72.003858155730 + Nuclear repulsion energy = 31.431625110023 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.971211 0.340768 0.000000 -0.000005 -0.072539 + 2 h 0.000000 -1.942291 -1.886596 -0.000000 0.023644 -0.008036 + 3 c -0.000000 -0.031012 -1.212955 0.000000 0.019391 0.044036 + 4 o 0.000000 0.229034 1.214272 -0.000000 -0.043030 0.036540 + + string: finished bead 16 energy= -113.720644 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735186297431 + One-electron energy = -217.157538028920 + Two-electron energy = 71.980734034594 + Nuclear repulsion energy = 31.441617696896 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.968004 0.506182 0.000000 -0.012324 -0.071840 + 2 h 0.000000 -1.942099 -1.886388 0.000000 0.027654 -0.009384 + 3 c 0.000000 -0.030169 -1.242100 -0.000000 0.015770 0.042636 + 4 o -0.000000 0.240219 1.195584 0.000000 -0.031100 0.038587 + + string: finished bead 17 energy= -113.735186 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748172810987 + One-electron energy = -217.150921116421 + Two-electron energy = 71.968847761278 + Nuclear repulsion energy = 31.433900544157 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.975081 0.667128 -0.000000 -0.020604 -0.063351 + 2 h -0.000000 -1.942553 -1.885088 0.000000 0.027242 -0.009504 + 3 c 0.000000 -0.020809 -1.271471 0.000000 0.010643 0.037018 + 4 o 0.000000 0.238628 1.171905 -0.000000 -0.017280 0.035837 + + string: finished bead 18 energy= -113.748173 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758933458535 + One-electron energy = -217.121770993842 + Two-electron energy = 71.955236287570 + Nuclear repulsion energy = 31.407601247737 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.988793 0.806725 -0.000000 -0.021101 -0.054074 + 2 h 0.000000 -1.942897 -1.884369 -0.000000 0.024399 -0.008597 + 3 c -0.000000 -0.004563 -1.308515 0.000000 0.006878 0.030954 + 4 o 0.000000 0.233740 1.136676 0.000000 -0.010177 0.031717 + + string: finished bead 19 energy= -113.758933 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767711405645 + One-electron energy = -217.073743548432 + Two-electron energy = 71.936616903268 + Nuclear repulsion energy = 31.369415239519 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.000179 0.935567 0.000000 -0.016980 -0.044576 + 2 h 0.000000 -1.943315 -1.882723 -0.000000 0.020318 -0.007108 + 3 c -0.000000 0.015050 -1.349053 0.000000 0.004551 0.025271 + 4 o -0.000000 0.228738 1.095999 -0.000000 -0.007889 0.026413 + + string: finished bead 20 energy= -113.767711 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774595194107 + One-electron energy = -217.000130223390 + Two-electron energy = 71.907635354962 + Nuclear repulsion energy = 31.317899674321 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005087 1.060241 -0.000000 -0.011585 -0.034318 + 2 h 0.000000 -1.943791 -1.881178 0.000000 0.015564 -0.005392 + 3 c -0.000000 0.036205 -1.391708 0.000000 0.002995 0.019619 + 4 o -0.000000 0.226272 1.052951 -0.000000 -0.006974 0.020092 + + string: finished bead 21 energy= -113.774595 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779521212996 + One-electron energy = -216.897430601286 + Two-electron energy = 71.865956001021 + Nuclear repulsion energy = 31.251953387269 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.000391 1.182025 -0.000000 -0.006674 -0.023391 + 2 h 0.000000 -1.944352 -1.879582 0.000000 0.010719 -0.003421 + 3 c -0.000000 0.057384 -1.436428 0.000000 0.001735 0.013538 + 4 o -0.000000 0.226236 1.008858 0.000000 -0.005781 0.013274 + + string: finished bead 22 energy= -113.779521 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 119.5s + + + Starting SCF solution at 119.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782500252658 + One-electron energy = -216.753361267591 + Two-electron energy = 71.805744863696 + Nuclear repulsion energy = 31.165116151237 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981399 1.309407 -0.000000 -0.002677 -0.011935 + 2 h -0.000000 -1.944613 -1.878966 0.000000 0.005755 -0.001423 + 3 c -0.000000 0.078151 -1.479142 0.000000 0.000651 0.006938 + 4 o 0.000000 0.225344 0.968730 -0.000000 -0.003728 0.006420 + + string: finished bead 23 energy= -113.782500 + + string: sum0,sum0_old= 0.21119177576128320 0.21102744108880536 1 F 1.2500000000000002E-002 1 + string: s=g + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864762970574 + One-electron energy = -218.221204885449 + Two-electron energy = 72.596326503612 + Nuclear repulsion energy = 31.760115411264 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.833948 -1.884370 0.000000 0.008177 0.011935 + 2 h -0.000000 -1.791006 -2.023215 0.000000 -0.015027 -0.001446 + 3 c -0.000000 0.000600 -0.933613 -0.000000 -0.000238 -0.007279 + 4 o -0.000000 -0.000131 1.306432 -0.000000 0.007088 -0.003209 + + string: finished bead 2 energy= -113.864763 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860495826570 + One-electron energy = -218.273849104120 + Two-electron energy = 72.638842699955 + Nuclear repulsion energy = 31.774510577595 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902265 -1.753594 0.000000 0.014725 0.023416 + 2 h -0.000000 -1.846476 -1.984682 0.000000 -0.027424 0.000377 + 3 c -0.000000 0.000614 -0.933544 -0.000000 0.000593 -0.012010 + 4 o -0.000000 -0.000504 1.304658 -0.000000 0.012106 -0.011783 + + string: finished bead 3 energy= -113.860496 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853836751422 + One-electron energy = -218.379380062999 + Two-electron energy = 72.708822918876 + Nuclear repulsion energy = 31.816720392700 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958476 -1.612825 0.000000 0.017649 0.036502 + 2 h -0.000000 -1.891191 -1.938392 -0.000000 -0.035604 0.004242 + 3 c 0.000000 0.000692 -0.933564 -0.000000 0.000219 -0.019633 + 4 o -0.000000 -0.001014 1.303860 -0.000000 0.017737 -0.021112 + + string: finished bead 4 energy= -113.853837 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844494928976 + One-electron energy = -218.484791615542 + Two-electron energy = 72.780784561110 + Nuclear repulsion energy = 31.859512125457 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005335 -1.450863 0.000000 0.016287 0.051829 + 2 h -0.000000 -1.919771 -1.903687 -0.000000 -0.040759 0.008021 + 3 c 0.000000 0.001974 -0.936372 -0.000000 -0.001182 -0.030813 + 4 o 0.000000 -0.001220 1.303613 0.000000 0.025653 -0.029037 + + string: finished bead 5 energy= -113.844495 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831943534033 + One-electron energy = -218.564714406343 + Two-electron energy = 72.841396300326 + Nuclear repulsion energy = 31.891374571984 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044166 -1.267553 -0.000000 0.010954 0.068482 + 2 h -0.000000 -1.933463 -1.887854 -0.000000 -0.044425 0.010513 + 3 c 0.000000 0.007109 -0.942583 0.000000 -0.002586 -0.043125 + 4 o 0.000000 -0.001376 1.303031 0.000000 0.036057 -0.035871 + + string: finished bead 6 energy= -113.831944 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815852625934 + One-electron energy = -218.599032930870 + Two-electron energy = 72.879579582170 + Nuclear repulsion energy = 31.903600722766 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.072550 -1.068438 0.000000 0.002891 0.084849 + 2 h -0.000000 -1.936205 -1.886179 -0.000000 -0.046744 0.011833 + 3 c 0.000000 0.015116 -0.951830 -0.000000 -0.004421 -0.055091 + 4 o 0.000000 -0.001471 1.302694 0.000000 0.048274 -0.041590 + + string: finished bead 7 energy= -113.815853 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.4s + + + Starting SCF solution at 122.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796525643348 + One-electron energy = -218.569408534489 + Two-electron energy = 72.884194972563 + Nuclear repulsion energy = 31.888687918578 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081339 -0.868434 -0.000000 -0.006178 0.098980 + 2 h -0.000000 -1.939069 -1.887653 0.000000 -0.047149 0.012548 + 3 c 0.000000 0.018048 -0.964634 -0.000000 -0.007363 -0.065904 + 4 o 0.000000 -0.001117 1.302883 0.000000 0.060690 -0.045624 + + string: finished bead 8 energy= -113.796526 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774877099658 + One-electron energy = -218.463437624998 + Two-electron energy = 72.846183503887 + Nuclear repulsion energy = 31.842377021454 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075441 -0.670094 -0.000000 -0.014329 0.108604 + 2 h 0.000000 -1.939254 -1.887793 -0.000000 -0.045374 0.012663 + 3 c -0.000000 0.018304 -0.977276 0.000000 -0.011410 -0.073909 + 4 o 0.000000 0.002182 1.307474 -0.000000 0.071113 -0.047357 + + string: finished bead 9 energy= -113.774877 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752021781178 + One-electron energy = -218.278407893228 + Two-electron energy = 72.761192721619 + Nuclear repulsion energy = 31.765193390431 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056819 -0.478502 -0.000000 -0.019378 0.110727 + 2 h -0.000000 -1.939378 -1.888186 0.000000 -0.041104 0.012090 + 3 c -0.000000 0.013765 -0.992776 0.000000 -0.015863 -0.076694 + 4 o 0.000000 0.007552 1.313265 -0.000000 0.076345 -0.046123 + + string: finished bead 10 energy= -113.752022 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729832753671 + One-electron energy = -218.034450314835 + Two-electron energy = 72.635193103846 + Nuclear repulsion energy = 31.669424457318 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.030479 -0.296646 -0.000000 -0.019130 0.100716 + 2 h 0.000000 -1.939658 -1.888449 -0.000000 -0.033793 0.010610 + 3 c -0.000000 0.005012 -1.012609 0.000000 -0.018719 -0.070149 + 4 o 0.000000 0.017724 1.317558 0.000000 0.071642 -0.041177 + + string: finished bead 11 energy= -113.729833 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.4s + + + Starting SCF solution at 122.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711794579063 + One-electron energy = -217.762304114189 + Two-electron energy = 72.479461069357 + Nuclear repulsion energy = 31.571048465770 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009320 -0.148428 0.000000 -0.012336 0.073883 + 2 h -0.000000 -1.939826 -1.888371 -0.000000 -0.023310 0.007979 + 3 c -0.000000 -0.002406 -1.046104 0.000000 -0.016584 -0.050933 + 4 o 0.000000 0.049366 1.309068 -0.000000 0.052231 -0.030928 + + string: finished bead 12 energy= -113.711795 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.4s + + + Starting SCF solution at 122.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701323125387 + One-electron energy = -217.500788114910 + Two-electron energy = 72.311829042097 + Nuclear repulsion energy = 31.487635947425 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.992831 -0.022426 0.000000 -0.001776 0.030600 + 2 h -0.000000 -1.940327 -1.888002 0.000000 -0.010309 0.003907 + 3 c -0.000000 -0.010564 -1.087206 -0.000000 -0.007227 -0.020476 + 4 o 0.000000 0.093429 1.291668 -0.000000 0.019312 -0.014031 + + string: finished bead 13 energy= -113.701323 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700339215614 + One-electron energy = -217.299902617502 + Two-electron energy = 72.162369074909 + Nuclear repulsion energy = 31.437194326979 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981287 0.090292 -0.000000 0.006310 -0.018048 + 2 h 0.000000 -1.940566 -1.887933 -0.000000 0.003501 -0.000945 + 3 c -0.000000 -0.019041 -1.132292 0.000000 0.006111 0.011960 + 4 o 0.000000 0.145348 1.266856 0.000000 -0.015923 0.007033 + + string: finished bead 14 energy= -113.700339 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707888024327 + One-electron energy = -217.190503211726 + Two-electron energy = 72.059115509281 + Nuclear repulsion energy = 31.423499678117 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.975268 0.207386 0.000000 0.007346 -0.055431 + 2 h -0.000000 -1.940623 -1.887880 0.000000 0.015309 -0.005199 + 3 c -0.000000 -0.025719 -1.175579 -0.000000 0.016513 0.034979 + 4 o 0.000000 0.193874 1.239205 0.000000 -0.039168 0.025650 + + string: finished bead 15 energy= -113.707888 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720708126321 + One-electron energy = -217.156175505992 + Two-electron energy = 72.003735962762 + Nuclear repulsion energy = 31.431731416910 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.972143 0.341048 0.000000 -0.000054 -0.072570 + 2 h 0.000000 -1.941026 -1.887476 -0.000000 0.023679 -0.008040 + 3 c -0.000000 -0.029854 -1.213754 0.000000 0.019378 0.044047 + 4 o 0.000000 0.230005 1.213563 -0.000000 -0.043003 0.036563 + + string: finished bead 16 energy= -113.720708 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735248964977 + One-electron energy = -217.157908581121 + Two-electron energy = 71.980811437800 + Nuclear repulsion energy = 31.441848178344 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.969179 0.505438 0.000000 -0.012430 -0.071802 + 2 h 0.000000 -1.941322 -1.887103 0.000000 0.027673 -0.009390 + 3 c 0.000000 -0.029276 -1.243327 -0.000000 0.015743 0.042609 + 4 o -0.000000 0.241627 1.194344 0.000000 -0.030985 0.038583 + + string: finished bead 17 energy= -113.735249 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748217988779 + One-electron energy = -217.151432299258 + Two-electron energy = 71.969049997159 + Nuclear repulsion energy = 31.434164313320 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.975300 0.667919 -0.000000 -0.020656 -0.063311 + 2 h -0.000000 -1.941819 -1.885600 0.000000 0.027248 -0.009494 + 3 c 0.000000 -0.020163 -1.271769 0.000000 0.010608 0.036998 + 4 o 0.000000 0.238774 1.171661 -0.000000 -0.017200 0.035808 + + string: finished bead 18 energy= -113.748218 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758960416535 + One-electron energy = -217.122242002509 + Two-electron energy = 71.955453699073 + Nuclear repulsion energy = 31.407827886901 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.989063 0.807511 0.000000 -0.021113 -0.054050 + 2 h 0.000000 -1.942201 -1.884466 -0.000000 0.024402 -0.008581 + 3 c -0.000000 -0.003913 -1.308511 0.000000 0.006862 0.030939 + 4 o 0.000000 0.233951 1.136707 0.000000 -0.010150 0.031692 + + string: finished bead 19 energy= -113.758960 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767727921144 + One-electron energy = -217.074181961758 + Two-electron energy = 71.936829950672 + Nuclear repulsion energy = 31.369624089942 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.000659 0.935722 0.000000 -0.016978 -0.044560 + 2 h 0.000000 -1.942482 -1.883179 -0.000000 0.020320 -0.007091 + 3 c -0.000000 0.015862 -1.349479 0.000000 0.004546 0.025261 + 4 o -0.000000 0.229193 1.095584 0.000000 -0.007887 0.026390 + + string: finished bead 20 energy= -113.767728 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774604121965 + One-electron energy = -217.000524940306 + Two-electron energy = 71.907831965448 + Nuclear repulsion energy = 31.318088852893 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005559 1.060633 -0.000000 -0.011582 -0.034306 + 2 h 0.000000 -1.943013 -1.881234 0.000000 0.015565 -0.005378 + 3 c -0.000000 0.036968 -1.391743 0.000000 0.002993 0.019613 + 4 o -0.000000 0.226755 1.052918 0.000000 -0.006977 0.020071 + + string: finished bead 21 energy= -113.774604 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779524961505 + One-electron energy = -216.897771493350 + Two-electron energy = 71.866125198072 + Nuclear repulsion energy = 31.252121333773 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.001294 1.181690 -0.000000 -0.006678 -0.023382 + 2 h 0.000000 -1.943807 -1.879434 0.000000 0.010722 -0.003412 + 3 c -0.000000 0.057999 -1.436663 -0.000000 0.001736 0.013534 + 4 o -0.000000 0.227139 1.008589 0.000000 -0.005779 0.013259 + + string: finished bead 22 energy= -113.779525 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 122.3s + + + Starting SCF solution at 122.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782501087913 + One-electron energy = -216.753556087509 + Two-electron energy = 71.805839803348 + Nuclear repulsion energy = 31.165215196248 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981908 1.309540 -0.000000 -0.002678 -0.011931 + 2 h -0.000000 -1.943955 -1.878983 0.000000 0.005760 -0.001416 + 3 c -0.000000 0.078791 -1.479150 0.000000 0.000647 0.006936 + 4 o 0.000000 0.225881 0.968721 -0.000000 -0.003729 0.006412 + + string: finished bead 23 energy= -113.782501 + + string: sum0,sum0_old= 0.21095270420984563 0.21102744108880536 2 T 1.2500000000000002E-002 1 + string: gmax,grms,xrms,xmax= 0.11072717705494539 2.7064269201205075E-002 8.4017797519660880E-004 5.0026833373743498E-003 +@zts 30 0.000840 0.005003 -113.8663312 -113.7013231 -113.7835161 -113.7003392 -113.7776387 125.1 + string: Path Energy # 30 + string: 1 -113.86633121957185 + string: 2 -113.86476297057398 + string: 3 -113.86049582657023 + string: 4 -113.85383675142219 + string: 5 -113.84449492897585 + string: 6 -113.83194353403266 + string: 7 -113.81585262593450 + string: 8 -113.79652564334812 + string: 9 -113.77487709965763 + string: 10 -113.75202178117841 + string: 11 -113.72983275367108 + string: 12 -113.71179457906298 + string: 13 -113.70132312538746 + string: 14 -113.70033921561367 + string: 15 -113.70788802432747 + string: 16 -113.72070812632053 + string: 17 -113.73524896497717 + string: 18 -113.74821798877949 + string: 19 -113.75896041653455 + string: 20 -113.76772792114424 + string: 21 -113.77460412196450 + string: 22 -113.77952496150466 + string: 23 -113.78250108791298 + string: 24 -113.78351608545202 + string: iteration # 31 + string: Fixed Point step + string: = 0.15706287137355721 + string: = 5537.0428541403162 + string: s=g + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864761663878 + One-electron energy = -218.223803786717 + Two-electron energy = 72.597576693771 + Nuclear repulsion energy = 31.761465429067 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834490 -1.883990 0.000000 0.008191 0.011942 + 2 h -0.000000 -1.790527 -2.022980 0.000000 -0.015006 -0.001412 + 3 c -0.000000 0.000996 -0.933432 -0.000000 -0.000268 -0.007189 + 4 o -0.000000 0.000080 1.306502 -0.000000 0.007083 -0.003341 + + string: finished bead 2 energy= -113.864762 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860489988180 + One-electron energy = -218.275649366294 + Two-electron energy = 72.639757134314 + Nuclear repulsion energy = 31.775402243800 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902857 -1.753151 0.000000 0.014725 0.023448 + 2 h -0.000000 -1.845857 -1.984608 0.000000 -0.027362 0.000445 + 3 c -0.000000 0.000991 -0.933636 -0.000000 0.000529 -0.012061 + 4 o -0.000000 -0.000413 1.304552 -0.000000 0.012108 -0.011832 + + string: finished bead 3 energy= -113.860490 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853812954854 + One-electron energy = -218.380439721187 + Two-electron energy = 72.709441242565 + Nuclear repulsion energy = 31.817185523768 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958935 -1.612727 0.000000 0.017623 0.036578 + 2 h -0.000000 -1.890722 -1.937995 -0.000000 -0.035529 0.004324 + 3 c 0.000000 0.001130 -0.933898 -0.000000 0.000142 -0.019803 + 4 o -0.000000 -0.000167 1.303603 -0.000000 0.017765 -0.021099 + + string: finished bead 4 energy= -113.853813 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844440227953 + One-electron energy = -218.486306352316 + Two-electron energy = 72.781651025535 + Nuclear repulsion energy = 31.860215098828 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.006353 -1.450063 0.000000 0.016209 0.051952 + 2 h -0.000000 -1.918624 -1.903772 -0.000000 -0.040699 0.008072 + 3 c 0.000000 0.002916 -0.936713 -0.000000 -0.001234 -0.030972 + 4 o 0.000000 -0.000175 1.303345 0.000000 0.025725 -0.029052 + + string: finished bead 5 energy= -113.844440 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831849536272 + One-electron energy = -218.566724984533 + Two-electron energy = 72.842507748618 + Nuclear repulsion energy = 31.892367699642 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044643 -1.266641 -0.000000 0.010853 0.068628 + 2 h -0.000000 -1.932906 -1.887546 -0.000000 -0.044377 0.010548 + 3 c 0.000000 0.007640 -0.942728 0.000000 -0.002635 -0.043232 + 4 o 0.000000 -0.000278 1.302941 0.000000 0.036158 -0.035944 + + string: finished bead 6 energy= -113.831850 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815721757342 + One-electron energy = -218.600802113784 + Two-electron energy = 72.880561834308 + Nuclear repulsion energy = 31.904518522134 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.073462 -1.067237 0.000000 0.002770 0.084993 + 2 h -0.000000 -1.935071 -1.886170 -0.000000 -0.046692 0.011852 + 3 c 0.000000 0.016113 -0.952036 -0.000000 -0.004473 -0.055172 + 4 o 0.000000 -0.000093 1.302559 0.000000 0.048395 -0.041673 + + string: finished bead 7 energy= -113.815722 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796361162472 + One-electron energy = -218.570399002912 + Two-electron energy = 72.884768484894 + Nuclear repulsion energy = 31.889269355545 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081398 -0.867772 -0.000000 -0.006277 0.099102 + 2 h -0.000000 -1.938956 -1.887250 0.000000 -0.047085 0.012572 + 3 c 0.000000 0.018244 -0.964944 -0.000000 -0.007437 -0.065968 + 4 o 0.000000 0.000067 1.302693 0.000000 0.060799 -0.045706 + + string: finished bead 8 energy= -113.796361 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.775008815998 + One-electron energy = -218.465472033643 + Two-electron energy = 72.847083683185 + Nuclear repulsion energy = 31.843379534460 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.074805 -0.670135 -0.000000 -0.014324 0.108576 + 2 h 0.000000 -1.939619 -1.886985 -0.000000 -0.045353 0.012663 + 3 c -0.000000 0.017699 -0.976200 0.000000 -0.011412 -0.073852 + 4 o 0.000000 0.001535 1.308417 -0.000000 0.071089 -0.047387 + + string: finished bead 9 energy= -113.775009 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752199339046 + One-electron energy = -218.280978234004 + Two-electron energy = 72.762419685008 + Nuclear repulsion energy = 31.766359209950 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.055713 -0.477385 -0.000000 -0.019422 0.110747 + 2 h -0.000000 -1.939872 -1.887340 0.000000 -0.041120 0.012082 + 3 c -0.000000 0.012791 -0.990918 0.000000 -0.015829 -0.076688 + 4 o 0.000000 0.005595 1.314927 -0.000000 0.076371 -0.046141 + + string: finished bead 10 energy= -113.752199 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729980703203 + One-electron energy = -218.036802313794 + Two-electron energy = 72.636423664611 + Nuclear repulsion energy = 31.670397945980 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.029322 -0.294541 -0.000000 -0.019221 0.100832 + 2 h 0.000000 -1.939987 -1.887348 -0.000000 -0.033837 0.010608 + 3 c -0.000000 0.004150 -1.010223 0.000000 -0.018698 -0.070238 + 4 o 0.000000 0.015455 1.319769 0.000000 0.071756 -0.041201 + + string: finished bead 11 energy= -113.729981 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711889290972 + One-electron energy = -217.764332558344 + Two-electron energy = 72.480631682346 + Nuclear repulsion energy = 31.571811585025 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.008245 -0.146407 0.000000 -0.012448 0.074101 + 2 h -0.000000 -1.940050 -1.887387 -0.000000 -0.023369 0.007989 + 3 c -0.000000 -0.003075 -1.043917 0.000000 -0.016608 -0.051101 + 4 o 0.000000 0.047333 1.311130 -0.000000 0.052426 -0.030990 + + string: finished bead 12 energy= -113.711889 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701366250597 + One-electron energy = -217.502590831756 + Two-electron energy = 72.313018995168 + Nuclear repulsion energy = 31.488205585991 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.992661 -0.022223 0.000000 -0.001882 0.030943 + 2 h -0.000000 -1.940265 -1.887318 0.000000 -0.010392 0.003936 + 3 c -0.000000 -0.010592 -1.085988 -0.000000 -0.007318 -0.020721 + 4 o 0.000000 0.092838 1.292759 -0.000000 0.019592 -0.014158 + + string: finished bead 13 energy= -113.701366 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700312707451 + One-electron energy = -217.301346151009 + Two-electron energy = 72.163434485343 + Nuclear repulsion energy = 31.437598958215 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981278 0.090059 -0.000000 0.006251 -0.017717 + 2 h 0.000000 -1.940649 -1.887130 -0.000000 0.003419 -0.000913 + 3 c -0.000000 -0.019083 -1.131219 0.000000 0.006007 0.011752 + 4 o 0.000000 0.145065 1.267788 0.000000 -0.015676 0.006878 + + string: finished bead 14 energy= -113.700313 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707822639918 + One-electron energy = -217.190953012717 + Two-electron energy = 72.059594317184 + Nuclear repulsion energy = 31.423536055615 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.975179 0.207493 0.000000 0.007355 -0.055263 + 2 h -0.000000 -1.940637 -1.887153 0.000000 0.015255 -0.005180 + 3 c -0.000000 -0.025753 -1.174510 -0.000000 0.016462 0.034885 + 4 o 0.000000 0.193523 1.240199 0.000000 -0.039072 0.025558 + + string: finished bead 15 energy= -113.707823 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720605052969 + One-electron energy = -217.156075366919 + Two-electron energy = 72.003923922018 + Nuclear repulsion energy = 31.431546391932 + + Time for solution = 1.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.972984 0.339381 0.000000 0.000020 -0.072519 + 2 h 0.000000 -1.940831 -1.887082 -0.000000 0.023623 -0.008035 + 3 c -0.000000 -0.029457 -1.213577 0.000000 0.019399 0.044026 + 4 o 0.000000 0.230831 1.213583 -0.000000 -0.043043 0.036528 + + string: finished bead 16 energy= -113.720605 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735145153938 + One-electron energy = -217.157179067620 + Two-electron energy = 71.980622543279 + Nuclear repulsion energy = 31.441411370403 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.970531 0.502925 0.000000 -0.012300 -0.071857 + 2 h 0.000000 -1.941032 -1.886874 0.000000 0.027634 -0.009399 + 3 c 0.000000 -0.028716 -1.243612 -0.000000 0.015817 0.042641 + 4 o -0.000000 0.243076 1.193890 0.000000 -0.031152 0.038615 + + string: finished bead 17 energy= -113.735145 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748142708007 + One-electron energy = -217.150408452289 + Two-electron energy = 71.968633501341 + Nuclear repulsion energy = 31.433632242942 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.976836 0.664949 -0.000000 -0.020563 -0.063378 + 2 h -0.000000 -1.941322 -1.886160 0.000000 0.027235 -0.009513 + 3 c 0.000000 -0.019477 -1.272796 0.000000 0.010668 0.037029 + 4 o 0.000000 0.240446 1.170531 -0.000000 -0.017340 0.035862 + + string: finished bead 18 energy= -113.748143 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758914907354 + One-electron energy = -217.121279663635 + Two-electron energy = 71.955011304180 + Nuclear repulsion energy = 31.407353452101 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.990103 0.805664 0.000000 -0.021085 -0.054089 + 2 h 0.000000 -1.942016 -1.884672 -0.000000 0.024394 -0.008611 + 3 c -0.000000 -0.003624 -1.308948 0.000000 0.006891 0.030964 + 4 o 0.000000 0.235094 1.136217 0.000000 -0.010200 0.031737 + + string: finished bead 19 energy= -113.758915 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767703314446 + One-electron energy = -217.073252637300 + Two-electron energy = 71.936383678856 + Nuclear repulsion energy = 31.369165643998 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.001293 0.934363 0.000000 -0.016976 -0.044582 + 2 h 0.000000 -1.942590 -1.883413 -0.000000 0.020312 -0.007124 + 3 c -0.000000 0.015823 -1.349837 0.000000 0.004555 0.025276 + 4 o -0.000000 0.229865 1.095200 0.000000 -0.007891 0.026430 + + string: finished bead 20 energy= -113.767703 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774591775183 + One-electron energy = -216.999670375934 + Two-electron energy = 71.907417895756 + Nuclear repulsion energy = 31.317660704995 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.004804 1.060338 0.000000 -0.011568 -0.034325 + 2 h 0.000000 -1.943248 -1.882269 0.000000 0.015561 -0.005399 + 3 c -0.000000 0.036595 -1.392098 0.000000 0.002988 0.019620 + 4 o -0.000000 0.225977 1.052630 -0.000000 -0.006980 0.020104 + + string: finished bead 21 energy= -113.774592 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779518814616 + One-electron energy = -216.897055802317 + Two-electron energy = 71.865771897437 + Nuclear repulsion energy = 31.251765090264 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.999597 1.182802 -0.000000 -0.006657 -0.023399 + 2 h 0.000000 -1.943579 -1.880882 0.000000 0.010716 -0.003425 + 3 c -0.000000 0.057920 -1.436573 -0.000000 0.001729 0.013541 + 4 o -0.000000 0.225514 1.008812 0.000000 -0.005788 0.013283 + + string: finished bead 22 energy= -113.779519 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 125.1s + + + Starting SCF solution at 125.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782500113377 + One-electron energy = -216.753116169942 + Two-electron energy = 71.805631667764 + Nuclear repulsion energy = 31.164984388802 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.982050 1.308541 -0.000000 -0.002674 -0.011935 + 2 h -0.000000 -1.944098 -1.879731 0.000000 0.005748 -0.001428 + 3 c -0.000000 0.078690 -1.479929 0.000000 0.000653 0.006937 + 4 o 0.000000 0.225975 0.967946 -0.000000 -0.003727 0.006425 + + string: finished bead 23 energy= -113.782500 + + string: reducing stepsize= 1.2500000000000002E-002 + string: sum0,sum0_old= 0.21127210654351800 0.21095270420984563 1 F 1.2500000000000002E-002 0 + string: s=g + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864761589648 + One-electron energy = -218.222472887188 + Two-electron energy = 72.596941332300 + Nuclear repulsion energy = 31.760769965241 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834236 -1.884148 0.000000 0.008185 0.011942 + 2 h -0.000000 -1.790780 -2.023089 0.000000 -0.015020 -0.001429 + 3 c -0.000000 0.000799 -0.933524 -0.000000 -0.000252 -0.007239 + 4 o -0.000000 -0.000025 1.306467 -0.000000 0.007087 -0.003274 + + string: finished bead 2 energy= -113.864762 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.7s + + + Starting SCF solution at 127.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860491646845 + One-electron energy = -218.274781828231 + Two-electron energy = 72.639323331061 + Nuclear repulsion energy = 31.774966850325 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902769 -1.753534 0.000000 0.014725 0.023435 + 2 h -0.000000 -1.845983 -1.984830 0.000000 -0.027396 0.000412 + 3 c -0.000000 0.000999 -0.933784 -0.000000 0.000562 -0.012037 + 4 o -0.000000 -0.000263 1.304410 -0.000000 0.012108 -0.011810 + + string: finished bead 3 energy= -113.860492 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853821561221 + One-electron energy = -218.379999450058 + Two-electron energy = 72.709187132577 + Nuclear repulsion energy = 31.816990756260 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958798 -1.613288 0.000000 0.017642 0.036543 + 2 h -0.000000 -1.890959 -1.938006 -0.000000 -0.035569 0.004291 + 3 c 0.000000 0.001119 -0.933927 -0.000000 0.000178 -0.019720 + 4 o -0.000000 0.000053 1.303535 -0.000000 0.017750 -0.021114 + + string: finished bead 4 energy= -113.853822 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844462721296 + One-electron energy = -218.485614828200 + Two-electron energy = 72.781260348815 + Nuclear repulsion energy = 31.859891758089 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005966 -1.451068 0.000000 0.016255 0.051895 + 2 h -0.000000 -1.919188 -1.903641 -0.000000 -0.040730 0.008055 + 3 c 0.000000 0.002653 -0.936839 -0.000000 -0.001213 -0.030897 + 4 o 0.000000 -0.000054 1.303185 0.000000 0.025688 -0.029053 + + string: finished bead 5 energy= -113.844463 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831888065903 + One-electron energy = -218.565757449466 + Two-electron energy = 72.841986514046 + Nuclear repulsion energy = 31.891882869517 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044026 -1.268065 -0.000000 0.010924 0.068561 + 2 h -0.000000 -1.933822 -1.887240 -0.000000 -0.044399 0.010549 + 3 c 0.000000 0.007112 -0.942955 0.000000 -0.002626 -0.043186 + 4 o 0.000000 -0.000223 1.302696 0.000000 0.036101 -0.035924 + + string: finished bead 6 energy= -113.831888 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815775692273 + One-electron energy = -218.599906005830 + Two-electron energy = 72.880080799371 + Nuclear repulsion energy = 31.904049514186 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.073202 -1.068298 0.000000 0.002839 0.084931 + 2 h -0.000000 -1.935607 -1.885992 -0.000000 -0.046716 0.011852 + 3 c 0.000000 0.015830 -0.952134 -0.000000 -0.004458 -0.055140 + 4 o 0.000000 -0.000134 1.302438 0.000000 0.048335 -0.041643 + + string: finished bead 7 energy= -113.815776 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.7s + + + Starting SCF solution at 127.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796426674339 + One-electron energy = -218.569821214129 + Two-electron energy = 72.884458987660 + Nuclear repulsion energy = 31.888935552130 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081393 -0.868773 -0.000000 -0.006216 0.099052 + 2 h -0.000000 -1.939190 -1.887471 0.000000 -0.047113 0.012570 + 3 c 0.000000 0.018156 -0.965215 -0.000000 -0.007416 -0.065945 + 4 o 0.000000 -0.000054 1.302381 0.000000 0.060745 -0.045677 + + string: finished bead 8 energy= -113.796427 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774905944227 + One-electron energy = -218.464165106728 + Two-electron energy = 72.846504393418 + Nuclear repulsion energy = 31.842754769082 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075291 -0.669977 -0.000000 -0.014341 0.108601 + 2 h 0.000000 -1.939229 -1.887589 -0.000000 -0.045358 0.012663 + 3 c -0.000000 0.018195 -0.976954 0.000000 -0.011417 -0.073894 + 4 o 0.000000 0.002058 1.307766 -0.000000 0.071116 -0.047370 + + string: finished bead 9 energy= -113.774906 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.7s + + + Starting SCF solution at 127.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752119883879 + One-electron energy = -218.279774721786 + Two-electron energy = 72.761844227689 + Nuclear repulsion energy = 31.765810610218 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056373 -0.477440 -0.000000 -0.019419 0.110735 + 2 h -0.000000 -1.939259 -1.887950 0.000000 -0.041116 0.012079 + 3 c -0.000000 0.013474 -0.991652 0.000000 -0.015831 -0.076694 + 4 o 0.000000 0.006322 1.314280 -0.000000 0.076366 -0.046119 + + string: finished bead 10 energy= -113.752120 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729905405172 + One-electron energy = -218.035617940222 + Two-electron energy = 72.635802563780 + Nuclear repulsion energy = 31.669909971270 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.030290 -0.295879 0.000000 -0.019174 0.100773 + 2 h 0.000000 -1.939434 -1.888190 -0.000000 -0.033814 0.010609 + 3 c -0.000000 0.004969 -1.011711 0.000000 -0.018710 -0.070193 + 4 o 0.000000 0.016983 1.318369 0.000000 0.071698 -0.041189 + + string: finished bead 11 energy= -113.729905 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711852468189 + One-electron energy = -217.763510869874 + Two-electron energy = 72.480162607460 + Nuclear repulsion energy = 31.571495794225 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009363 -0.148085 0.000000 -0.012392 0.074019 + 2 h -0.000000 -1.939536 -1.888081 -0.000000 -0.023348 0.007989 + 3 c -0.000000 -0.002253 -1.045367 0.000000 -0.016605 -0.051035 + 4 o 0.000000 0.049023 1.309721 -0.000000 0.052345 -0.030973 + + string: finished bead 12 energy= -113.711852 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701344849101 + One-electron energy = -217.501701893129 + Two-electron energy = 72.312431377863 + Nuclear repulsion energy = 31.487925666165 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.993236 -0.022718 0.000000 -0.001830 0.030774 + 2 h -0.000000 -1.939807 -1.888051 0.000000 -0.010351 0.003922 + 3 c -0.000000 -0.010089 -1.086985 -0.000000 -0.007273 -0.020600 + 4 o 0.000000 0.093619 1.291824 -0.000000 0.019453 -0.014096 + + string: finished bead 13 energy= -113.701345 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700326049472 + One-electron energy = -217.300612729271 + Two-electron energy = 72.162895120025 + Nuclear repulsion energy = 31.437391559773 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981868 0.089790 -0.000000 0.006281 -0.017885 + 2 h 0.000000 -1.940022 -1.887922 -0.000000 0.003460 -0.000929 + 3 c -0.000000 -0.018476 -1.132148 0.000000 0.006060 0.011856 + 4 o 0.000000 0.145794 1.266930 0.000000 -0.015801 0.006957 + + string: finished bead 14 energy= -113.700326 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.7s + + + Starting SCF solution at 127.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707847530102 + One-electron energy = -217.190780077485 + Two-electron energy = 72.059408564937 + Nuclear repulsion energy = 31.423523982446 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.975833 0.206680 0.000000 0.007348 -0.055327 + 2 h -0.000000 -1.940225 -1.887817 0.000000 0.015274 -0.005188 + 3 c -0.000000 -0.025258 -1.175497 -0.000000 0.016486 0.034919 + 4 o 0.000000 0.194368 1.239217 0.000000 -0.039108 0.025596 + + string: finished bead 15 energy= -113.707848 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720654596126 + One-electron energy = -217.156128357176 + Two-electron energy = 72.003833683018 + Nuclear repulsion energy = 31.431640078031 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.972771 0.340081 0.000000 -0.000015 -0.072543 + 2 h 0.000000 -1.940729 -1.887382 -0.000000 0.023650 -0.008037 + 3 c -0.000000 -0.029453 -1.213769 0.000000 0.019388 0.044036 + 4 o 0.000000 0.230622 1.213467 -0.000000 -0.043023 0.036545 + + string: finished bead 16 energy= -113.720655 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735196115651 + One-electron energy = -217.157554216081 + Two-electron energy = 71.980723083939 + Nuclear repulsion energy = 31.441635016491 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.970148 0.504167 0.000000 -0.012364 -0.071830 + 2 h 0.000000 -1.940884 -1.886991 0.000000 0.027653 -0.009395 + 3 c 0.000000 -0.028704 -1.243470 -0.000000 0.015780 0.042626 + 4 o -0.000000 0.242643 1.194115 0.000000 -0.031070 0.038599 + + string: finished bead 17 energy= -113.735196 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748180238625 + One-electron energy = -217.150928719499 + Two-electron energy = 71.968842943508 + Nuclear repulsion energy = 31.433905537366 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.976265 0.666814 -0.000000 -0.020610 -0.063345 + 2 h -0.000000 -1.941372 -1.885498 0.000000 0.027242 -0.009504 + 3 c 0.000000 -0.019623 -1.271900 0.000000 0.010638 0.037014 + 4 o 0.000000 0.239807 1.171477 -0.000000 -0.017270 0.035834 + + string: finished bead 18 energy= -113.748180 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758938959506 + One-electron energy = -217.121767275157 + Two-electron energy = 71.955237515692 + Nuclear repulsion energy = 31.407590799958 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.989971 0.806419 -0.000000 -0.021099 -0.054069 + 2 h 0.000000 -1.941722 -1.884756 -0.000000 0.024398 -0.008596 + 3 c -0.000000 -0.003380 -1.308921 0.000000 0.006876 0.030950 + 4 o 0.000000 0.234908 1.136269 0.000000 -0.010174 0.031714 + + string: finished bead 19 energy= -113.758939 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767717404817 + One-electron energy = -217.073707690496 + Two-electron energy = 71.936603397137 + Nuclear repulsion energy = 31.369386888542 + + Time for solution = 1.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.001174 0.934876 0.000000 -0.016976 -0.044569 + 2 h 0.000000 -1.942340 -1.883491 -0.000000 0.020315 -0.007107 + 3 c -0.000000 0.016042 -1.349862 0.000000 0.004550 0.025267 + 4 o -0.000000 0.229723 1.095187 -0.000000 -0.007889 0.026409 + + string: finished bead 20 energy= -113.767717 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.7s + + + Starting SCF solution at 127.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774599111811 + One-electron energy = -217.000084323279 + Two-electron energy = 71.907620411559 + Nuclear repulsion energy = 31.317864799908 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005082 1.060708 0.000000 -0.011572 -0.034313 + 2 h 0.000000 -1.943227 -1.881558 0.000000 0.015562 -0.005388 + 3 c -0.000000 0.036689 -1.391733 0.000000 0.002990 0.019616 + 4 o -0.000000 0.226265 1.052962 -0.000000 -0.006980 0.020085 + + string: finished bead 21 energy= -113.774599 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.8s + + + Starting SCF solution at 127.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779522294113 + One-electron energy = -216.897414081949 + Two-electron energy = 71.865953219157 + Nuclear repulsion energy = 31.251938568679 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.000543 1.181478 -0.000000 -0.006667 -0.023389 + 2 h 0.000000 -1.943596 -1.880936 0.000000 0.010718 -0.003418 + 3 c -0.000000 0.058059 -1.437402 -0.000000 0.001732 0.013537 + 4 o -0.000000 0.226425 1.007916 0.000000 -0.005784 0.013270 + + string: finished bead 22 energy= -113.779522 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 127.7s + + + Starting SCF solution at 127.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782500821828 + One-electron energy = -216.753320016498 + Two-electron energy = 71.805729135554 + Nuclear repulsion energy = 31.165090059116 + + Time for solution = 0.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981977 1.308273 -0.000000 -0.002676 -0.011932 + 2 h -0.000000 -1.944026 -1.880139 0.000000 0.005754 -0.001422 + 3 c -0.000000 0.078743 -1.480326 0.000000 0.000650 0.006936 + 4 o 0.000000 0.225928 0.967547 -0.000000 -0.003728 0.006418 + + string: finished bead 23 energy= -113.782501 + + string: sum0,sum0_old= 0.21113681709547263 0.21095270420984563 2 T 1.2500000000000002E-002 0 + string: gmax,grms,xrms,xmax= 0.11073482909105437 2.7076077046872378E-002 6.6507908808650582E-004 4.7789893141097486E-003 + string: switching to damped Verlet, stepsize= 1.2500000000000002E-002 +@zts 31 0.000665 0.004779 -113.8663312 -113.7013448 -113.7835161 -113.7003260 -113.7776286 130.5 + string: Path Energy # 31 + string: 1 -113.86633121957185 + string: 2 -113.86476158964757 + string: 3 -113.86049164684513 + string: 4 -113.85382156122101 + string: 5 -113.84446272129557 + string: 6 -113.83188806590344 + string: 7 -113.81577569227345 + string: 8 -113.79642667433899 + string: 9 -113.77490594422737 + string: 10 -113.75211988387915 + string: 11 -113.72990540517225 + string: 12 -113.71185246818906 + string: 13 -113.70134484910130 + string: 14 -113.70032604947221 + string: 15 -113.70784753010165 + string: 16 -113.72065459612601 + string: 17 -113.73519611565142 + string: 18 -113.74818023862547 + string: 19 -113.75893895950639 + string: 20 -113.76771740481699 + string: 21 -113.77459911181096 + string: 22 -113.77952229411282 + string: 23 -113.78250082182842 + string: 24 -113.78351608545202 + string: iteration # 32 + string: Damped Verlet step, stepsize= 1.2500000000000002E-002 + string: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000002.movecs + output vectors = ./h2co_zts_par_dat_000002.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.864761955137 + One-electron energy = -218.222478539950 + Two-electron energy = 72.596940967374 + Nuclear repulsion energy = 31.760775617439 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.834226 -1.884165 0.000000 0.008184 0.011940 + 2 h -0.000000 -1.790775 -2.023090 0.000000 -0.015018 -0.001428 + 3 c -0.000000 0.000799 -0.933524 -0.000000 -0.000252 -0.007238 + 4 o -0.000000 -0.000025 1.306467 -0.000000 0.007086 -0.003274 + + string: finished bead 2 energy= -113.864762 + string: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000003.movecs + output vectors = ./h2co_zts_par_dat_000003.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.860493484993 + One-electron energy = -218.274765652700 + Two-electron energy = 72.639307205524 + Nuclear repulsion energy = 31.774964962183 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.902746 -1.753577 0.000000 0.014722 0.023431 + 2 h -0.000000 -1.845965 -1.984842 0.000000 -0.027391 0.000411 + 3 c -0.000000 0.000999 -0.933784 -0.000000 0.000562 -0.012035 + 4 o -0.000000 -0.000263 1.304411 -0.000000 0.012107 -0.011807 + + string: finished bead 3 energy= -113.860493 + + string: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000004.movecs + output vectors = ./h2co_zts_par_dat_000004.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.853825918122 + One-electron energy = -218.379945856652 + Two-electron energy = 72.709147392506 + Nuclear repulsion energy = 31.816972546024 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.958768 -1.613365 0.000000 0.017639 0.036534 + 2 h -0.000000 -1.890934 -1.938032 -0.000000 -0.035564 0.004289 + 3 c 0.000000 0.001119 -0.933927 -0.000000 0.000179 -0.019714 + 4 o -0.000000 0.000053 1.303536 -0.000000 0.017747 -0.021110 + + string: finished bead 4 energy= -113.853826 + + string: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000005.movecs + output vectors = ./h2co_zts_par_dat_000005.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.844470996501 + One-electron energy = -218.485540981058 + Two-electron energy = 72.781203537505 + Nuclear repulsion energy = 31.859866447052 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.005929 -1.451194 0.000000 0.016255 0.051881 + 2 h -0.000000 -1.919166 -1.903668 -0.000000 -0.040726 0.008052 + 3 c 0.000000 0.002652 -0.936836 -0.000000 -0.001211 -0.030883 + 4 o 0.000000 -0.000054 1.303185 0.000000 0.025682 -0.029050 + + string: finished bead 5 energy= -113.844471 + + string: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000006.movecs + output vectors = ./h2co_zts_par_dat_000006.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.831896852749 + One-electron energy = -218.565713405680 + Two-electron energy = 72.841946306556 + Nuclear repulsion energy = 31.891870246375 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.044002 -1.268179 -0.000000 0.010926 0.068548 + 2 h -0.000000 -1.933812 -1.887250 -0.000000 -0.044397 0.010547 + 3 c 0.000000 0.007109 -0.942951 0.000000 -0.002624 -0.043173 + 4 o 0.000000 -0.000223 1.302696 0.000000 0.036095 -0.035923 + + string: finished bead 6 energy= -113.831897 + + string: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000007.movecs + output vectors = ./h2co_zts_par_dat_000007.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.815784906997 + One-electron energy = -218.599892329415 + Two-electron energy = 72.880057167303 + Nuclear repulsion energy = 31.904050255115 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.073187 -1.068402 0.000000 0.002842 0.084919 + 2 h -0.000000 -1.935606 -1.885993 -0.000000 -0.046715 0.011851 + 3 c 0.000000 0.015825 -0.952129 -0.000000 -0.004456 -0.055128 + 4 o 0.000000 -0.000134 1.302438 0.000000 0.048329 -0.041643 + + string: finished bead 7 energy= -113.815785 + + string: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000008.movecs + output vectors = ./h2co_zts_par_dat_000008.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.796431185828 + One-electron energy = -218.569828337211 + Two-electron energy = 72.884455648147 + Nuclear repulsion energy = 31.888941503235 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.081391 -0.868817 -0.000000 -0.006214 0.099048 + 2 h -0.000000 -1.939189 -1.887471 0.000000 -0.047113 0.012570 + 3 c 0.000000 0.018155 -0.965212 -0.000000 -0.007414 -0.065940 + 4 o 0.000000 -0.000054 1.302381 0.000000 0.060742 -0.045678 + + string: finished bead 8 energy= -113.796431 + + string: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000009.movecs + output vectors = ./h2co_zts_par_dat_000009.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.6s + + + Starting SCF solution at 130.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774861370867 + One-electron energy = -218.463856525258 + Two-electron energy = 72.846379178158 + Nuclear repulsion energy = 31.842615976233 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.075253 -0.669592 -0.000000 -0.014357 0.108615 + 2 h 0.000000 -1.939229 -1.887590 -0.000000 -0.045351 0.012662 + 3 c -0.000000 0.018186 -0.976983 0.000000 -0.011425 -0.073910 + 4 o 0.000000 0.002066 1.307779 -0.000000 0.071133 -0.047367 + + string: finished bead 9 energy= -113.774861 + + string: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000010.movecs + output vectors = ./h2co_zts_par_dat_000010.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.752077218438 + One-electron energy = -218.279358685244 + Two-electron energy = 72.761641784483 + Nuclear repulsion energy = 31.765639682323 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.056325 -0.477102 -0.000000 -0.019425 0.110729 + 2 h -0.000000 -1.939259 -1.887950 0.000000 -0.041104 0.012077 + 3 c -0.000000 0.013458 -0.991689 0.000000 -0.015839 -0.076694 + 4 o 0.000000 0.006342 1.314287 -0.000000 0.076369 -0.046112 + + string: finished bead 10 energy= -113.752077 + + string: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000011.movecs + output vectors = ./h2co_zts_par_dat_000011.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.729858717869 + One-electron energy = -218.035020498886 + Two-electron energy = 72.635475183218 + Nuclear repulsion energy = 31.669686597799 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.030243 -0.295542 0.000000 -0.019166 0.100733 + 2 h 0.000000 -1.939434 -1.888189 -0.000000 -0.033792 0.010605 + 3 c -0.000000 0.004952 -1.011788 0.000000 -0.018714 -0.070165 + 4 o 0.000000 0.017056 1.318349 0.000000 0.071672 -0.041174 + + string: finished bead 11 energy= -113.729859 + + string: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000012.movecs + output vectors = ./h2co_zts_par_dat_000012.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.711819551042 + One-electron energy = -217.762924958793 + Two-electron energy = 72.479800804137 + Nuclear repulsion energy = 31.571304603613 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.009326 -0.147803 0.000000 -0.012370 0.073940 + 2 h -0.000000 -1.939536 -1.888080 -0.000000 -0.023320 0.007981 + 3 c -0.000000 -0.002271 -1.045460 0.000000 -0.016594 -0.050976 + 4 o 0.000000 0.049123 1.309681 -0.000000 0.052285 -0.030945 + + string: finished bead 12 energy= -113.711820 + + string: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000013.movecs + output vectors = ./h2co_zts_par_dat_000013.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.701333248020 + One-electron energy = -217.501278493568 + Two-electron energy = 72.312125364748 + Nuclear repulsion energy = 31.487819880800 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.993213 -0.022494 0.000000 -0.001809 0.030678 + 2 h -0.000000 -1.939807 -1.888051 0.000000 -0.010323 0.003913 + 3 c -0.000000 -0.010105 -1.087075 -0.000000 -0.007249 -0.020531 + 4 o 0.000000 0.093723 1.291775 -0.000000 0.019381 -0.014060 + + string: finished bead 13 energy= -113.701333 + + string: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000014.movecs + output vectors = ./h2co_zts_par_dat_000014.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.700332350756 + One-electron energy = -217.300379781360 + Two-electron energy = 72.162686464376 + Nuclear repulsion energy = 31.437360966229 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981857 0.089991 -0.000000 0.006291 -0.017962 + 2 h 0.000000 -1.940022 -1.887922 -0.000000 0.003482 -0.000937 + 3 c -0.000000 -0.018487 -1.132223 0.000000 0.006083 0.011909 + 4 o 0.000000 0.145878 1.266883 0.000000 -0.015856 0.006990 + + string: finished bead 14 energy= -113.700332 + + string: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000015.movecs + output vectors = ./h2co_zts_par_dat_000015.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.707863565642 + One-electron energy = -217.190703301604 + Two-electron energy = 72.059308483573 + Nuclear repulsion energy = 31.423531252389 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.975829 0.206876 0.000000 0.007346 -0.055369 + 2 h -0.000000 -1.940226 -1.887816 0.000000 0.015288 -0.005193 + 3 c -0.000000 -0.025264 -1.175553 -0.000000 0.016498 0.034945 + 4 o 0.000000 0.194421 1.239179 0.000000 -0.039131 0.025617 + + string: finished bead 15 energy= -113.707864 + + string: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000016.movecs + output vectors = ./h2co_zts_par_dat_000016.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.720672326009 + One-electron energy = -217.156133442091 + Two-electron energy = 72.003803467203 + Nuclear repulsion energy = 31.431657648879 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.972768 0.340282 0.000000 -0.000024 -0.072552 + 2 h 0.000000 -1.940729 -1.887381 -0.000000 0.023655 -0.008040 + 3 c -0.000000 -0.029452 -1.213805 0.000000 0.019389 0.044041 + 4 o 0.000000 0.230637 1.213443 -0.000000 -0.043021 0.036551 + + string: finished bead 16 energy= -113.720672 + + string: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000017.movecs + output vectors = ./h2co_zts_par_dat_000017.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.735212766192 + One-electron energy = -217.157579360682 + Two-electron energy = 71.980722654183 + Nuclear repulsion energy = 31.441643940308 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.970156 0.504366 0.000000 -0.012373 -0.071823 + 2 h 0.000000 -1.940885 -1.886989 0.000000 0.027653 -0.009395 + 3 c 0.000000 -0.028692 -1.243504 -0.000000 0.015777 0.042622 + 4 o -0.000000 0.242640 1.194087 0.000000 -0.031057 0.038596 + + string: finished bead 17 energy= -113.735213 + + string: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000018.movecs + output vectors = ./h2co_zts_par_dat_000018.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.748195693007 + One-electron energy = -217.150939062759 + Two-electron energy = 71.968847503936 + Nuclear repulsion energy = 31.433895865816 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.976284 0.667002 -0.000000 -0.020613 -0.063333 + 2 h -0.000000 -1.941373 -1.885497 0.000000 0.027238 -0.009503 + 3 c 0.000000 -0.019601 -1.271950 0.000000 0.010634 0.037007 + 4 o 0.000000 0.239801 1.171430 -0.000000 -0.017259 0.035829 + + string: finished bead 18 energy= -113.748196 + + string: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000019.movecs + output vectors = ./h2co_zts_par_dat_000019.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.758949539484 + One-electron energy = -217.121751391000 + Two-electron energy = 71.955231034095 + Nuclear repulsion energy = 31.407570817421 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 1.989983 0.806560 0.000000 -0.021098 -0.054058 + 2 h 0.000000 -1.941722 -1.884754 -0.000000 0.024393 -0.008595 + 3 c -0.000000 -0.003358 -1.308967 0.000000 0.006873 0.030945 + 4 o 0.000000 0.234903 1.136224 0.000000 -0.010168 0.031708 + + string: finished bead 19 energy= -113.758950 + + string: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000020.movecs + output vectors = ./h2co_zts_par_dat_000020.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.767723928935 + One-electron energy = -217.073670816495 + Two-electron energy = 71.936586312617 + Nuclear repulsion energy = 31.369360574944 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.001177 0.934982 0.000000 -0.016975 -0.044551 + 2 h 0.000000 -1.942341 -1.883489 -0.000000 0.020310 -0.007104 + 3 c -0.000000 0.016060 -1.349898 0.000000 0.004551 0.025261 + 4 o -0.000000 0.229720 1.095152 -0.000000 -0.007886 0.026394 + + string: finished bead 20 energy= -113.767724 + + string: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000021.movecs + output vectors = ./h2co_zts_par_dat_000021.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.774602637181 + One-electron energy = -217.000044270179 + Two-electron energy = 71.907604679248 + Nuclear repulsion energy = 31.317836953750 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h -0.000000 2.005079 1.060781 0.000000 -0.011572 -0.034301 + 2 h 0.000000 -1.943227 -1.881558 0.000000 0.015558 -0.005386 + 3 c -0.000000 0.036701 -1.391761 0.000000 0.002991 0.019612 + 4 o -0.000000 0.226265 1.052934 -0.000000 -0.006978 0.020075 + + string: finished bead 21 energy= -113.774603 + + string: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000022.movecs + output vectors = ./h2co_zts_par_dat_000022.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.6s + + + Starting SCF solution at 130.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.779524186144 + One-electron energy = -216.897365725891 + Two-electron energy = 71.865934992262 + Nuclear repulsion energy = 31.251906547484 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 2.000534 1.181539 -0.000000 -0.006667 -0.023379 + 2 h 0.000000 -1.943597 -1.880936 0.000000 0.010715 -0.003416 + 3 c -0.000000 0.058069 -1.437422 -0.000000 0.001734 0.013533 + 4 o -0.000000 0.226425 1.007897 0.000000 -0.005782 0.013263 + + string: finished bead 22 energy= -113.779524 + + string: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 34 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2co_zts_par_dat_000023.movecs + output vectors = ./h2co_zts_par_dat_000023.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 130.5s + + + Starting SCF solution at 130.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -113.782501302295 + One-electron energy = -216.753270557507 + Two-electron energy = 71.805709862340 + Nuclear repulsion energy = 31.165059392872 + + Time for solution = 0.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 h 0.000000 1.981970 1.308306 -0.000000 -0.002676 -0.011927 + 2 h -0.000000 -1.944027 -1.880138 0.000000 0.005752 -0.001421 + 3 c -0.000000 0.078748 -1.480334 0.000000 0.000651 0.006933 + 4 o 0.000000 0.225929 0.967541 -0.000000 -0.003727 0.006415 + + string: finished bead 23 energy= -113.782501 + + string: gmax,grms,xrms,xmax= 0.11072913297856979 2.7071927620402218E-002 5.3732086240667656E-005 4.9555445843272412E-004 + string: switching to fixed point, stepsize= 1.2500000000000002E-002 +@zts 32 0.000054 0.000496 -113.8663312 -113.7013332 -113.7835161 -113.7003324 -113.7776267 132.9 + string: Path Energy # 32 + string: 1 -113.86633121957185 + string: 2 -113.86476195513731 + string: 3 -113.86049348499313 + string: 4 -113.85382591812194 + string: 5 -113.84447099650082 + string: 6 -113.83189685274881 + string: 7 -113.81578490699671 + string: 8 -113.79643118582817 + string: 9 -113.77486137086726 + string: 10 -113.75207721843836 + string: 11 -113.72985871786911 + string: 12 -113.71181955104237 + string: 13 -113.70133324801952 + string: 14 -113.70033235075559 + string: 15 -113.70786356564193 + string: 16 -113.72067232600889 + string: 17 -113.73521276619196 + string: 18 -113.74819569300703 + string: 19 -113.75894953948415 + string: 20 -113.76772392893497 + string: 21 -113.77460263718078 + string: 22 -113.77952418614419 + string: 23 -113.78250130229509 + string: 24 -113.78351608545202 +@zts The string calculation converged + +@zts Bead number 1 Potential Energy = -113.866331219572 + 4 + geometry + h 0.00000000 0.92415102 -1.07411939 + h 0.00000000 -0.92415102 -1.07411939 + c 0.00000000 0.00000000 -0.49305547 + o 0.00000000 0.00000000 0.69129425 +@zts Bead number 2 Potential Energy = -113.864761955137 + 4 + geometry + h 0.00000000 0.97063065 -0.99705704 + h -0.00000000 -0.94763744 -1.07057294 + c -0.00000000 0.00042283 -0.49399951 + o -0.00000000 -0.00001334 0.69135287 +@zts Bead number 3 Potential Energy = -113.860493484993 + 4 + geometry + h 0.00000000 1.00689009 -0.92795315 + h -0.00000000 -0.97684253 -1.05033334 + c -0.00000000 0.00052854 -0.49413730 + o -0.00000000 -0.00013911 0.69026451 +@zts Bead number 4 Potential Energy = -113.853825918122 + 4 + geometry + h 0.00000000 1.03653528 -0.85375596 + h -0.00000000 -1.00063932 -1.02556231 + c 0.00000000 0.00059203 -0.49421296 + o -0.00000000 0.00002816 0.68980140 +@zts Bead number 5 Potential Energy = -113.844470996501 + 4 + geometry + h 0.00000000 1.06149225 -0.76793872 + h -0.00000000 -1.01557906 -1.00737769 + c 0.00000000 0.00140329 -0.49575244 + o 0.00000000 -0.00002847 0.68961599 +@zts Bead number 6 Potential Energy = -113.831896852749 + 4 + geometry + h 0.00000000 1.08163961 -0.67109171 + h -0.00000000 -1.02332950 -0.99868969 + c 0.00000000 0.00376180 -0.49898817 + o 0.00000000 -0.00011806 0.68935703 +@zts Bead number 7 Potential Energy = -113.815784906997 + 4 + geometry + h 0.00000000 1.09708317 -0.56537416 + h -0.00000000 -1.02427847 -0.99802454 + c 0.00000000 0.00837437 -0.50384521 + o 0.00000000 -0.00007092 0.68922061 +@zts Bead number 8 Potential Energy = -113.796431185828 + 4 + geometry + h 0.00000000 1.10142479 -0.45975812 + h -0.00000000 -1.02617462 -0.99880677 + c 0.00000000 0.00960727 -0.51076827 + o 0.00000000 -0.00002859 0.68919064 +@zts Bead number 9 Potential Energy = -113.774861370867 + 4 + geometry + h 0.00000000 1.09817673 -0.35433298 + h 0.00000000 -1.02619597 -0.99886978 + c -0.00000000 0.00962357 -0.51699738 + o 0.00000000 0.00109347 0.69204706 +@zts Bead number 10 Potential Energy = -113.752077218438 + 4 + geometry + h 0.00000000 1.08816022 -0.25247136 + h -0.00000000 -1.02621195 -0.99906021 + c -0.00000000 0.00712185 -0.52477943 + o 0.00000000 0.00335615 0.69549096 +@zts Bead number 11 Potential Energy = -113.729858717869 + 4 + geometry + h 0.00000000 1.07435822 -0.15639397 + h 0.00000000 -1.02630445 -0.99918688 + c -0.00000000 0.00262059 -0.53541534 + o 0.00000000 0.00902550 0.69764028 +@zts Bead number 12 Potential Energy = -113.711819551042 + 4 + geometry + h 0.00000000 1.06328981 -0.07821399 + h -0.00000000 -1.02635851 -0.99912922 + c -0.00000000 -0.00120154 -0.55323377 + o 0.00000000 0.02599500 0.69305327 +@zts Bead number 13 Potential Energy = -113.701333248020 + 4 + geometry + h 0.00000000 1.05476298 -0.01190325 + h -0.00000000 -1.02650179 -0.99911347 + c -0.00000000 -0.00534746 -0.57525523 + o 0.00000000 0.04959594 0.68357783 +@zts Bead number 14 Potential Energy = -113.700332350756 + 4 + geometry + h 0.00000000 1.04875382 0.04762145 + h 0.00000000 -1.02661558 -0.99904544 + c -0.00000000 -0.00978316 -0.59914656 + o 0.00000000 0.07719539 0.67040543 +@zts Bead number 15 Potential Energy = -113.707863565642 + 4 + geometry + h 0.00000000 1.04556369 0.10947399 + h -0.00000000 -1.02672337 -0.99898946 + c -0.00000000 -0.01336928 -0.62207606 + o 0.00000000 0.10288317 0.65574527 +@zts Bead number 16 Potential Energy = -113.720672326009 + 4 + geometry + h 0.00000000 1.04394398 0.18006973 + h 0.00000000 -1.02698948 -0.99875931 + c -0.00000000 -0.01558515 -0.64231819 + o 0.00000000 0.12204790 0.64212641 +@zts Bead number 17 Potential Energy = -113.735212766192 + 4 + geometry + h -0.00000000 1.04256156 0.26689902 + h 0.00000000 -1.02707223 -0.99855154 + c 0.00000000 -0.01518341 -0.65803421 + o -0.00000000 0.12839954 0.63188383 +@zts Bead number 18 Potential Energy = -113.748195693007 + 4 + geometry + h -0.00000000 1.04580443 0.35296214 + h -0.00000000 -1.02733036 -0.99776230 + c 0.00000000 -0.01037232 -0.67308703 + o 0.00000000 0.12689700 0.61989407 +@zts Bead number 19 Potential Energy = -113.758949539484 + 4 + geometry + h -0.00000000 1.05305390 0.42681345 + h 0.00000000 -1.02751527 -0.99736912 + c -0.00000000 -0.00177715 -0.69267536 + o 0.00000000 0.12430514 0.60126395 +@zts Bead number 20 Potential Energy = -113.767723928935 + 4 + geometry + h -0.00000000 1.05897733 0.49477134 + h 0.00000000 -1.02784249 -0.99669956 + c -0.00000000 0.00849839 -0.71433513 + o -0.00000000 0.12156255 0.57952936 +@zts Bead number 21 Potential Energy = -113.774602637181 + 4 + geometry + h -0.00000000 1.06104236 0.56134118 + h 0.00000000 -1.02831146 -0.99567752 + c -0.00000000 0.01942159 -0.73648826 + o -0.00000000 0.11973426 0.55718887 +@zts Bead number 22 Potential Energy = -113.779524186144 + 4 + geometry + h 0.00000000 1.05863729 0.62524350 + h 0.00000000 -1.02850707 -0.99534829 + c -0.00000000 0.03072860 -0.76065124 + o -0.00000000 0.11981901 0.53335599 +@zts Bead number 23 Potential Energy = -113.782501302295 + 4 + geometry + h 0.00000000 1.04881354 0.69232603 + h -0.00000000 -1.02873464 -0.99492650 + c -0.00000000 0.04167184 -0.78335907 + o 0.00000000 0.11955639 0.51200070 +@zts Bead number 24 Potential Energy = -113.783516085452 + 4 + geometry + h 0.00000000 1.03331047 0.76926100 + h 0.00000000 -1.02952264 -0.99364962 + c 0.00000000 0.05372573 -0.80091595 + o 0.00000000 0.12080776 0.49849550 + + + + NWChem Input Module + ------------------- + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + 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 + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + 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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. 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, 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. + + Total times cpu: 133.3s wall: 133.3s diff --git a/src/optim/string/GNUmakefile b/src/optim/string/GNUmakefile index 929cb1a132..2977a2e149 100644 --- a/src/optim/string/GNUmakefile +++ b/src/optim/string/GNUmakefile @@ -2,13 +2,13 @@ # $Id$ # -OBJ_OPTIMIZE = string.o string_input.o +OBJ_OPTIMIZE = string.o string_parallel.o string_input.o LIBRARY=liboptim.a HEADERS= -USES_BLAS= string.F +USES_BLAS= string.F string_parallel.F include ../../config/makefile.h diff --git a/src/optim/string/string.F b/src/optim/string/string.F index b7b351efea..643a9b6667 100644 --- a/src/optim/string/string.F +++ b/src/optim/string/string.F @@ -30,6 +30,7 @@ C> @{ ! string:linopt : Turn on/off linear optimization ! string:projection1 : Turn off/on projection of gradient ! string:pathguess : which method for guessing path from 1 to TS to N +! string:mode : do all beads in serial or parallel ! This code requires at two or three geometry blocks to be defined @@ -51,6 +52,7 @@ C> @{ #include "geom.fh" #include "global.fh" #include "stdio.fh" +#include "inp.fh" ! Input parameters that do not get changed @@ -69,15 +71,14 @@ C> @{ logical converged, freeze1, freezeN, newchain,hasmiddle,impose logical oprint,value character*255 geom_name + character*8 mode integer geom_len,nbeads_exist integer lold_coords,kold_coords,j1,j2,shift,shift1,shift2,m integer string_algorithm integer ks,km,ke,ifit(2),wfit(2),nfit * **** external functions **** - integer inp_strlen character*7 bead_index_name - external inp_strlen external bead_index_name @@ -111,6 +112,9 @@ C> @{ > string_algorithm)) > string_algorithm = 3 +! mode + if(.not.rtdb_cget(rtdb,'string:mode',1,mode)) mode = 'serial' + ! The general geometry structure if (.not. geom_create(geom, 'geometry')) & call errquit('task_string: geom_create?', 911, GEOM_ERR) @@ -144,13 +148,16 @@ C> @{ $ l_tmp_list, k_tmp_list)) $ call errquit('task_string: memory', size, MA_ERR) - size = 3*natoms - if(.not.ma_push_get(mt_dbl,size,'mass',l_mass, k_mass)) + if(.not.ma_push_get(mt_dbl,natoms,'mass',l_mass, k_mass)) $ call errquit('task_string: memory', size, MA_ERR) if (.not.geom_masses_get(geom,natoms,dbl_mb(k_mass))) $ call errquit('task_string: masses?',geom,GEOM_ERR) call dscal(natoms,1822.89d0,dbl_mb(k_mass),1) + if (inp_compare(.false.,'parallel',mode)) then + if (ga_nnodes().lt.nbeads) mode = 'serial' + endif + ! Warning: No way to read in all nbead geomtries @@ -350,7 +357,7 @@ c **** impose **** & dbl_mb(k_tmp_list+3*natoms*nbeads*m), & dbl_mb(k_tmp_list+3*natoms*nbeads*2*m), & dbl_mb(k_mass), - & interpol,freeze1,freezeN,converged) + & interpol,freeze1,freezeN,converged,mode) if (.not. rtdb_put(rtdb,'opt:string',mt_log,1,.false.)) $ call errquit('task_string: rtdb_put failed',0, & RTDB_ERR) @@ -397,7 +404,7 @@ C> @} & natoms,middle, & coords,geom,rtdb,dg,energy,dVdx,dcoords,coords_old,wrk, & m,coords_list,dVdx_list,HdVdx,masses, - & interpol,freeze1,freezeN,converged) + & interpol,freeze1,freezeN,converged,mode) implicit none ! External stuff @@ -425,6 +432,7 @@ C> @} integer rtdb ! The runtime database integer interpol ! The style of interpolation logical freeze1, freezeN ! Freeze ends of string + character*8 mode ! the mode of execution: serial or parallel ! Input/output real*8 coords(3,natoms,nbeads) @@ -563,9 +571,17 @@ C> @} end do !*** Calculate the energy and forces for each bead *** - call zts_runall(rtdb,geom,natoms,nbeads,0, - > freeze1,freezeN,projection1, - > coords,energy,dVdx) + if (inp_compare(.false.,'serial',mode)) then + call zts_runall(rtdb,geom,natoms,nbeads,0, + > freeze1,freezeN,projection1, + > coords,energy,dVdx) + else if (inp_compare(.false.,'parallel',mode)) then + call zts_runall_parallel(rtdb,geom,natoms,nbeads,0, + > freeze1,freezeN,projection1, + > coords,energy,dVdx) + else + call errquit("zts_mepgs",0,CAPMIS_ERR) + endif sum0 = ddot(ng,dVdx,1,dVdx,1) sum0_old = sum0 manyjj = 0 @@ -655,10 +671,17 @@ C> @} end if call string_move(alpha,interpol,geom,natoms,nbeads, > dg,wrk,dcoords,coords_old,HdVdx,coords) - - call zts_runall(rtdb,geom,natoms,nbeads,nstep, - > freeze1,freezeN,projection1, - > coords,energy,dVdx) + if (inp_compare(.false.,'serial',mode)) then + call zts_runall(rtdb,geom,natoms,nbeads,nstep, + > freeze1,freezeN,projection1, + > coords,energy,dVdx) + else if (inp_compare(.false.,'parallel',mode)) then + call zts_runall_parallel(rtdb,geom,natoms,nbeads,nstep, + > freeze1,freezeN,projection1, + > coords,energy,dVdx) + else + call errquit("zts_mepgs",0,CAPMIS_ERR) + endif sum0 = ddot(ng,dVdx,1,dVdx,1) finishedstep = (sum0.le.sum0_old).or. @@ -697,9 +720,17 @@ C> @} call string_verlet_move(stepsize,interpol,geom,natoms,nbeads, > dg,wrk,masses,dcoords,coords_old,dVdx,coords) - call zts_runall(rtdb,geom,natoms,nbeads,nstep, - > freeze1,freezeN,projection1, - > coords,energy,dVdx) + if (inp_compare(.false.,'serial',mode)) then + call zts_runall(rtdb,geom,natoms,nbeads,nstep, + > freeze1,freezeN,projection1, + > coords,energy,dVdx) + else if (inp_compare(.false.,'parallel',mode)) then + call zts_runall_parallel(rtdb,geom,natoms,nbeads,nstep, + > freeze1,freezeN,projection1, + > coords,energy,dVdx) + else + call errquit("zts_mepgs",0,CAPMIS_ERR) + endif end if @@ -1848,7 +1879,7 @@ C> @} & 'zts_meps: failed getting gradient',0,RTDB_ERR) if (oprint) > write(*,'(A,I3,A,F18.6)') - > "string: finished bead ",i," energy=",energy(i) + > " string: finished bead ",i," energy=",energy(i) end if end do diff --git a/src/optim/string/string_input.F b/src/optim/string/string_input.F index 0a80a032b4..10c2aa3c60 100644 --- a/src/optim/string/string_input.F +++ b/src/optim/string/string_input.F @@ -16,6 +16,7 @@ c c local variable c character*255 field,geom_name,test2 + character*8 mode ! "serial" or "parallel" real*8 tol, temp, stepsize integer nbeads, maxit, interpol,ind,i logical frze @@ -30,6 +31,7 @@ c c c ----- read values from input ----- c + mode = "serial" ! default setting: loop over beads 10 if(.not.inp_read()) $ call errquit('string_input: unexpected eof',911, INPUT_ERR) if (.not. inp_a(field)) @@ -169,9 +171,29 @@ c ---------------------------- if (.not. rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) > call errquit('string_input: rtdb put failed',34, > RTDB_ERR) - end if - +c +c mode ["serial"|"parallel"] +c -------------------------- +c - serial means: loop over all beads calculating the energy and +c gradient one bead at a time. +c - parallel means: calculate the energy and gradients for all beads +c at once, executing every bead on a different processor group. +c This requires at least as many processors as there are beads. +c In either case there is also parallelism within executing every +c bead. + else if (inp_compare(.false.,'mode', field)) then + if (inp_a(mode)) then + if(inp_compare(.false.,'serial',mode).or. + & inp_compare(.false.,'parallel',mode)) then + else + call errquit('string_input: invalid option for mode: '// + & mode,0,INPUT_ERR) + endif + if (.not. rtdb_cput(rtdb,'string:mode',1,mode)) + & call errquit('string_input: rtdb put failed',35, + & RTDB_ERR) + endif c else call errquit('string_input: unknown directive',0, INPUT_ERR) diff --git a/src/optim/string/string_parallel.F b/src/optim/string/string_parallel.F new file mode 100644 index 0000000000..9637933b69 --- /dev/null +++ b/src/optim/string/string_parallel.F @@ -0,0 +1,495 @@ +* **************************************** +* * * +* * zts_runall_parallel * +* * * +* **************************************** +!> +!> @brief Run all beads concurrently +!> +!> Rather than looping over all beads this subroutine runs +!> all beads at the same time. To do so the GA processor +!> group is split into as many subgroups as there are beads. +!> In every subgroup an appropriate copy of the RTDB with +!> the right geometry and the movecs are created. Subquently +!> every subgroup calls the gradient module on its bead. +!> +!> @param rtdb global runtime database file handle +!> @param geom global geometry handle +!> @param natoms the number of atoms in the geometry +!> @param nbeads the number of beads in the string +!> @param nstep the number of the current step +!> @param freeze1 shall the structure of the 1st bead be frozen? +!> @param freezeN shall the structure of the last bead be frozen? +!> @param projection1 shall the gradient be projected on the +!> perpendicular of the path? +!> @param coords the atomic coordinates of all beads +!> @param energy the total energies for all beads +!> @param dVdx the atomic gradients of all beads +!> + subroutine zts_runall_parallel( + > rtdb,geom,natoms,nbeads,nstep, + > freeze1,freezeN,projection1, + > coords,energy,dVdx) + implicit none + integer rtdb,geom + integer natoms,nbeads,nstep + logical freeze1,freezeN,projection1,tmpVar + real*8 coords(3,natoms,nbeads) + real*8 energy(nbeads) + real*8 dVdx(3,natoms,nbeads) + +#include "global.fh" +#include "mafdecls.fh" +#include "rtdb.fh" +#include "errquit.fh" +#include "geom.fh" +#include "util.fh" +#include "inp.fh" +#include "stdio.fh" +#include "bgj_common.fh" + +* **** local variables **** + logical skip1,skip2,status,oprint,ignore + integer i,j,k + integer permlen,movecslen + character*255 movecs_name,perm_name + real*8 g1(3),g2(3),g3(3),tmp + integer nprocs_per_bead + integer nprocs_remainder + integer nprocs_for_bead(nbeads) + character*255 global_rtdb_fname + integer glbl_len + character*255 bead_rtdb_fname + character*255 file_prefix + character*255 bead_out_fname + integer bead_len, prefix_len + character*255 movecs_out + character*255 bead_movecs_out + integer bead_movecs_len + integer global_pgroup, global_iproc, global_nproc + integer bead_pgroup, bead_iproc, bead_nproc + integer ibead_lo, ibead_hi, mybead, imiddle_bead + integer nactive_beads + integer ilow, ihigh, ii + integer np, ip, iplo, iphi, iproc, nproc + integer nmygrpproc + character*132 line + integer ifile, ierr + real*8 tmp_energy + real*8, allocatable :: tmp_dVdx(:,:) + integer, allocatable :: iproc_to_bead(:) + integer, allocatable :: mygrpprocs(:) + +* **** external functions **** + logical task_gradient + external task_gradient + character*7 bead_index_name + external bead_index_name +#ifndef GANXTVAL + logical, external :: util_statldb +#endif + + oprint = (ga_nodeid().eq.0) + nproc = ga_nnodes() + iproc = ga_nodeid() + allocate(iproc_to_bead(0:nproc-1)) + allocate(mygrpprocs(0:nproc-1)) + allocate(tmp_dVdx(1:3,1:natoms)) + if (nstep.eq.0) then +#ifndef GANXTVAL + !*** Turn dynamics load balancing off, never turn back on! + if (util_statldb(.true.,rtdb)) then + if (iproc.eq.0) + & write(luout,*)' Switched to static load balancing' + endif +#endif + !*** Do not use disk for DFT scratch files, never turn back on! + if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + & call errquit('zts_runall_parallel: rtdb_put nodisk failed', + & 1,RTDB_ERR) + if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) + & call errquit('zts_runall_parallel: rtdb_put noio failed', + & 1,RTDB_ERR) + if(.not.rtdb_put(rtdb,'dft:xcreplicated',mt_log,1,.false.)) + & call errquit('zts_runall_parallel: rtdb_put xcreplicated ' + & //'fail',1,RTDB_ERR) + !*** Switch to direct to avoid IO for integrals + call fock_force_direct(rtdb) + if (.not. rtdb_put(rtdb, 'int2e:filesize', MT_INT, 1, -1)) + & call errquit("zts_runall_parallel: rtdb put " + & //"int2e:filesize failed",0,RTDB_ERR) + if (.not. rtdb_put(rtdb, 'int2e:memsize', MT_INT, 1, -1)) + & call errquit("zts_runall_parallel: rtdb put int2e:memsize " + & //"failed",0,RTDB_ERR) + endif + + !*** Calculate the energy and forces for each bead *** + call dcopy(3*natoms*nbeads,0.0d0,0,dVdx,1) + !*** Skip the gradient for frozen stuff, unless first step - need E *** + !*** Node 0 needs to keep first and last energy for global sum *** + skip1 = freeze1.and.(nstep.gt.0) + skip2 = freezeN.and.(nstep.gt.0) + ibead_lo = 1 + ibead_hi = nbeads + if (iproc.eq.0) then + if (skip1) then + ibead_lo = 2 + endif + if (skip2) then + ibead_hi = nbeads-1 + endif + endif + do i=ibead_lo, ibead_hi + energy(i) = 0.0d0 + enddo + nactive_beads=nbeads + if (skip1) nactive_beads=nactive_beads-1 + if (skip2) nactive_beads=nactive_beads-1 + nprocs_per_bead=nproc/nactive_beads + nprocs_remainder=mod(nproc,nactive_beads) + !*** All processors need to agree on who works on what + ibead_lo = 1 + ibead_hi = nbeads + if (skip1) then + ibead_lo = 2 + endif + if (skip2) then + ibead_hi = nbeads-1 + endif + nprocs_for_bead=0 + do i = ibead_lo, ibead_hi + nprocs_for_bead(i) = nprocs_per_bead + enddo + if (nprocs_remainder.gt.0) then + !*** transition state SCF typically converges slower + !*** add remainder procs to the middle of the string + imiddle_bead = nbeads/2 + if (mod(nbeads,2).ne.0) imiddle_bead = imiddle_bead + 1 + ilow = imiddle_bead - nprocs_remainder/2 + ihigh = imiddle_bead + nprocs_remainder/2 + if (mod(nprocs_remainder,2).eq.0) ilow = ilow + 1 + do i = ilow, ihigh + nprocs_for_bead(i) = nprocs_for_bead(i) + 1 + enddo + endif + !*** Check we did this right + np = 0 + do i=1,nbeads + np = np + nprocs_for_bead(i) + enddo + if (np.ne.nproc) then + call errquit('zts_runall_parallel: nprocs_for_bead '// + & 'miscalculated',np,UERR) + endif + !*** Build table for global proc-id to bead to work on + ip = 0 + do i=1,nbeads + iplo = ip + iphi = ip + nprocs_for_bead(i)-1 + do ii = iplo, iphi + iproc_to_bead(ii) = i + enddo + ip = ip + nprocs_for_bead(i) + enddo + mybead = iproc_to_bead(iproc) + nmygrpproc = 0 + do ip = 0, nproc-1 + if (mybead.eq.iproc_to_bead(ip)) then + mygrpprocs(nmygrpproc) = ip + nmygrpproc = nmygrpproc + 1 + endif + enddo + !*** Switching to the bead local group + global_pgroup = ga_pgroup_get_default() + global_iproc = iproc + global_nproc = nproc + bead_pgroup = ga_pgroup_create(mygrpprocs,nmygrpproc) + bead_iproc = ga_pgroup_nodeid(bead_pgroup) + bead_nproc = ga_pgroup_nnodes(bead_pgroup) + !*** Each bead will need to have its own RTDB with its own + !*** geometry and movecs file + !flush(rtdb) + if (.not. rtdb_getfname(rtdb,global_rtdb_fname)) + & call errquit('zts_runall_parallel: rtdb_getfname failed', + & 0,RTDB_ERR) + if (.not.rtdb_close(rtdb,'keep')) then + call errquit("zts_runall_parallel: closing global "// + & "rtdb failed",0,RTDB_ERR) + endif + if (nstep.eq.0) then + !*** We need to replicate the RTDB for every bead + do i = 1, nbeads + glbl_len = inp_strlen(global_rtdb_fname) + bead_rtdb_fname = global_rtdb_fname(1:(glbl_len-3)) + bead_rtdb_fname = bead_rtdb_fname(1:(glbl_len-3))// + & bead_index_name(i)//'.db' + bead_len = inp_strlen(bead_rtdb_fname) + if (global_iproc.eq.0) then + inquire(file=global_rtdb_fname,exist=status) + if (status) then + call util_file_copy(global_rtdb_fname(1:glbl_len), + & bead_rtdb_fname(1:bead_len)) + endif + endif + enddo + endif + call ga_sync() + !*** Switch process group + call ga_pgroup_set_default(bead_pgroup) + bead_iproc = ga_nodeid() + bead_nproc = ga_nnodes() + !*** Redirect standard output to additional files + if (global_iproc.ne.0) then + if (bead_iproc.eq.0) then + glbl_len = inp_strlen(global_rtdb_fname) + bead_out_fname = global_rtdb_fname(1:(glbl_len-3)) + bead_out_fname = bead_out_fname(1:(glbl_len-3))// + & bead_index_name(mybead)//'.out' +#ifdef USE_SUBGROUPS + LuOut = 6 +#endif + open(UNIT=LuOut,FILE=bead_out_fname) + endif + endif + glbl_len = inp_strlen(global_rtdb_fname) + file_prefix = global_rtdb_fname(1:(glbl_len-3))// + & bead_index_name(mybead) + prefix_len = inp_strlen(file_prefix) + bead_rtdb_fname = file_prefix(1:prefix_len)//'.db' + bead_len = inp_strlen(bead_rtdb_fname) + if (.not.rtdb_open(bead_rtdb_fname(1:bead_len), 'old', rtdb)) + & call errquit('zts_runall_parallel: opening bead rtdb '// + & 'file failed',0,RTDB_ERR) + bgj_rtdb = rtdb + call util_file_prefix_set(file_prefix) + if (.not.rtdb_put(rtdb,"scf:converged",mt_log,1,.false.)) + > call errquit('zts_runall_parallel: scf:converged put',0,0) + if (.not.rtdb_put(rtdb,"dft:converged",mt_log,1,.false.)) + > call errquit('zts_runall_parallel: dft:converged put',0,0) + + if (nstep.eq.0) then + !*** We to update the file prefix on the bead RTDB file + call util_file_info_rtdb(rtdb) + !*** We need to reset the output movecs file + if (rtdb_cget(rtdb,'scf:output vectors',1,movecs_out)) then + bead_movecs_len = inp_strlen(movecs_out)-7 + bead_movecs_out = movecs_out(1:bead_movecs_len)// + > bead_index_name(mybead)//'.movecs' + else + bead_movecs_out = bead_rtdb_fname(1:bead_len-3)// + > '.movecs' + endif + if (.not.rtdb_cput(rtdb,'scf:output vectors',1, + > bead_movecs_out)) then + call errquit('zts_runall_parallel: scf:output vectors put', + & 0,0) + endif + if (rtdb_cget(rtdb,'dft:output vectors',1,movecs_out)) then + bead_movecs_len = inp_strlen(movecs_out)-7 + bead_movecs_out = movecs_out(1:bead_movecs_len)// + > bead_index_name(mybead)//'.movecs' + else + bead_movecs_out = bead_rtdb_fname(1:bead_len-3)// + > '.movecs' + endif + if (.not.rtdb_cput(rtdb,'dft:output vectors',1, + & bead_movecs_out)) then + call errquit('zts_runall_parallel: dft:output vectors put', + & 0,0) + endif + !*** We want only one bead to print the basis set information + !*** and suppress that output for all other beads + if (mybead.ne.1) then + if(.not.rtdb_put(rtdb,"basisprint:ao basis",mt_log,1,.false.)) + & call errquit("zts_runall_parallel: 'basisprint:ao basis'" + & //" put",0,RTDB_ERR) + if(.not.rtdb_put(rtdb,"basisprint:cd basis",mt_log,1,.false.)) + & call errquit("zts_runall_parallel: 'basisprint:cd basis'" + & //" put",0,RTDB_ERR) + if(.not.rtdb_put(rtdb,"basisprint:xc basis",mt_log,1,.false.)) + & call errquit("zts_runall_parallel: 'basisprint:xc basis'" + & //" put",0,RTDB_ERR) + if(.not.rtdb_put(rtdb,"basisprint:ecp basis",mt_log,1, + & .false.)) + & call errquit("zts_runall_parallel: 'basisprint:ecp basis'" + & //" put",0,RTDB_ERR) + if(.not.rtdb_put(rtdb,"basisprint:ri-mp2 basis",mt_log,1, + & .false.)) + & call errquit("zts_runall_parallel: " + & //"'basisprint:ri-mp2 basis'" + & //" put",0,RTDB_ERR) + endif + else if (nstep.eq.1) then + !*** We need to reset the input movecs file + if (rtdb_cget(rtdb,'scf:output vectors',1,movecs_out)) then + if (.not.rtdb_cput(rtdb,'scf:input vectors',1, + > movecs_out)) then + call errquit('zts_runall_parallel: scf:input vectors put', + & 0,0) + endif + endif + if (rtdb_cget(rtdb,'dft:output vectors',1,movecs_out)) then + if (.not.rtdb_cput(rtdb,'dft:input vectors',1, + > movecs_out)) then + call errquit('zts_runall_parallel: dft:input vectors put', + & 0,0) + endif + endif + !*** Suppress the basis set output now also for the first bead + !*** (we have already printed this information in step 0). + if (mybead.eq.1) then + if(.not.rtdb_put(rtdb,"basisprint:ao basis",mt_log,1,.false.)) + & call errquit("zts_runall_parallel: 'basisprint:ao basis'" + & //" put",0,RTDB_ERR) + if(.not.rtdb_put(rtdb,"basisprint:cd basis",mt_log,1,.false.)) + & call errquit("zts_runall_parallel: 'basisprint:cd basis'" + & //" put",0,RTDB_ERR) + if(.not.rtdb_put(rtdb,"basisprint:xc basis",mt_log,1,.false.)) + & call errquit("zts_runall_parallel: 'basisprint:xc basis'" + & //" put",0,RTDB_ERR) + if(.not.rtdb_put(rtdb,"basisprint:ecp basis",mt_log,1, + & .false.)) + & call errquit("zts_runall_parallel: 'basisprint:ecp basis'" + & //" put",0,RTDB_ERR) + if(.not.rtdb_put(rtdb,"basisprint:ri-mp2 basis",mt_log,1, + & .false.)) + & call errquit("zts_runall_parallel: " + & //"'basisprint:ri-mp2 basis'" + & //" put",0,RTDB_ERR) + endif + endif + !*** Update the geometry + if ( .not. geom_cart_coords_set( geom, coords(1,1,mybead) ) ) + > call errquit('zts_runall_parallel: set geometry',0,GEOM_ERR) + call sym_geom_project(geom, 1.0d-6) + if (.not. geom_rtdb_store(rtdb, geom, 'geometry')) + > call errquit('zts_runall_parallel: store geometry',0,GEOM_ERR) + !*** Run the SCF gradient calculation + if (.not.rtdb_get(rtdb,"task:ignore",mt_log,1,ignore)) + > ignore = .false. + if(.not.rtdb_put(rtdb,"scf:converged",mt_log,1,.false.)) + > call errquit('zts_runall_parallel: scf:converged put',0,0) + if(.not.rtdb_put(rtdb,"dft:converged",mt_log,1,.false.)) + > call errquit('zts_runall_parallel: dft:converged put',0,0) + + if (bead_iproc.eq.0) write(LuOut,*)"string: running bead ",mybead + call ga_sync() + tmpVar = task_gradient(rtdb) + if (.not.(tmpVar.or.ignore)) + & call errquit("zts_runall_parallel: gradient failed",0,UERR) + + if (bead_iproc.eq.0) then + if (.not. rtdb_get(rtdb,'task:energy',mt_dbl,1,energy(mybead))) + & call errquit('zts_runall_parallel: failed getting energy',0, + & RTDB_ERR) + write(LuOut,'(A,I3,A,F18.6)') + & " string: finished bead ",mybead," energy=",energy(mybead) + if (.not. rtdb_get(rtdb, 'task:gradient', mt_dbl, 3*natoms, + & dVdx(1,1,mybead))) call errquit( + & 'zts_runall_parallel: failed getting gradient',0,RTDB_ERR) + else + if (.not. rtdb_get(rtdb,'task:energy',mt_dbl,1,tmp_energy)) + & call errquit('zts_runall_parallel: failed getting energy',0, + & RTDB_ERR) + if (.not. rtdb_get(rtdb, 'task:gradient', mt_dbl, 3*natoms, + & tmp_dVdx)) call errquit( + & 'zts_runall_parallel: failed getting gradient',0,RTDB_ERR) + endif + + !*** Need to go from processor group to global + if (.not.rtdb_close(rtdb,'keep')) + & call errquit('zts_runall_parallel close failed for pgroup', + & 0,RTDB_ERR) + if (global_iproc.ne.0) then + if (bead_iproc.eq.0) then + close(UNIT=LuOut) +#ifdef USE_SUBGROUPS + LuOut = 6 +#endif + endif + endif + call ga_sync() + call ga_pgroup_set_default(global_pgroup) + if (.not.ga_pgroup_destroy(bead_pgroup)) + & call errquit('zts_runall_parallel: destroying bead pgroup '// + & 'failed',0,GA_ERR) + if (.not.rtdb_open(global_rtdb_fname(1:glbl_len), 'old', rtdb)) + & call errquit('zts_runall_parallel: opening global rtdb file '// + & 'failed',0,RTDB_ERR) + bgj_rtdb = rtdb + !*** Go back to the global file prefix + if(.not. rtdb_cget(rtdb,'file_prefix',1,file_prefix)) + & call errquit('zts_runall_parallel: rtdb get file_prefix ' + & //'failed',0,0) + call util_file_prefix_set(file_prefix) + !*** Echo stdout from other processor groups to the global stdout + if (ga_nodeid().eq.0) then + if (.not.util_get_io_unit(ifile)) then + call errquit('zts_runall_parallel: out of free file units', + & 0,UERR) + endif + do ii = ibead_lo+1, ibead_hi + glbl_len = inp_strlen(global_rtdb_fname) + bead_out_fname = global_rtdb_fname(1:(glbl_len-3)) + bead_out_fname = bead_out_fname(1:(glbl_len-3))// + & bead_index_name(ii)//'.out' + open(UNIT=ifile,FILE=bead_out_fname) + do while(.true.) + line="" + read(ifile,'(a132)',ERR=1000,IOSTAT=ierr)line + write(luout,'(a)')line(1:inp_strlen(line)) + enddo + 1000 close(UNIT=ifile) + enddo + endif + + call ga_dgop(202312,energy,nbeads,'+') + call ga_dgop(202313,dVdx,3*natoms*nbeads,'+') + + if (freeze1) then + do j = 1, natoms + do k = 1, 3 + dVdx(k,j,1) = 0.0d0 + end do + end do + end if + + if (freezeN) then + do j = 1, natoms + do k = 1, 3 + dVdx(k,j,nbeads) = 0.0d0 + end do + end do + end if + + !**** Projection of gradient onto perpedicular to path? **** + if (projection1) then + do i = 2,nbeads - 1 + do j = 1,natoms + do k = 1, 3 + g1(k) = coords(k,j,i) - coords(k,j,i+1) + g2(k) = coords(k,j,i) - coords(k,j,i-1) + enddo + call cross_product(g1,g2,g3) ! Vector perpendicular to plane + tmp = 0.0d0 + do k = 1, 3 + tmp = tmp + g3(k)**2 + enddo + if (tmp.gt.1.0d-16) then + tmp = 1.0d0/dsqrt(tmp) + do k = 1, 3 + g3(k) = g3(k)*tmp ! Normalize + end do + ! Projection + call cross_product(dVdx(1,j,i),g3,g2) + call cross_product(g3,g2,dVdx(1,j,i)) + endif + enddo + enddo + endif + deallocate(tmp_dVdx) + deallocate(iproc_to_bead) + deallocate(mygrpprocs) + + return + end