From 04ab47402e4001cfae69b96ffd1ba3a0b45d09cf Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Tue, 7 Oct 2014 21:24:59 +0000 Subject: [PATCH] HvD: Finally fixed the bug that caused the geometry optimizer to fail in case of symmetry and constrained geometric parameters. The problem was that if a symmetric starting structure was provided but parameters (bond lengths, bond angles, or torsion angles) were declared constant so that a geometry optimization would lower the point group the code failed. In those cases the code would enforce the point group symmetry of the input structure and ignore the constraints rather than adjust the point group symmetry to be compatible with the constraints. The changes implemented make the symmetry code aware of any constraints imposed on the geometry. This is done by generating a numeric label for each atom that is different for each type of and number of constraints that an atom appears in. For two atoms to be symmetry equivalent we insist that they must: - be at positions that are related by the symmetry operators - have the same tag - have the same numeric constraint label. The 4 calculations in the test case should all behave in the same way and give the same result. --- QA/tests/h2o_opt/README | 37 +- QA/tests/h2o_opt/h2o_opt.nw | 45 +- QA/tests/h2o_opt/h2o_opt.out | 21897 ++++++++++++++++++--------------- src/geom/geom.F | 90 +- src/geom/geom.fh | 3 + src/geom/geomP.fh | 7 +- src/geom/geom_getsym.F | 10 +- src/geom/geom_input.F | 198 +- 8 files changed, 12458 insertions(+), 9829 deletions(-) diff --git a/QA/tests/h2o_opt/README b/QA/tests/h2o_opt/README index 56524975dd..13ec524c24 100644 --- a/QA/tests/h2o_opt/README +++ b/QA/tests/h2o_opt/README @@ -1,25 +1,30 @@ Constraint optimization ======================= -This input runs 3 calculations on the water molecule. In all 3 calculations +This input runs 4 calculations on the water molecule. In all 4 calculations one OH bond length is constraint, the other one is optimized as well as the bond angle. However the geometries are specified slightly differently: -h2o_c1: The symmetry option is used to turn all symmetry off. - The resulting calculation works as it should. +h2o_c1: The symmetry option is used to turn all symmetry off. + The resulting calculation works as it should. -h2o_c2v: The input geometry is symmetric but the constraint is asymmetric - and autosym is not turned off. - The resulting calculation optimizes everything even the constraint - bondlength. THIS IS WRONG!!! +h2o_c2v: The input geometry is symmetric but the constraint is asymmetric + and autosym is not turned off. + The code now correctly finds Cs symmetry and completes the + optimization is performed correctly. -h2o_cs: The input geometry is asymmetric otherwise everything is the same - as with the h2o_c2v geometry. - The resulting calculation correctly sees the two bondlengths as - different and applies the constraints in the correct way. +h2o_cs: The input geometry is asymmetric otherwise everything is the same + as with the h2o_c2v geometry. + The resulting calculation correctly sees the two bondlengths as + different and applies the constraints in the correct way. -If correct then all three calculations should arrive at the same answer. -At the moment they do not. The baseline in this directory has been manually -constructed by copying the geometry optimization output for the h2o_c1 -geometry to replace the incorrect results for the h2o_c2v geometry. At the -moment this is the best guess for what the correct output should look like. +h2o_cart: The input geometry is specified using Cartesian coordinates and + the constraints are imposed using the geometry adjust; zcoord; + mechanism. + The code detects Cs symmetry correctly also in this case and + completes the geometry optimization correctly. + +If correct then all four calculations should arrive at the same answer, +following the same optimization path. Making the auto-symmetry code aware +of any constraints on the geometry fixed the optimization problems we had +before. diff --git a/QA/tests/h2o_opt/h2o_opt.nw b/QA/tests/h2o_opt/h2o_opt.nw index 6512b33adb..9fcd68cedc 100644 --- a/QA/tests/h2o_opt/h2o_opt.nw +++ b/QA/tests/h2o_opt/h2o_opt.nw @@ -1,13 +1,6 @@ echo start h2o_opt_dat -# NOTE -# ==== -# -# This test case currently fails, but it should actually complete -# successfully or stop with a helpful error message. See the README -# file for more details. - geometry h2o_c1 units angstroms symmetry c1 zmatrix @@ -38,25 +31,57 @@ end geometry h2o_cs units angstroms zmatrix O - H 1 OH1 - H 1 OH2 2 HOH + H 1 OH1 + H1 1 OH2 2 HOH variables HOH 108.0 - OH1 1.1 + OH1 1.2 constants OH2 1.2 end end +geometry h2o_cart units angstrom + O 0.00000000 0.00000000 -0.14106846 + H -0.97082039 0.00000000 0.56427384 + H 0.97082039 0.00000000 0.56427384 +end + +geometry h2o_cart adjust + zcoord + bond 1 3 1.2 r constant + end +end + + basis * library 6-31G* end +driver + clear +end + set geometry h2o_c1 task scf optimize +driver + clear +end + set geometry h2o_c2v task scf optimize +driver + clear +end + set geometry h2o_cs task scf optimize + +driver + clear +end + +set geometry h2o_cart +task scf optimize diff --git a/QA/tests/h2o_opt/h2o_opt.out b/QA/tests/h2o_opt/h2o_opt.out index eb43116a3f..9c1d2f6b5d 100644 --- a/QA/tests/h2o_opt/h2o_opt.out +++ b/QA/tests/h2o_opt/h2o_opt.out @@ -1,19 +1,12 @@ -All connections between all procs tested: SUCCESS argument 1 = h2o_opt.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== echo start h2o_opt_dat -# NOTE -# ==== -# -# This test case currently fails, but it should actually complete -# successfully or stop with a helpful error message. See the README -# file for more details. - geometry h2o_c1 units angstroms symmetry c1 zmatrix @@ -44,53 +37,85 @@ end geometry h2o_cs units angstroms zmatrix O - H 1 OH1 - H 1 OH2 2 HOH + H 1 OH1 + H1 1 OH2 2 HOH variables HOH 108.0 - OH1 1.1 + OH1 1.2 constants OH2 1.2 end end +geometry h2o_cart units angstrom + O 0.00000000 0.00000000 -0.14106846 + H -0.97082039 0.00000000 0.56427384 + H 0.97082039 0.00000000 0.56427384 +end + +geometry h2o_cart adjust + zcoord + bond 1 3 1.2 r constant + end +end + + basis * library 6-31G* end +driver + clear +end + set geometry h2o_c1 task scf optimize +driver + clear +end + set geometry h2o_c2v task scf optimize +driver + clear +end + set geometry h2o_cs task scf optimize + +driver + clear +end + +set geometry h2o_cart +task scf optimize ================================================================================ - - - Northwest Computational Chemistry Package (NWChem) 6.3 + + + Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 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 -------------- @@ -107,19 +132,19 @@ task scf optimize --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem - date = Tue Sep 24 14:10:17 2013 + program = ../../../bin/LINUX64/nwchem + date = Tue Oct 7 13:54:51 2014 - compiled = Tue_Sep_24_14:06:36_2013 - source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + compiled = Tue_Oct_07_13:52:20_2014 + source = /home/d3y133/nwchem-dev/nwchem-newest nwchem branch = Development - nwchem revision = 24582 - ga revision = 10418 + nwchem revision = 26300 + ga revision = 10506 input = h2o_opt.nw prefix = h2o_opt_dat. - data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.db + data base = ./h2o_opt_dat.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -127,53 +152,53 @@ task scf optimize Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir - - - - + + 0 permanent = . + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "h2o_c1" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "h2o_c1" -> "" ----------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.11412678 0.00000000 -0.08291796 2 H 1.0000 -0.11412678 0.00000000 1.11708204 3 H 1.0000 1.02714104 0.00000000 -0.45373835 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -182,7 +207,7 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (user) @@ -191,14 +216,14 @@ task scf optimize Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch OH1 2 1 1.20000 2*Stretch OH2 3 1 1.20000 3 Bend HOH 3 1 2 108.00000 - - + + XYZ format geometry ------------------- 3 @@ -206,31 +231,31 @@ task scf optimize O -0.11412678 0.00000000 -0.08291796 H -0.11412678 0.00000000 1.11708204 H 1.02714104 0.00000000 -0.45373835 - + Scaling coordinates for geometry "h2o_c2v" by 1.889725989 (inverse scale = 0.529177249) - C2V symmetry detected - - + CS symmetry detected + + Geometry "h2o_c2v" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.14106846 - 2 H 1.0000 -0.97082039 0.00000000 0.56427384 - 3 H 1.0000 0.97082039 0.00000000 0.56427384 - + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -239,19 +264,19 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + Symmetry unique atoms - - 1 2 - + + 1 2 3 + Z-matrix (user) @@ -260,67 +285,68 @@ task scf optimize Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch OH1 2 1 1.20000 2*Stretch OH2 3 1 1.20000 3 Bend HOH 3 1 2 108.00000 - - + + XYZ format geometry ------------------- 3 h2o_c2v - O 0.00000000 0.00000000 -0.14106846 - H -0.97082039 0.00000000 0.56427384 - H 0.97082039 0.00000000 0.56427384 - + O -0.14106846 -0.00000000 0.00000000 + H 0.56427384 -0.97082039 0.00000000 + H 0.56427384 0.97082039 0.00000000 + Scaling coordinates for geometry "h2o_cs" by 1.889725989 (inverse scale = 0.529177249) CS symmetry detected - - + + Geometry "h2o_cs" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.13347837 -0.02292327 0.00000000 - 2 H 1.0000 0.60712127 -0.83625726 0.00000000 - 3 H 1.0000 0.46070568 1.01964343 0.00000000 - + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H1 1.0000 0.56427384 0.97082039 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + H1 1.007825 + - - Effective nuclear repulsion energy (a.u.) 7.6606592457 + Effective nuclear repulsion energy (a.u.) 7.3282379250 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + Z-matrix (user) @@ -329,25 +355,159 @@ task scf optimize Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch OH1 2 1 1.10000 + 1 Stretch OH1 2 1 1.20000 2*Stretch OH2 3 1 1.20000 3 Bend HOH 3 1 2 108.00000 - - + + XYZ format geometry ------------------- 3 h2o_cs - O -0.13347837 -0.02292327 0.00000000 - H 0.60712127 -0.83625726 0.00000000 - H 0.46070568 1.01964343 0.00000000 + O -0.14106846 -0.00000000 0.00000000 + H 0.56427384 -0.97082039 0.00000000 + H1 0.56427384 0.97082039 0.00000000 + - library name resolved from: environment - library file name is: - + Scaling coordinates for geometry "h2o_cart" by 1.889725989 + (inverse scale = 0.529177249) + + CS symmetry detected + + ------ + auto-z + ------ + + + Geometry "h2o_cart" -> " " + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379508 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.20000 + 2 Stretch 1 3 1.20000 + 3 Bend 2 1 3 108.00000 + + + XYZ format geometry + ------------------- + 3 + h2o_cart + O -0.14106846 0.00000000 0.00000000 + H 0.56427384 -0.97082039 0.00000000 + H 0.56427384 0.97082039 0.00000000 + + + Adjusting existing geometry named h2o_cart + + User specification of redundant internal variables + -------------------------------------------------- + + i j k l value name frz + --- --- --- --- ------------ -------- --- + 1 3 1.200000 r T + + + ------ + auto-z + ------ + + + Geometry "h2o_cart" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379379 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000110 -0.0000000197 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1*Stretch r 1 3 1.20000 + 2 Stretch 1 2 1.20000 + 3 Bend 2 1 3 108.00000 + + + XYZ format geometry + ------------------- + 3 + h2o_cart + O -0.14106846 -0.00000000 0.00000000 + H 0.56427384 -0.97082039 0.00000000 + H 0.56427384 0.97082039 0.00000000 + Summary of "ao basis" -> "" (cartesian) @@ -357,12 +517,15 @@ task scf optimize * 6-31G* on all atoms - - + + Deleted DRIVER restart files + + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -386,41 +549,41 @@ task scf optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 OH1 2 OH2 3 HOH - + Variables with the same non-blank name are constrained to be equal - + Number of frozen variables = 1 Frozen variables = 2 - + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.11412678 0.00000000 -0.08291796 2 H 1.0000 -0.11412678 0.00000000 1.11708204 3 H 1.0000 1.02714104 0.00000000 -0.45373835 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -429,7 +592,7 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) @@ -442,21 +605,21 @@ task scf optimize 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 - + H (Hydrogen) ------------ Exponent Coefficients @@ -464,9 +627,9 @@ task scf optimize 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 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -479,8 +642,8 @@ task scf optimize NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -490,7 +653,7 @@ task scf optimize charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -504,14 +667,14 @@ task scf optimize - Forming initial guess at 1.1s - + Forming initial guess at 0.0s + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -520,9 +683,9 @@ task scf optimize 2-e energy = 35.736228 HOMO = -0.415525 LUMO = 0.027881 + - - Starting SCF solution at 1.1s + Starting SCF solution at 0.1s @@ -538,33 +701,30 @@ task scf optimize #quartets = 1.540D+03 #integrals = 7.659D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8791657861 8.72D-01 3.99D-01 0.1 - 2 -75.9233873320 2.34D-01 1.39D-01 0.1 - 3 -75.9275276310 5.80D-02 3.20D-02 0.1 - 4 -75.9278874215 1.89D-03 7.72D-04 0.1 - 5 -75.9278877754 9.78D-06 5.17D-06 0.1 + 1 -75.8791657860 8.72D-01 3.99D-01 0.1 + 2 -75.9233873319 2.34D-01 1.39D-01 0.1 + 3 -75.9275276309 5.80D-02 3.20D-02 0.1 + 4 -75.9278874214 1.89D-03 7.72D-04 0.1 + 5 -75.9278877752 9.78D-06 5.17D-06 0.1 Final RHF results ------------------ - Total SCF energy = -75.927887775351 - One-electron energy = -119.592295077548 - Two-electron energy = 36.336169377239 + Total SCF energy = -75.927887775233 + One-electron energy = -119.592295077535 + Two-electron energy = 36.336169377343 Nuclear repulsion energy = 7.328237924958 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -586,59 +746,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4022 14 2.0765 15 2.0800 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.250098D+00 - MO Center= -2.8D-02, -6.3D-17, -2.0D-02, r^2= 5.3D-01 + MO Center= -2.8D-02, -6.5D-17, -2.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.511378 1 O s 2 0.490735 1 O s 1 -0.217990 1 O s - + Vector 3 Occ=2.000000D+00 E=-5.988835D-01 - MO Center= 1.0D-01, -1.6D-18, 7.5D-02, r^2= 1.0D+00 + MO Center= 1.0D-01, 3.0D-18, 7.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.380802 1 O pz 3 -0.276669 1 O px 9 0.271273 1 O pz 16 0.206756 2 H s 18 -0.206756 3 H s 7 -0.197091 1 O px 17 0.171529 2 H s 19 -0.171529 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.215889D-01 - MO Center= -4.9D-02, -4.5D-17, -3.6D-02, r^2= 9.0D-01 + MO Center= -4.9D-02, -4.2D-17, -3.6D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428880 1 O px 7 0.327844 1 O px 5 0.311599 1 O pz 6 -0.258525 1 O s 9 0.238192 1 O pz - + Vector 5 Occ=2.000000D+00 E=-4.882251D-01 - MO Center= -1.0D-01, 3.1D-16, -7.5D-02, r^2= 5.9D-01 + MO Center= -1.0D-01, 2.8D-16, -7.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649346 1 O py 8 0.501328 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.452810D-01 - MO Center= 4.6D-01, 5.9D-18, 3.3D-01, r^2= 2.5D+00 + MO Center= 4.6D-01, -1.4D-17, 3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.922166 1 O s 17 -0.822330 2 H s 19 -0.822330 3 H s 7 0.403664 1 O px 9 0.293279 1 O pz 3 0.242904 1 O px 5 0.176480 1 O pz - + Vector 7 Occ=0.000000D+00 E= 2.280099D-01 - MO Center= 4.3D-01, -4.7D-18, 3.1D-01, r^2= 2.6D+00 + MO Center= 4.3D-01, 1.1D-17, 3.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.973822 2 H s 19 -0.973822 3 H s 9 -0.583856 1 O pz 7 0.424196 1 O px 5 -0.317589 1 O pz 3 0.230742 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.418224D-01 - MO Center= 4.9D-01, -2.7D-17, 3.5D-01, r^2= 1.9D+00 + MO Center= 4.9D-01, -2.1D-17, 3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.818471 2 H s 18 0.818471 3 H s @@ -646,18 +806,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.770740 3 H s 2 -0.344766 1 O s 3 -0.248279 1 O px 13 -0.186019 1 O dyy 5 -0.180385 1 O pz - + Vector 9 Occ=0.000000D+00 E= 9.530190D-01 - MO Center= 3.6D-01, 2.8D-17, 2.6D-01, r^2= 2.2D+00 + MO Center= 3.6D-01, 2.1D-17, 2.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.886074 2 H s 19 0.886074 3 H s 16 0.835935 2 H s 18 -0.835935 3 H s 5 -0.216824 1 O pz 10 -0.161271 1 O dxx 15 0.161271 1 O dzz 3 0.157532 1 O px - + Vector 10 Occ=0.000000D+00 E= 1.132664D+00 - MO Center= -5.1D-01, -1.2D-15, -3.7D-01, r^2= 1.1D+00 + MO Center= -5.1D-01, -1.4D-15, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.112031 1 O s 2 -1.063369 1 O s @@ -665,24 +825,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.380188 1 O pz 10 -0.377738 1 O dxx 15 -0.375208 1 O dzz 13 -0.364923 1 O dyy 9 -0.333114 1 O pz 17 -0.259808 2 H s - + Vector 11 Occ=0.000000D+00 E= 1.167741D+00 - MO Center= -1.1D-01, 9.6D-16, -8.1D-02, r^2= 1.1D+00 + MO Center= -1.1D-01, 1.2D-15, -8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.041171 1 O py 4 0.956240 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.362147D+00 - MO Center= -2.2D-01, 6.4D-17, -1.6D-01, r^2= 1.2D+00 + MO Center= -2.2D-01, -9.7D-17, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.149523 1 O pz 7 -0.835178 1 O px 5 -0.788096 1 O pz 3 0.572586 1 O px 17 -0.428748 2 H s 19 0.428748 3 H s 16 -0.151422 2 H s 18 0.151422 3 H s - + Vector 13 Occ=0.000000D+00 E= 1.402186D+00 - MO Center= 3.1D-01, 1.2D-16, 2.2D-01, r^2= 1.1D+00 + MO Center= 3.1D-01, 1.8D-16, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.478930 1 O s 2 -1.111258 1 O s @@ -690,20 +850,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.558006 1 O px 15 -0.482553 1 O dzz 17 -0.430086 2 H s 19 -0.430086 3 H s 10 -0.413106 1 O dxx 5 -0.405415 1 O pz - + Vector 14 Occ=0.000000D+00 E= 2.076462D+00 - MO Center= -1.4D-01, -1.0D-16, -1.0D-01, r^2= 6.2D-01 + MO Center= -1.4D-01, -6.6D-17, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.488492 1 O dxz 10 0.468512 1 O dxx 13 -0.409762 1 O dyy - + Vector 15 Occ=0.000000D+00 E= 2.079961D+00 - MO Center= -1.1D-01, -1.6D-17, -8.3D-02, r^2= 6.1D-01 + MO Center= -1.1D-01, 2.0D-16, -8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.401259 1 O dyz 11 -1.018074 1 O dxy - + center of mass -------------- @@ -711,10 +871,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 5.538998551481 0.000000000000 1.713699319383 - 0.000000000000 9.964367778361 0.000000000000 - 1.713699319383 0.000000000000 4.425369226880 - + 5.538998551460 0.000000000000 1.713699319360 + 0.000000000000 9.964367778357 0.000000000000 + 1.713699319360 0.000000000000 4.425369226898 + Mulliken analysis of the total density -------------------------------------- @@ -723,32 +883,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 2 H 1 0.61 0.37 0.25 3 H 1 0.61 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.722181 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.524696 0.000000 0.000000 - + 2 2 0 0 -3.856568 0.000000 4.186155 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.954118 0.000000 -1.849229 2 0 2 0 -5.718027 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.236545 0.000000 5.387857 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -760,19 +920,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 O -0.215668 0.000000 -0.156692 -0.109623 0.000000 -0.079646 2 H -0.215668 0.000000 2.110979 -0.011706 0.000000 0.131376 - 3 H 1.941015 0.000000 -0.857441 0.121329 0.000000 -0.051731 - + 3 H 1.941015 0.000000 -0.857441 0.121329 -0.000000 -0.051731 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 1.4 +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 0.2 Internal coordinate gradient before constraints @@ -784,13 +944,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.20000 0.13138 2*Stretch OH2 3 1 1.20000 0.13138 3 Bend HOH 3 1 2 108.00000 0.01405 - + Internal coordinate gradient after constraints @@ -800,19 +960,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.20000 0.13138 - 2*Stretch OH2 3 1 1.20000 0.00000 + 2*Stretch OH2 3 1 1.20000 -0.00000 3 Bend HOH 3 1 2 108.00000 0.01405 - + Restricting large step in mode 1 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 Restricting large step in mode 3 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -821,8 +981,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -836,7 +996,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 1.4s + Forming initial guess at 0.2s Loading old vectors from job with title : @@ -844,7 +1004,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 1.4s + Starting SCF solution at 0.2s @@ -860,32 +1020,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9563150807 2.79D-01 1.06D-01 0.2 - 2 -75.9617716864 9.96D-02 5.08D-02 0.2 - 3 -75.9625365000 6.82D-03 2.66D-03 0.2 - 4 -75.9625416835 2.77D-05 1.40D-05 0.2 + 1 -75.9563150803 2.79D-01 1.06D-01 0.2 + 2 -75.9617716862 9.96D-02 5.08D-02 0.2 + 3 -75.9625364998 6.82D-03 2.66D-03 0.2 + 4 -75.9625416833 2.77D-05 1.40D-05 0.2 Final RHF results ------------------ - Total SCF energy = -75.962541683493 - One-electron energy = -120.645755054186 - Two-electron energy = 36.779488773957 - Nuclear repulsion energy = 7.903724596735 + Total SCF energy = -75.962541683265 + One-electron energy = -120.645755053967 + Two-electron energy = 36.779488770060 + Nuclear repulsion energy = 7.903724600642 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -907,77 +1064,77 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4545 14 2.0427 15 2.0667 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.282468D+00 - MO Center= -6.3D-02, -7.0D-17, 6.8D-02, r^2= 5.2D-01 + MO Center= -6.3D-02, -4.4D-17, 6.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490473 1 O s 2 0.483812 1 O s 1 -0.214597 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.255617D-01 - MO Center= 2.5D-02, -4.6D-16, 9.5D-02, r^2= 9.0D-01 + MO Center= 2.5D-02, -6.6D-17, 9.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.475553 1 O pz 9 0.315383 1 O pz 16 0.246684 2 H s 17 0.163486 2 H s 18 -0.162871 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.474474D-01 - MO Center= -2.1D-02, 5.4D-16, -8.9D-02, r^2= 8.8D-01 + MO Center= -2.1D-02, 2.3D-17, -8.9D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484590 1 O px 7 0.367217 1 O px 6 -0.270062 1 O s 18 0.198693 3 H s 5 0.188588 1 O pz 19 0.187609 3 H s 2 -0.152031 1 O s - + Vector 5 Occ=2.000000D+00 E=-4.942733D-01 - MO Center= -1.5D-01, 2.1D-16, -3.3D-02, r^2= 5.9D-01 + MO Center= -1.5D-01, 3.4D-16, -3.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647031 1 O py 8 0.503689 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.631210D-01 - MO Center= 7.4D-01, 3.5D-17, 2.1D-02, r^2= 2.2D+00 + MO Center= 7.4D-01, -1.3D-17, 2.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.038692 3 H s 6 0.977095 1 O s 17 -0.626167 2 H s 7 0.528378 1 O px 3 0.302578 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.560377D-01 - MO Center= 1.9D-01, 6.7D-17, 7.9D-01, r^2= 2.3D+00 + MO Center= 1.9D-01, -2.5D-18, 7.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.414480 2 H s 19 -0.755100 3 H s 9 -0.678858 1 O pz 6 -0.474111 1 O s 5 -0.325553 1 O pz 7 0.262157 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.333521D-01 - MO Center= 7.7D-01, 1.2D-16, -2.8D-01, r^2= 1.5D+00 + MO Center= 7.7D-01, 3.0D-18, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.151533 3 H s 18 1.091719 3 H s 6 0.463055 1 O s 16 -0.414331 2 H s 17 0.408587 2 H s 3 -0.227861 1 O px 2 -0.188981 1 O s - + Vector 9 Occ=0.000000D+00 E= 1.039063D+00 - MO Center= 9.1D-02, 2.8D-17, 6.7D-01, r^2= 1.3D+00 + MO Center= 9.1D-02, 1.0D-16, 6.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.101203 2 H s 17 -0.889372 2 H s 6 0.870281 1 O s 2 -0.475738 1 O s - 18 0.367592 3 H s 19 -0.364359 3 H s + 18 0.367592 3 H s 19 -0.364360 3 H s 13 -0.237577 1 O dyy 3 -0.228367 1 O px 5 -0.201240 1 O pz 9 -0.195514 1 O pz - + Vector 10 Occ=0.000000D+00 E= 1.131016D+00 - MO Center= -5.6D-01, 1.0D-16, -3.4D-01, r^2= 1.1D+00 + MO Center= -5.6D-01, -3.9D-15, -3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.972767 1 O s 2 -0.985073 1 O s @@ -985,24 +1142,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.435003 1 O pz 15 -0.372763 1 O dzz 9 -0.356887 1 O pz 10 -0.350621 1 O dxx 13 -0.333305 1 O dyy 19 -0.202717 3 H s - + Vector 11 Occ=0.000000D+00 E= 1.165040D+00 - MO Center= -1.6D-01, -6.5D-16, -4.2D-02, r^2= 1.1D+00 + MO Center= -1.6D-01, 4.0D-15, -4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039901 1 O py 4 0.957804 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.346638D+00 - MO Center= -2.5D-01, -9.9D-17, -2.0D-03, r^2= 1.3D+00 + MO Center= -2.5D-01, 1.1D-17, -2.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.216203 1 O pz 5 -0.832196 1 O pz 7 -0.764849 1 O px 17 -0.737986 2 H s 3 0.550297 1 O px 19 0.473081 3 H s 6 0.379321 1 O s - + Vector 13 Occ=0.000000D+00 E= 1.454526D+00 - MO Center= 2.4D-01, 3.6D-16, 2.2D-01, r^2= 1.2D+00 + MO Center= 2.4D-01, -4.6D-16, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.738585 1 O s 2 -1.159917 1 O s @@ -1010,31 +1167,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.636732 2 H s 3 -0.543805 1 O px 15 -0.510592 1 O dzz 10 -0.459233 1 O dxx 18 -0.439555 3 H s 16 -0.383828 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.042679D+00 - MO Center= -1.9D-01, -3.4D-16, -6.8D-02, r^2= 6.2D-01 + MO Center= -1.9D-01, -1.1D-16, -6.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.552725 1 O dxz 10 0.449084 1 O dxx 13 -0.243060 1 O dyy 15 -0.165937 1 O dzz - + Vector 15 Occ=0.000000D+00 E= 2.066750D+00 - MO Center= -1.6D-01, 5.0D-16, -5.4D-02, r^2= 6.1D-01 + MO Center= -1.6D-01, 4.3D-16, -5.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.681657 1 O dyz 11 -0.413940 1 O dxy - + center of mass -------------- - x = -0.16549146 y = 0.00000000 z = -0.00863499 + x = -0.16549147 y = 0.00000000 z = -0.00863500 moments of inertia (a.u.) ------------------ - 4.117542681687 0.000000000000 1.072650976825 - 0.000000000000 8.654144266995 0.000000000000 - 1.072650976825 0.000000000000 4.536601585307 - + 4.117542627040 0.000000000000 1.072650861746 + 0.000000000000 8.654144252224 0.000000000000 + 1.072650861746 0.000000000000 4.536601625184 + Mulliken analysis of the total density -------------------------------------- @@ -1043,27 +1200,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 2 H 1 0.58 0.43 0.15 3 H 1 0.63 0.37 0.26 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.791681 0.000000 -0.593105 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.521787 0.000000 0.507895 - + 2 2 0 0 -3.876435 0.000000 4.280567 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.629292 0.000000 -1.237711 2 0 2 0 -5.609124 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.557513 0.000000 4.031190 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values Line search: step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill @@ -1072,38 +1229,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 1 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.20488994 0.00000000 0.02859560 - 2 H 1.0000 0.04205101 0.00000000 0.80431514 - 3 H 1.0000 0.96172640 0.00000000 -0.25248502 - + 1 O 8.0000 -0.20488995 0.00000000 0.02859558 + 2 H 1.0000 0.04205102 0.00000000 0.80431515 + 3 H 1.0000 0.96172640 0.00000000 -0.25248501 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.1058489148 + Effective nuclear repulsion energy (a.u.) 9.1058487157 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.2006224545 0.0000000000 1.4751105249 - + -1.2006225778 0.0000000000 1.4751102709 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -1112,8 +1269,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -1127,7 +1284,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 1.7s + Forming initial guess at 0.2s Loading old vectors from job with title : @@ -1135,7 +1292,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 1.7s + Starting SCF solution at 0.2s @@ -1151,32 +1308,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9105742007 5.68D-01 2.21D-01 0.3 - 2 -75.9307991286 1.90D-01 9.41D-02 0.3 - 3 -75.9334859544 1.18D-02 5.82D-03 0.3 - 4 -75.9335027629 6.84D-05 3.09D-05 0.3 + 1 -75.9105742202 5.68D-01 2.21D-01 0.2 + 2 -75.9307991425 1.90D-01 9.41D-02 0.2 + 3 -75.9334859675 1.18D-02 5.82D-03 0.2 + 4 -75.9335027760 6.84D-05 3.09D-05 0.2 Final RHF results ------------------ - Total SCF energy = -75.933502762912 - One-electron energy = -122.681593939510 - Two-electron energy = 37.642242261778 - Nuclear repulsion energy = 9.105848914820 + Total SCF energy = -75.933502776014 + One-electron energy = -122.681593603610 + Two-electron energy = 37.642242111913 + Nuclear repulsion energy = 9.105848715683 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -1198,56 +1352,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.5049 14 1.9957 15 2.0329 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.367210D+00 - MO Center= -7.3D-02, -1.0D-16, 2.2D-01, r^2= 4.7D-01 + MO Center= -7.3D-02, -7.4D-17, 2.2D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472250 1 O s 6 0.418977 1 O s 1 -0.208278 1 O s 16 0.192102 2 H s - + Vector 3 Occ=2.000000D+00 E=-6.753243D-01 - MO Center= -1.1D-01, -7.8D-16, 3.9D-03, r^2= 6.9D-01 + MO Center= -1.1D-01, -1.2D-16, 3.9D-03, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.538302 1 O pz 6 -0.307660 1 O s 9 0.306473 1 O pz 16 0.267366 2 H s - + Vector 4 Occ=2.000000D+00 E=-5.736443D-01 - MO Center= 3.0D-02, 8.3D-16, -3.0D-02, r^2= 9.2D-01 + MO Center= 3.0D-02, 7.1D-17, -3.0D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497391 1 O px 7 0.375148 1 O px 18 0.242129 3 H s 6 -0.224834 1 O s 19 0.222445 3 H s - + Vector 5 Occ=2.000000D+00 E=-5.069298D-01 - MO Center= -1.9D-01, 3.1D-16, 4.5D-02, r^2= 5.9D-01 + MO Center= -1.9D-01, 3.3D-16, 4.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646387 1 O py 8 0.503935 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.605251D-01 - MO Center= 8.2D-01, 7.8D-18, -3.0D-02, r^2= 1.9D+00 + MO Center= 8.2D-01, -5.3D-18, -3.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.095422 3 H s 6 -0.964047 1 O s 7 -0.573155 1 O px 17 0.489434 2 H s 3 -0.321154 1 O px - + Vector 7 Occ=0.000000D+00 E= 3.009384D-01 - MO Center= 2.1D-01, -5.6D-18, 1.0D+00, r^2= 2.1D+00 + MO Center= 2.1D-01, -1.3D-17, 1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.006072 2 H s 6 -1.080712 1 O s 19 -0.754048 3 H s 9 -0.719760 1 O pz 5 -0.267094 1 O pz - + Vector 8 Occ=0.000000D+00 E= 9.039649D-01 - MO Center= 7.5D-01, 8.2D-17, -2.5D-01, r^2= 1.4D+00 + MO Center= 7.5D-01, -2.1D-17, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.167084 3 H s 18 1.063024 3 H s @@ -1255,9 +1409,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.365910 1 O pz 3 -0.242021 1 O px 2 -0.214601 1 O s 17 0.189751 2 H s 7 0.183714 1 O px - + Vector 9 Occ=0.000000D+00 E= 1.111748D+00 - MO Center= -4.2D-01, -7.8D-18, -4.0D-01, r^2= 1.3D+00 + MO Center= -4.2D-01, -1.4D-15, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.804376 1 O s 2 -0.993603 1 O s @@ -1265,15 +1419,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.403379 3 H s 7 -0.389252 1 O px 16 0.386335 2 H s 13 -0.374746 1 O dyy 15 -0.347347 1 O dzz 3 0.339584 1 O px - + Vector 10 Occ=0.000000D+00 E= 1.161846D+00 - MO Center= -2.0D-01, -8.1D-16, 2.9D-02, r^2= 1.1D+00 + MO Center= -2.0D-01, 1.2D-15, 2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039712 1 O py 4 0.958117 1 O py - + Vector 11 Occ=0.000000D+00 E= 1.239697D+00 - MO Center= -2.7D-01, 1.4D-16, 2.0D-01, r^2= 1.1D+00 + MO Center= -2.7D-01, 7.4D-16, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.862099 1 O pz 16 -0.791885 2 H s @@ -1281,19 +1435,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.505871 3 H s 6 0.490931 1 O s 17 -0.211496 2 H s 18 -0.197866 3 H s 15 -0.169611 1 O dzz - + Vector 12 Occ=0.000000D+00 E= 1.438385D+00 - MO Center= -1.1D-01, 1.4D-16, 5.5D-01, r^2= 1.0D+00 + MO Center= -1.1D-01, 5.6D-17, 5.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.362887 1 O s 17 -1.359668 2 H s 9 0.981627 1 O pz 5 -0.910154 1 O pz - 2 -0.659681 1 O s 16 0.636707 2 H s + 2 -0.659681 1 O s 16 0.636706 2 H s 19 0.332310 3 H s 13 -0.302931 1 O dyy 7 -0.288779 1 O px 10 -0.178604 1 O dxx - + Vector 13 Occ=0.000000D+00 E= 1.504873D+00 - MO Center= 1.4D-01, 8.0D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= 1.4D-01, -1.3D-16, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.157879 1 O s 2 -1.176537 1 O s @@ -1301,31 +1455,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.772599 1 O pz 18 -0.577261 3 H s 16 -0.544481 2 H s 10 -0.532551 1 O dxx 15 -0.485116 1 O dzz 3 -0.476710 1 O px - + Vector 14 Occ=0.000000D+00 E= 1.995711D+00 - MO Center= -2.2D-01, 1.4D-16, 1.4D-02, r^2= 6.1D-01 + MO Center= -2.2D-01, 1.2D-16, 1.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.461521 1 O dxz 15 -0.487640 1 O dzz 10 0.436294 1 O dxx - + Vector 15 Occ=0.000000D+00 E= 2.032878D+00 - MO Center= -2.1D-01, 4.3D-16, 7.3D-03, r^2= 6.1D-01 + MO Center= -2.1D-01, -4.8D-16, 7.3D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.644425 1 O dyz 11 0.540331 1 O dxy - + center of mass -------------- - x = -0.23771029 y = 0.00000000 z = 0.10634307 + x = -0.23771030 y = 0.00000000 z = 0.10634304 moments of inertia (a.u.) ------------------ - 2.400740327619 0.000000000000 0.631560384884 - 0.000000000000 7.116025368725 0.000000000000 - 0.631560384884 0.000000000000 4.715285041106 - + 2.400740402760 0.000000000000 0.631560200896 + 0.000000000000 7.116025526908 0.000000000000 + 0.631560200896 0.000000000000 4.715285124148 + Mulliken analysis of the total density -------------------------------------- @@ -1334,32 +1488,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 2 H 1 0.57 0.54 0.03 3 H 1 0.65 0.38 0.27 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.873809 0.000000 -1.200622 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.466854 0.000000 1.475111 - + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.873809 0.000000 -1.200623 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.466854 0.000000 1.475110 + 2 2 0 0 -3.833795 0.000000 4.508558 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.265730 0.000000 -0.913731 + 2 1 0 1 -0.265729 0.000000 -0.913731 2 0 2 0 -5.431128 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.907107 0.000000 2.561214 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -1370,20 +1524,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O -0.387186 0.000000 0.054038 -0.080716 0.000000 0.262545 - 2 H 0.079465 0.000000 1.519935 -0.042529 0.000000 -0.259498 - 3 H 1.817399 0.000000 -0.477128 0.123245 0.000000 -0.003047 - + 2 H 0.079465 0.000000 1.519935 -0.042529 -0.000000 -0.259497 + 3 H 1.817399 0.000000 -0.477127 0.123245 -0.000000 -0.003047 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.93350276 -5.6D-03 0.26017 0.15128 0.27766 0.58929 1.9 +@ 1 -75.93350278 -5.6D-03 0.26017 0.15128 0.27766 0.58929 0.3 Internal coordinate gradient before constraints @@ -1395,13 +1549,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.81408 -0.26017 2*Stretch OH2 3 1 1.20000 0.12053 3 Bend HOH 3 1 2 85.88822 -0.03109 - + Internal coordinate gradient after constraints @@ -1411,20 +1565,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.81408 -0.26017 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 85.88822 -0.03109 - + Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 Restricting overall step due to large component. alpha= 0.96 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -1433,8 +1587,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -1448,7 +1602,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 2.0s + Forming initial guess at 0.4s Loading old vectors from job with title : @@ -1456,7 +1610,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 2.0s + Starting SCF solution at 0.4s @@ -1472,32 +1626,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9578608255 3.92D-01 1.62D-01 0.4 - 2 -75.9673445498 1.29D-01 6.28D-02 0.4 - 3 -75.9685802974 8.67D-03 5.51D-03 0.4 - 4 -75.9685925287 7.02D-05 3.50D-05 0.4 + 1 -75.9578608261 3.92D-01 1.62D-01 0.3 + 2 -75.9673445493 1.29D-01 6.28D-02 0.4 + 3 -75.9685802967 8.67D-03 5.51D-03 0.4 + 4 -75.9685925280 7.02D-05 3.50D-05 0.4 Final RHF results ------------------ - Total SCF energy = -75.968592528715 - One-electron energy = -121.283839713583 - Two-electron energy = 37.050460678166 - Nuclear repulsion energy = 8.264786506703 + Total SCF energy = -75.968592527988 + One-electron energy = -121.283839520420 + Two-electron energy = 37.050460592576 + Nuclear repulsion energy = 8.264786399856 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -1519,66 +1670,66 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4746 14 2.0249 15 2.0563 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.305739D+00 - MO Center= -7.1D-02, -1.1D-16, 1.2D-01, r^2= 5.1D-01 + MO Center= -7.1D-02, -9.4D-17, 1.2D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480028 1 O s 6 0.472147 1 O s 1 -0.212449 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.431206D-01 - MO Center= -1.6D-02, -5.7D-16, 7.1D-02, r^2= 8.2D-01 + + Vector 3 Occ=2.000000D+00 E=-6.431205D-01 + MO Center= -1.6D-02, -8.9D-17, 7.1D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.507008 1 O pz 9 0.320693 1 O pz 16 0.258341 2 H s 6 -0.190305 1 O s 17 0.150269 2 H s - + Vector 4 Occ=2.000000D+00 E=-5.570517D-01 - MO Center= -3.2D-03, 6.5D-16, -8.2D-02, r^2= 8.9D-01 + MO Center= -3.2D-03, 9.4D-17, -8.2D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497382 1 O px 7 0.376146 1 O px 6 -0.261234 1 O s 18 0.216676 3 H s 19 0.201474 3 H s 2 -0.150344 1 O s - + Vector 5 Occ=2.000000D+00 E=-4.978275D-01 - MO Center= -1.6D-01, 3.3D-16, -8.9D-03, r^2= 5.9D-01 + MO Center= -1.6D-01, 3.5D-16, -8.9D-03, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646130 1 O py 8 0.504545 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.650660D-01 - MO Center= 8.0D-01, 4.6D-17, -3.5D-02, r^2= 2.1D+00 + MO Center= 8.0D-01, -4.0D-17, -3.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.083344 3 H s 6 -0.973486 1 O s 7 -0.555332 1 O px 17 0.550770 2 H s 3 -0.314343 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.730512D-01 - MO Center= 1.6D-01, -1.2D-17, 9.2D-01, r^2= 2.1D+00 + MO Center= 1.6D-01, 3.3D-17, 9.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.618703 2 H s 19 -0.706686 3 H s 9 -0.702388 1 O pz 6 -0.695114 1 O s 5 -0.308191 1 O pz 7 0.199374 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.242897D-01 - MO Center= 7.7D-01, 7.0D-17, -2.8D-01, r^2= 1.5D+00 + MO Center= 7.7D-01, 8.5D-17, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.159833 3 H s 18 1.086393 3 H s 6 0.535905 1 O s 16 -0.403070 2 H s 17 0.339903 2 H s 3 -0.228203 1 O px 9 0.214356 1 O pz 2 -0.204987 1 O s - + Vector 9 Occ=0.000000D+00 E= 1.099851D+00 - MO Center= 3.6D-02, -3.9D-16, 2.3D-01, r^2= 1.6D+00 + MO Center= 3.6D-02, -1.0D-16, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.484912 1 O s 16 0.987539 2 H s @@ -1586,9 +1737,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.528016 1 O pz 19 -0.448575 3 H s 13 -0.361280 1 O dyy 18 0.319568 3 H s 10 -0.283080 1 O dxx - + Vector 10 Occ=0.000000D+00 E= 1.138359D+00 - MO Center= -5.4D-01, -7.8D-15, -5.3D-02, r^2= 1.0D+00 + MO Center= -5.4D-01, 3.1D-15, -5.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.449543 1 O s 2 -0.677744 1 O s @@ -1596,15 +1747,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.494032 2 H s 5 0.462243 1 O pz 15 -0.359615 1 O dzz 10 -0.241076 1 O dxx 13 -0.195208 1 O dyy 9 -0.170952 1 O pz - + Vector 11 Occ=0.000000D+00 E= 1.164139D+00 - MO Center= -1.7D-01, 8.1D-15, -2.0D-02, r^2= 1.1D+00 + MO Center= -1.7D-01, -3.6D-15, -2.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039435 1 O py 4 0.958398 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.353340D+00 - MO Center= -2.4D-01, 1.3D-16, 1.4D-01, r^2= 1.3D+00 + MO Center= -2.4D-01, -1.2D-16, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.219348 1 O pz 17 -0.950069 2 H s @@ -1612,9 +1763,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.649227 1 O s 3 0.502252 1 O px 19 0.475399 3 H s 2 -0.266481 1 O s 16 0.165416 2 H s - + Vector 13 Occ=0.000000D+00 E= 1.474560D+00 - MO Center= 2.1D-01, -7.7D-18, 2.3D-01, r^2= 1.2D+00 + MO Center= 2.1D-01, 3.9D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.898884 1 O s 2 -1.186125 1 O s @@ -1622,31 +1773,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.768244 2 H s 3 -0.529981 1 O px 15 -0.511708 1 O dzz 10 -0.485440 1 O dxx 18 -0.487519 3 H s 16 -0.414342 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.024941D+00 - MO Center= -2.0D-01, 5.6D-17, -4.6D-02, r^2= 6.1D-01 + MO Center= -2.0D-01, 2.6D-16, -4.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.557302 1 O dxz 10 0.440530 1 O dxx 15 -0.247642 1 O dzz 13 -0.161332 1 O dyy - + Vector 15 Occ=0.000000D+00 E= 2.056270D+00 - MO Center= -1.7D-01, 5.9D-16, -3.7D-02, r^2= 6.1D-01 + MO Center= -1.7D-01, 2.3D-16, -3.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730801 1 O dyz - + center of mass -------------- - x = -0.18922318 y = 0.00000000 z = 0.02692523 + x = -0.18922318 y = 0.00000000 z = 0.02692521 moments of inertia (a.u.) ------------------ - 3.472960944480 0.000000000000 0.887515172412 - 0.000000000000 8.068977837394 0.000000000000 - 0.887515172412 0.000000000000 4.596016892914 - + 3.472961061613 0.000000000000 0.887515107130 + 0.000000000000 8.068977983228 0.000000000000 + 0.887515107130 0.000000000000 4.596016921616 + Mulliken analysis of the total density -------------------------------------- @@ -1655,27 +1806,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 2 H 1 0.56 0.46 0.10 3 H 1 0.63 0.37 0.26 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.817172 0.000000 -0.792741 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.511673 0.000000 0.807034 - + 2 2 0 0 -3.858358 0.000000 4.348696 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.505235 0.000000 -1.078855 2 0 2 0 -5.549354 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.691587 0.000000 3.445461 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values Line search: step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill @@ -1684,38 +1835,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 2 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.17833818 0.00000000 -0.01647309 - 2 H 1.0000 -0.00700221 0.00000000 0.91076086 - 3 H 1.0000 0.98422786 0.00000000 -0.31386205 - + 1 O 8.0000 -0.17833818 0.00000000 -0.01647310 + 2 H 1.0000 -0.00700220 0.00000000 0.91076087 + 3 H 1.0000 0.98422786 0.00000000 -0.31386204 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 8.3533619129 + Effective nuclear repulsion energy (a.u.) 8.3533618338 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.8493936315 0.0000000000 0.8789382153 - + -0.8493936955 0.0000000000 0.8789380738 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -1724,8 +1875,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -1739,7 +1890,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 2.2s + Forming initial guess at 0.4s Loading old vectors from job with title : @@ -1747,7 +1898,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 2.2s + Starting SCF solution at 0.4s @@ -1763,31 +1914,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9679909176 4.22D-02 1.73D-02 0.4 - 2 -75.9681214093 9.26D-04 5.23D-04 0.5 - 3 -75.9681215301 6.38D-06 2.97D-06 0.5 + 1 -75.9679909173 4.22D-02 1.73D-02 0.4 + 2 -75.9681214091 9.26D-04 5.23D-04 0.4 + 3 -75.9681215298 6.38D-06 2.97D-06 0.4 Final RHF results ------------------ - Total SCF energy = -75.968121530092 - One-electron energy = -121.436208739759 - Two-electron energy = 37.114725296783 - Nuclear repulsion energy = 8.353361912885 + Total SCF energy = -75.968121529834 + One-electron energy = -121.436208594448 + Two-electron energy = 37.114725230816 + Nuclear repulsion energy = 8.353361833799 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -1809,65 +1957,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4795 14 2.0207 15 2.0537 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.311898D+00 - MO Center= -7.3D-02, -1.0D-16, 1.3D-01, r^2= 5.1D-01 + MO Center= -7.3D-02, -9.1D-17, 1.3D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479139 1 O s 6 0.467141 1 O s 1 -0.211933 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.469401D-01 - MO Center= -2.7D-02, -6.0D-16, 6.4D-02, r^2= 8.1D-01 + MO Center= -2.7D-02, -9.5D-17, 6.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.513118 1 O pz 9 0.320869 1 O pz 16 0.260301 2 H s 6 -0.205188 1 O s - + Vector 4 Occ=2.000000D+00 E=-5.593296D-01 - MO Center= 8.7D-04, 6.8D-16, -7.8D-02, r^2= 9.0D-01 + MO Center= 8.7D-04, 9.7D-17, -7.8D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499168 1 O px 7 0.377268 1 O px 6 -0.258031 1 O s 18 0.220568 3 H s 19 0.204562 3 H s - + Vector 5 Occ=2.000000D+00 E=-4.988101D-01 - MO Center= -1.7D-01, 3.3D-16, -3.0D-03, r^2= 5.9D-01 + MO Center= -1.7D-01, 3.5D-16, -3.0D-03, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646030 1 O py 8 0.504620 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.650143D-01 - MO Center= 8.1D-01, 1.5D-17, -3.9D-02, r^2= 2.0D+00 + MO Center= 8.1D-01, -8.8D-17, -3.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.088663 3 H s 6 -0.971643 1 O s 7 -0.559778 1 O px 17 0.538060 2 H s 3 -0.316194 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.766625D-01 - MO Center= 1.6D-01, 3.9D-17, 9.4D-01, r^2= 2.1D+00 + MO Center= 1.6D-01, 1.0D-18, 9.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.663829 2 H s 6 -0.742208 1 O s 9 -0.706072 1 O pz 19 -0.703709 3 H s 5 -0.303666 1 O pz 7 0.185426 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.218351D-01 - MO Center= 7.7D-01, 1.0D-16, -2.7D-01, r^2= 1.5D+00 + MO Center= 7.7D-01, 1.3D-16, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.161321 3 H s 18 1.083729 3 H s 6 0.551650 1 O s 16 -0.403232 2 H s 17 0.325259 2 H s 9 0.233640 1 O pz 3 -0.228362 1 O px 2 -0.207231 1 O s - + Vector 9 Occ=0.000000D+00 E= 1.108686D+00 - MO Center= -7.3D-02, 1.5D-16, -1.9D-02, r^2= 1.7D+00 + MO Center= -7.3D-02, -4.4D-16, -1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.754350 1 O s 2 -0.966067 1 O s @@ -1875,9 +2023,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.602357 1 O pz 19 -0.454306 3 H s 13 -0.397859 1 O dyy 10 -0.330558 1 O dxx 18 0.283730 3 H s 15 -0.192541 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 1.145725D+00 - MO Center= -4.4D-01, 2.8D-15, 1.5D-01, r^2= 1.0D+00 + MO Center= -4.4D-01, 4.6D-15, 1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.069873 1 O s 16 -0.702994 2 H s @@ -1885,15 +2033,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.457857 1 O s 5 0.417724 1 O pz 15 -0.323954 1 O dzz 17 0.228874 2 H s 18 -0.180726 3 H s 10 -0.164014 1 O dxx - + Vector 11 Occ=0.000000D+00 E= 1.163871D+00 - MO Center= -1.7D-01, -3.3D-15, -1.4D-02, r^2= 1.1D+00 + MO Center= -1.7D-01, -5.1D-15, -1.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039389 1 O py 4 0.958460 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.356879D+00 - MO Center= -2.4D-01, 7.1D-17, 1.8D-01, r^2= 1.3D+00 + MO Center= -2.4D-01, -4.4D-17, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.212586 1 O pz 17 -1.003938 2 H s @@ -1901,9 +2049,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.676336 1 O px 3 0.479631 1 O px 19 0.471389 3 H s 2 -0.300560 1 O s 16 0.212246 2 H s - + Vector 13 Occ=0.000000D+00 E= 1.479539D+00 - MO Center= 2.1D-01, 1.3D-18, 2.3D-01, r^2= 1.2D+00 + MO Center= 2.1D-01, 7.2D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.933049 1 O s 2 -1.189374 1 O s @@ -1911,31 +2059,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.782837 1 O pz 3 -0.526382 1 O px 15 -0.510715 1 O dzz 18 -0.499737 3 H s 10 -0.491675 1 O dxx 16 -0.424949 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.020671D+00 - MO Center= -2.1D-01, -2.7D-16, -4.0D-02, r^2= 6.1D-01 + MO Center= -2.1D-01, -1.3D-17, -4.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.553755 1 O dxz 10 0.439598 1 O dxx 15 -0.274058 1 O dzz - + Vector 15 Occ=0.000000D+00 E= 2.053660D+00 - MO Center= -1.8D-01, 7.1D-16, -3.2D-02, r^2= 6.1D-01 + MO Center= -1.8D-01, 5.3D-17, -3.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731141 1 O dyz - + center of mass -------------- - x = -0.19595783 y = 0.00000000 z = 0.03547286 + x = -0.19595784 y = 0.00000000 z = 0.03547284 moments of inertia (a.u.) ------------------ - 3.332697174763 0.000000000000 0.841730620343 - 0.000000000000 7.944289655819 0.000000000000 - 0.841730620343 0.000000000000 4.611592481056 - + 3.332697232182 0.000000000000 0.841730521404 + 0.000000000000 7.944289754122 0.000000000000 + 0.841730521404 0.000000000000 4.611592521940 + Mulliken analysis of the total density -------------------------------------- @@ -1944,32 +2092,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 2 H 1 0.56 0.47 0.09 3 H 1 0.64 0.37 0.26 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.824347 0.000000 -0.849394 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.508176 0.000000 0.878938 - + 2 2 0 0 -3.857603 0.000000 4.368089 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.472959 0.000000 -1.041990 2 0 2 0 -5.535724 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.721628 0.000000 3.321681 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -1980,20 +2128,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O -0.337010 0.000000 -0.031130 -0.137247 0.000000 0.034489 - 2 H -0.013232 0.000000 1.721088 0.011722 0.000000 -0.013755 - 3 H 1.859921 0.000000 -0.593113 0.125525 0.000000 -0.020733 - + 2 H -0.013232 0.000000 1.721088 0.011722 -0.000000 -0.013755 + 3 H 1.859921 0.000000 -0.593113 0.125525 -0.000000 -0.020733 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.96812153 -3.5D-02 0.01323 0.01008 0.09366 0.20075 2.5 +@ 2 -75.96812153 -3.5D-02 0.01323 0.01008 0.09366 0.20075 0.5 Internal coordinate gradient before constraints @@ -2005,13 +2153,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94293 -0.01140 2*Stretch OH2 3 1 1.20000 0.12675 3 Bend HOH 3 1 2 93.87966 -0.01323 - + Internal coordinate gradient after constraints @@ -2021,19 +2169,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94293 -0.01140 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 93.87966 -0.01323 - + Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 Restricting overall step due to large component. alpha= 1.00 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2042,8 +2190,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2057,7 +2205,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 2.5s + Forming initial guess at 0.5s Loading old vectors from job with title : @@ -2065,7 +2213,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 2.5s + Starting SCF solution at 0.5s @@ -2081,31 +2229,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9687918783 1.10D-01 4.84D-02 0.5 - 2 -75.9696876645 6.33D-03 2.76D-03 0.6 - 3 -75.9696923808 3.58D-05 1.67D-05 0.6 + 1 -75.9687918779 1.10D-01 4.84D-02 0.5 + 2 -75.9696876643 6.33D-03 2.76D-03 0.5 + 3 -75.9696923807 3.58D-05 1.67D-05 0.5 Final RHF results ------------------ - Total SCF energy = -75.969692380798 - One-electron energy = -121.424086799785 - Two-electron energy = 37.129783701845 - Nuclear repulsion energy = 8.324610717142 + Total SCF energy = -75.969692380696 + One-electron energy = -121.424086755387 + Two-electron energy = 37.129783683600 + Nuclear repulsion energy = 8.324610691092 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -2127,57 +2272,57 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4387 14 2.0392 15 2.0524 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304711D+00 - MO Center= -5.5D-02, -1.1D-16, 1.5D-01, r^2= 5.1D-01 + MO Center= -5.5D-02, -1.0D-16, 1.5D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480314 1 O s 6 0.469047 1 O s 1 -0.212560 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.565196D-01 - MO Center= 3.8D-02, -4.5D-16, 7.3D-02, r^2= 8.4D-01 + MO Center= 3.8D-02, -1.1D-16, 7.3D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.491433 1 O pz 9 0.306829 1 O pz 16 0.254054 2 H s 6 -0.173379 1 O s 18 -0.162249 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.455473D-01 - MO Center= -1.4D-02, 5.6D-16, -6.4D-02, r^2= 8.6D-01 + MO Center= -1.4D-02, 6.6D-17, -6.4D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494894 1 O px 7 0.378590 1 O px 6 -0.265203 1 O s 18 0.199129 3 H s 19 0.186655 3 H s 5 0.180436 1 O pz - + Vector 5 Occ=2.000000D+00 E=-4.945690D-01 - MO Center= -1.3D-01, 3.3D-16, 1.6D-02, r^2= 6.0D-01 + MO Center= -1.3D-01, 3.5D-16, 1.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644663 1 O py 8 0.506162 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.660135D-01 - MO Center= 8.1D-01, 3.3D-17, -7.9D-02, r^2= 2.1D+00 + MO Center= 8.1D-01, -5.5D-17, -7.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.094922 3 H s 6 0.999034 1 O s 17 -0.557521 2 H s 7 0.536339 1 O px 3 0.304934 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.790685D-01 - MO Center= 1.2D-01, 3.3D-17, 9.6D-01, r^2= 2.2D+00 + MO Center= 1.2D-01, 3.7D-17, 9.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.643059 2 H s 6 -0.731321 1 O s 9 -0.711915 1 O pz 19 -0.687243 3 H s 5 -0.298598 1 O pz 7 0.232429 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.363737D-01 - MO Center= 8.6D-01, 3.0D-17, -3.5D-01, r^2= 1.3D+00 + MO Center= 8.6D-01, 1.5D-16, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.164884 3 H s 18 1.134278 3 H s @@ -2185,9 +2330,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.256602 2 H s 2 -0.230747 1 O s 17 0.215973 2 H s 12 -0.169077 1 O dxz 9 0.155596 1 O pz - + Vector 9 Occ=0.000000D+00 E= 1.103079D+00 - MO Center= -2.8D-02, 1.3D-16, 2.7D-01, r^2= 1.5D+00 + MO Center= -2.8D-02, 2.5D-17, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.139254 1 O s 16 1.073110 2 H s @@ -2195,9 +2340,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.647524 2 H s 19 -0.341121 3 H s 13 -0.311945 1 O dyy 10 -0.268502 1 O dxx 18 0.216465 3 H s - + Vector 10 Occ=0.000000D+00 E= 1.147096D+00 - MO Center= -5.3D-01, -1.1D-14, -5.4D-02, r^2= 1.0D+00 + MO Center= -5.3D-01, 6.7D-16, -5.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.544276 1 O s 2 -0.710269 1 O s @@ -2205,15 +2350,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.485785 1 O pz 16 -0.481430 2 H s 15 -0.375331 1 O dzz 10 -0.234537 1 O dxx 13 -0.209977 1 O dyy 9 -0.178870 1 O pz - + Vector 11 Occ=0.000000D+00 E= 1.166978D+00 - MO Center= -1.4D-01, 1.1D-14, 4.6D-03, r^2= 1.1D+00 + MO Center= -1.4D-01, -1.4D-15, 4.6D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.038712 1 O py 4 0.959377 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.366837D+00 - MO Center= -2.2D-01, -2.2D-16, 1.5D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, 2.2D-17, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.198899 1 O pz 17 -0.929444 2 H s @@ -2221,9 +2366,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.549544 1 O px 6 0.548614 1 O s 19 0.472646 3 H s 2 -0.222850 1 O s 16 0.170736 2 H s - + Vector 13 Occ=0.000000D+00 E= 1.438708D+00 - MO Center= 2.6D-01, -2.4D-16, 3.2D-01, r^2= 1.2D+00 + MO Center= 2.6D-01, 5.3D-16, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.075964 1 O s 2 -1.274525 1 O s @@ -2231,31 +2376,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.791522 1 O pz 3 -0.507432 1 O px 15 -0.509728 1 O dzz 10 -0.480259 1 O dxx 18 -0.405836 3 H s 19 -0.335169 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.039192D+00 - MO Center= -1.7D-01, 6.5D-17, -2.6D-02, r^2= 6.2D-01 + MO Center= -1.7D-01, -3.1D-16, -2.6D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.510094 1 O dxz 10 0.485958 1 O dxx 13 -0.320413 1 O dyy 6 -0.166608 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.052447D+00 - MO Center= -1.4D-01, 9.0D-16, -9.1D-03, r^2= 6.1D-01 + MO Center= -1.4D-01, 2.9D-16, -9.1D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.694364 1 O dyz 11 -0.357821 1 O dxy - + center of mass -------------- - x = -0.13770206 y = 0.00000000 z = 0.06551906 + x = -0.13770205 y = 0.00000000 z = 0.06551906 moments of inertia (a.u.) ------------------ - 3.608698487157 0.000000000000 1.381868515415 - 0.000000000000 8.025171572615 0.000000000000 - 1.381868515415 0.000000000000 4.416473085459 - + 3.608698526425 0.000000000000 1.381868537261 + 0.000000000000 8.025171609551 0.000000000000 + 1.381868537261 0.000000000000 4.416473083125 + Mulliken analysis of the total density -------------------------------------- @@ -2264,27 +2409,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.780217 0.000000 -0.359336 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.471662 0.000000 1.131692 - + 2 2 0 0 -3.776510 0.000000 4.159940 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.704999 0.000000 -1.521910 2 0 2 0 -5.535795 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.534356 0.000000 3.657199 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values Line search: step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill @@ -2293,38 +2438,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 3 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.14794791 0.00000000 -0.00096607 2 H 1.0000 -0.05124773 0.00000000 0.93818493 - 3 H 1.0000 0.99808311 0.00000000 -0.35679314 - + 3 H 1.0000 0.99808311 0.00000000 -0.35679313 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 8.3293390790 + Effective nuclear repulsion energy (a.u.) 8.3293390458 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4473885899 0.0000000000 1.0840663711 - + -0.4473886208 0.0000000000 1.0840663051 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2333,8 +2478,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2348,7 +2493,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 2.7s + Forming initial guess at 0.6s Loading old vectors from job with title : @@ -2356,7 +2501,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 2.7s + Starting SCF solution at 0.6s @@ -2372,31 +2517,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9697325758 1.90D-02 9.36D-03 0.6 + 1 -75.9697325758 1.90D-02 9.36D-03 0.5 2 -75.9697591265 3.35D-04 1.31D-04 0.6 - 3 -75.9697591414 2.64D-06 1.37D-06 0.7 + 3 -75.9697591414 2.64D-06 1.37D-06 0.6 Final RHF results ------------------ - Total SCF energy = -75.969759141417 - One-electron energy = -121.425731125377 - Two-electron energy = 37.126632904977 - Nuclear repulsion energy = 8.329339078984 + Total SCF energy = -75.969759141404 + One-electron energy = -121.425731063948 + Two-electron energy = 37.126632876771 + Nuclear repulsion energy = 8.329339045773 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -2418,77 +2560,77 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4460 14 2.0353 15 2.0528 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.305970D+00 - MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + MO Center= -5.8D-02, -1.0D-16, 1.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480151 1 O s 6 0.468758 1 O s 1 -0.212464 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.548181D-01 - MO Center= 2.8D-02, -4.7D-16, 7.1D-02, r^2= 8.3D-01 + MO Center= 2.8D-02, -1.1D-16, 7.1D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.495265 1 O pz 9 0.309268 1 O pz 16 0.255032 2 H s 6 -0.177975 1 O s 18 -0.158426 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.481260D-01 - MO Center= -1.3D-02, 5.7D-16, -6.7D-02, r^2= 8.7D-01 + MO Center= -1.3D-02, 6.7D-17, -6.7D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495835 1 O px 7 0.378413 1 O px 6 -0.264804 1 O s 18 0.202569 3 H s 19 0.189346 3 H s 5 0.169575 1 O pz - + Vector 5 Occ=2.000000D+00 E=-4.953605D-01 - MO Center= -1.4D-01, 3.3D-16, 1.2D-02, r^2= 6.0D-01 + MO Center= -1.4D-01, 3.5D-16, 1.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644925 1 O py 8 0.505868 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.660327D-01 - MO Center= 8.1D-01, -1.7D-17, -7.2D-02, r^2= 2.1D+00 + MO Center= 8.1D-01, 1.1D-17, -7.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.094304 3 H s 6 -0.994523 1 O s 17 0.554376 2 H s 7 -0.540863 1 O px 3 -0.307016 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.786200D-01 - MO Center= 1.2D-01, 5.2D-17, 9.6D-01, r^2= 2.2D+00 + MO Center= 1.2D-01, -5.1D-17, 9.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.646032 2 H s 6 -0.733437 1 O s 9 -0.711029 1 O pz 19 -0.688847 3 H s 5 -0.299618 1 O pz 7 0.224047 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.341070D-01 - MO Center= 8.4D-01, 1.1D-16, -3.4D-01, r^2= 1.3D+00 + MO Center= 8.4D-01, -8.6D-17, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.162952 3 H s 18 1.124859 3 H s - 6 0.565562 1 O s 16 -0.290374 2 H s + 6 0.565562 1 O s 16 -0.290375 2 H s 3 -0.252294 1 O px 17 0.238090 2 H s 2 -0.226147 1 O s 9 0.174150 1 O pz 12 -0.163564 1 O dxz - + Vector 9 Occ=0.000000D+00 E= 1.104372D+00 - MO Center= -2.2D-02, -8.3D-17, 2.3D-01, r^2= 1.6D+00 + MO Center= -2.2D-02, 3.3D-16, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.254562 1 O s 16 1.039846 2 H s 2 -0.744247 1 O s 17 -0.646323 2 H s - 9 -0.641922 1 O pz 19 -0.373238 3 H s + 9 -0.641921 1 O pz 19 -0.373238 3 H s 13 -0.329567 1 O dyy 10 -0.279261 1 O dxx 18 0.239768 3 H s - + Vector 10 Occ=0.000000D+00 E= 1.146447D+00 - MO Center= -5.3D-01, 1.8D-15, -2.3D-02, r^2= 1.0D+00 + MO Center= -5.3D-01, -9.2D-15, -2.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.483840 1 O s 2 -0.677295 1 O s @@ -2496,15 +2638,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.519166 2 H s 5 0.476471 1 O pz 15 -0.370670 1 O dzz 10 -0.225223 1 O dxx 13 -0.195127 1 O dyy - + Vector 11 Occ=0.000000D+00 E= 1.166395D+00 - MO Center= -1.4D-01, -2.3D-15, 1.1D-03, r^2= 1.1D+00 + MO Center= -1.4D-01, 8.9D-15, 1.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.038843 1 O py 4 0.959201 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.364940D+00 - MO Center= -2.2D-01, 3.1D-17, 1.6D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, 9.0D-17, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.204695 1 O pz 17 -0.947934 2 H s @@ -2512,9 +2654,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.596453 1 O s 3 0.534551 1 O px 19 0.469624 3 H s 2 -0.244351 1 O s 16 0.178753 2 H s - + Vector 13 Occ=0.000000D+00 E= 1.446020D+00 - MO Center= 2.5D-01, 3.0D-16, 3.0D-01, r^2= 1.2D+00 + MO Center= 2.5D-01, -6.0D-17, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.050305 1 O s 2 -1.258955 1 O s @@ -2522,31 +2664,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.784977 1 O pz 3 -0.514691 1 O px 15 -0.511313 1 O dzz 10 -0.481168 1 O dxx 18 -0.424425 3 H s 16 -0.330852 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.035347D+00 MO Center= -1.8D-01, -1.6D-16, -2.9D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.521872 1 O dxz 10 0.479652 1 O dxx 13 -0.290146 1 O dyy 6 -0.159964 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.052785D+00 - MO Center= -1.5D-01, 6.4D-16, -1.3D-02, r^2= 6.1D-01 + MO Center= -1.5D-01, 1.9D-16, -1.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.705062 1 O dyz 11 -0.302596 1 O dxy - + center of mass -------------- - x = -0.14816933 y = 0.00000000 z = 0.05985755 + x = -0.14816933 y = 0.00000000 z = 0.05985754 moments of inertia (a.u.) ------------------ - 3.561495535551 0.000000000000 1.286779142410 - 0.000000000000 8.011015243132 0.000000000000 - 1.286779142410 0.000000000000 4.449519707581 - + 3.561495555862 0.000000000000 1.286779098727 + 0.000000000000 8.011015284287 0.000000000000 + 1.286779098727 0.000000000000 4.449519728426 + Mulliken analysis of the total density -------------------------------------- @@ -2555,32 +2697,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.788099 0.000000 -0.447389 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.478627 0.000000 1.084066 - + 2 2 0 0 -3.791409 0.000000 4.192090 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.663715 0.000000 -1.439302 + 2 1 0 1 -0.663714 0.000000 -1.439302 2 0 2 0 -5.535673 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.566858 0.000000 3.597846 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -2592,19 +2734,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 O -0.279581 0.000000 -0.001826 -0.124164 0.000000 0.046324 2 H -0.096844 0.000000 1.772912 -0.000753 0.000000 -0.007561 - 3 H 1.886104 0.000000 -0.674241 0.124916 0.000000 -0.038763 - + 3 H 1.886104 0.000000 -0.674241 0.124916 -0.000000 -0.038763 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.96975914 -1.6D-03 0.00760 0.00439 0.04728 0.08221 3.0 +@ 3 -75.96975914 -1.6D-03 0.00760 0.00439 0.04728 0.08221 0.7 Internal coordinate gradient before constraints @@ -2616,13 +2758,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94412 -0.00760 2*Stretch OH2 3 1 1.20000 0.13079 3 Bend HOH 3 1 2 101.37009 -0.00002 - + Internal coordinate gradient after constraints @@ -2632,17 +2774,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94412 -0.00760 - 2*Stretch OH2 3 1 1.20000 0.00000 + 2*Stretch OH2 3 1 1.20000 -0.00000 3 Bend HOH 3 1 2 101.37009 -0.00002 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2651,8 +2793,8673 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 0.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697932798 9.23D-03 3.64D-03 0.7 + 2 -75.9697997631 3.54D-05 1.60D-05 0.7 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969799763149 + One-electron energy = -121.389653139660 + Two-electron energy = 37.110862050159 + Nuclear repulsion energy = 8.308991326352 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5824 + 2 -1.3047 + 3 -0.6536 + 4 -0.5480 + 5 -0.4952 + 6 0.1660 + 7 0.2777 + 8 0.9342 + 9 1.1020 + 10 1.1451 + 11 1.1664 + 12 1.3639 + 13 1.4459 + 14 2.0359 + 15 2.0534 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304720D+00 + MO Center= -5.8D-02, -1.0D-16, 1.4D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480312 1 O s 6 0.469880 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.536249D-01 + MO Center= 2.9D-02, -1.1D-16, 7.2D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.494312 1 O pz 9 0.309548 1 O pz + 16 0.254739 2 H s 6 -0.175591 1 O s + 18 -0.158691 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.479523D-01 + MO Center= -1.3D-02, 6.7D-17, -6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495347 1 O px 7 0.377987 1 O px + 6 -0.265055 1 O s 18 0.202326 3 H s + 19 0.189238 3 H s 5 0.170876 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.952434D-01 + MO Center= -1.4D-01, 3.5D-16, 1.0D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644982 1 O py 8 0.505811 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.659539D-01 + MO Center= 8.1D-01, -3.1D-17, -6.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.092593 3 H s 6 0.994089 1 O s + 17 -0.557031 2 H s 7 0.540336 1 O px + 3 0.306845 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.777500D-01 + MO Center= 1.3D-01, -1.0D-17, 9.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.636118 2 H s 6 -0.722363 1 O s + 9 -0.710040 1 O pz 19 -0.690747 3 H s + 5 -0.300851 1 O pz 7 0.225947 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342491D-01 + MO Center= 8.4D-01, 1.3D-16, -3.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163075 3 H s 18 1.124561 3 H s + 6 0.562778 1 O s 16 -0.292487 2 H s + 3 -0.251862 1 O px 17 0.242583 2 H s + 2 -0.225498 1 O s 9 0.171844 1 O pz + 12 -0.163004 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.101954D+00 + MO Center= -1.1D-02, 2.2D-16, 2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.207441 1 O s 16 1.059682 2 H s + 2 -0.719023 1 O s 17 -0.664565 2 H s + 9 -0.618798 1 O pz 19 -0.368264 3 H s + 13 -0.321917 1 O dyy 10 -0.269988 1 O dxx + 18 0.244240 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.145075D+00 + MO Center= -5.4D-01, -1.3D-14, -6.1D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.533710 1 O s 2 -0.709214 1 O s + 3 0.620645 1 O px 7 -0.556192 1 O px + 5 0.481275 1 O pz 16 -0.476296 2 H s + 15 -0.372655 1 O dzz 10 -0.238042 1 O dxx + 13 -0.209406 1 O dyy 9 -0.182048 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166374D+00 + MO Center= -1.4D-01, 1.3D-14, -7.4D-04, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038870 1 O py 4 0.959164 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.363888D+00 + MO Center= -2.3D-01, 2.2D-17, 1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.208039 1 O pz 17 -0.938980 2 H s + 5 -0.851595 1 O pz 7 -0.763820 1 O px + 6 0.590160 1 O s 3 0.536466 1 O px + 19 0.469981 3 H s 2 -0.240665 1 O s + 16 0.168109 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445873D+00 + MO Center= 2.6D-01, 4.6D-17, 3.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.036334 1 O s 2 -1.254790 1 O s + 7 0.916058 1 O px 17 -0.857600 2 H s + 9 0.782148 1 O pz 3 -0.516355 1 O px + 15 -0.511340 1 O dzz 10 -0.480042 1 O dxx + 18 -0.424441 3 H s 16 -0.332663 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.035875D+00 + MO Center= -1.8D-01, -2.0D-16, -3.1D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.523027 1 O dxz 10 0.478294 1 O dxx + 13 -0.289947 1 O dyy 6 -0.158882 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053407D+00 + MO Center= -1.5D-01, 2.1D-16, -1.5D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.703789 1 O dyz 11 -0.309730 1 O dxy + + + center of mass + -------------- + x = -0.14820272 y = 0.00000000 z = 0.05698631 + + moments of inertia (a.u.) + ------------------ + 3.585820776970 0.000000000000 1.283166315107 + 0.000000000000 8.038237020116 0.000000000000 + 1.283166315107 0.000000000000 4.452416243146 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.787535 0.000000 -0.447669 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.480694 0.000000 1.059913 + + 2 2 0 0 -3.793665 0.000000 4.194964 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.664844 0.000000 -1.435743 + 2 0 2 0 -5.538935 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -3.565189 0.000000 3.615795 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill + new step= 1.54 predicted energy= -75.969805 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "h2o_c1" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14797970 0.00000000 -0.00377595 + 2 H 1.0000 -0.05177072 0.00000000 0.94190996 + 3 H 1.0000 0.99863789 0.00000000 -0.35770829 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2980946800 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4478091606 0.0000000000 1.0468970356 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 0.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698038136 4.94D-03 1.95D-03 0.7 + 2 -75.9698056823 1.94D-05 8.90D-06 0.7 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805682268 + One-electron energy = -121.370306089789 + Two-electron energy = 37.102405727550 + Nuclear repulsion energy = 8.298094679971 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3041 + 3 -0.6530 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4458 + 14 2.0362 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304053D+00 + MO Center= -5.8D-02, -1.0D-16, 1.4D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470479 1 O s + 1 -0.212611 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529837D-01 + MO Center= 2.9D-02, -1.1D-16, 7.3D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.493793 1 O pz 9 0.309694 1 O pz + 16 0.254575 2 H s 6 -0.174300 1 O s + 18 -0.158838 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478566D-01 + MO Center= -1.3D-02, 6.7D-17, -6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495075 1 O px 7 0.377754 1 O px + 6 -0.265200 1 O s 18 0.202191 3 H s + 19 0.189176 3 H s 5 0.171586 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.951807D-01 + MO Center= -1.4D-01, 3.5D-16, 9.4D-03, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645014 1 O py 8 0.505779 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.659101D-01 + MO Center= 8.1D-01, -8.6D-17, -6.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091652 3 H s 6 0.993850 1 O s + 17 -0.558479 2 H s 7 0.540045 1 O px + 3 0.306751 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.772772D-01 + MO Center= 1.3D-01, -2.5D-17, 9.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630771 2 H s 6 -0.716391 1 O s + 9 -0.709491 1 O pz 19 -0.691800 3 H s + 5 -0.301508 1 O pz 7 0.226980 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.343249D-01 + MO Center= 8.4D-01, 1.1D-16, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163132 3 H s 18 1.124392 3 H s + 6 0.561258 1 O s 16 -0.293657 2 H s + 3 -0.251627 1 O px 17 0.245027 2 H s + 2 -0.225135 1 O s 9 0.170599 1 O pz + 12 -0.162700 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.100590D+00 + MO Center= -6.0D-03, -2.8D-16, 3.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.182682 1 O s 16 1.069117 2 H s + 2 -0.705567 1 O s 17 -0.673901 2 H s + 9 -0.606029 1 O pz 19 -0.365442 3 H s + 13 -0.317745 1 O dyy 10 -0.264987 1 O dxx + 18 0.246513 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.144401D+00 + MO Center= -5.4D-01, 6.3D-15, -8.0D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.558852 1 O s 2 -0.725315 1 O s + 3 0.618558 1 O px 7 -0.554235 1 O px + 5 0.483204 1 O pz 16 -0.453962 2 H s + 15 -0.373461 1 O dzz 10 -0.244516 1 O dxx + 13 -0.216652 1 O dyy 9 -0.198010 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166363D+00 + MO Center= -1.4D-01, -6.9D-15, -1.7D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038886 1 O py 4 0.959143 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.363342D+00 + MO Center= -2.3D-01, -2.9D-17, 1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.209673 1 O pz 17 -0.934087 2 H s + 5 -0.850836 1 O pz 7 -0.764472 1 O px + 6 0.586524 1 O s 3 0.537462 1 O px + 19 0.470151 3 H s 2 -0.238616 1 O s + 16 0.162524 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445797D+00 + MO Center= 2.6D-01, 9.7D-16, 2.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028880 1 O s 2 -1.252572 1 O s + 7 0.916995 1 O px 17 -0.851653 2 H s + 9 0.780677 1 O pz 3 -0.517222 1 O px + 15 -0.511347 1 O dzz 10 -0.479441 1 O dxx + 18 -0.424436 3 H s 16 -0.333608 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.036160D+00 + MO Center= -1.8D-01, 6.4D-17, -3.2D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.523649 1 O dxz 10 0.477562 1 O dxx + 13 -0.289839 1 O dyy 6 -0.158301 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053742D+00 + MO Center= -1.5D-01, 2.3D-16, -1.6D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.703081 1 O dyz 11 -0.313624 1 O dxy + + + center of mass + -------------- + x = -0.14821932 y = 0.00000000 z = 0.05543903 + + moments of inertia (a.u.) + ------------------ + 3.598990551401 0.000000000000 1.281229929858 + 0.000000000000 8.052961447551 0.000000000000 + 1.281229929858 0.000000000000 4.453970896150 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.787233 0.000000 -0.447809 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.481803 0.000000 1.046897 + + 2 2 0 0 -3.794875 0.000000 4.196507 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.665470 0.000000 -1.433833 + 2 0 2 0 -5.540691 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -3.564271 0.000000 3.625572 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.279641 0.000000 -0.007136 -0.124865 0.000000 0.038681 + 2 H -0.097832 0.000000 1.779952 -0.000052 0.000000 -0.000087 + 3 H 1.887152 0.000000 -0.675971 0.124917 -0.000000 -0.038594 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00704 0.8 + ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.13074 + 3 Bend HOH 3 1 2 101.34518 0.00004 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.34518 0.00004 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 0.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698056978 3.26D-04 1.29D-04 0.8 + 2 -75.9698057066 7.75D-06 2.98D-06 0.8 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805706595 + One-electron energy = -121.369573626613 + Two-electron energy = 37.102030108813 + Nuclear repulsion energy = 8.297737811205 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3040 + 3 -0.6529 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4459 + 14 2.0361 + 15 2.0538 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304045D+00 + MO Center= -5.8D-02, -1.0D-16, 1.4D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470500 1 O s + 1 -0.212612 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529342D-01 + MO Center= 2.9D-02, -1.1D-16, 7.3D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.493831 1 O pz 9 0.309737 1 O pz + 16 0.254583 2 H s 6 -0.174319 1 O s + 18 -0.158785 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478897D-01 + MO Center= -1.3D-02, 6.7D-17, -6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495076 1 O px 7 0.377742 1 O px + 6 -0.265203 1 O s 18 0.202237 3 H s + 19 0.189215 3 H s 5 0.171450 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.951894D-01 + MO Center= -1.4D-01, 3.5D-16, 9.3D-03, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645019 1 O py 8 0.505774 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.659083D-01 + MO Center= 8.1D-01, -5.9D-17, -6.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091606 3 H s 6 0.993771 1 O s + 17 -0.558485 2 H s 7 0.540100 1 O px + 3 0.306778 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.772512D-01 + MO Center= 1.3D-01, -3.1D-17, 9.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630608 2 H s 6 -0.716190 1 O s + 9 -0.709454 1 O pz 19 -0.691865 3 H s + 5 -0.301547 1 O pz 7 0.226896 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342926D-01 + MO Center= 8.4D-01, 1.2D-17, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163107 3 H s 18 1.124243 3 H s + 6 0.561157 1 O s 16 -0.294181 2 H s + 3 -0.251539 1 O px 17 0.245453 2 H s + 2 -0.225050 1 O s 9 0.170801 1 O pz + 12 -0.162609 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.100558D+00 + MO Center= -5.7D-03, 1.4D-16, 3.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.183368 1 O s 16 1.069018 2 H s + 2 -0.705792 1 O s 17 -0.674249 2 H s + 9 -0.605466 1 O pz 19 -0.365792 3 H s + 13 -0.317837 1 O dyy 10 -0.264947 1 O dxx + 18 0.246932 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.144365D+00 + MO Center= -5.4D-01, -4.5D-16, -8.0D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.559017 1 O s 2 -0.725497 1 O s + 3 0.618611 1 O px 7 -0.554186 1 O px + 5 0.483159 1 O pz 16 -0.453631 2 H s + 15 -0.373435 1 O dzz 10 -0.244643 1 O dxx + 13 -0.216732 1 O dyy 9 -0.198231 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 + MO Center= -1.4D-01, -1.7D-16, -1.8D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038888 1 O py 4 0.959140 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.363292D+00 + MO Center= -2.3D-01, 1.1D-16, 1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.209792 1 O pz 17 -0.934120 2 H s + 5 -0.850915 1 O pz 7 -0.764181 1 O px + 6 0.586939 1 O s 3 0.537307 1 O px + 19 0.470133 3 H s 2 -0.238788 1 O s + 16 0.162423 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445903D+00 + MO Center= 2.6D-01, 3.7D-16, 2.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028222 1 O s 2 -1.252264 1 O s + 7 0.917374 1 O px 17 -0.851144 2 H s + 9 0.780566 1 O pz 3 -0.517337 1 O px + 15 -0.511366 1 O dzz 10 -0.479434 1 O dxx + 18 -0.424700 3 H s 16 -0.333980 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.036116D+00 + MO Center= -1.8D-01, -1.8D-16, -3.2D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.523837 1 O dxz 10 0.477432 1 O dxx + 13 -0.289383 1 O dyy 6 -0.158166 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053760D+00 + MO Center= -1.5D-01, -1.8D-16, -1.6D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.703210 1 O dyz 11 -0.312923 1 O dxy + + + center of mass + -------------- + x = -0.14837357 y = 0.00000000 z = 0.05529544 + + moments of inertia (a.u.) + ------------------ + 3.598809071241 0.000000000000 1.279742098194 + 0.000000000000 8.053330724284 0.000000000000 + 1.279742098194 0.000000000000 4.454521653042 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.787341 0.000000 -0.449107 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.481951 0.000000 1.045689 + + 2 2 0 0 -3.795143 0.000000 4.197055 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.664892 0.000000 -1.432520 + 2 0 2 0 -5.540762 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -3.564705 0.000000 3.625088 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.7D-08 hess= 2.3D-08 energy= -75.969806 mode=accept + new step= 1.00 predicted energy= -75.969806 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "h2o_c1" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 + 2 H 1.0000 -0.05163988 0.00000000 0.94188081 + 3 H 1.0000 0.99860515 0.00000000 -0.35758782 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378112 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4491067354 0.0000000000 1.0456891210 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -75.969805706595 + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.279826 0.000000 -0.007308 -0.124920 0.000000 0.038538 + 2 H -0.097585 0.000000 1.779897 -0.000002 0.000000 -0.000001 + 3 H 1.887090 0.000000 -0.675743 0.124923 -0.000000 -0.038537 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 0.9 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 0.9 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + + Geometry "geometry" -> "h2o_c1" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 + 2 H 1.0000 -0.05163988 0.00000000 0.94188081 + 3 H 1.0000 0.99860515 0.00000000 -0.35758782 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378112 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4491067354 0.0000000000 1.0456891210 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.24935 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 -6.67875 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79647 | 0.95065 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = user + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 OH1 2 OH2 3 HOH + + Variables with the same non-blank name are constrained to be equal + + + Number of frozen variables = 1 + Frozen variables = 2 + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379250 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.0s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a" 4 a' 5 a' + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a' 12 a' 13 a' 14 a" 15 a" + + + Starting SCF solution at 1.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.6128260612 1.76D+00 7.86D-01 0.9 + 2 -75.8518673689 9.13D-01 3.33D-01 0.9 + 3 -75.9154852270 4.23D-01 1.96D-01 0.9 + 4 -75.9250577479 1.46D-01 6.94D-02 0.9 + 5 -75.9278843073 4.44D-03 2.48D-03 0.9 + 6 -75.9278877753 9.21D-06 3.51D-06 0.9 + + + Final RHF results + ------------------ + + Total SCF energy = -75.927887775283 + One-electron energy = -119.592291218564 + Two-electron energy = 36.336165518323 + Nuclear repulsion energy = 7.328237924958 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.6012 + 2 -1.2501 + 3 -0.5989 + 4 -0.5216 + 5 -0.4882 + 6 0.1453 + 7 0.2280 + 8 0.9418 + 9 0.9530 + 10 1.1327 + 11 1.1677 + 12 1.3621 + 13 1.4022 + 14 2.0765 + 15 2.0800 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.250098D+00 Symmetry=a' + MO Center= -3.4D-02, 1.9D-07, 0.0D+00, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511378 1 O s 2 0.490735 1 O s + 1 -0.217990 1 O s + + Vector 3 Occ=2.000000D+00 E=-5.988846D-01 Symmetry=a' + MO Center= 1.3D-01, -1.0D-06, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.470701 1 O py 8 0.335312 1 O py + 16 -0.206755 2 H s 18 0.206755 3 H s + 17 -0.171527 2 H s 19 0.171526 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.215883D-01 Symmetry=a' + MO Center= -6.1D-02, 3.3D-07, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.530122 1 O px 7 0.405235 1 O px + 6 -0.258528 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.882251D-01 Symmetry=a" + MO Center= -1.3D-01, -1.3D-07, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649345 1 O pz 9 0.501330 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.452813D-01 Symmetry=a' + MO Center= 5.6D-01, 2.5D-06, 0.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.922165 1 O s 17 -0.822329 2 H s + 19 -0.822331 3 H s 7 0.498958 1 O px + 3 0.300248 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.280090D-01 Symmetry=a' + MO Center= 5.4D-01, -2.3D-06, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.973823 2 H s 19 -0.973821 3 H s + 8 0.721684 1 O py 4 0.392560 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.418223D-01 Symmetry=a' + MO Center= 6.0D-01, 2.5D-05, 0.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.818460 2 H s 18 0.818482 3 H s + 6 0.776888 1 O s 17 -0.770728 2 H s + 19 -0.770752 3 H s 2 -0.344766 1 O s + 3 -0.306890 1 O px 15 -0.186019 1 O dzz + + Vector 9 Occ=0.000000D+00 E= 9.530187D-01 Symmetry=a' + MO Center= 4.5D-01, -2.5D-05, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.886085 2 H s 19 0.886064 3 H s + 16 0.835946 2 H s 18 -0.835924 3 H s + 11 -0.339141 1 O dxy 4 0.268009 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.132664D+00 Symmetry=a' + MO Center= -6.3D-01, 6.9D-07, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.112032 1 O s 2 -1.063369 1 O s + 3 0.646814 1 O px 7 -0.566727 1 O px + 10 -0.380566 1 O dxx 13 -0.372380 1 O dyy + 15 -0.364923 1 O dzz 17 -0.259807 2 H s + 19 -0.259808 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.167741D+00 Symmetry=a" + MO Center= -1.4D-01, 1.2D-08, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.041170 1 O pz 5 0.956241 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.362146D+00 Symmetry=a' + MO Center= -2.7D-01, -2.9D-07, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.420890 1 O py 4 -0.974140 1 O py + 17 0.428748 2 H s 19 -0.428748 3 H s + 11 -0.247934 1 O dxy 16 0.151422 2 H s + 18 -0.151422 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.402186D+00 Symmetry=a' + MO Center= 3.8D-01, -1.9D-07, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.478929 1 O s 2 -1.111258 1 O s + 7 1.111847 1 O px 3 -0.689735 1 O px + 13 -0.560196 1 O dyy 17 -0.430086 2 H s + 19 -0.430086 3 H s 10 -0.335463 1 O dxx + 16 -0.329648 2 H s 18 -0.329648 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.076461D+00 Symmetry=a' + MO Center= -1.8D-01, 3.5D-08, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.009239 1 O dxx 13 -0.555854 1 O dyy + 15 -0.409762 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.079960D+00 Symmetry=a" + MO Center= -1.4D-01, 1.1D-07, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 1 O dyz + + + center of mass + -------------- + x = -0.11740896 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.784073987188 0.000000000000 0.000000000000 + 0.000000000000 3.180293791169 0.000000000000 + 0.000000000000 0.000000000000 9.964367778357 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 + 2 H 1 0.61 0.37 0.25 + 3 H 1 0.61 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.892662 0.000000 0.000000 + 1 0 1 0 0.000002 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.549778 0.000000 2.842612 + 2 1 1 0 -0.000000 0.000000 -0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.543336 0.000000 6.731401 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.718035 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.266581 -0.000000 0.000000 -0.135501 0.000000 0.000000 + 2 H 1.066323 -1.834585 0.000000 0.067751 -0.113166 0.000000 + 3 H 1.066323 1.834585 0.000000 0.067750 0.113166 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 1.1 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 1.20000 0.13138 + 2*Stretch OH2 3 1 1.20000 0.13138 + 3 Bend HOH 3 1 2 108.00000 0.01405 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 1.20000 0.13138 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 108.00000 0.01405 + + Restricting large step in mode 1 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9563150931 2.79D-01 1.06D-01 1.0 + 2 -75.9617716725 9.96D-02 5.08D-02 1.0 + 3 -75.9625364993 6.82D-03 2.66D-03 1.0 + 4 -75.9625416833 2.78D-05 1.40D-05 1.0 + + + Final RHF results + ------------------ + + Total SCF energy = -75.962541683283 + One-electron energy = -120.645755048459 + Two-electron energy = 36.779488764534 + Nuclear repulsion energy = 7.903724600642 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5936 + 2 -1.2825 + 3 -0.6256 + 4 -0.5474 + 5 -0.4943 + 6 0.1631 + 7 0.2560 + 8 0.9334 + 9 1.0391 + 10 1.1310 + 11 1.1650 + 12 1.3466 + 13 1.4545 + 14 2.0427 + 15 2.0667 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.282468D+00 Symmetry=a' + MO Center= -1.1D-02, -9.3D-02, 0.0D+00, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.490473 1 O s 2 0.483812 1 O s + 1 -0.214597 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.255617D-01 Symmetry=a' + MO Center= 7.6D-02, -6.2D-02, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467984 1 O py 8 0.315438 1 O py + 16 -0.246684 2 H s 3 -0.164935 1 O px + 17 -0.163486 2 H s 18 0.162871 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.474474D-01 Symmetry=a' + MO Center= -7.0D-02, 5.9D-02, 0.0D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.502891 1 O px 7 0.378315 1 O px + 6 -0.270062 1 O s 18 0.198693 3 H s + 19 0.187609 3 H s 2 -0.152031 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.942733D-01 Symmetry=a" + MO Center= -1.4D-01, -6.0D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647031 1 O pz 9 0.503689 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.631210D-01 Symmetry=a' + MO Center= 6.1D-01, 4.2D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.038692 3 H s 6 0.977095 1 O s + 17 -0.626167 2 H s 7 0.505738 1 O px + 3 0.275734 1 O px 8 0.202842 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.560377D-01 Symmetry=a' + MO Center= 6.2D-01, -5.3D-01, 0.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.414480 2 H s 19 -0.755100 3 H s + 8 0.703300 1 O py 6 -0.474111 1 O s + 4 0.350408 1 O py 7 -0.186933 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.333521D-01 Symmetry=a' + MO Center= 4.6D-01, 6.8D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.151533 3 H s 18 1.091719 3 H s + 6 0.463055 1 O s 16 -0.414331 2 H s + 17 0.408587 2 H s 11 0.294879 1 O dxy + 2 -0.188981 1 O s 4 -0.177018 1 O py + 3 -0.153040 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.039063D+00 Symmetry=a' + MO Center= 4.7D-01, -4.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.101203 2 H s 17 -0.889372 2 H s + 6 0.870281 1 O s 2 -0.475738 1 O s + 18 0.367592 3 H s 19 -0.364360 3 H s + 3 -0.303039 1 O px 8 0.236728 1 O py + 15 -0.237577 1 O dzz 11 -0.178962 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.131016D+00 Symmetry=a' + MO Center= -6.5D-01, -5.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.972767 1 O s 2 -0.985073 1 O s + 3 0.699770 1 O px 7 -0.598425 1 O px + 10 -0.365837 1 O dxx 13 -0.357547 1 O dyy + 15 -0.333305 1 O dzz 19 -0.202717 3 H s + 17 -0.178558 2 H s + + Vector 11 Occ=0.000000D+00 E= 1.165040D+00 Symmetry=a" + MO Center= -1.5D-01, -5.7D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039901 1 O pz 5 0.957804 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.346638D+00 Symmetry=a' + MO Center= -2.0D-01, -1.4D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.433496 1 O py 4 -0.996717 1 O py + 17 0.737986 2 H s 19 -0.473081 3 H s + 6 -0.379321 1 O s + + Vector 13 Occ=0.000000D+00 E= 1.454526D+00 Symmetry=a' + MO Center= 3.3D-01, -3.9D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.738585 1 O s 7 1.213057 1 O px + 2 -1.159917 1 O s 17 -0.636732 2 H s + 3 -0.630430 1 O px 13 -0.582962 1 O dyy + 18 -0.439555 3 H s 10 -0.386863 1 O dxx + 16 -0.383828 2 H s 19 -0.347660 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.042679D+00 Symmetry=a' + MO Center= -1.9D-01, -5.5D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.974964 1 O dxx 13 -0.691817 1 O dyy + 15 -0.243060 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.066750D+00 Symmetry=a" + MO Center= -1.6D-01, -4.9D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.603796 1 O dyz 12 -0.653569 1 O dxz + + + center of mass + -------------- + x = -0.13896093 y = -0.09028759 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.282475541849 -0.530741740759 0.000000000000 + -0.530741740759 3.371668710375 0.000000000000 + 0.000000000000 0.000000000000 8.654144252224 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 + 2 H 1 0.58 0.43 0.15 + 3 H 1 0.63 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.947182 0.000000 -0.181299 + 1 0 1 0 0.043204 0.000000 -0.759515 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.364742 0.000000 3.017276 + 2 1 1 0 0.042806 0.000000 0.501060 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.069206 0.000000 5.294481 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.609124 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill + new step= 2.43 predicted energy= -75.980916 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14895156 -0.14356494 0.00000000 + 2 H 1.0000 0.50678504 -0.62598910 0.00000000 + 3 H 1.0000 0.62964574 0.76955403 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1058368662 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1042782459 -1.8990887234 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9105756123 5.68D-01 2.21D-01 1.1 + 2 -75.9308001625 1.90D-01 9.41D-02 1.1 + 3 -75.9334869389 1.18D-02 5.82D-03 1.1 + 4 -75.9335037472 6.84D-05 3.09D-05 1.1 + + + Final RHF results + ------------------ + + Total SCF energy = -75.933503747171 + One-electron energy = -122.681574649455 + Two-electron energy = 37.642234036107 + Nuclear repulsion energy = 9.105836866178 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5754 + 2 -1.3672 + 3 -0.6753 + 4 -0.5736 + 5 -0.5069 + 6 0.1605 + 7 0.3009 + 8 0.9040 + 9 1.1117 + 10 1.1618 + 11 1.2397 + 12 1.4384 + 13 1.5049 + 14 1.9957 + 15 2.0329 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.367210D+00 Symmetry=a' + MO Center= 7.0D-02, -2.2D-01, 0.0D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.472251 1 O s 6 0.418978 1 O s + 1 -0.208278 1 O s 16 0.192101 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.753239D-01 Symmetry=a' + MO Center= -8.8D-02, -6.9D-02, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.400028 1 O py 3 0.365223 1 O px + 6 -0.307659 1 O s 16 0.267366 2 H s + 8 -0.236286 1 O py 7 0.196184 1 O px + + Vector 4 Occ=2.000000D+00 E=-5.736441D-01 Symmetry=a' + MO Center= 6.8D-03, 4.2D-02, 0.0D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.392404 1 O px 4 0.306115 1 O py + 7 0.299008 1 O px 18 0.242129 3 H s + 8 0.226691 1 O py 6 -0.224834 1 O s + 19 0.222445 3 H s + + Vector 5 Occ=2.000000D+00 E=-5.069297D-01 Symmetry=a" + MO Center= -1.3D-01, -1.5D-01, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646387 1 O pz 9 0.503935 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.605252D-01 Symmetry=a' + MO Center= 6.5D-01, 5.1D-01, 0.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.095422 3 H s 6 -0.964047 1 O s + 17 0.489434 2 H s 7 -0.453408 1 O px + 8 -0.351047 1 O py 4 -0.234618 1 O py + 3 -0.226509 1 O px + + Vector 7 Occ=0.000000D+00 E= 3.009381D-01 Symmetry=a' + MO Center= 7.7D-01, -7.0D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.006067 2 H s 6 -1.080707 1 O s + 19 -0.754047 3 H s 8 0.641316 1 O py + 7 -0.341833 1 O px 4 0.269744 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.039651D-01 Symmetry=a' + MO Center= 4.6D-01, 6.5D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.167084 3 H s 18 1.063024 3 H s + 6 0.672942 1 O s 16 -0.398346 2 H s + 7 0.363702 1 O px 11 0.230316 1 O dxy + 2 -0.214601 1 O s 3 -0.212791 1 O px + 17 0.189754 2 H s 8 -0.188042 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.111748D+00 Symmetry=a' + MO Center= -5.7D-01, 7.3D-02, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.804381 1 O s 2 -0.993605 1 O s + 7 -0.732156 1 O px 3 0.536025 1 O px + 19 -0.403379 3 H s 16 0.386336 2 H s + 15 -0.374747 1 O dzz 10 -0.353094 1 O dxx + 8 0.345493 1 O py 13 -0.325413 1 O dyy + + Vector 10 Occ=0.000000D+00 E= 1.161846D+00 Symmetry=a" + MO Center= -1.5D-01, -1.4D-01, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039712 1 O pz 5 0.958117 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.239696D+00 Symmetry=a' + MO Center= -1.0D-01, -3.3D-01, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.093647 1 O py 16 0.791890 2 H s + 3 -0.556096 1 O px 4 -0.542598 1 O py + 19 -0.505868 3 H s 6 -0.490923 1 O s + 17 0.211484 2 H s 11 -0.201809 1 O dxy + 18 0.197867 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.438383D+00 Symmetry=a' + MO Center= 2.3D-01, -5.1D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.362872 1 O s 17 -1.359664 2 H s + 8 -0.963901 1 O py 4 0.802644 1 O py + 2 -0.659673 1 O s 16 0.636703 2 H s + 3 -0.443704 1 O px 7 0.343354 1 O px + 19 0.332313 3 H s 15 -0.302929 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.504873D+00 Symmetry=a' + MO Center= 2.3D-01, -7.2D-02, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.157879 1 O s 7 1.336597 1 O px + 2 -1.176539 1 O s 17 -0.991185 2 H s + 18 -0.577260 3 H s 16 -0.544477 2 H s + 13 -0.519570 1 O dyy 10 -0.498098 1 O dxx + 3 -0.430775 1 O px 4 -0.218119 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.995712D+00 Symmetry=a' + MO Center= -1.7D-01, -1.4D-01, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.863423 1 O dyy 10 0.812079 1 O dxx + 11 0.427076 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.032878D+00 Symmetry=a" + MO Center= -1.7D-01, -1.3D-01, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.403703 1 O dxz 14 -1.012774 1 O dyz + + + center of mass + -------------- + x = -0.12980507 y = -0.22575489 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.801053786424 -1.295788583397 0.000000000000 + -1.295788583397 3.314982132670 0.000000000000 + 0.000000000000 0.000000000000 7.116035919094 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 + 2 H 1 0.57 0.54 0.03 + 3 H 1 0.65 0.38 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.981336 0.000000 -0.104278 + 1 0 1 0 0.135918 0.000000 -1.899089 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.111849 0.000000 2.966759 + 2 1 1 0 0.116976 0.000000 1.208371 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.629051 0.000000 4.103020 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.431130 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.281478 -0.271298 0.000000 0.089015 -0.259844 0.000000 + 2 H 0.957685 -1.182948 0.000000 -0.186931 0.184937 0.000000 + 3 H 1.189858 1.454246 0.000000 0.097916 0.074907 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.93350375 -5.6D-03 0.26017 0.15128 0.27766 0.66572 1.2 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26017 + 2*Stretch OH2 3 1 1.20000 0.12053 + 3 Bend HOH 3 1 2 85.88832 -0.03109 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26017 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 85.88832 -0.03109 + + Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.96 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.2s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9578609303 3.92D-01 1.62D-01 1.2 + 2 -75.9673445713 1.29D-01 6.28D-02 1.2 + 3 -75.9685803082 8.67D-03 5.51D-03 1.2 + 4 -75.9685925394 7.02D-05 3.50D-05 1.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968592539355 + One-electron energy = -121.283827284322 + Two-electron energy = 37.050455457961 + Nuclear repulsion energy = 8.264779287006 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5877 + 2 -1.3057 + 3 -0.6431 + 4 -0.5571 + 5 -0.4978 + 6 0.1651 + 7 0.2731 + 8 0.9243 + 9 1.0998 + 10 1.1384 + 11 1.1641 + 12 1.3533 + 13 1.4746 + 14 2.0249 + 15 2.0563 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305739D+00 Symmetry=a' + MO Center= 1.3D-02, -1.4D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480028 1 O s 6 0.472147 1 O s + 1 -0.212449 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.431203D-01 Symmetry=a' + MO Center= 2.9D-02, -6.7D-02, 0.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.454130 1 O py 8 0.294029 1 O py + 16 -0.258341 2 H s 3 -0.237517 1 O px + 6 0.190303 1 O s 17 -0.150269 2 H s + + Vector 4 Occ=2.000000D+00 E=-5.570515D-01 Symmetry=a' + MO Center= -5.1D-02, 6.4D-02, 0.0D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.475069 1 O px 7 0.356945 1 O px + 6 -0.261235 1 O s 18 0.216676 3 H s + 19 0.201474 3 H s 4 0.192320 1 O py + 2 -0.150345 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.978274D-01 Symmetry=a" + MO Center= -1.4D-01, -8.8D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646130 1 O pz 9 0.504545 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650660D-01 Symmetry=a' + MO Center= 6.3D-01, 5.0D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.083344 3 H s 6 -0.973486 1 O s + 17 0.550771 2 H s 7 -0.491177 1 O px + 8 -0.268740 1 O py 3 -0.258597 1 O px + 4 -0.178864 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.730510D-01 Symmetry=a' + MO Center= 6.7D-01, -6.5D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.618699 2 H s 19 -0.706687 3 H s + 6 -0.695110 1 O s 8 0.685433 1 O py + 4 0.320344 1 O py 7 -0.251555 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.242899D-01 Symmetry=a' + MO Center= 4.6D-01, 6.8D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.159833 3 H s 18 1.086393 3 H s + 6 0.535904 1 O s 16 -0.403070 2 H s + 17 0.339904 2 H s 11 0.276842 1 O dxy + 7 0.208473 1 O px 2 -0.204987 1 O s + 3 -0.172140 1 O px 4 -0.151312 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.099850D+00 Symmetry=a' + MO Center= 1.6D-01, -1.7D-01, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.484888 1 O s 16 0.987548 2 H s + 2 -0.832970 1 O s 17 -0.710045 2 H s + 19 -0.448573 3 H s 8 0.428178 1 O py + 15 -0.361276 1 O dzz 18 0.319570 3 H s + 7 -0.308965 1 O px 10 -0.221076 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.138359D+00 Symmetry=a' + MO Center= -4.6D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.449570 1 O s 3 0.792594 1 O px + 2 -0.677760 1 O s 7 -0.546672 1 O px + 16 -0.494015 2 H s 13 -0.302488 1 O dyy + 10 -0.298211 1 O dxx 15 -0.195215 1 O dzz + 8 -0.185857 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.164139D+00 Symmetry=a" + MO Center= -1.5D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039435 1 O pz 5 0.958398 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.353340D+00 Symmetry=a' + MO Center= -1.1D-01, -2.6D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.399033 1 O py 4 -0.997671 1 O py + 17 0.950065 2 H s 6 -0.649221 1 O s + 19 -0.475399 3 H s 2 0.266479 1 O s + 16 -0.165413 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.474560D+00 Symmetry=a' + MO Center= 3.1D-01, -5.8D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.898882 1 O s 7 1.261233 1 O px + 2 -1.186125 1 O s 17 -0.768242 2 H s + 3 -0.586507 1 O px 13 -0.580102 1 O dyy + 18 -0.487518 3 H s 10 -0.417046 1 O dxx + 16 -0.414341 2 H s 19 -0.299742 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.024941D+00 Symmetry=a' + MO Center= -1.9D-01, -8.2D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.943315 1 O dxx 13 -0.750424 1 O dyy + 11 0.173256 1 O dxy 15 -0.161334 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.056270D+00 Symmetry=a" + MO Center= -1.6D-01, -7.2D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.430671 1 O dyz 12 -0.975464 1 O dxz + + + center of mass + -------------- + x = -0.13725839 y = -0.13300473 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.705056089841 -0.808296963460 0.000000000000 + -0.808296963460 3.363932239618 0.000000000000 + 0.000000000000 0.000000000000 8.068988329459 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 + 2 H 1 0.56 0.46 0.10 + 3 H 1 0.63 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.961859 0.000000 -0.166977 + 1 0 1 0 0.066369 0.000000 -1.118859 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.281249 0.000000 3.010583 + 2 1 1 0 0.076821 0.000000 0.762893 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.268693 0.000000 4.783583 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.549355 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill + new step= 0.85 predicted energy= -75.969276 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.15396121 -0.09149728 0.00000000 + 2 H 1.0000 0.52966707 -0.74093755 0.00000000 + 3 H 1.0000 0.61177337 0.83243483 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3533579158 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1705463734 -1.2103335197 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.3s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9679909489 4.22D-02 1.73D-02 1.3 + 2 -75.9681214502 9.26D-04 5.23D-04 1.3 + 3 -75.9681215710 6.38D-06 2.97D-06 1.3 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968121571017 + One-electron energy = -121.436201918917 + Two-electron energy = 37.114722432131 + Nuclear repulsion energy = 8.353357915769 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5864 + 2 -1.3119 + 3 -0.6469 + 4 -0.5593 + 5 -0.4988 + 6 0.1650 + 7 0.2767 + 8 0.9218 + 9 1.1087 + 10 1.1457 + 11 1.1639 + 12 1.3569 + 13 1.4795 + 14 2.0207 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.311898D+00 Symmetry=a' + MO Center= 1.8D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.479139 1 O s 6 0.467141 1 O s + 1 -0.211933 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.469400D-01 Symmetry=a' + MO Center= 1.6D-02, -6.7D-02, 0.0D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.449227 1 O py 8 0.287968 1 O py + 16 -0.260301 2 H s 3 -0.254659 1 O px + 6 0.205187 1 O s + + Vector 4 Occ=2.000000D+00 E=-5.593295D-01 Symmetry=a' + MO Center= -4.5D-02, 6.3D-02, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.466467 1 O px 7 0.350593 1 O px + 6 -0.258032 1 O s 18 0.220568 3 H s + 4 0.207198 1 O py 19 0.204562 3 H s + 8 0.159296 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.988101D-01 Symmetry=a" + MO Center= -1.4D-01, -9.5D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646030 1 O pz 9 0.504620 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650143D-01 Symmetry=a' + MO Center= 6.3D-01, 5.1D-01, 0.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.088663 3 H s 6 -0.971643 1 O s + 17 0.538061 2 H s 7 -0.487569 1 O px + 8 -0.281270 1 O py 3 -0.254820 1 O px + 4 -0.187212 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.766623D-01 Symmetry=a' + MO Center= 6.8D-01, -6.7D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.663827 2 H s 6 -0.742206 1 O s + 19 -0.703710 3 H s 8 0.680216 1 O py + 4 0.313621 1 O py 7 -0.265005 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.218353D-01 Symmetry=a' + MO Center= 4.6D-01, 6.7D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.161321 3 H s 18 1.083729 3 H s + 6 0.551649 1 O s 16 -0.403232 2 H s + 17 0.325259 2 H s 11 0.271957 1 O dxy + 7 0.225223 1 O px 2 -0.207231 1 O s + 3 -0.176328 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.108686D+00 Symmetry=a' + MO Center= -7.1D-02, -2.8D-02, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.754340 1 O s 2 -0.966063 1 O s + 16 0.842255 2 H s 17 -0.618466 2 H s + 19 -0.454306 3 H s 7 -0.443852 1 O px + 8 0.422074 1 O py 15 -0.397858 1 O dzz + 18 0.283731 3 H s 10 -0.281652 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145725D+00 Symmetry=a' + MO Center= -2.6D-01, -3.8D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.069891 1 O s 3 0.783786 1 O px + 16 -0.702986 2 H s 2 -0.457868 1 O s + 7 -0.455183 1 O px 8 -0.326774 1 O py + 13 -0.247594 1 O dyy 10 -0.240380 1 O dxx + 17 0.228869 2 H s 18 -0.180724 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.163871D+00 Symmetry=a" + MO Center= -1.5D-01, -9.1D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039389 1 O pz 5 0.958460 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.356878D+00 Symmetry=a' + MO Center= -8.5D-02, -2.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.378544 1 O py 17 1.003935 2 H s + 4 -0.993535 1 O py 6 -0.719089 1 O s + 19 -0.471389 3 H s 2 0.300559 1 O s + 16 -0.212244 2 H s 7 -0.165572 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.479538D+00 Symmetry=a' + MO Center= 3.0D-01, -6.2D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.933048 1 O s 7 1.273739 1 O px + 2 -1.189374 1 O s 17 -0.797763 2 H s + 3 -0.574165 1 O px 13 -0.576509 1 O dyy + 18 -0.499736 3 H s 10 -0.425880 1 O dxx + 16 -0.424948 2 H s 19 -0.286793 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.020671D+00 Symmetry=a' + MO Center= -1.9D-01, -8.8D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931891 1 O dxx 13 -0.766350 1 O dyy + 11 0.198590 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.053660D+00 Symmetry=a" + MO Center= -1.6D-01, -7.9D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.379910 1 O dyz 12 -1.045910 1 O dxz + + + center of mass + -------------- + x = -0.13768272 y = -0.14387886 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.575084259038 -0.868257115232 0.000000000000 + -0.868257115232 3.369210894925 0.000000000000 + 0.000000000000 0.000000000000 7.944295153963 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.64 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.965609 0.000000 -0.170546 + 1 0 1 0 0.073415 0.000000 -1.210334 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.260436 0.000000 3.015572 + 2 1 1 0 0.081492 0.000000 0.819586 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.318793 0.000000 4.674203 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535724 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.290945 -0.172905 0.000000 -0.090764 -0.108573 0.000000 + 2 H 1.000926 -1.400169 0.000000 0.001399 0.018018 0.000000 + 3 H 1.156084 1.573074 0.000000 0.089365 0.090556 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.96812157 -3.5D-02 0.01323 0.01008 0.09366 0.22505 1.4 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01140 + 2*Stretch OH2 3 1 1.20000 0.12675 + 3 Bend HOH 3 1 2 93.87972 -0.01323 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01140 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 93.87972 -0.01323 + + Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.4s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9687918786 1.10D-01 4.84D-02 1.4 + 2 -75.9696876629 6.33D-03 2.76D-03 1.4 + 3 -75.9696923794 3.58D-05 1.67D-05 1.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969692379439 + One-electron energy = -121.424084324090 + Two-electron energy = 37.129782762318 + Nuclear repulsion energy = 8.324609182333 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5809 + 2 -1.3047 + 3 -0.6565 + 4 -0.5455 + 5 -0.4946 + 6 0.1660 + 7 0.2791 + 8 0.9364 + 9 1.1031 + 10 1.1471 + 11 1.1670 + 12 1.3668 + 13 1.4387 + 14 2.0392 + 15 2.0524 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304711D+00 Symmetry=a' + MO Center= 4.2D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480314 1 O s 6 0.469047 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.565196D-01 Symmetry=a' + MO Center= 7.4D-02, -3.6D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467266 1 O py 8 0.300337 1 O py + 16 -0.254054 2 H s 3 -0.192938 1 O px + 6 0.173379 1 O s 18 0.162249 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.455472D-01 Symmetry=a' + MO Center= -4.9D-02, 4.3D-02, 0.0D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.506436 1 O px 7 0.382432 1 O px + 6 -0.265203 1 O s 18 0.199128 3 H s + 19 0.186655 3 H s + + Vector 5 Occ=2.000000D+00 E=-4.945690D-01 Symmetry=a" + MO Center= -9.6D-02, -8.9D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644663 1 O pz 9 0.506162 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660135D-01 Symmetry=a' + MO Center= 6.1D-01, 5.4D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.094922 3 H s 6 0.999035 1 O s + 17 -0.557521 2 H s 7 0.467578 1 O px + 8 0.268909 1 O py 3 0.248138 1 O px + 4 0.177251 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.790684D-01 Symmetry=a' + MO Center= 6.6D-01, -7.1D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.643059 2 H s 6 -0.731320 1 O s + 8 0.712570 1 O py 19 -0.687243 3 H s + 4 0.316203 1 O py 7 -0.230414 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.363738D-01 Symmetry=a' + MO Center= 4.9D-01, 7.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.164884 3 H s 18 1.134278 3 H s + 6 0.567194 1 O s 11 0.261848 1 O dxy + 16 -0.256601 2 H s 2 -0.230747 1 O s + 17 0.215972 2 H s 3 -0.189717 1 O px + 4 -0.176624 1 O py 7 0.168465 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.103079D+00 Symmetry=a' + MO Center= 1.4D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.139247 1 O s 16 1.073112 2 H s + 2 -0.692124 1 O s 17 -0.647525 2 H s + 8 0.509229 1 O py 7 -0.399306 1 O px + 19 -0.341119 3 H s 15 -0.311944 1 O dzz + 18 0.216465 3 H s 11 -0.209049 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.147096D+00 Symmetry=a' + MO Center= -4.6D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.544281 1 O s 3 0.782738 1 O px + 2 -0.710272 1 O s 7 -0.556049 1 O px + 16 -0.481426 2 H s 13 -0.320461 1 O dyy + 10 -0.289408 1 O dxx 15 -0.209978 1 O dzz + 8 -0.182894 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166978D+00 Symmetry=a" + MO Center= -1.1D-01, -8.5D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038712 1 O pz 5 0.959377 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.366837D+00 Symmetry=a' + MO Center= -9.0D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.432464 1 O py 4 -1.006147 1 O py + 17 0.929443 2 H s 6 -0.548612 1 O s + 19 -0.472646 3 H s 2 0.222849 1 O s + 16 -0.170735 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.438708D+00 Symmetry=a' + MO Center= 4.0D-01, -1.0D-01, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.075964 1 O s 2 -1.274525 1 O s + 7 1.183834 1 O px 17 -0.890274 2 H s + 13 -0.606993 1 O dyy 3 -0.593905 1 O px + 18 -0.405836 3 H s 10 -0.382994 1 O dxx + 19 -0.335169 3 H s 16 -0.306684 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.039192D+00 Symmetry=a' + MO Center= -1.5D-01, -8.1D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.996461 1 O dxx 13 -0.625398 1 O dyy + 15 -0.320414 1 O dzz 6 -0.166608 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052447D+00 Symmetry=a" + MO Center= -1.2D-01, -7.4D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.581092 1 O dyz 12 -0.706437 1 O dxz + + + center of mass + -------------- + x = -0.07289184 y = -0.13394515 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.202017914415 -0.811139137910 0.000000000000 + -0.811139137910 2.823155989819 0.000000000000 + 0.000000000000 0.000000000000 8.025173904234 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.908444 0.000000 0.374486 + 1 0 1 0 0.077017 0.000000 -1.126770 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.363342 0.000000 2.538823 + 2 1 1 0 0.102706 0.000000 0.709362 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.947522 0.000000 5.278319 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535796 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill + new step= 0.82 predicted energy= -75.969768 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12026036 -0.08617997 0.00000000 + 2 H 1.0000 0.50999122 -0.78913029 0.00000000 + 3 H 1.0000 0.59774837 0.87531026 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3293373293 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2752512177 -1.1399957362 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.5s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697325786 1.90D-02 9.36D-03 1.4 + 2 -75.9697591316 3.35D-04 1.31D-04 1.4 + 3 -75.9697591466 2.64D-06 1.37D-06 1.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969759146598 + One-electron energy = -121.425727963848 + Two-electron energy = 37.126631487959 + Nuclear repulsion energy = 8.329337329291 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5820 + 2 -1.3060 + 3 -0.6548 + 4 -0.5481 + 5 -0.4954 + 6 0.1660 + 7 0.2786 + 8 0.9341 + 9 1.1044 + 10 1.1464 + 11 1.1664 + 12 1.3649 + 13 1.4460 + 14 2.0353 + 15 2.0528 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305970D+00 Symmetry=a' + MO Center= 3.8D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480151 1 O s 6 0.468758 1 O s + 1 -0.212464 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.548180D-01 Symmetry=a' + MO Center= 6.5D-02, -4.1D-02, 0.0D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465173 1 O py 8 0.298898 1 O py + 16 -0.255032 2 H s 3 -0.202340 1 O px + 6 0.177975 1 O s 18 0.158426 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.481260D-01 Symmetry=a' + MO Center= -5.0D-02, 4.6D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500813 1 O px 7 0.377650 1 O px + 6 -0.264804 1 O s 18 0.202569 3 H s + 19 0.189346 3 H s 4 0.154255 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.953605D-01 Symmetry=a" + MO Center= -1.0D-01, -9.0D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644925 1 O pz 9 0.505868 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660327D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.094304 3 H s 6 -0.994523 1 O s + 17 0.554377 2 H s 7 -0.471471 1 O px + 8 -0.271248 1 O py 3 -0.249369 1 O px + 4 -0.179100 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.786199D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.646031 2 H s 6 -0.733436 1 O s + 8 0.706926 1 O py 19 -0.688848 3 H s + 4 0.315887 1 O py 7 -0.236674 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.341070D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.162952 3 H s 18 1.124859 3 H s + 6 0.565562 1 O s 16 -0.290375 2 H s + 11 0.265242 1 O dxy 17 0.238091 2 H s + 2 -0.226147 1 O s 3 -0.187189 1 O px + 7 0.180675 1 O px 4 -0.171584 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.104372D+00 Symmetry=a' + MO Center= 1.2D-01, -2.0D-01, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254559 1 O s 16 1.039847 2 H s + 2 -0.744245 1 O s 17 -0.646325 2 H s + 8 0.499593 1 O py 7 -0.404468 1 O px + 19 -0.373237 3 H s 15 -0.329567 1 O dzz + 18 0.239769 3 H s 10 -0.216703 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.146447D+00 Symmetry=a' + MO Center= -4.4D-01, -2.9D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.483844 1 O s 3 0.784914 1 O px + 2 -0.677298 1 O s 7 -0.540619 1 O px + 16 -0.519163 2 H s 13 -0.312534 1 O dyy + 10 -0.283359 1 O dxx 8 -0.207599 1 O py + 15 -0.195128 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 1.166395D+00 Symmetry=a" + MO Center= -1.2D-01, -8.6D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038843 1 O pz 5 0.959201 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.364939D+00 Symmetry=a' + MO Center= -8.9D-02, -2.6D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.422868 1 O py 4 -1.004285 1 O py + 17 0.947934 2 H s 6 -0.596453 1 O s + 19 -0.469624 3 H s 2 0.244351 1 O s + 16 -0.178753 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.446020D+00 Symmetry=a' + MO Center= 3.8D-01, -9.2D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.050304 1 O s 2 -1.258955 1 O s + 7 1.201032 1 O px 17 -0.868804 2 H s + 13 -0.605053 1 O dyy 3 -0.590786 1 O px + 18 -0.424425 3 H s 10 -0.387427 1 O dxx + 16 -0.330852 2 H s 19 -0.329272 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035347D+00 Symmetry=a' + MO Center= -1.6D-01, -8.2D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988838 1 O dxx 13 -0.650409 1 O dyy + 15 -0.290145 1 O dzz 6 -0.159964 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052786D+00 Symmetry=a" + MO Center= -1.3D-01, -7.5D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.557286 1 O dyz 12 -0.757405 1 O dxz + + + center of mass + -------------- + x = -0.08468836 y = -0.13551743 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.092100399438 -0.819916020257 0.000000000000 + -0.819916020257 2.918917096628 0.000000000000 + 0.000000000000 0.000000000000 8.011017496066 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.918916 0.000000 0.275251 + 1 0 1 0 0.076016 0.000000 -1.139996 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.345059 0.000000 2.617928 + 2 1 1 0 0.098318 0.000000 0.727347 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.013209 0.000000 5.172010 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535673 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.227259 -0.162857 0.000000 -0.073222 -0.110458 0.000000 + 2 H 0.963744 -1.491240 0.000000 -0.005053 0.005674 0.000000 + 3 H 1.129581 1.654097 0.000000 0.078275 0.104784 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.96975915 -1.6D-03 0.00760 0.00439 0.04728 0.08588 1.6 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 0.13079 + 3 Bend HOH 3 1 2 101.37007 -0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.37007 -0.00002 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.6s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697932813 9.23D-03 3.64D-03 1.5 + 2 -75.9697997640 3.54D-05 1.60D-05 1.5 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969799763953 + One-electron energy = -121.389651895789 + Two-electron energy = 37.110861491207 + Nuclear repulsion energy = 8.308990640629 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5824 + 2 -1.3047 + 3 -0.6536 + 4 -0.5480 + 5 -0.4952 + 6 0.1660 + 7 0.2777 + 8 0.9342 + 9 1.1020 + 10 1.1451 + 11 1.1664 + 12 1.3639 + 13 1.4459 + 14 2.0359 + 15 2.0534 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304720D+00 Symmetry=a' + MO Center= 3.6D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480312 1 O s 6 0.469880 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.536249D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465385 1 O py 8 0.299723 1 O py + 16 -0.254739 2 H s 3 -0.200426 1 O px + 6 0.175590 1 O s 18 0.158691 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.479523D-01 Symmetry=a' + MO Center= -5.0D-02, 4.7D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501182 1 O px 7 0.377928 1 O px + 6 -0.265055 1 O s 18 0.202326 3 H s + 19 0.189238 3 H s 4 0.152916 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.952434D-01 Symmetry=a" + MO Center= -1.0D-01, -8.9D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644982 1 O pz 9 0.505811 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659539D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.092593 3 H s 6 0.994089 1 O s + 17 -0.557031 2 H s 7 0.472810 1 O px + 8 0.268507 1 O py 3 0.250418 1 O px + 4 0.177366 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.777500D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.636118 2 H s 6 -0.722362 1 O s + 8 0.707243 1 O py 19 -0.690747 3 H s + 4 0.317449 1 O py 7 -0.234557 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342491D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163075 3 H s 18 1.124561 3 H s + 6 0.562778 1 O s 16 -0.292488 2 H s + 11 0.266274 1 O dxy 17 0.242583 2 H s + 2 -0.225498 1 O s 3 -0.186412 1 O px + 7 0.178848 1 O px 4 -0.171919 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.101954D+00 Symmetry=a' + MO Center= 1.5D-01, -2.3D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.207440 1 O s 16 1.059683 2 H s + 2 -0.719023 1 O s 17 -0.664565 2 H s + 8 0.492495 1 O py 7 -0.374900 1 O px + 19 -0.368264 3 H s 15 -0.321916 1 O dzz + 18 0.244240 3 H s 10 -0.205564 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145075D+00 Symmetry=a' + MO Center= -4.7D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.533711 1 O s 3 0.784998 1 O px + 2 -0.709215 1 O s 7 -0.556974 1 O px + 16 -0.476295 2 H s 13 -0.318184 1 O dyy + 10 -0.292513 1 O dxx 15 -0.209407 1 O dzz + 8 -0.179640 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166374D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038870 1 O pz 5 0.959164 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363888D+00 Symmetry=a' + MO Center= -9.5D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.426287 1 O py 4 -1.004282 1 O py + 17 0.938979 2 H s 6 -0.590160 1 O s + 19 -0.469981 3 H s 2 0.240665 1 O s + 16 -0.168109 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445873D+00 Symmetry=a' + MO Center= 3.8D-01, -8.9D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.036334 1 O s 2 -1.254790 1 O s + 7 1.200842 1 O px 17 -0.857600 2 H s + 13 -0.604435 1 O dyy 3 -0.592651 1 O px + 18 -0.424441 3 H s 10 -0.386947 1 O dxx + 16 -0.332664 2 H s 19 -0.331096 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035875D+00 Symmetry=a' + MO Center= -1.6D-01, -8.1D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988848 1 O dxx 13 -0.650765 1 O dyy + 15 -0.289947 1 O dzz 6 -0.158882 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053407D+00 Symmetry=a" + MO Center= -1.3D-01, -7.4D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.560449 1 O dyz 12 -0.750885 1 O dxz + + + center of mass + -------------- + x = -0.08640289 y = -0.13321429 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.105586068994 -0.808610184456 0.000000000000 + -0.808610184456 2.932651842853 0.000000000000 + 0.000000000000 0.000000000000 8.038237911847 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.919674 0.000000 0.260828 + 1 0 1 0 0.074012 0.000000 -1.120621 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347033 0.000000 2.629394 + 2 1 1 0 0.096801 0.000000 0.719080 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011821 0.000000 5.181366 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.538935 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill + new step= 1.54 predicted energy= -75.969805 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12193754 -0.08392554 0.00000000 + 2 H 1.0000 0.51175750 -0.79245120 0.00000000 + 3 H 1.0000 0.59765926 0.87637673 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2980946340 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2530653848 -1.1101738714 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.6s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698038137 4.94D-03 1.95D-03 1.6 + 2 -75.9698056822 1.94D-05 8.90D-06 1.6 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805682197 + One-electron energy = -121.370305998494 + Two-electron energy = 37.102405682343 + Nuclear repulsion energy = 8.298094633954 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3041 + 3 -0.6530 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4458 + 14 2.0362 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304053D+00 Symmetry=a' + MO Center= 3.5D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470479 1 O s + 1 -0.212611 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529837D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465508 1 O py 8 0.300170 1 O py + 16 -0.254575 2 H s 3 -0.199374 1 O px + 6 0.174300 1 O s 18 0.158838 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478566D-01 Symmetry=a' + MO Center= -5.1D-02, 4.7D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501380 1 O px 7 0.378081 1 O px + 6 -0.265200 1 O s 18 0.202191 3 H s + 19 0.189176 3 H s 4 0.152182 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951807D-01 Symmetry=a" + MO Center= -1.0D-01, -8.8D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645014 1 O pz 9 0.505779 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659101D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091651 3 H s 6 0.993850 1 O s + 17 -0.558479 2 H s 7 0.473534 1 O px + 8 0.267015 1 O py 3 0.250988 1 O px + 4 0.176420 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.772772D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630771 2 H s 6 -0.716391 1 O s + 8 0.707406 1 O py 19 -0.691800 3 H s + 4 0.318288 1 O py 7 -0.233398 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.343249D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163132 3 H s 18 1.124392 3 H s + 6 0.561258 1 O s 16 -0.293657 2 H s + 11 0.266831 1 O dxy 17 0.245027 2 H s + 2 -0.225135 1 O s 3 -0.185986 1 O px + 7 0.177863 1 O px 4 -0.172105 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.100590D+00 Symmetry=a' + MO Center= 1.7D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.182682 1 O s 16 1.069117 2 H s + 2 -0.705567 1 O s 17 -0.673901 2 H s + 8 0.488035 1 O py 19 -0.365442 3 H s + 7 -0.359315 1 O px 15 -0.317745 1 O dzz + 18 0.246513 3 H s 11 -0.202553 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.144401D+00 Symmetry=a' + MO Center= -4.8D-01, -2.5D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.558852 1 O s 3 0.784444 1 O px + 2 -0.725315 1 O s 7 -0.564773 1 O px + 16 -0.453962 2 H s 13 -0.320914 1 O dyy + 10 -0.297062 1 O dxx 15 -0.216652 1 O dzz + 8 -0.165578 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166363D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038886 1 O pz 5 0.959143 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363342D+00 Symmetry=a' + MO Center= -9.8D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.427991 1 O py 4 -1.004253 1 O py + 17 0.934087 2 H s 6 -0.586524 1 O s + 19 -0.470151 3 H s 2 0.238616 1 O s + 16 -0.162524 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445797D+00 Symmetry=a' + MO Center= 3.8D-01, -8.7D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028880 1 O s 2 -1.252572 1 O s + 7 1.200735 1 O px 17 -0.851653 2 H s + 13 -0.604096 1 O dyy 3 -0.593661 1 O px + 18 -0.424436 3 H s 10 -0.386691 1 O dxx + 16 -0.333608 2 H s 19 -0.332052 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.036160D+00 Symmetry=a' + MO Center= -1.6D-01, -8.0D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988852 1 O dxx 13 -0.650958 1 O dyy + 15 -0.289839 1 O dzz 6 -0.158301 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053742D+00 Symmetry=a" + MO Center= -1.3D-01, -7.3D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.562165 1 O dyz 12 -0.747319 1 O dxz + + + center of mass + -------------- + x = -0.08732571 y = -0.13197234 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.112901158724 -0.802488831373 0.000000000000 + -0.802488831373 2.940060340081 0.000000000000 + 0.000000000000 0.000000000000 8.052961498805 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.920082 0.000000 0.253065 + 1 0 1 0 0.072937 0.000000 -1.110174 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.348103 0.000000 2.635597 + 2 1 1 0 0.095982 0.000000 0.714574 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011043 0.000000 5.186482 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.540691 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.230429 -0.158596 0.000000 -0.078282 -0.104688 0.000000 + 2 H 0.967081 -1.497516 0.000000 -0.000094 0.000040 0.000000 + 3 H 1.129412 1.656112 0.000000 0.078375 0.104648 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00628 1.7 + ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.13074 + 3 Bend HOH 3 1 2 101.34518 0.00004 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.34518 0.00004 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.7s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698056979 3.26D-04 1.29D-04 1.7 + 2 -75.9698057066 7.75D-06 2.98D-06 1.7 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805706631 + One-electron energy = -121.369573624038 + Two-electron energy = 37.102030107395 + Nuclear repulsion energy = 8.297737810013 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3040 + 3 -0.6529 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4459 + 14 2.0361 + 15 2.0538 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304045D+00 Symmetry=a' + MO Center= 3.5D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470500 1 O s + 1 -0.212612 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529342D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465484 1 O py 8 0.300167 1 O py + 16 -0.254583 2 H s 3 -0.199473 1 O px + 6 0.174319 1 O s 18 0.158785 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478897D-01 Symmetry=a' + MO Center= -5.1D-02, 4.8D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501301 1 O px 7 0.378016 1 O px + 6 -0.265203 1 O s 18 0.202237 3 H s + 19 0.189215 3 H s 4 0.152293 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951894D-01 Symmetry=a" + MO Center= -1.0D-01, -8.8D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645019 1 O pz 9 0.505774 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659083D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091606 3 H s 6 0.993771 1 O s + 17 -0.558485 2 H s 7 0.473620 1 O px + 8 0.266991 1 O py 3 0.251029 1 O px + 4 0.176410 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.772512D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630608 2 H s 6 -0.716190 1 O s + 8 0.707327 1 O py 19 -0.691865 3 H s + 4 0.318313 1 O py 7 -0.233444 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342926D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163107 3 H s 18 1.124243 3 H s + 6 0.561157 1 O s 16 -0.294181 2 H s + 11 0.266898 1 O dxy 17 0.245453 2 H s + 2 -0.225050 1 O s 3 -0.185928 1 O px + 7 0.177990 1 O px 4 -0.172036 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.100558D+00 Symmetry=a' + MO Center= 1.7D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.183368 1 O s 16 1.069018 2 H s + 2 -0.705792 1 O s 17 -0.674249 2 H s + 8 0.487731 1 O py 19 -0.365792 3 H s + 7 -0.358776 1 O px 15 -0.317837 1 O dzz + 18 0.246932 3 H s 11 -0.202449 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.144365D+00 Symmetry=a' + MO Center= -4.8D-01, -2.5D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.559017 1 O s 3 0.784460 1 O px + 2 -0.725497 1 O s 7 -0.564863 1 O px + 16 -0.453631 2 H s 13 -0.320916 1 O dyy + 10 -0.297162 1 O dxx 15 -0.216732 1 O dzz + 8 -0.165370 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038888 1 O pz 5 0.959140 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363292D+00 Symmetry=a' + MO Center= -9.9D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.427916 1 O py 4 -1.004226 1 O py + 17 0.934120 2 H s 6 -0.586939 1 O s + 19 -0.470133 3 H s 2 0.238788 1 O s + 16 -0.162423 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445903D+00 Symmetry=a' + MO Center= 3.8D-01, -8.7D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028222 1 O s 2 -1.252264 1 O s + 7 1.200976 1 O px 17 -0.851144 2 H s + 13 -0.604042 1 O dyy 3 -0.593656 1 O px + 18 -0.424700 3 H s 10 -0.386758 1 O dxx + 16 -0.333980 2 H s 19 -0.331983 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.036116D+00 Symmetry=a' + MO Center= -1.6D-01, -8.0D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988730 1 O dxx 13 -0.651333 1 O dyy + 15 -0.289383 1 O dzz 6 -0.158166 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053760D+00 Symmetry=a" + MO Center= -1.3D-01, -7.3D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.561857 1 O dyz 12 -0.747962 1 O dxz + + + center of mass + -------------- + x = -0.08753488 y = -0.13194684 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.111557765178 -0.802377282860 0.000000000000 + -0.802377282860 2.941772960236 0.000000000000 + 0.000000000000 0.000000000000 8.053330725414 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.920256 0.000000 0.251306 + 1 0 1 0 0.072881 0.000000 -1.109959 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347879 0.000000 2.637038 + 2 1 1 0 0.095883 0.000000 0.714659 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011969 0.000000 5.185105 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.540762 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.7D-08 hess= 2.2D-08 energy= -75.969806 mode=accept + new step= 1.00 predicted energy= -75.969806 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12207056 -0.08390932 0.00000000 + 2 H 1.0000 0.51184621 -0.79235072 0.00000000 + 3 H 1.0000 0.59770357 0.87626004 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378100 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2513058022 -1.1099593747 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + The SCF is already converged + + Total SCF energy = -75.969805706631 + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.230680 -0.158566 0.000000 -0.078411 -0.104604 0.000000 + 2 H 0.967249 -1.497326 0.000000 -0.000002 -0.000000 0.000000 + 3 H 1.129496 1.655891 0.000000 0.078413 0.104604 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 1.8 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 1.8 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12207056 -0.08390932 0.00000000 + 2 H 1.0000 0.51184621 -0.79235072 0.00000000 + 3 H 1.0000 0.59770357 0.87626004 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378100 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2513058022 -1.1099593747 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.24935 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.32125 -6.67875 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79647 | 0.95065 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = user + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 OH1 2 OH2 3 HOH + + Variables with the same non-blank name are constrained to be equal + + + Number of frozen variables = 1 + Frozen variables = 2 + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H1 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379250 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.9s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9114937246 4.50D-01 1.85D-01 1.8 + 2 -75.9255746442 1.85D-01 9.86D-02 1.8 + 3 -75.9278671601 1.19D-02 4.57D-03 1.8 + 4 -75.9278877726 1.17D-04 6.55D-05 1.8 + 5 -75.9278877753 4.29D-06 1.97D-06 1.8 + + + Final RHF results + ------------------ + + Total SCF energy = -75.927887775287 + One-electron energy = -119.592298808721 + Two-electron energy = 36.336173108475 + Nuclear repulsion energy = 7.328237924958 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.6012 + 2 -1.2501 + 3 -0.5989 + 4 -0.5216 + 5 -0.4882 + 6 0.1453 + 7 0.2280 + 8 0.9418 + 9 0.9530 + 10 1.1327 + 11 1.1677 + 12 1.3621 + 13 1.4022 + 14 2.0765 + 15 2.0800 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.250097D+00 Symmetry=a' + MO Center= -3.4D-02, -2.7D-07, 0.0D+00, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511379 1 O s 2 0.490735 1 O s + 1 -0.217990 1 O s + + Vector 3 Occ=2.000000D+00 E=-5.988839D-01 Symmetry=a' + MO Center= 1.3D-01, 5.7D-07, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.470700 1 O py 8 0.335312 1 O py + 16 -0.206756 2 H s 18 0.206756 3 H s + 17 -0.171527 2 H s 19 0.171527 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.215883D-01 Symmetry=a' + MO Center= -6.1D-02, 8.5D-07, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.530124 1 O px 7 0.405236 1 O px + 6 -0.258526 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.882243D-01 Symmetry=a" + MO Center= -1.3D-01, 5.0D-08, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649345 1 O pz 9 0.501330 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.452812D-01 Symmetry=a' + MO Center= 5.6D-01, -6.1D-06, 0.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.922166 1 O s 17 -0.822333 2 H s + 19 -0.822328 3 H s 7 0.498957 1 O px + 3 0.300246 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.280095D-01 Symmetry=a' + MO Center= 5.4D-01, 5.0D-06, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.973820 2 H s 19 -0.973824 3 H s + 8 0.721685 1 O py 4 0.392560 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.418223D-01 Symmetry=a' + MO Center= 6.0D-01, -4.9D-05, 0.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.818493 2 H s 18 0.818449 3 H s + 6 0.776887 1 O s 17 -0.770763 2 H s + 19 -0.770717 3 H s 2 -0.344766 1 O s + 3 -0.306889 1 O px 15 -0.186019 1 O dzz + + Vector 9 Occ=0.000000D+00 E= 9.530188D-01 Symmetry=a' + MO Center= 4.5D-01, 4.9D-05, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.886054 2 H s 19 0.886094 3 H s + 16 0.835914 2 H s 18 -0.835956 3 H s + 11 -0.339140 1 O dxy 4 0.268009 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.132664D+00 Symmetry=a' + MO Center= -6.3D-01, -3.5D-07, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.112032 1 O s 2 -1.063369 1 O s + 3 0.646814 1 O px 7 -0.566727 1 O px + 10 -0.380566 1 O dxx 13 -0.372380 1 O dyy + 15 -0.364923 1 O dzz 17 -0.259808 2 H s + 19 -0.259807 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.167741D+00 Symmetry=a" + MO Center= -1.4D-01, -1.0D-08, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.041170 1 O pz 5 0.956241 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.362147D+00 Symmetry=a' + MO Center= -2.7D-01, -6.6D-07, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.420889 1 O py 4 -0.974140 1 O py + 17 0.428749 2 H s 19 -0.428747 3 H s + 11 -0.247934 1 O dxy 16 0.151423 2 H s + 18 -0.151421 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.402187D+00 Symmetry=a' + MO Center= 3.8D-01, 1.1D-06, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.478930 1 O s 2 -1.111258 1 O s + 7 1.111847 1 O px 3 -0.689734 1 O px + 13 -0.560196 1 O dyy 17 -0.430085 2 H s + 19 -0.430087 3 H s 10 -0.335463 1 O dxx + 16 -0.329647 2 H s 18 -0.329648 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.076462D+00 Symmetry=a' + MO Center= -1.8D-01, -2.0D-08, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.009239 1 O dxx 13 -0.555854 1 O dyy + 15 -0.409762 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.079961D+00 Symmetry=a" + MO Center= -1.4D-01, -3.3D-08, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 1 O dyz + + + center of mass + -------------- + x = -0.11740896 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.784073987188 0.000000000000 0.000000000000 + 0.000000000000 3.180293791169 0.000000000000 + 0.000000000000 0.000000000000 9.964367778357 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 + 2 H 1 0.61 0.37 0.25 + 3 H 1 0.61 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.892668 0.000000 0.000000 + 1 0 1 0 -0.000005 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.549773 0.000000 2.842612 + 2 1 1 0 -0.000003 0.000000 -0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.543325 0.000000 6.731401 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.718032 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.266581 -0.000000 0.000000 -0.135501 0.000000 0.000000 + 2 H 1.066323 -1.834585 0.000000 0.067751 -0.113167 0.000000 + 3 H1 1.066323 1.834585 0.000000 0.067751 0.113166 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 2.0 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 1.20000 0.13138 + 2*Stretch OH2 3 1 1.20000 0.13138 + 3 Bend HOH 3 1 2 108.00000 0.01405 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 1.20000 0.13138 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 108.00000 0.01405 + + Restricting large step in mode 1 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.0s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9563152249 2.79D-01 1.06D-01 2.0 + 2 -75.9617717126 9.96D-02 5.08D-02 2.0 + 3 -75.9625364995 6.82D-03 2.66D-03 2.0 + 4 -75.9625416833 2.77D-05 1.40D-05 2.0 + + + Final RHF results + ------------------ + + Total SCF energy = -75.962541683283 + One-electron energy = -120.645755051302 + Two-electron energy = 36.779488767377 + Nuclear repulsion energy = 7.903724600642 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5936 + 2 -1.2825 + 3 -0.6256 + 4 -0.5474 + 5 -0.4943 + 6 0.1631 + 7 0.2560 + 8 0.9334 + 9 1.0391 + 10 1.1310 + 11 1.1650 + 12 1.3466 + 13 1.4545 + 14 2.0427 + 15 2.0667 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.282468D+00 Symmetry=a' + MO Center= -1.1D-02, -9.3D-02, 0.0D+00, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.490473 1 O s 2 0.483812 1 O s + 1 -0.214597 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.255617D-01 Symmetry=a' + MO Center= 7.6D-02, -6.2D-02, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467984 1 O py 8 0.315438 1 O py + 16 -0.246684 2 H s 3 -0.164935 1 O px + 17 -0.163486 2 H s 18 0.162871 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.474474D-01 Symmetry=a' + MO Center= -7.0D-02, 5.9D-02, 0.0D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.502891 1 O px 7 0.378315 1 O px + 6 -0.270062 1 O s 18 0.198693 3 H s + 19 0.187609 3 H s 2 -0.152031 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.942733D-01 Symmetry=a" + MO Center= -1.4D-01, -6.0D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647031 1 O pz 9 0.503689 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.631210D-01 Symmetry=a' + MO Center= 6.1D-01, 4.2D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.038692 3 H s 6 0.977095 1 O s + 17 -0.626167 2 H s 7 0.505738 1 O px + 3 0.275734 1 O px 8 0.202842 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.560377D-01 Symmetry=a' + MO Center= 6.2D-01, -5.3D-01, 0.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.414480 2 H s 19 -0.755100 3 H s + 8 0.703300 1 O py 6 -0.474111 1 O s + 4 0.350408 1 O py 7 -0.186933 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.333521D-01 Symmetry=a' + MO Center= 4.6D-01, 6.8D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.151533 3 H s 18 1.091719 3 H s + 6 0.463055 1 O s 16 -0.414331 2 H s + 17 0.408587 2 H s 11 0.294879 1 O dxy + 2 -0.188981 1 O s 4 -0.177018 1 O py + 3 -0.153040 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.039063D+00 Symmetry=a' + MO Center= 4.7D-01, -4.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.101203 2 H s 17 -0.889372 2 H s + 6 0.870281 1 O s 2 -0.475738 1 O s + 18 0.367592 3 H s 19 -0.364360 3 H s + 3 -0.303039 1 O px 8 0.236728 1 O py + 15 -0.237577 1 O dzz 11 -0.178962 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.131016D+00 Symmetry=a' + MO Center= -6.5D-01, -5.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.972767 1 O s 2 -0.985073 1 O s + 3 0.699770 1 O px 7 -0.598425 1 O px + 10 -0.365837 1 O dxx 13 -0.357547 1 O dyy + 15 -0.333305 1 O dzz 19 -0.202717 3 H s + 17 -0.178558 2 H s + + Vector 11 Occ=0.000000D+00 E= 1.165040D+00 Symmetry=a" + MO Center= -1.5D-01, -5.7D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039901 1 O pz 5 0.957804 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.346638D+00 Symmetry=a' + MO Center= -2.0D-01, -1.4D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.433496 1 O py 4 -0.996717 1 O py + 17 0.737986 2 H s 19 -0.473081 3 H s + 6 -0.379321 1 O s + + Vector 13 Occ=0.000000D+00 E= 1.454526D+00 Symmetry=a' + MO Center= 3.3D-01, -3.9D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.738585 1 O s 7 1.213057 1 O px + 2 -1.159917 1 O s 17 -0.636732 2 H s + 3 -0.630430 1 O px 13 -0.582962 1 O dyy + 18 -0.439555 3 H s 10 -0.386863 1 O dxx + 16 -0.383828 2 H s 19 -0.347660 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.042679D+00 Symmetry=a' + MO Center= -1.9D-01, -5.5D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.974964 1 O dxx 13 -0.691817 1 O dyy + 15 -0.243060 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.066750D+00 Symmetry=a" + MO Center= -1.6D-01, -4.9D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.603796 1 O dyz 12 -0.653569 1 O dxz + + + center of mass + -------------- + x = -0.13896093 y = -0.09028759 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.282475541849 -0.530741740759 0.000000000000 + -0.530741740759 3.371668710375 0.000000000000 + 0.000000000000 0.000000000000 8.654144252224 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 + 2 H 1 0.58 0.43 0.15 + 3 H 1 0.63 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.947182 0.000000 -0.181299 + 1 0 1 0 0.043204 0.000000 -0.759515 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.364742 0.000000 3.017276 + 2 1 1 0 0.042806 0.000000 0.501060 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.069206 0.000000 5.294481 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.609124 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill + new step= 2.43 predicted energy= -75.980915 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14895183 -0.14356387 0.00000000 + 2 H 1.0000 0.50678580 -0.62599141 0.00000000 + 3 H1 1.0000 0.62964526 0.76955528 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1058179255 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1042818253 -1.8990746584 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.1s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9105778371 5.68D-01 2.21D-01 2.0 + 2 -75.9308017930 1.90D-01 9.41D-02 2.0 + 3 -75.9334884917 1.18D-02 5.82D-03 2.0 + 4 -75.9335052995 6.84D-05 3.09D-05 2.0 + + + Final RHF results + ------------------ + + Total SCF energy = -75.933505299515 + One-electron energy = -122.681544352440 + Two-electron energy = 37.642221127401 + Nuclear repulsion energy = 9.105817925524 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5754 + 2 -1.3672 + 3 -0.6753 + 4 -0.5736 + 5 -0.5069 + 6 0.1605 + 7 0.3009 + 8 0.9040 + 9 1.1117 + 10 1.1618 + 11 1.2397 + 12 1.4384 + 13 1.5049 + 14 1.9957 + 15 2.0329 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.367208D+00 Symmetry=a' + MO Center= 7.0D-02, -2.2D-01, 0.0D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.472251 1 O s 6 0.418979 1 O s + 1 -0.208278 1 O s 16 0.192100 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.753233D-01 Symmetry=a' + MO Center= -8.8D-02, -6.9D-02, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.400029 1 O py 3 0.365221 1 O px + 6 -0.307657 1 O s 16 0.267366 2 H s + 8 -0.236287 1 O py 7 0.196183 1 O px + + Vector 4 Occ=2.000000D+00 E=-5.736438D-01 Symmetry=a' + MO Center= 6.8D-03, 4.2D-02, 0.0D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.392405 1 O px 4 0.306113 1 O py + 7 0.299009 1 O px 18 0.242129 3 H s + 8 0.226690 1 O py 6 -0.224835 1 O s + 19 0.222444 3 H s + + Vector 5 Occ=2.000000D+00 E=-5.069295D-01 Symmetry=a" + MO Center= -1.3D-01, -1.5D-01, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646387 1 O pz 9 0.503936 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.605254D-01 Symmetry=a' + MO Center= 6.5D-01, 5.1D-01, 0.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.095422 3 H s 6 -0.964047 1 O s + 17 0.489435 2 H s 7 -0.453409 1 O px + 8 -0.351045 1 O py 4 -0.234617 1 O py + 3 -0.226510 1 O px + + Vector 7 Occ=0.000000D+00 E= 3.009376D-01 Symmetry=a' + MO Center= 7.7D-01, -7.0D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.006059 2 H s 6 -1.080699 1 O s + 19 -0.754044 3 H s 8 0.641316 1 O py + 7 -0.341832 1 O px 4 0.269744 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.039655D-01 Symmetry=a' + MO Center= 4.6D-01, 6.5D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.167085 3 H s 18 1.063025 3 H s + 6 0.672939 1 O s 16 -0.398346 2 H s + 7 0.363699 1 O px 11 0.230317 1 O dxy + 2 -0.214601 1 O s 3 -0.212790 1 O px + 17 0.189757 2 H s 8 -0.188041 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.111748D+00 Symmetry=a' + MO Center= -5.7D-01, 7.3D-02, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.804388 1 O s 2 -0.993607 1 O s + 7 -0.732153 1 O px 3 0.536024 1 O px + 19 -0.403378 3 H s 16 0.386336 2 H s + 15 -0.374747 1 O dzz 10 -0.353094 1 O dxx + 8 0.345491 1 O py 13 -0.325413 1 O dyy + + Vector 10 Occ=0.000000D+00 E= 1.161846D+00 Symmetry=a" + MO Center= -1.5D-01, -1.4D-01, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039712 1 O pz 5 0.958117 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.239694D+00 Symmetry=a' + MO Center= -1.0D-01, -3.3D-01, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.093636 1 O py 16 0.791898 2 H s + 3 -0.556100 1 O px 4 -0.542588 1 O py + 19 -0.505863 3 H s 6 -0.490911 1 O s + 17 0.211466 2 H s 11 -0.201810 1 O dxy + 18 0.197870 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.438380D+00 Symmetry=a' + MO Center= 2.3D-01, -5.1D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.362848 1 O s 17 -1.359656 2 H s + 8 -0.963914 1 O py 4 0.802652 1 O py + 2 -0.659661 1 O s 16 0.636698 2 H s + 3 -0.443696 1 O px 7 0.343346 1 O px + 19 0.332318 3 H s 15 -0.302924 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.504872D+00 Symmetry=a' + MO Center= 2.3D-01, -7.2D-02, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.157878 1 O s 7 1.336597 1 O px + 2 -1.176542 1 O s 17 -0.991185 2 H s + 18 -0.577258 3 H s 16 -0.544472 2 H s + 13 -0.519572 1 O dyy 10 -0.498096 1 O dxx + 3 -0.430781 1 O px 4 -0.218114 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.995712D+00 Symmetry=a' + MO Center= -1.7D-01, -1.4D-01, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.863421 1 O dyy 10 0.812082 1 O dxx + 11 0.427071 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.032879D+00 Symmetry=a" + MO Center= -1.7D-01, -1.3D-01, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.403698 1 O dxz 14 -1.012781 1 O dyz + + + center of mass + -------------- + x = -0.12980550 y = -0.22575322 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.801067221513 -1.295779517946 0.000000000000 + -1.295779517946 3.314985308948 0.000000000000 + 0.000000000000 0.000000000000 7.116052530461 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 + 2 H 1 0.57 0.54 0.03 + 3 H 1 0.65 0.38 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.981336 0.000000 -0.104282 + 1 0 1 0 0.135917 0.000000 -1.899075 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.111853 0.000000 2.966762 + 2 1 1 0 0.116975 0.000000 1.208363 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.629046 0.000000 4.103029 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.431132 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.281478 -0.271296 0.000000 0.089009 -0.259840 0.000000 + 2 H 0.957686 -1.182952 0.000000 -0.186925 0.184932 0.000000 + 3 H1 1.189857 1.454249 0.000000 0.097916 0.074908 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.93350530 -5.6D-03 0.26016 0.15127 0.27766 0.66571 2.2 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26016 + 2*Stretch OH2 3 1 1.20000 0.12053 + 3 Bend HOH 3 1 2 85.88848 -0.03109 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26016 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 85.88848 -0.03109 + + Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.96 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.2s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9578610162 3.92D-01 1.62D-01 2.2 + 2 -75.9673445867 1.29D-01 6.28D-02 2.2 + 3 -75.9685803161 8.66D-03 5.51D-03 2.2 + 4 -75.9685925471 7.02D-05 3.50D-05 2.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968592547138 + One-electron energy = -121.283802601818 + Two-electron energy = 37.050445011633 + Nuclear repulsion energy = 8.264765043047 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5877 + 2 -1.3057 + 3 -0.6431 + 4 -0.5571 + 5 -0.4978 + 6 0.1651 + 7 0.2731 + 8 0.9243 + 9 1.0998 + 10 1.1384 + 11 1.1641 + 12 1.3533 + 13 1.4746 + 14 2.0249 + 15 2.0563 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305738D+00 Symmetry=a' + MO Center= 1.3D-02, -1.4D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480028 1 O s 6 0.472148 1 O s + 1 -0.212449 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.431196D-01 Symmetry=a' + MO Center= 2.9D-02, -6.7D-02, 0.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.454131 1 O py 8 0.294030 1 O py + 16 -0.258341 2 H s 3 -0.237514 1 O px + 6 0.190301 1 O s 17 -0.150269 2 H s + + Vector 4 Occ=2.000000D+00 E=-5.570511D-01 Symmetry=a' + MO Center= -5.1D-02, 6.4D-02, 0.0D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.475070 1 O px 7 0.356946 1 O px + 6 -0.261235 1 O s 18 0.216675 3 H s + 19 0.201473 3 H s 4 0.192318 1 O py + 2 -0.150345 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.978272D-01 Symmetry=a" + MO Center= -1.4D-01, -8.8D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646130 1 O pz 9 0.504545 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650660D-01 Symmetry=a' + MO Center= 6.3D-01, 5.0D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.083343 3 H s 6 -0.973486 1 O s + 17 0.550773 2 H s 7 -0.491177 1 O px + 8 -0.268738 1 O py 3 -0.258597 1 O px + 4 -0.178862 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.730503D-01 Symmetry=a' + MO Center= 6.7D-01, -6.5D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.618692 2 H s 19 -0.706687 3 H s + 6 -0.695102 1 O s 8 0.685434 1 O py + 4 0.320346 1 O py 7 -0.251553 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.242903D-01 Symmetry=a' + MO Center= 4.6D-01, 6.8D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.159833 3 H s 18 1.086393 3 H s + 6 0.535901 1 O s 16 -0.403070 2 H s + 17 0.339906 2 H s 11 0.276843 1 O dxy + 7 0.208470 1 O px 2 -0.204987 1 O s + 3 -0.172139 1 O px 4 -0.151313 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.099848D+00 Symmetry=a' + MO Center= 1.6D-01, -1.7D-01, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.484842 1 O s 16 0.987566 2 H s + 2 -0.832947 1 O s 17 -0.710057 2 H s + 19 -0.448570 3 H s 8 0.428175 1 O py + 15 -0.361269 1 O dzz 18 0.319574 3 H s + 7 -0.308943 1 O px 10 -0.221066 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.138358D+00 Symmetry=a' + MO Center= -4.6D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.449622 1 O s 3 0.792593 1 O px + 2 -0.677790 1 O s 7 -0.546682 1 O px + 16 -0.493981 2 H s 13 -0.302495 1 O dyy + 10 -0.298219 1 O dxx 15 -0.195228 1 O dzz + 8 -0.185837 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.164139D+00 Symmetry=a" + MO Center= -1.5D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039435 1 O pz 5 0.958398 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.353339D+00 Symmetry=a' + MO Center= -1.1D-01, -2.6D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.399036 1 O py 4 -0.997672 1 O py + 17 0.950056 2 H s 6 -0.649210 1 O s + 19 -0.475399 3 H s 2 0.266473 1 O s + 16 -0.165406 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.474559D+00 Symmetry=a' + MO Center= 3.1D-01, -5.8D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.898876 1 O s 7 1.261231 1 O px + 2 -1.186124 1 O s 17 -0.768237 2 H s + 3 -0.586509 1 O px 13 -0.580103 1 O dyy + 18 -0.487516 3 H s 10 -0.417044 1 O dxx + 16 -0.414339 2 H s 19 -0.299744 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.024942D+00 Symmetry=a' + MO Center= -1.9D-01, -8.2D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.943316 1 O dxx 13 -0.750422 1 O dyy + 11 0.173253 1 O dxy 15 -0.161338 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.056270D+00 Symmetry=a" + MO Center= -1.6D-01, -7.2D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.430678 1 O dyz 12 -0.975453 1 O dxz + + + center of mass + -------------- + x = -0.13725841 y = -0.13300310 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.705076768100 -0.808287003402 0.000000000000 + -0.808287003402 3.363932097526 0.000000000000 + 0.000000000000 0.000000000000 8.069008865626 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 + 2 H 1 0.56 0.46 0.10 + 3 H 1 0.63 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.961859 0.000000 -0.166977 + 1 0 1 0 0.066368 0.000000 -1.118845 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.281252 0.000000 3.010583 + 2 1 1 0 0.076820 0.000000 0.762884 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.268685 0.000000 4.783600 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.549358 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill + new step= 0.85 predicted energy= -75.969276 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.15396127 -0.09149684 0.00000000 + 2 H 1.0000 0.52966745 -0.74093865 0.00000000 + 3 H1 1.0000 0.61177304 0.83243550 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3533509958 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1705471118 -1.2103277101 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.3s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9679909855 4.22D-02 1.73D-02 2.2 + 2 -75.9681215087 9.26D-04 5.23D-04 2.2 + 3 -75.9681216295 6.38D-06 2.97D-06 2.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968121629531 + One-electron energy = -121.436189982204 + Two-electron energy = 37.114717356916 + Nuclear repulsion energy = 8.353350995757 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5864 + 2 -1.3119 + 3 -0.6469 + 4 -0.5593 + 5 -0.4988 + 6 0.1650 + 7 0.2767 + 8 0.9218 + 9 1.1087 + 10 1.1457 + 11 1.1639 + 12 1.3569 + 13 1.4795 + 14 2.0207 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.311897D+00 Symmetry=a' + MO Center= 1.8D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.479139 1 O s 6 0.467141 1 O s + 1 -0.211933 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.469396D-01 Symmetry=a' + MO Center= 1.6D-02, -6.7D-02, 0.0D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.449228 1 O py 8 0.287969 1 O py + 16 -0.260301 2 H s 3 -0.254658 1 O px + 6 0.205186 1 O s + + Vector 4 Occ=2.000000D+00 E=-5.593294D-01 Symmetry=a' + MO Center= -4.5D-02, 6.3D-02, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.466467 1 O px 7 0.350594 1 O px + 6 -0.258032 1 O s 18 0.220568 3 H s + 4 0.207197 1 O py 19 0.204562 3 H s + 8 0.159295 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.988100D-01 Symmetry=a" + MO Center= -1.4D-01, -9.5D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646030 1 O pz 9 0.504620 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650143D-01 Symmetry=a' + MO Center= 6.3D-01, 5.1D-01, 0.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.088663 3 H s 6 -0.971644 1 O s + 17 0.538062 2 H s 7 -0.487569 1 O px + 8 -0.281269 1 O py 3 -0.254820 1 O px + 4 -0.187211 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.766621D-01 Symmetry=a' + MO Center= 6.8D-01, -6.7D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.663824 2 H s 6 -0.742203 1 O s + 19 -0.703710 3 H s 8 0.680216 1 O py + 4 0.313622 1 O py 7 -0.265004 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.218354D-01 Symmetry=a' + MO Center= 4.6D-01, 6.7D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.161321 3 H s 18 1.083729 3 H s + 6 0.551648 1 O s 16 -0.403232 2 H s + 17 0.325261 2 H s 11 0.271957 1 O dxy + 7 0.225222 1 O px 2 -0.207231 1 O s + 3 -0.176328 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.108685D+00 Symmetry=a' + MO Center= -7.1D-02, -2.8D-02, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.754324 1 O s 2 -0.966055 1 O s + 16 0.842267 2 H s 17 -0.618474 2 H s + 19 -0.454307 3 H s 7 -0.443842 1 O px + 8 0.422076 1 O py 15 -0.397856 1 O dzz + 18 0.283735 3 H s 10 -0.281648 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145724D+00 Symmetry=a' + MO Center= -2.6D-01, -3.8D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.069921 1 O s 3 0.783788 1 O px + 16 -0.702972 2 H s 2 -0.457885 1 O s + 7 -0.455191 1 O px 8 -0.326763 1 O py + 13 -0.247599 1 O dyy 10 -0.240384 1 O dxx + 17 0.228862 2 H s 18 -0.180720 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.163871D+00 Symmetry=a" + MO Center= -1.5D-01, -9.1D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039389 1 O pz 5 0.958460 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.356878D+00 Symmetry=a' + MO Center= -8.5D-02, -2.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.378546 1 O py 17 1.003931 2 H s + 4 -0.993536 1 O py 6 -0.719083 1 O s + 19 -0.471389 3 H s 2 0.300556 1 O s + 16 -0.212240 2 H s 7 -0.165571 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.479538D+00 Symmetry=a' + MO Center= 3.0D-01, -6.2D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.933045 1 O s 7 1.273738 1 O px + 2 -1.189374 1 O s 17 -0.797761 2 H s + 3 -0.574166 1 O px 13 -0.576509 1 O dyy + 18 -0.499735 3 H s 10 -0.425880 1 O dxx + 16 -0.424947 2 H s 19 -0.286794 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.020671D+00 Symmetry=a' + MO Center= -1.9D-01, -8.8D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931892 1 O dxx 13 -0.766349 1 O dyy + 11 0.198589 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.053661D+00 Symmetry=a" + MO Center= -1.6D-01, -7.9D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.379913 1 O dyz 12 -1.045906 1 O dxz + + + center of mass + -------------- + x = -0.13768281 y = -0.14387817 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.575093079886 -0.868252405171 0.000000000000 + -0.868252405171 3.369211462819 0.000000000000 + 0.000000000000 0.000000000000 7.944304542705 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.64 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.965609 0.000000 -0.170547 + 1 0 1 0 0.073415 0.000000 -1.210328 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.260437 0.000000 3.015573 + 2 1 1 0 0.081491 0.000000 0.819582 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.318790 0.000000 4.674210 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535725 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.290945 -0.172904 0.000000 -0.090765 -0.108572 0.000000 + 2 H 1.000926 -1.400171 0.000000 0.001400 0.018016 0.000000 + 3 H1 1.156083 1.573075 0.000000 0.089365 0.090556 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.96812163 -3.5D-02 0.01323 0.01008 0.09366 0.22504 2.4 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01139 + 2*Stretch OH2 3 1 1.20000 0.12675 + 3 Bend HOH 3 1 2 93.87978 -0.01323 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01139 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 93.87978 -0.01323 + + Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.4s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9687918826 1.10D-01 4.84D-02 2.4 + 2 -75.9696876636 6.33D-03 2.76D-03 2.4 + 3 -75.9696923804 3.58D-05 1.67D-05 2.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969692380392 + One-electron energy = -121.424079802956 + Two-electron energy = 37.129780954142 + Nuclear repulsion energy = 8.324606468422 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5809 + 2 -1.3047 + 3 -0.6565 + 4 -0.5455 + 5 -0.4946 + 6 0.1660 + 7 0.2791 + 8 0.9364 + 9 1.1031 + 10 1.1471 + 11 1.1670 + 12 1.3668 + 13 1.4387 + 14 2.0392 + 15 2.0524 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304711D+00 Symmetry=a' + MO Center= 4.2D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480315 1 O s 6 0.469047 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.565195D-01 Symmetry=a' + MO Center= 7.4D-02, -3.6D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467266 1 O py 8 0.300337 1 O py + 16 -0.254054 2 H s 3 -0.192938 1 O px + 6 0.173378 1 O s 18 0.162249 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.455470D-01 Symmetry=a' + MO Center= -4.9D-02, 4.3D-02, 0.0D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.506436 1 O px 7 0.382432 1 O px + 6 -0.265203 1 O s 18 0.199128 3 H s + 19 0.186655 3 H s + + Vector 5 Occ=2.000000D+00 E=-4.945689D-01 Symmetry=a" + MO Center= -9.6D-02, -8.9D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644663 1 O pz 9 0.506162 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660135D-01 Symmetry=a' + MO Center= 6.1D-01, 5.4D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.094922 3 H s 6 0.999035 1 O s + 17 -0.557521 2 H s 7 0.467578 1 O px + 8 0.268908 1 O py 3 0.248138 1 O px + 4 0.177251 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.790684D-01 Symmetry=a' + MO Center= 6.6D-01, -7.1D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.643057 2 H s 6 -0.731318 1 O s + 8 0.712570 1 O py 19 -0.687244 3 H s + 4 0.316203 1 O py 7 -0.230413 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.363739D-01 Symmetry=a' + MO Center= 4.9D-01, 7.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.164884 3 H s 18 1.134278 3 H s + 6 0.567193 1 O s 11 0.261848 1 O dxy + 16 -0.256599 2 H s 2 -0.230747 1 O s + 17 0.215971 2 H s 3 -0.189717 1 O px + 4 -0.176624 1 O py 7 0.168464 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.103078D+00 Symmetry=a' + MO Center= 1.4D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.139236 1 O s 16 1.073116 2 H s + 2 -0.692119 1 O s 17 -0.647527 2 H s + 8 0.509228 1 O py 7 -0.399302 1 O px + 19 -0.341117 3 H s 15 -0.311942 1 O dzz + 18 0.216464 3 H s 11 -0.209050 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.147096D+00 Symmetry=a' + MO Center= -4.6D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.544288 1 O s 3 0.782738 1 O px + 2 -0.710277 1 O s 7 -0.556052 1 O px + 16 -0.481419 2 H s 13 -0.320462 1 O dyy + 10 -0.289409 1 O dxx 15 -0.209980 1 O dzz + 8 -0.182890 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166978D+00 Symmetry=a" + MO Center= -1.1D-01, -8.5D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038712 1 O pz 5 0.959377 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.366837D+00 Symmetry=a' + MO Center= -9.0D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.432465 1 O py 4 -1.006147 1 O py + 17 0.929441 2 H s 6 -0.548609 1 O s + 19 -0.472647 3 H s 2 0.222848 1 O s + 16 -0.170733 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.438708D+00 Symmetry=a' + MO Center= 4.0D-01, -1.0D-01, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.075964 1 O s 2 -1.274525 1 O s + 7 1.183833 1 O px 17 -0.890274 2 H s + 13 -0.606993 1 O dyy 3 -0.593905 1 O px + 18 -0.405835 3 H s 10 -0.382994 1 O dxx + 19 -0.335170 3 H s 16 -0.306683 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.039193D+00 Symmetry=a' + MO Center= -1.5D-01, -8.1D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.996461 1 O dxx 13 -0.625397 1 O dyy + 15 -0.320415 1 O dzz 6 -0.166608 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052447D+00 Symmetry=a" + MO Center= -1.2D-01, -7.4D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.581093 1 O dyz 12 -0.706434 1 O dxz + + + center of mass + -------------- + x = -0.07289151 y = -0.13394497 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.202024675864 -0.811136854835 0.000000000000 + -0.811136854835 2.823153182291 0.000000000000 + 0.000000000000 0.000000000000 8.025177858155 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.908444 0.000000 0.374488 + 1 0 1 0 0.077017 0.000000 -1.126768 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.363343 0.000000 2.538821 + 2 1 1 0 0.102705 0.000000 0.709359 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.947519 0.000000 5.278325 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535796 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill + new step= 0.82 predicted energy= -75.969768 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12026064 -0.08617986 0.00000000 + 2 H 1.0000 0.50999166 -0.78913042 0.00000000 + 3 H1 1.0000 0.59774821 0.87531028 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3293341627 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2752475143 -1.1399942555 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697325850 1.90D-02 9.36D-03 2.4 + 2 -75.9697591411 3.35D-04 1.31D-04 2.4 + 3 -75.9697591561 2.64D-06 1.37D-06 2.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969759156070 + One-electron energy = -121.425722241446 + Two-electron energy = 37.126628922631 + Nuclear repulsion energy = 8.329334162744 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5820 + 2 -1.3060 + 3 -0.6548 + 4 -0.5481 + 5 -0.4954 + 6 0.1660 + 7 0.2786 + 8 0.9341 + 9 1.1044 + 10 1.1464 + 11 1.1664 + 12 1.3649 + 13 1.4460 + 14 2.0353 + 15 2.0528 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305970D+00 Symmetry=a' + MO Center= 3.8D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480151 1 O s 6 0.468758 1 O s + 1 -0.212464 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.548178D-01 Symmetry=a' + MO Center= 6.5D-02, -4.1D-02, 0.0D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465173 1 O py 8 0.298898 1 O py + 16 -0.255032 2 H s 3 -0.202340 1 O px + 6 0.177975 1 O s 18 0.158426 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.481260D-01 Symmetry=a' + MO Center= -5.0D-02, 4.6D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500813 1 O px 7 0.377650 1 O px + 6 -0.264804 1 O s 18 0.202569 3 H s + 19 0.189346 3 H s 4 0.154255 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.953605D-01 Symmetry=a" + MO Center= -1.0D-01, -9.0D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644925 1 O pz 9 0.505868 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660327D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.094304 3 H s 6 -0.994523 1 O s + 17 0.554377 2 H s 7 -0.471471 1 O px + 8 -0.271247 1 O py 3 -0.249369 1 O px + 4 -0.179100 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.786198D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.646030 2 H s 6 -0.733434 1 O s + 8 0.706926 1 O py 19 -0.688848 3 H s + 4 0.315888 1 O py 7 -0.236674 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.341070D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.162952 3 H s 18 1.124859 3 H s + 6 0.565562 1 O s 16 -0.290376 2 H s + 11 0.265242 1 O dxy 17 0.238092 2 H s + 2 -0.226147 1 O s 3 -0.187189 1 O px + 7 0.180675 1 O px 4 -0.171584 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.104371D+00 Symmetry=a' + MO Center= 1.2D-01, -2.0D-01, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254553 1 O s 16 1.039850 2 H s + 2 -0.744242 1 O s 17 -0.646328 2 H s + 8 0.499591 1 O py 7 -0.404464 1 O px + 19 -0.373237 3 H s 15 -0.329566 1 O dzz + 18 0.239770 3 H s 10 -0.216702 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.146447D+00 Symmetry=a' + MO Center= -4.4D-01, -2.9D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.483851 1 O s 3 0.784914 1 O px + 2 -0.677302 1 O s 7 -0.540621 1 O px + 16 -0.519156 2 H s 13 -0.312535 1 O dyy + 10 -0.283361 1 O dxx 8 -0.207595 1 O py + 15 -0.195130 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 1.166395D+00 Symmetry=a" + MO Center= -1.2D-01, -8.6D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038843 1 O pz 5 0.959201 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.364939D+00 Symmetry=a' + MO Center= -8.9D-02, -2.6D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.422868 1 O py 4 -1.004285 1 O py + 17 0.947932 2 H s 6 -0.596453 1 O s + 19 -0.469624 3 H s 2 0.244350 1 O s + 16 -0.178751 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.446020D+00 Symmetry=a' + MO Center= 3.8D-01, -9.2D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.050301 1 O s 2 -1.258954 1 O s + 7 1.201032 1 O px 17 -0.868802 2 H s + 13 -0.605053 1 O dyy 3 -0.590786 1 O px + 18 -0.424426 3 H s 10 -0.387427 1 O dxx + 16 -0.330853 2 H s 19 -0.329273 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035347D+00 Symmetry=a' + MO Center= -1.6D-01, -8.2D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988838 1 O dxx 13 -0.650409 1 O dyy + 15 -0.290145 1 O dzz 6 -0.159964 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052786D+00 Symmetry=a" + MO Center= -1.3D-01, -7.5D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.557286 1 O dyz 12 -0.757405 1 O dxz + + + center of mass + -------------- + x = -0.08468880 y = -0.13551725 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.092101044789 -0.819913881384 0.000000000000 + -0.819913881384 2.918920527665 0.000000000000 + 0.000000000000 0.000000000000 8.011021572454 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.918916 0.000000 0.275248 + 1 0 1 0 0.076016 0.000000 -1.139994 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.345059 0.000000 2.617931 + 2 1 1 0 0.098318 0.000000 0.727346 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.013210 0.000000 5.172010 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535674 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.227260 -0.162856 0.000000 -0.073223 -0.110458 0.000000 + 2 H 0.963744 -1.491240 0.000000 -0.005052 0.005674 0.000000 + 3 H1 1.129580 1.654097 0.000000 0.078275 0.104784 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.96975916 -1.6D-03 0.00760 0.00439 0.04728 0.08588 2.6 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 0.13079 + 3 Bend HOH 3 1 2 101.37004 -0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.37004 -0.00002 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.7s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697932838 9.23D-03 3.64D-03 2.6 + 2 -75.9697997652 3.53D-05 1.60D-05 2.6 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969799765235 + One-electron energy = -121.389649664421 + Two-electron energy = 37.110860488955 + Nuclear repulsion energy = 8.308989410231 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5824 + 2 -1.3047 + 3 -0.6536 + 4 -0.5480 + 5 -0.4952 + 6 0.1660 + 7 0.2777 + 8 0.9342 + 9 1.1020 + 10 1.1451 + 11 1.1664 + 12 1.3639 + 13 1.4459 + 14 2.0359 + 15 2.0534 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304720D+00 Symmetry=a' + MO Center= 3.6D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480312 1 O s 6 0.469880 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.536248D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465385 1 O py 8 0.299723 1 O py + 16 -0.254739 2 H s 3 -0.200426 1 O px + 6 0.175590 1 O s 18 0.158690 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.479523D-01 Symmetry=a' + MO Center= -5.0D-02, 4.7D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501182 1 O px 7 0.377928 1 O px + 6 -0.265055 1 O s 18 0.202326 3 H s + 19 0.189238 3 H s 4 0.152917 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.952434D-01 Symmetry=a" + MO Center= -1.0D-01, -8.9D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644982 1 O pz 9 0.505811 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659539D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.092593 3 H s 6 0.994089 1 O s + 17 -0.557032 2 H s 7 0.472810 1 O px + 8 0.268507 1 O py 3 0.250418 1 O px + 4 0.177366 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.777499D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.636117 2 H s 6 -0.722362 1 O s + 8 0.707243 1 O py 19 -0.690747 3 H s + 4 0.317449 1 O py 7 -0.234557 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342491D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163075 3 H s 18 1.124561 3 H s + 6 0.562778 1 O s 16 -0.292488 2 H s + 11 0.266274 1 O dxy 17 0.242583 2 H s + 2 -0.225498 1 O s 3 -0.186411 1 O px + 7 0.178848 1 O px 4 -0.171919 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.101954D+00 Symmetry=a' + MO Center= 1.5D-01, -2.3D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.207438 1 O s 16 1.059684 2 H s + 2 -0.719021 1 O s 17 -0.664566 2 H s + 8 0.492495 1 O py 7 -0.374898 1 O px + 19 -0.368264 3 H s 15 -0.321916 1 O dzz + 18 0.244241 3 H s 10 -0.205564 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145075D+00 Symmetry=a' + MO Center= -4.7D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.533714 1 O s 3 0.784998 1 O px + 2 -0.709216 1 O s 7 -0.556975 1 O px + 16 -0.476293 2 H s 13 -0.318184 1 O dyy + 10 -0.292513 1 O dxx 15 -0.209407 1 O dzz + 8 -0.179639 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166374D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038870 1 O pz 5 0.959164 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363888D+00 Symmetry=a' + MO Center= -9.5D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.426287 1 O py 4 -1.004282 1 O py + 17 0.938979 2 H s 6 -0.590159 1 O s + 19 -0.469981 3 H s 2 0.240665 1 O s + 16 -0.168108 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445873D+00 Symmetry=a' + MO Center= 3.8D-01, -8.9D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.036333 1 O s 2 -1.254789 1 O s + 7 1.200842 1 O px 17 -0.857599 2 H s + 13 -0.604435 1 O dyy 3 -0.592651 1 O px + 18 -0.424441 3 H s 10 -0.386947 1 O dxx + 16 -0.332664 2 H s 19 -0.331096 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035875D+00 Symmetry=a' + MO Center= -1.6D-01, -8.1D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988848 1 O dxx 13 -0.650765 1 O dyy + 15 -0.289947 1 O dzz 6 -0.158882 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053407D+00 Symmetry=a" + MO Center= -1.3D-01, -7.4D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.560449 1 O dyz 12 -0.750885 1 O dxz + + + center of mass + -------------- + x = -0.08640306 y = -0.13321432 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.105586490909 -0.808609039895 0.000000000000 + -0.808609039895 2.932653021606 0.000000000000 + 0.000000000000 0.000000000000 8.038239512514 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.919675 0.000000 0.260827 + 1 0 1 0 0.074012 0.000000 -1.120622 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347033 0.000000 2.629395 + 2 1 1 0 0.096800 0.000000 0.719079 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011822 0.000000 5.181366 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.538935 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill + new step= 1.54 predicted energy= -75.969805 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12193754 -0.08392564 0.00000000 + 2 H 1.0000 0.51175770 -0.79245114 0.00000000 + 3 H1 1.0000 0.59765906 0.87637678 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2980946248 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2530654367 -1.1101752545 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.7s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698038142 4.94D-03 1.95D-03 2.6 + 2 -75.9698056822 1.94D-05 8.89D-06 2.6 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805682234 + One-electron energy = -121.370305969539 + Two-electron energy = 37.102405662468 + Nuclear repulsion energy = 8.298094624837 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3041 + 3 -0.6530 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4458 + 14 2.0362 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304053D+00 Symmetry=a' + MO Center= 3.5D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470479 1 O s + 1 -0.212611 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529837D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465508 1 O py 8 0.300170 1 O py + 16 -0.254575 2 H s 3 -0.199374 1 O px + 6 0.174300 1 O s 18 0.158838 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478566D-01 Symmetry=a' + MO Center= -5.1D-02, 4.7D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501380 1 O px 7 0.378081 1 O px + 6 -0.265200 1 O s 18 0.202191 3 H s + 19 0.189176 3 H s 4 0.152182 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951808D-01 Symmetry=a" + MO Center= -1.0D-01, -8.8D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645014 1 O pz 9 0.505779 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659101D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091651 3 H s 6 0.993850 1 O s + 17 -0.558479 2 H s 7 0.473534 1 O px + 8 0.267015 1 O py 3 0.250988 1 O px + 4 0.176420 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.772771D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630771 2 H s 6 -0.716391 1 O s + 8 0.707406 1 O py 19 -0.691800 3 H s + 4 0.318288 1 O py 7 -0.233398 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.343249D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163132 3 H s 18 1.124392 3 H s + 6 0.561258 1 O s 16 -0.293657 2 H s + 11 0.266831 1 O dxy 17 0.245027 2 H s + 2 -0.225134 1 O s 3 -0.185986 1 O px + 7 0.177863 1 O px 4 -0.172105 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.100590D+00 Symmetry=a' + MO Center= 1.7D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.182682 1 O s 16 1.069117 2 H s + 2 -0.705567 1 O s 17 -0.673901 2 H s + 8 0.488035 1 O py 19 -0.365442 3 H s + 7 -0.359315 1 O px 15 -0.317745 1 O dzz + 18 0.246513 3 H s 11 -0.202553 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.144401D+00 Symmetry=a' + MO Center= -4.8D-01, -2.5D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.558852 1 O s 3 0.784444 1 O px + 2 -0.725315 1 O s 7 -0.564773 1 O px + 16 -0.453962 2 H s 13 -0.320914 1 O dyy + 10 -0.297062 1 O dxx 15 -0.216652 1 O dzz + 8 -0.165578 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166363D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038886 1 O pz 5 0.959143 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363342D+00 Symmetry=a' + MO Center= -9.8D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.427991 1 O py 4 -1.004253 1 O py + 17 0.934087 2 H s 6 -0.586524 1 O s + 19 -0.470151 3 H s 2 0.238616 1 O s + 16 -0.162524 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445797D+00 Symmetry=a' + MO Center= 3.8D-01, -8.7D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028879 1 O s 2 -1.252572 1 O s + 7 1.200735 1 O px 17 -0.851653 2 H s + 13 -0.604096 1 O dyy 3 -0.593661 1 O px + 18 -0.424436 3 H s 10 -0.386691 1 O dxx + 16 -0.333608 2 H s 19 -0.332052 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.036160D+00 Symmetry=a' + MO Center= -1.6D-01, -8.0D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988852 1 O dxx 13 -0.650958 1 O dyy + 15 -0.289839 1 O dzz 6 -0.158301 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053742D+00 Symmetry=a" + MO Center= -1.3D-01, -7.3D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.562165 1 O dyz 12 -0.747320 1 O dxz + + + center of mass + -------------- + x = -0.08732571 y = -0.13197250 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.112901326923 -0.802488337322 0.000000000000 + -0.802488337322 2.940060169198 0.000000000000 + 0.000000000000 0.000000000000 8.052961496120 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.920082 0.000000 0.253065 + 1 0 1 0 0.072938 0.000000 -1.110175 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.348103 0.000000 2.635597 + 2 1 1 0 0.095982 0.000000 0.714574 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011043 0.000000 5.186482 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.540691 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.230429 -0.158596 0.000000 -0.078282 -0.104688 0.000000 + 2 H 0.967082 -1.497516 0.000000 -0.000094 0.000040 0.000000 + 3 H1 1.129412 1.656112 0.000000 0.078375 0.104648 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00628 2.8 + ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.13074 + 3 Bend HOH 3 1 2 101.34517 0.00004 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.34517 0.00004 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.9s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698056979 3.26D-04 1.29D-04 2.8 + 2 -75.9698057066 7.75D-06 2.98D-06 2.8 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805706631 + One-electron energy = -121.369573622439 + Two-electron energy = 37.102030106364 + Nuclear repulsion energy = 8.297737809444 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3040 + 3 -0.6529 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4459 + 14 2.0361 + 15 2.0538 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304045D+00 Symmetry=a' + MO Center= 3.5D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470500 1 O s + 1 -0.212612 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529342D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465484 1 O py 8 0.300167 1 O py + 16 -0.254583 2 H s 3 -0.199473 1 O px + 6 0.174319 1 O s 18 0.158785 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478897D-01 Symmetry=a' + MO Center= -5.1D-02, 4.8D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501301 1 O px 7 0.378016 1 O px + 6 -0.265203 1 O s 18 0.202237 3 H s + 19 0.189215 3 H s 4 0.152293 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951894D-01 Symmetry=a" + MO Center= -1.0D-01, -8.8D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645019 1 O pz 9 0.505774 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659083D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091606 3 H s 6 0.993771 1 O s + 17 -0.558485 2 H s 7 0.473620 1 O px + 8 0.266992 1 O py 3 0.251029 1 O px + 4 0.176411 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.772512D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630608 2 H s 6 -0.716190 1 O s + 8 0.707327 1 O py 19 -0.691865 3 H s + 4 0.318313 1 O py 7 -0.233444 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342926D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163107 3 H s 18 1.124243 3 H s + 6 0.561157 1 O s 16 -0.294181 2 H s + 11 0.266898 1 O dxy 17 0.245453 2 H s + 2 -0.225050 1 O s 3 -0.185928 1 O px + 7 0.177990 1 O px 4 -0.172036 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.100558D+00 Symmetry=a' + MO Center= 1.7D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.183368 1 O s 16 1.069018 2 H s + 2 -0.705792 1 O s 17 -0.674249 2 H s + 8 0.487731 1 O py 19 -0.365792 3 H s + 7 -0.358776 1 O px 15 -0.317837 1 O dzz + 18 0.246932 3 H s 11 -0.202449 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.144365D+00 Symmetry=a' + MO Center= -4.8D-01, -2.5D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.559017 1 O s 3 0.784460 1 O px + 2 -0.725497 1 O s 7 -0.564863 1 O px + 16 -0.453631 2 H s 13 -0.320916 1 O dyy + 10 -0.297162 1 O dxx 15 -0.216732 1 O dzz + 8 -0.165370 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038888 1 O pz 5 0.959140 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363292D+00 Symmetry=a' + MO Center= -9.9D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.427916 1 O py 4 -1.004226 1 O py + 17 0.934120 2 H s 6 -0.586939 1 O s + 19 -0.470133 3 H s 2 0.238788 1 O s + 16 -0.162423 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445903D+00 Symmetry=a' + MO Center= 3.8D-01, -8.7D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028222 1 O s 2 -1.252264 1 O s + 7 1.200977 1 O px 17 -0.851144 2 H s + 13 -0.604042 1 O dyy 3 -0.593656 1 O px + 18 -0.424700 3 H s 10 -0.386758 1 O dxx + 16 -0.333980 2 H s 19 -0.331983 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.036116D+00 Symmetry=a' + MO Center= -1.6D-01, -8.0D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988730 1 O dxx 13 -0.651333 1 O dyy + 15 -0.289383 1 O dzz 6 -0.158166 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053760D+00 Symmetry=a" + MO Center= -1.3D-01, -7.3D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.561857 1 O dyz 12 -0.747962 1 O dxz + + + center of mass + -------------- + x = -0.08753485 y = -0.13194700 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.111558126696 -0.802376783052 0.000000000000 + -0.802376783052 2.941772598864 0.000000000000 + 0.000000000000 0.000000000000 8.053330725559 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.920256 0.000000 0.251306 + 1 0 1 0 0.072881 0.000000 -1.109961 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347879 0.000000 2.637037 + 2 1 1 0 0.095883 0.000000 0.714658 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011969 0.000000 5.185106 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.540762 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.7D-08 hess= 2.3D-08 energy= -75.969806 mode=accept + new step= 1.00 predicted energy= -75.969806 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12207054 -0.08390943 0.00000000 + 2 H 1.0000 0.51184639 -0.79235068 0.00000000 + 3 H1 1.0000 0.59770337 0.87626010 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378094 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2513060494 -1.1099607502 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + The SCF is already converged + + Total SCF energy = -75.969805706631 + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.230680 -0.158566 0.000000 -0.078411 -0.104604 0.000000 + 2 H 0.967249 -1.497326 0.000000 -0.000002 -0.000000 0.000000 + 3 H1 1.129496 1.655891 0.000000 0.078413 0.104604 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.0 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.0 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12207054 -0.08390943 0.00000000 + 2 H 1.0000 0.51184639 -0.79235068 0.00000000 + 3 H1 1.0000 0.59770337 0.87626010 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378094 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2513060494 -1.1099607502 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.24935 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 -6.67875 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79647 | 0.95065 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 1.1s wall: 1.2s + + + NWChem Input Module + ------------------- + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 r 2 3 + + Variables with the same non-blank name are constrained to be equal + + + Number of frozen variables = 1 + Frozen variables = 1 + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379379 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000110 -0.0000000197 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2687,31 +11494,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------------- - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9697932799 9.23D-03 3.64D-03 0.7 - 2 -75.9697997632 3.54D-05 1.60D-05 0.8 + 1 -75.9114937219 4.50D-01 1.85D-01 2.9 + 2 -75.9255746448 1.85D-01 9.86D-02 2.9 + 3 -75.9278671611 1.19D-02 4.57D-03 2.9 + 4 -75.9278877736 1.17D-04 6.55D-05 2.9 + 5 -75.9278877763 4.29D-06 1.97D-06 2.9 Final RHF results ------------------ - Total SCF energy = -75.969799763233 - One-electron energy = -121.389653171854 - Two-electron energy = 37.110862064636 - Nuclear repulsion energy = 8.308991343986 + Total SCF energy = -75.927887776315 + One-electron energy = -119.592298834115 + Two-electron energy = 36.336173119928 + Nuclear repulsion energy = 7.328237937872 Time for solution = 0.0s @@ -2720,219 +11527,242 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.5824 - 2 -1.3047 - 3 -0.6536 - 4 -0.5480 - 5 -0.4952 - 6 0.1660 - 7 0.2777 - 8 0.9342 - 9 1.1020 - 10 1.1451 - 11 1.1664 - 12 1.3639 - 13 1.4459 - 14 2.0359 - 15 2.0534 - + 1 -20.6012 + 2 -1.2501 + 3 -0.5989 + 4 -0.5216 + 5 -0.4882 + 6 0.1453 + 7 0.2280 + 8 0.9418 + 9 0.9530 + 10 1.1327 + 11 1.1677 + 12 1.3621 + 13 1.4022 + 14 2.0765 + 15 2.0800 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304720D+00 - MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + + Vector 2 Occ=2.000000D+00 E=-1.250097D+00 + MO Center= -3.4D-02, -2.7D-07, -1.1D-16, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.480312 1 O s 6 0.469880 1 O s - 1 -0.212560 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.536249D-01 - MO Center= 2.9D-02, -4.7D-16, 7.2D-02, r^2= 8.4D-01 + 6 0.511379 1 O s 2 0.490735 1 O s + 1 -0.217990 1 O s + + Vector 3 Occ=2.000000D+00 E=-5.988839D-01 + MO Center= 1.3D-01, 5.6D-07, 1.6D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.494312 1 O pz 9 0.309548 1 O pz - 16 0.254739 2 H s 6 -0.175591 1 O s - 18 -0.158691 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.479523D-01 - MO Center= -1.3D-02, 5.7D-16, -6.8D-02, r^2= 8.7D-01 + 4 0.470700 1 O py 8 0.335312 1 O py + 16 -0.206756 2 H s 18 0.206756 3 H s + 17 -0.171527 2 H s 19 0.171527 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.215883D-01 + MO Center= -6.1D-02, 8.5D-07, 1.4D-16, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.495347 1 O px 7 0.377987 1 O px - 6 -0.265055 1 O s 18 0.202326 3 H s - 19 0.189238 3 H s 5 0.170876 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.952434D-01 - MO Center= -1.4D-01, 3.3D-16, 1.0D-02, r^2= 6.0D-01 + 3 0.530124 1 O px 7 0.405236 1 O px + 6 -0.258526 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.882243D-01 + MO Center= -1.3D-01, 4.9D-08, 2.9D-16, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.644982 1 O py 8 0.505811 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.659539D-01 - MO Center= 8.1D-01, 4.7D-17, -6.9D-02, r^2= 2.1D+00 + 5 0.649345 1 O pz 9 0.501330 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.452812D-01 + MO Center= 5.6D-01, -6.1D-06, -1.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.092593 3 H s 6 0.994089 1 O s - 17 -0.557031 2 H s 7 0.540336 1 O px - 3 0.306845 1 O px - - Vector 7 Occ=0.000000D+00 E= 2.777500D-01 - MO Center= 1.3D-01, -2.6D-17, 9.5D-01, r^2= 2.2D+00 + 6 0.922166 1 O s 17 -0.822333 2 H s + 19 -0.822328 3 H s 7 0.498957 1 O px + 3 0.300246 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.280095D-01 + MO Center= 5.4D-01, 5.0D-06, -9.4D-18, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.636118 2 H s 6 -0.722363 1 O s - 9 -0.710040 1 O pz 19 -0.690747 3 H s - 5 -0.300851 1 O pz 7 0.225947 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.342491D-01 - MO Center= 8.4D-01, 8.1D-17, -3.4D-01, r^2= 1.3D+00 + 17 0.973820 2 H s 19 -0.973824 3 H s + 8 0.721685 1 O py 4 0.392560 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.418223D-01 + MO Center= 6.0D-01, -4.9D-05, -2.0D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163075 3 H s 18 1.124561 3 H s - 6 0.562778 1 O s 16 -0.292487 2 H s - 3 -0.251862 1 O px 17 0.242583 2 H s - 2 -0.225498 1 O s 9 0.171844 1 O pz - 12 -0.163004 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.101954D+00 - MO Center= -1.1D-02, -1.4D-16, 2.7D-01, r^2= 1.5D+00 + 16 0.818493 2 H s 18 0.818450 3 H s + 6 0.776887 1 O s 17 -0.770763 2 H s + 19 -0.770717 3 H s 2 -0.344766 1 O s + 3 -0.306889 1 O px 15 -0.186019 1 O dzz + + Vector 9 Occ=0.000000D+00 E= 9.530188D-01 + MO Center= 4.5D-01, 4.8D-05, -5.3D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.207441 1 O s 16 1.059682 2 H s - 2 -0.719023 1 O s 17 -0.664565 2 H s - 9 -0.618799 1 O pz 19 -0.368264 3 H s - 13 -0.321917 1 O dyy 10 -0.269988 1 O dxx - 18 0.244240 3 H s - - Vector 10 Occ=0.000000D+00 E= 1.145075D+00 - MO Center= -5.4D-01, -1.1D-14, -6.1D-02, r^2= 1.0D+00 + 17 -0.886054 2 H s 19 0.886094 3 H s + 16 0.835914 2 H s 18 -0.835956 3 H s + 11 -0.339140 1 O dxy 4 0.268009 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.132664D+00 + MO Center= -6.3D-01, -3.5D-07, -1.5D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.533710 1 O s 2 -0.709214 1 O s - 3 0.620645 1 O px 7 -0.556192 1 O px - 5 0.481275 1 O pz 16 -0.476296 2 H s - 15 -0.372655 1 O dzz 10 -0.238042 1 O dxx - 13 -0.209406 1 O dyy 9 -0.182048 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.166374D+00 - MO Center= -1.4D-01, 1.0D-14, -7.4D-04, r^2= 1.1D+00 + 6 2.112032 1 O s 2 -1.063369 1 O s + 3 0.646814 1 O px 7 -0.566727 1 O px + 10 -0.380566 1 O dxx 13 -0.372380 1 O dyy + 15 -0.364923 1 O dzz 17 -0.259808 2 H s + 19 -0.259807 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.167741D+00 + MO Center= -1.4D-01, -1.2D-08, 1.1D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.038870 1 O py 4 0.959164 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.363888D+00 - MO Center= -2.3D-01, -5.3D-17, 1.5D-01, r^2= 1.3D+00 + 9 -1.041170 1 O pz 5 0.956241 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.362147D+00 + MO Center= -2.7D-01, -6.7D-07, -8.3D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.208039 1 O pz 17 -0.938980 2 H s - 5 -0.851595 1 O pz 7 -0.763820 1 O px - 6 0.590160 1 O s 3 0.536466 1 O px - 19 0.469981 3 H s 2 -0.240665 1 O s - 16 0.168109 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445873D+00 - MO Center= 2.6D-01, 5.5D-16, 3.0D-01, r^2= 1.2D+00 + 8 1.420889 1 O py 4 -0.974140 1 O py + 17 0.428749 2 H s 19 -0.428747 3 H s + 11 -0.247934 1 O dxy 16 0.151423 2 H s + 18 -0.151421 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.402187D+00 + MO Center= 3.8D-01, 1.1D-06, 3.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.036334 1 O s 2 -1.254790 1 O s - 7 0.916058 1 O px 17 -0.857600 2 H s - 9 0.782148 1 O pz 3 -0.516355 1 O px - 15 -0.511340 1 O dzz 10 -0.480042 1 O dxx - 18 -0.424441 3 H s 16 -0.332663 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.035875D+00 - MO Center= -1.8D-01, -1.5D-16, -3.1D-02, r^2= 6.2D-01 + 6 2.478930 1 O s 2 -1.111258 1 O s + 7 1.111847 1 O px 3 -0.689734 1 O px + 13 -0.560196 1 O dyy 17 -0.430085 2 H s + 19 -0.430087 3 H s 10 -0.335463 1 O dxx + 16 -0.329647 2 H s 18 -0.329648 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.076462D+00 + MO Center= -1.8D-01, -2.1D-08, 1.4D-16, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.523027 1 O dxz 10 0.478294 1 O dxx - 13 -0.289947 1 O dyy 6 -0.158882 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053407D+00 - MO Center= -1.5D-01, 7.9D-16, -1.5D-02, r^2= 6.1D-01 + 10 1.009239 1 O dxx 13 -0.555854 1 O dyy + 15 -0.409762 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.079961D+00 + MO Center= -1.4D-01, -3.4D-08, 9.0D-17, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.703789 1 O dyz 11 -0.309730 1 O dxy - + 14 1.732051 1 O dyz + center of mass -------------- - x = -0.14820272 y = 0.00000000 z = 0.05698632 + x = -0.11740896 y = -0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.585820763138 0.000000000000 1.283166329210 - 0.000000000000 8.038236997174 0.000000000000 - 1.283166329210 0.000000000000 4.452416234036 - + 6.784073965773 -0.000000013839 0.000000000000 + -0.000000013839 3.180293777615 0.000000000000 + 0.000000000000 0.000000000000 9.964367743388 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - + 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 + 2 H 1 0.61 0.37 0.25 + 3 H 1 0.61 0.37 0.25 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.892668 0.000000 -0.000000 + 1 0 1 0 -0.000005 0.000000 -0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.549773 0.000000 2.842612 + 2 1 1 0 -0.000003 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.543325 0.000000 6.731401 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -5.718032 0.000000 0.000000 + - 1 1 0 0 0.787535 0.000000 -0.447669 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.480694 0.000000 1.059913 + Parallel integral file used 1 records with 0 large values - 2 2 0 0 -3.793665 0.000000 4.194964 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.664844 0.000000 -1.435743 - 2 0 2 0 -5.538935 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.565189 0.000000 3.615795 + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF - Parallel integral file used 4 records with 0 large values - Line search: - step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill - new step= 1.54 predicted energy= -75.969805 + RHF ENERGY GRADIENTS - -------- - Step 4 - -------- + atom coordinates gradient + x y z x y z + 1 O -0.266581 -0.000000 0.000000 -0.135501 0.000000 0.000000 + 2 H 1.066323 -1.834585 0.000000 0.067751 -0.113167 -0.000000 + 3 H 1.066323 1.834585 0.000000 0.067751 0.113166 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.04 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 3.1 + + + Internal coordinate gradient before constraints - Geometry "geometry" -> "h2o_c1" - ------------------------------- + Z-matrix (autoz) + -------- - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + Units are Angstrom for bonds and degrees for angles - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.14797970 0.00000000 -0.00377595 - 2 H 1.0000 -0.05177072 0.00000000 0.94190996 - 3 H 1.0000 0.99863789 0.00000000 -0.35770829 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.13138 + 2 Stretch 1 2 1.20000 0.13138 + 3 Bend 2 1 3 108.00000 0.01405 + + Internal coordinate gradient after constraints - Effective nuclear repulsion energy (a.u.) 8.2980946992 + Z-matrix (autoz) + -------- - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.4478091678 0.0000000000 1.0468970626 + Units are Angstrom for bonds and degrees for angles + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.00000 + 2 Stretch 1 2 1.20000 0.13138 + 3 Bend 2 1 3 108.00000 0.01405 + + Restricting large step in mode 2 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2941,8 +11771,295 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9563152254 2.79D-01 1.06D-01 3.0 + 2 -75.9617717132 9.96D-02 5.08D-02 3.0 + 3 -75.9625365001 6.82D-03 2.66D-03 3.0 + 4 -75.9625416838 2.77D-05 1.40D-05 3.0 + + + Final RHF results + ------------------ + + Total SCF energy = -75.962541683850 + One-electron energy = -120.645755082954 + Two-electron energy = 36.779488781396 + Nuclear repulsion energy = 7.903724617708 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5936 + 2 -1.2825 + 3 -0.6256 + 4 -0.5474 + 5 -0.4943 + 6 0.1631 + 7 0.2560 + 8 0.9334 + 9 1.0391 + 10 1.1310 + 11 1.1650 + 12 1.3466 + 13 1.4545 + 14 2.0427 + 15 2.0667 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.282468D+00 + MO Center= -1.1D-02, -9.3D-02, -8.9D-17, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.490473 1 O s 2 0.483812 1 O s + 1 -0.214597 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.255617D-01 + MO Center= 7.6D-02, -6.2D-02, -1.9D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467984 1 O py 8 0.315438 1 O py + 16 -0.246684 2 H s 3 -0.164935 1 O px + 17 -0.163486 2 H s 18 0.162871 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.474474D-01 + MO Center= -7.0D-02, 5.9D-02, 1.2D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.502891 1 O px 7 0.378315 1 O px + 6 -0.270062 1 O s 18 0.198693 3 H s + 19 0.187609 3 H s 2 -0.152031 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.942733D-01 + MO Center= -1.4D-01, -6.0D-02, 2.8D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647031 1 O pz 9 0.503689 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.631210D-01 + MO Center= 6.1D-01, 4.2D-01, -3.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.038692 3 H s 6 0.977095 1 O s + 17 -0.626167 2 H s 7 0.505738 1 O px + 3 0.275734 1 O px 8 0.202842 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.560377D-01 + MO Center= 6.2D-01, -5.3D-01, -7.7D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.414480 2 H s 19 -0.755100 3 H s + 8 0.703300 1 O py 6 -0.474111 1 O s + 4 0.350408 1 O py 7 -0.186933 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.333521D-01 + MO Center= 4.6D-01, 6.8D-01, 1.6D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.151533 3 H s 18 1.091719 3 H s + 6 0.463055 1 O s 16 -0.414331 2 H s + 17 0.408587 2 H s 11 0.294879 1 O dxy + 2 -0.188981 1 O s 4 -0.177018 1 O py + 3 -0.153040 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.039063D+00 + MO Center= 4.7D-01, -4.9D-01, -1.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.101203 2 H s 17 -0.889372 2 H s + 6 0.870281 1 O s 2 -0.475738 1 O s + 18 0.367592 3 H s 19 -0.364360 3 H s + 3 -0.303039 1 O px 8 0.236728 1 O py + 15 -0.237577 1 O dzz 11 -0.178962 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.131016D+00 + MO Center= -6.5D-01, -5.4D-02, -7.6D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.972767 1 O s 2 -0.985073 1 O s + 3 0.699770 1 O px 7 -0.598425 1 O px + 10 -0.365837 1 O dxx 13 -0.357547 1 O dyy + 15 -0.333305 1 O dzz 19 -0.202717 3 H s + 17 -0.178558 2 H s + + Vector 11 Occ=0.000000D+00 E= 1.165040D+00 + MO Center= -1.5D-01, -5.7D-02, 7.8D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039901 1 O pz 5 0.957804 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.346638D+00 + MO Center= -2.0D-01, -1.4D-01, -8.0D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.433496 1 O py 4 -0.996717 1 O py + 17 0.737986 2 H s 19 -0.473081 3 H s + 6 -0.379321 1 O s + + Vector 13 Occ=0.000000D+00 E= 1.454526D+00 + MO Center= 3.3D-01, -3.9D-02, -1.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.738585 1 O s 7 1.213057 1 O px + 2 -1.159917 1 O s 17 -0.636732 2 H s + 3 -0.630430 1 O px 13 -0.582962 1 O dyy + 18 -0.439555 3 H s 10 -0.386863 1 O dxx + 16 -0.383828 2 H s 19 -0.347660 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.042679D+00 + MO Center= -1.9D-01, -5.5D-02, 2.2D-16, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.974964 1 O dxx 13 -0.691817 1 O dyy + 15 -0.243060 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.066750D+00 + MO Center= -1.6D-01, -4.9D-02, 1.0D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.603796 1 O dyz 12 -0.653569 1 O dxz + + + center of mass + -------------- + x = -0.13896093 y = -0.09028759 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.282475527885 -0.530741753507 0.000000000000 + -0.530741753507 3.371668694239 0.000000000000 + 0.000000000000 0.000000000000 8.654144222124 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 + 2 H 1 0.58 0.43 0.15 + 3 H 1 0.63 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.947182 0.000000 -0.181299 + 1 0 1 0 0.043204 0.000000 -0.759515 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.364742 0.000000 3.017276 + 2 1 1 0 0.042806 0.000000 0.501060 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.069206 0.000000 5.294481 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -5.609124 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill + new step= 2.43 predicted energy= -75.980915 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14895183 -0.14356387 0.00000000 + 2 H 1.0000 0.50678580 -0.62599141 0.00000000 + 3 H 1.0000 0.62964525 0.76955528 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1058178627 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1042818468 -1.8990746131 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2980,28 +12097,1844 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698038136 4.94D-03 1.95D-03 0.8 - 2 -75.9698056823 1.94D-05 8.90D-06 0.8 + 1 -75.9105778454 5.68D-01 2.21D-01 3.1 + 2 -75.9308017987 1.90D-01 9.41D-02 3.1 + 3 -75.9334884971 1.18D-02 5.82D-03 3.1 + 4 -75.9335053049 6.84D-05 3.09D-05 3.1 Final RHF results ------------------ - Total SCF energy = -75.969805682318 - One-electron energy = -121.370306123698 - Two-electron energy = 37.102405742206 - Nuclear repulsion energy = 8.298094699174 + Total SCF energy = -75.933505304860 + One-electron energy = -122.681544253065 + Two-electron energy = 37.642221085519 + Nuclear repulsion energy = 9.105817862686 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5754 + 2 -1.3672 + 3 -0.6753 + 4 -0.5736 + 5 -0.5069 + 6 0.1605 + 7 0.3009 + 8 0.9040 + 9 1.1117 + 10 1.1618 + 11 1.2397 + 12 1.4384 + 13 1.5049 + 14 1.9957 + 15 2.0329 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.367208D+00 + MO Center= 7.0D-02, -2.2D-01, -1.0D-16, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.472251 1 O s 6 0.418979 1 O s + 1 -0.208278 1 O s 16 0.192100 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.753232D-01 + MO Center= -8.8D-02, -6.9D-02, -5.3D-17, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.400029 1 O py 3 0.365221 1 O px + 6 -0.307657 1 O s 16 0.267366 2 H s + 8 -0.236287 1 O py 7 0.196183 1 O px + + Vector 4 Occ=2.000000D+00 E=-5.736438D-01 + MO Center= 6.8D-03, 4.2D-02, 1.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.392405 1 O px 4 0.306113 1 O py + 7 0.299009 1 O px 18 0.242129 3 H s + 8 0.226690 1 O py 6 -0.224835 1 O s + 19 0.222444 3 H s + + Vector 5 Occ=2.000000D+00 E=-5.069295D-01 + MO Center= -1.3D-01, -1.5D-01, 2.6D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646387 1 O pz 9 0.503936 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.605254D-01 + MO Center= 6.5D-01, 5.1D-01, 4.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.095422 3 H s 6 -0.964047 1 O s + 17 0.489435 2 H s 7 -0.453409 1 O px + 8 -0.351045 1 O py 4 -0.234617 1 O py + 3 -0.226510 1 O px + + Vector 7 Occ=0.000000D+00 E= 3.009376D-01 + MO Center= 7.7D-01, -7.0D-01, -1.8D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.006059 2 H s 6 -1.080699 1 O s + 19 -0.754044 3 H s 8 0.641316 1 O py + 7 -0.341832 1 O px 4 0.269744 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.039655D-01 + MO Center= 4.6D-01, 6.5D-01, 8.2D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.167085 3 H s 18 1.063025 3 H s + 6 0.672939 1 O s 16 -0.398346 2 H s + 7 0.363699 1 O px 11 0.230317 1 O dxy + 2 -0.214601 1 O s 3 -0.212790 1 O px + 17 0.189757 2 H s 8 -0.188041 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.111748D+00 + MO Center= -5.7D-01, 7.3D-02, -2.0D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.804388 1 O s 2 -0.993607 1 O s + 7 -0.732153 1 O px 3 0.536024 1 O px + 19 -0.403378 3 H s 16 0.386336 2 H s + 15 -0.374747 1 O dzz 10 -0.353094 1 O dxx + 8 0.345491 1 O py 13 -0.325413 1 O dyy + + Vector 10 Occ=0.000000D+00 E= 1.161846D+00 + MO Center= -1.5D-01, -1.4D-01, 3.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039712 1 O pz 5 0.958117 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.239694D+00 + MO Center= -1.0D-01, -3.3D-01, 1.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.093636 1 O py 16 0.791898 2 H s + 3 -0.556100 1 O px 4 -0.542588 1 O py + 19 -0.505863 3 H s 6 -0.490911 1 O s + 17 0.211466 2 H s 11 -0.201810 1 O dxy + 18 0.197870 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.438380D+00 + MO Center= 2.3D-01, -5.1D-01, -3.3D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.362848 1 O s 17 -1.359656 2 H s + 8 -0.963914 1 O py 4 0.802652 1 O py + 2 -0.659661 1 O s 16 0.636698 2 H s + 3 -0.443696 1 O px 7 0.343346 1 O px + 19 0.332318 3 H s 15 -0.302924 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.504872D+00 + MO Center= 2.3D-01, -7.2D-02, 2.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.157878 1 O s 7 1.336597 1 O px + 2 -1.176542 1 O s 17 -0.991185 2 H s + 18 -0.577258 3 H s 16 -0.544472 2 H s + 13 -0.519572 1 O dyy 10 -0.498096 1 O dxx + 3 -0.430781 1 O px 4 -0.218114 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.995712D+00 + MO Center= -1.7D-01, -1.4D-01, 1.9D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.863421 1 O dyy 10 0.812082 1 O dxx + 11 0.427071 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.032879D+00 + MO Center= -1.7D-01, -1.3D-01, -1.7D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.403698 1 O dxz 14 -1.012781 1 O dyz + + + center of mass + -------------- + x = -0.12980550 y = -0.22575321 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.801067282805 -1.295779484899 0.000000000000 + -1.295779484899 3.314985303854 0.000000000000 + 0.000000000000 0.000000000000 7.116052586659 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 + 2 H 1 0.57 0.54 0.03 + 3 H 1 0.65 0.38 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.981336 0.000000 -0.104282 + 1 0 1 0 0.135917 0.000000 -1.899075 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.111853 0.000000 2.966762 + 2 1 1 0 0.116975 0.000000 1.208363 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.629046 0.000000 4.103029 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.431132 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.281478 -0.271296 0.000000 0.089009 -0.259840 0.000000 + 2 H 0.957686 -1.182952 0.000000 -0.186925 0.184932 -0.000000 + 3 H 1.189857 1.454249 0.000000 0.097916 0.074908 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.93350530 -5.6D-03 0.26016 0.15127 0.27766 0.66571 3.3 + + + Internal coordinate gradient before constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.12053 + 2 Stretch 1 2 0.81408 -0.26016 + 3 Bend 2 1 3 85.88848 -0.03109 + + Internal coordinate gradient after constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.00000 + 2 Stretch 1 2 0.81408 -0.26016 + 3 Bend 2 1 3 85.88848 -0.03109 + + Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.96 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9578610164 3.92D-01 1.62D-01 3.2 + 2 -75.9673445868 1.29D-01 6.28D-02 3.2 + 3 -75.9685803162 8.66D-03 5.51D-03 3.2 + 4 -75.9685925472 7.02D-05 3.50D-05 3.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968592547245 + One-electron energy = -121.283802511426 + Two-electron energy = 37.050444973814 + Nuclear repulsion energy = 8.264764990367 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5877 + 2 -1.3057 + 3 -0.6431 + 4 -0.5571 + 5 -0.4978 + 6 0.1651 + 7 0.2731 + 8 0.9243 + 9 1.0998 + 10 1.1384 + 11 1.1641 + 12 1.3533 + 13 1.4746 + 14 2.0249 + 15 2.0563 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305738D+00 + MO Center= 1.3D-02, -1.4D-01, -1.4D-16, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480028 1 O s 6 0.472148 1 O s + 1 -0.212449 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.431196D-01 + MO Center= 2.9D-02, -6.7D-02, -1.1D-17, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.454131 1 O py 8 0.294030 1 O py + 16 -0.258341 2 H s 3 -0.237514 1 O px + 6 0.190301 1 O s 17 -0.150269 2 H s + + Vector 4 Occ=2.000000D+00 E=-5.570511D-01 + MO Center= -5.1D-02, 6.4D-02, 9.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.475070 1 O px 7 0.356946 1 O px + 6 -0.261235 1 O s 18 0.216675 3 H s + 19 0.201473 3 H s 4 0.192318 1 O py + 2 -0.150345 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.978272D-01 + MO Center= -1.4D-01, -8.8D-02, 2.6D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646130 1 O pz 9 0.504545 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650660D-01 + MO Center= 6.3D-01, 5.0D-01, -8.9D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.083343 3 H s 6 -0.973486 1 O s + 17 0.550773 2 H s 7 -0.491177 1 O px + 8 -0.268738 1 O py 3 -0.258597 1 O px + 4 -0.178862 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.730503D-01 + MO Center= 6.7D-01, -6.5D-01, 2.8D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.618692 2 H s 19 -0.706687 3 H s + 6 -0.695102 1 O s 8 0.685434 1 O py + 4 0.320346 1 O py 7 -0.251553 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.242903D-01 + MO Center= 4.6D-01, 6.8D-01, -7.3D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.159833 3 H s 18 1.086393 3 H s + 6 0.535901 1 O s 16 -0.403070 2 H s + 17 0.339906 2 H s 11 0.276843 1 O dxy + 7 0.208470 1 O px 2 -0.204987 1 O s + 3 -0.172139 1 O px 4 -0.151313 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.099848D+00 + MO Center= 1.6D-01, -1.7D-01, -4.0D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.484842 1 O s 16 0.987566 2 H s + 2 -0.832946 1 O s 17 -0.710057 2 H s + 19 -0.448570 3 H s 8 0.428175 1 O py + 15 -0.361269 1 O dzz 18 0.319574 3 H s + 7 -0.308943 1 O px 10 -0.221066 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.138358D+00 + MO Center= -4.6D-01, -2.7D-01, -6.4D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.449622 1 O s 3 0.792593 1 O px + 2 -0.677790 1 O s 7 -0.546682 1 O px + 16 -0.493981 2 H s 13 -0.302495 1 O dyy + 10 -0.298219 1 O dxx 15 -0.195228 1 O dzz + 8 -0.185837 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.164139D+00 + MO Center= -1.5D-01, -8.4D-02, 6.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039435 1 O pz 5 0.958398 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.353339D+00 + MO Center= -1.1D-01, -2.6D-01, 1.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.399036 1 O py 4 -0.997672 1 O py + 17 0.950056 2 H s 6 -0.649210 1 O s + 19 -0.475399 3 H s 2 0.266473 1 O s + 16 -0.165405 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.474559D+00 + MO Center= 3.1D-01, -5.8D-02, 3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.898876 1 O s 7 1.261231 1 O px + 2 -1.186124 1 O s 17 -0.768237 2 H s + 3 -0.586509 1 O px 13 -0.580103 1 O dyy + 18 -0.487516 3 H s 10 -0.417044 1 O dxx + 16 -0.414339 2 H s 19 -0.299744 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.024942D+00 + MO Center= -1.9D-01, -8.2D-02, 1.5D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.943316 1 O dxx 13 -0.750422 1 O dyy + 11 0.173253 1 O dxy 15 -0.161338 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.056270D+00 + MO Center= -1.6D-01, -7.2D-02, -2.3D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.430678 1 O dyz 12 -0.975453 1 O dxz + + + center of mass + -------------- + x = -0.13725841 y = -0.13300309 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.705076859414 -0.808286964940 0.000000000000 + -0.808286964940 3.363932083078 0.000000000000 + 0.000000000000 0.000000000000 8.069008942492 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 + 2 H 1 0.56 0.46 0.10 + 3 H 1 0.63 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.961859 0.000000 -0.166977 + 1 0 1 0 0.066368 0.000000 -1.118845 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.281252 0.000000 3.010583 + 2 1 1 0 0.076820 0.000000 0.762884 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.268685 0.000000 4.783600 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.549358 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill + new step= 0.85 predicted energy= -75.969276 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.15396127 -0.09149684 0.00000000 + 2 H 1.0000 0.52966745 -0.74093866 0.00000000 + 3 H 1.0000 0.61177304 0.83243550 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3533509724 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1705471255 -1.2103276927 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9679909857 4.22D-02 1.73D-02 3.2 + 2 -75.9681215090 9.26D-04 5.23D-04 3.2 + 3 -75.9681216298 6.38D-06 2.97D-06 3.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968121629772 + One-electron energy = -121.436189942741 + Two-electron energy = 37.114717340605 + Nuclear repulsion energy = 8.353350972363 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5864 + 2 -1.3119 + 3 -0.6469 + 4 -0.5593 + 5 -0.4988 + 6 0.1650 + 7 0.2767 + 8 0.9218 + 9 1.1087 + 10 1.1457 + 11 1.1639 + 12 1.3569 + 13 1.4795 + 14 2.0207 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.311897D+00 + MO Center= 1.8D-02, -1.5D-01, -1.4D-16, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.479139 1 O s 6 0.467141 1 O s + 1 -0.211933 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.469396D-01 + MO Center= 1.6D-02, -6.7D-02, -1.2D-17, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.449228 1 O py 8 0.287969 1 O py + 16 -0.260301 2 H s 3 -0.254658 1 O px + 6 0.205186 1 O s + + Vector 4 Occ=2.000000D+00 E=-5.593294D-01 + MO Center= -4.5D-02, 6.3D-02, 9.5D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.466467 1 O px 7 0.350594 1 O px + 6 -0.258032 1 O s 18 0.220568 3 H s + 4 0.207197 1 O py 19 0.204562 3 H s + 8 0.159295 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.988100D-01 + MO Center= -1.4D-01, -9.5D-02, 2.6D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646030 1 O pz 9 0.504620 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650143D-01 + MO Center= 6.3D-01, 5.1D-01, -1.9D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.088663 3 H s 6 -0.971644 1 O s + 17 0.538062 2 H s 7 -0.487569 1 O px + 8 -0.281269 1 O py 3 -0.254820 1 O px + 4 -0.187211 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.766621D-01 + MO Center= 6.8D-01, -6.7D-01, 3.9D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.663824 2 H s 6 -0.742203 1 O s + 19 -0.703710 3 H s 8 0.680216 1 O py + 4 0.313622 1 O py 7 -0.265004 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.218354D-01 + MO Center= 4.6D-01, 6.7D-01, 2.8D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.161321 3 H s 18 1.083729 3 H s + 6 0.551648 1 O s 16 -0.403232 2 H s + 17 0.325261 2 H s 11 0.271957 1 O dxy + 7 0.225222 1 O px 2 -0.207231 1 O s + 3 -0.176328 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.108685D+00 + MO Center= -7.1D-02, -2.8D-02, -2.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.754324 1 O s 2 -0.966055 1 O s + 16 0.842267 2 H s 17 -0.618474 2 H s + 19 -0.454307 3 H s 7 -0.443842 1 O px + 8 0.422076 1 O py 15 -0.397856 1 O dzz + 18 0.283735 3 H s 10 -0.281648 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145724D+00 + MO Center= -2.6D-01, -3.8D-01, 4.1D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.069922 1 O s 3 0.783788 1 O px + 16 -0.702972 2 H s 2 -0.457885 1 O s + 7 -0.455192 1 O px 8 -0.326763 1 O py + 13 -0.247599 1 O dyy 10 -0.240384 1 O dxx + 17 0.228862 2 H s 18 -0.180720 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.163871D+00 + MO Center= -1.5D-01, -9.1D-02, -3.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039389 1 O pz 5 0.958460 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.356878D+00 + MO Center= -8.5D-02, -2.9D-01, 1.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.378546 1 O py 17 1.003931 2 H s + 4 -0.993536 1 O py 6 -0.719083 1 O s + 19 -0.471389 3 H s 2 0.300556 1 O s + 16 -0.212240 2 H s 7 -0.165571 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.479538D+00 + MO Center= 3.0D-01, -6.2D-02, 1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.933045 1 O s 7 1.273738 1 O px + 2 -1.189374 1 O s 17 -0.797761 2 H s + 3 -0.574166 1 O px 13 -0.576509 1 O dyy + 18 -0.499735 3 H s 10 -0.425880 1 O dxx + 16 -0.424947 2 H s 19 -0.286794 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.020671D+00 + MO Center= -1.9D-01, -8.8D-02, -1.6D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931892 1 O dxx 13 -0.766349 1 O dyy + 11 0.198589 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.053661D+00 + MO Center= -1.6D-01, -7.9D-02, -1.4D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.379913 1 O dyz 12 -1.045906 1 O dxz + + + center of mass + -------------- + x = -0.13768281 y = -0.14387816 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.575093124589 -0.868252387459 0.000000000000 + -0.868252387459 3.369211450771 0.000000000000 + 0.000000000000 0.000000000000 7.944304575360 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.64 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.965609 0.000000 -0.170547 + 1 0 1 0 0.073415 0.000000 -1.210328 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.260437 0.000000 3.015573 + 2 1 1 0 0.081491 0.000000 0.819582 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.318790 0.000000 4.674210 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535725 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.290945 -0.172904 0.000000 -0.090765 -0.108572 0.000000 + 2 H 1.000926 -1.400171 0.000000 0.001400 0.018016 -0.000000 + 3 H 1.156083 1.573075 0.000000 0.089365 0.090556 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.96812163 -3.5D-02 0.01323 0.01008 0.09366 0.22504 3.4 + + + Internal coordinate gradient before constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.12675 + 2 Stretch 1 2 0.94293 -0.01139 + 3 Bend 2 1 3 93.87978 -0.01323 + + Internal coordinate gradient after constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 -0.00000 + 2 Stretch 1 2 0.94293 -0.01139 + 3 Bend 2 1 3 93.87978 -0.01323 + + Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9687918826 1.10D-01 4.84D-02 3.3 + 2 -75.9696876636 6.33D-03 2.76D-03 3.3 + 3 -75.9696923804 3.58D-05 1.67D-05 3.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969692380385 + One-electron energy = -121.424079784309 + Two-electron energy = 37.129780947068 + Nuclear repulsion energy = 8.324606456855 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5809 + 2 -1.3047 + 3 -0.6565 + 4 -0.5455 + 5 -0.4946 + 6 0.1660 + 7 0.2791 + 8 0.9364 + 9 1.1031 + 10 1.1471 + 11 1.1670 + 12 1.3668 + 13 1.4387 + 14 2.0392 + 15 2.0524 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304711D+00 + MO Center= 4.2D-02, -1.5D-01, -1.0D-16, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480315 1 O s 6 0.469047 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.565195D-01 + MO Center= 7.4D-02, -3.6D-02, -1.0D-17, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467266 1 O py 8 0.300337 1 O py + 16 -0.254054 2 H s 3 -0.192938 1 O px + 6 0.173378 1 O s 18 0.162249 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.455470D-01 + MO Center= -4.9D-02, 4.3D-02, 5.0D-17, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.506436 1 O px 7 0.382432 1 O px + 6 -0.265203 1 O s 18 0.199128 3 H s + 19 0.186655 3 H s + + Vector 5 Occ=2.000000D+00 E=-4.945689D-01 + MO Center= -9.6D-02, -8.9D-02, 2.5D-16, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644663 1 O pz 9 0.506162 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660135D-01 + MO Center= 6.1D-01, 5.4D-01, -4.4D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.094922 3 H s 6 0.999035 1 O s + 17 -0.557521 2 H s 7 0.467578 1 O px + 8 0.268908 1 O py 3 0.248138 1 O px + 4 0.177251 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.790684D-01 + MO Center= 6.6D-01, -7.1D-01, 6.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.643057 2 H s 6 -0.731318 1 O s + 8 0.712570 1 O py 19 -0.687244 3 H s + 4 0.316203 1 O py 7 -0.230413 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.363739D-01 + MO Center= 4.9D-01, 7.9D-01, 1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.164884 3 H s 18 1.134279 3 H s + 6 0.567193 1 O s 11 0.261848 1 O dxy + 16 -0.256599 2 H s 2 -0.230747 1 O s + 17 0.215971 2 H s 3 -0.189717 1 O px + 4 -0.176624 1 O py 7 0.168464 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.103078D+00 + MO Center= 1.4D-01, -2.4D-01, 2.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.139236 1 O s 16 1.073116 2 H s + 2 -0.692119 1 O s 17 -0.647528 2 H s + 8 0.509228 1 O py 7 -0.399302 1 O px + 19 -0.341117 3 H s 15 -0.311942 1 O dzz + 18 0.216464 3 H s 11 -0.209050 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.147096D+00 + MO Center= -4.6D-01, -2.7D-01, -1.2D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.544288 1 O s 3 0.782738 1 O px + 2 -0.710277 1 O s 7 -0.556052 1 O px + 16 -0.481419 2 H s 13 -0.320462 1 O dyy + 10 -0.289409 1 O dxx 15 -0.209980 1 O dzz + 8 -0.182890 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166978D+00 + MO Center= -1.1D-01, -8.5D-02, 3.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038712 1 O pz 5 0.959377 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.366837D+00 + MO Center= -9.0D-02, -2.5D-01, -1.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.432465 1 O py 4 -1.006147 1 O py + 17 0.929441 2 H s 6 -0.548609 1 O s + 19 -0.472647 3 H s 2 0.222848 1 O s + 16 -0.170733 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.438708D+00 + MO Center= 4.0D-01, -1.0D-01, 9.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.075964 1 O s 2 -1.274525 1 O s + 7 1.183833 1 O px 17 -0.890274 2 H s + 13 -0.606993 1 O dyy 3 -0.593905 1 O px + 18 -0.405835 3 H s 10 -0.382994 1 O dxx + 19 -0.335170 3 H s 16 -0.306683 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.039193D+00 + MO Center= -1.5D-01, -8.1D-02, 8.8D-18, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.996461 1 O dxx 13 -0.625397 1 O dyy + 15 -0.320415 1 O dzz 6 -0.166608 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052447D+00 + MO Center= -1.2D-01, -7.4D-02, -4.3D-17, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.581093 1 O dyz 12 -0.706434 1 O dxz + + + center of mass + -------------- + x = -0.07289151 y = -0.13394497 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.202024715087 -0.811136843655 0.000000000000 + -0.811136843655 2.823153160648 0.000000000000 + 0.000000000000 0.000000000000 8.025177875735 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.908444 0.000000 0.374488 + 1 0 1 0 0.077017 0.000000 -1.126768 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.363343 0.000000 2.538821 + 2 1 1 0 0.102705 0.000000 0.709359 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.947519 0.000000 5.278325 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535796 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill + new step= 0.82 predicted energy= -75.969768 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12026064 -0.08617986 0.00000000 + 2 H 1.0000 0.50999166 -0.78913042 0.00000000 + 3 H 1.0000 0.59774821 0.87531028 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3293341502 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2752474874 -1.1399942513 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697325850 1.90D-02 9.36D-03 3.4 + 2 -75.9697591412 3.35D-04 1.31D-04 3.4 + 3 -75.9697591561 2.64D-06 1.37D-06 3.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969759156124 + One-electron energy = -121.425722219541 + Two-electron energy = 37.126628913220 + Nuclear repulsion energy = 8.329334150196 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5820 + 2 -1.3060 + 3 -0.6548 + 4 -0.5481 + 5 -0.4954 + 6 0.1660 + 7 0.2786 + 8 0.9341 + 9 1.1044 + 10 1.1464 + 11 1.1664 + 12 1.3649 + 13 1.4460 + 14 2.0353 + 15 2.0528 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305970D+00 + MO Center= 3.8D-02, -1.5D-01, -9.9D-17, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480151 1 O s 6 0.468758 1 O s + 1 -0.212464 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.548178D-01 + MO Center= 6.5D-02, -4.1D-02, -1.2D-17, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465173 1 O py 8 0.298898 1 O py + 16 -0.255032 2 H s 3 -0.202340 1 O px + 6 0.177975 1 O s 18 0.158426 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.481260D-01 + MO Center= -5.0D-02, 4.6D-02, 4.9D-17, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500813 1 O px 7 0.377650 1 O px + 6 -0.264804 1 O s 18 0.202569 3 H s + 19 0.189346 3 H s 4 0.154255 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.953605D-01 + MO Center= -1.0D-01, -9.0D-02, 2.5D-16, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644925 1 O pz 9 0.505868 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660327D-01 + MO Center= 6.1D-01, 5.3D-01, 2.1D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.094304 3 H s 6 -0.994523 1 O s + 17 0.554377 2 H s 7 -0.471471 1 O px + 8 -0.271247 1 O py 3 -0.249369 1 O px + 4 -0.179100 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.786198D-01 + MO Center= 6.6D-01, -7.0D-01, -3.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.646030 2 H s 6 -0.733434 1 O s + 8 0.706926 1 O py 19 -0.688848 3 H s + 4 0.315888 1 O py 7 -0.236674 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.341070D-01 + MO Center= 4.8D-01, 7.7D-01, 5.7D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.162952 3 H s 18 1.124859 3 H s + 6 0.565562 1 O s 16 -0.290376 2 H s + 11 0.265242 1 O dxy 17 0.238092 2 H s + 2 -0.226147 1 O s 3 -0.187189 1 O px + 7 0.180675 1 O px 4 -0.171584 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.104371D+00 + MO Center= 1.2D-01, -2.0D-01, 1.4D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254553 1 O s 16 1.039850 2 H s + 2 -0.744242 1 O s 17 -0.646328 2 H s + 8 0.499591 1 O py 7 -0.404464 1 O px + 19 -0.373237 3 H s 15 -0.329566 1 O dzz + 18 0.239770 3 H s 10 -0.216702 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.146447D+00 + MO Center= -4.4D-01, -2.9D-01, -2.4D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.483851 1 O s 3 0.784914 1 O px + 2 -0.677302 1 O s 7 -0.540621 1 O px + 16 -0.519156 2 H s 13 -0.312535 1 O dyy + 10 -0.283361 1 O dxx 8 -0.207595 1 O py + 15 -0.195130 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 1.166395D+00 + MO Center= -1.2D-01, -8.6D-02, 2.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038843 1 O pz 5 0.959201 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.364939D+00 + MO Center= -8.9D-02, -2.6D-01, -3.3D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.422868 1 O py 4 -1.004285 1 O py + 17 0.947932 2 H s 6 -0.596453 1 O s + 19 -0.469624 3 H s 2 0.244350 1 O s + 16 -0.178751 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.446020D+00 + MO Center= 3.8D-01, -9.2D-02, -4.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.050301 1 O s 2 -1.258954 1 O s + 7 1.201032 1 O px 17 -0.868802 2 H s + 13 -0.605053 1 O dyy 3 -0.590786 1 O px + 18 -0.424426 3 H s 10 -0.387427 1 O dxx + 16 -0.330853 2 H s 19 -0.329273 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035347D+00 + MO Center= -1.6D-01, -8.2D-02, -4.5D-16, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988838 1 O dxx 13 -0.650409 1 O dyy + 15 -0.290145 1 O dzz 6 -0.159964 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052786D+00 + MO Center= -1.3D-01, -7.5D-02, 2.1D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.557286 1 O dyz 12 -0.757405 1 O dxz + + + center of mass + -------------- + x = -0.08468881 y = -0.13551725 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.092101060149 -0.819913871213 0.000000000000 + -0.819913871213 2.918920529341 0.000000000000 + 0.000000000000 0.000000000000 8.011021589489 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.918916 0.000000 0.275247 + 1 0 1 0 0.076016 0.000000 -1.139994 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.345059 0.000000 2.617931 + 2 1 1 0 0.098318 0.000000 0.727346 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.013210 0.000000 5.172010 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535674 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.227260 -0.162856 0.000000 -0.073223 -0.110458 0.000000 + 2 H 0.963744 -1.491240 0.000000 -0.005052 0.005674 -0.000000 + 3 H 1.129580 1.654097 0.000000 0.078275 0.104784 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.96975916 -1.6D-03 0.00760 0.00439 0.04728 0.08588 3.6 + + + Internal coordinate gradient before constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.13079 + 2 Stretch 1 2 0.94412 -0.00760 + 3 Bend 2 1 3 101.37004 -0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.00000 + 2 Stretch 1 2 0.94412 -0.00760 + 3 Bend 2 1 3 101.37004 -0.00002 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697932838 9.23D-03 3.64D-03 3.5 + 2 -75.9697997652 3.53D-05 1.60D-05 3.5 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969799765239 + One-electron energy = -121.389649656377 + Two-electron energy = 37.110860485379 + Nuclear repulsion energy = 8.308989405759 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5824 + 2 -1.3047 + 3 -0.6536 + 4 -0.5480 + 5 -0.4952 + 6 0.1660 + 7 0.2777 + 8 0.9342 + 9 1.1020 + 10 1.1451 + 11 1.1664 + 12 1.3639 + 13 1.4459 + 14 2.0359 + 15 2.0534 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304720D+00 + MO Center= 3.6D-02, -1.5D-01, -9.9D-17, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480312 1 O s 6 0.469880 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.536248D-01 + MO Center= 6.6D-02, -4.2D-02, -1.2D-17, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465385 1 O py 8 0.299723 1 O py + 16 -0.254739 2 H s 3 -0.200426 1 O px + 6 0.175590 1 O s 18 0.158690 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.479523D-01 + MO Center= -5.0D-02, 4.7D-02, 5.0D-17, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501182 1 O px 7 0.377928 1 O px + 6 -0.265055 1 O s 18 0.202326 3 H s + 19 0.189238 3 H s 4 0.152917 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.952434D-01 + MO Center= -1.0D-01, -8.9D-02, 2.5D-16, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644982 1 O pz 9 0.505811 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659539D-01 + MO Center= 6.1D-01, 5.3D-01, -1.9D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.092593 3 H s 6 0.994089 1 O s + 17 -0.557032 2 H s 7 0.472810 1 O px + 8 0.268507 1 O py 3 0.250418 1 O px + 4 0.177366 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.777499D-01 + MO Center= 6.6D-01, -7.0D-01, 1.6D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.636117 2 H s 6 -0.722362 1 O s + 8 0.707243 1 O py 19 -0.690747 3 H s + 4 0.317449 1 O py 7 -0.234557 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342491D-01 + MO Center= 4.8D-01, 7.7D-01, 7.1D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163075 3 H s 18 1.124561 3 H s + 6 0.562778 1 O s 16 -0.292488 2 H s + 11 0.266274 1 O dxy 17 0.242583 2 H s + 2 -0.225498 1 O s 3 -0.186411 1 O px + 7 0.178848 1 O px 4 -0.171919 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.101954D+00 + MO Center= 1.5D-01, -2.3D-01, -1.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.207438 1 O s 16 1.059684 2 H s + 2 -0.719021 1 O s 17 -0.664566 2 H s + 8 0.492495 1 O py 7 -0.374898 1 O px + 19 -0.368264 3 H s 15 -0.321916 1 O dzz + 18 0.244241 3 H s 10 -0.205564 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145075D+00 + MO Center= -4.7D-01, -2.7D-01, 8.2D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.533714 1 O s 3 0.784998 1 O px + 2 -0.709216 1 O s 7 -0.556975 1 O px + 16 -0.476293 2 H s 13 -0.318184 1 O dyy + 10 -0.292513 1 O dxx 15 -0.209407 1 O dzz + 8 -0.179639 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166374D+00 + MO Center= -1.2D-01, -8.4D-02, -8.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038870 1 O pz 5 0.959164 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363888D+00 + MO Center= -9.5D-02, -2.5D-01, 8.9D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.426287 1 O py 4 -1.004282 1 O py + 17 0.938979 2 H s 6 -0.590159 1 O s + 19 -0.469981 3 H s 2 0.240665 1 O s + 16 -0.168108 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445873D+00 + MO Center= 3.8D-01, -8.9D-02, 1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.036333 1 O s 2 -1.254789 1 O s + 7 1.200842 1 O px 17 -0.857599 2 H s + 13 -0.604435 1 O dyy 3 -0.592651 1 O px + 18 -0.424441 3 H s 10 -0.386947 1 O dxx + 16 -0.332664 2 H s 19 -0.331096 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035875D+00 + MO Center= -1.6D-01, -8.1D-02, -1.3D-16, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988848 1 O dxx 13 -0.650765 1 O dyy + 15 -0.289947 1 O dzz 6 -0.158882 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053407D+00 + MO Center= -1.3D-01, -7.4D-02, 1.3D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.560449 1 O dyz 12 -0.750885 1 O dxz + + + center of mass + -------------- + x = -0.08640306 y = -0.13321432 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.105586494195 -0.808609034546 0.000000000000 + -0.808609034546 2.932653024202 0.000000000000 + 0.000000000000 0.000000000000 8.038239518398 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.919675 0.000000 0.260827 + 1 0 1 0 0.074012 0.000000 -1.120622 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347033 0.000000 2.629395 + 2 1 1 0 0.096800 0.000000 0.719079 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011822 0.000000 5.181366 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.538935 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill + new step= 1.54 predicted energy= -75.969805 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12193754 -0.08392564 0.00000000 + 2 H 1.0000 0.51175769 -0.79245113 0.00000000 + 3 H 1.0000 0.59765906 0.87637678 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2980946544 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2530654297 -1.1101752915 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698038142 4.94D-03 1.95D-03 3.5 + 2 -75.9698056823 1.94D-05 8.89D-06 3.6 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805682252 + One-electron energy = -121.370306021742 + Two-electron energy = 37.102405685084 + Nuclear repulsion energy = 8.298094654406 Time for solution = 0.0s @@ -3025,135 +13958,135 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4458 14 2.0362 15 2.0537 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304053D+00 - MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + MO Center= 3.5D-02, -1.5D-01, -1.0D-16, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480398 1 O s 6 0.470479 1 O s 1 -0.212611 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.529837D-01 - MO Center= 2.9D-02, -4.7D-16, 7.3D-02, r^2= 8.4D-01 + MO Center= 6.6D-02, -4.2D-02, -1.2D-17, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.493793 1 O pz 9 0.309694 1 O pz - 16 0.254575 2 H s 6 -0.174300 1 O s - 18 -0.158838 3 H s - + 4 0.465508 1 O py 8 0.300170 1 O py + 16 -0.254575 2 H s 3 -0.199374 1 O px + 6 0.174300 1 O s 18 0.158838 3 H s + Vector 4 Occ=2.000000D+00 E=-5.478566D-01 - MO Center= -1.3D-02, 5.7D-16, -6.8D-02, r^2= 8.7D-01 + MO Center= -5.1D-02, 4.7D-02, 5.0D-17, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.495075 1 O px 7 0.377754 1 O px + 3 0.501380 1 O px 7 0.378081 1 O px 6 -0.265200 1 O s 18 0.202191 3 H s - 19 0.189176 3 H s 5 0.171586 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.951807D-01 - MO Center= -1.4D-01, 3.3D-16, 9.4D-03, r^2= 6.0D-01 + 19 0.189176 3 H s 4 0.152182 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951808D-01 + MO Center= -1.0D-01, -8.8D-02, 2.5D-16, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.645014 1 O py 8 0.505779 1 O py - + 5 0.645014 1 O pz 9 0.505779 1 O pz + Vector 6 Occ=0.000000D+00 E= 1.659101D-01 - MO Center= 8.1D-01, 6.5D-17, -6.8D-02, r^2= 2.1D+00 + MO Center= 6.1D-01, 5.3D-01, -4.3D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.091652 3 H s 6 0.993850 1 O s - 17 -0.558479 2 H s 7 0.540045 1 O px - 3 0.306751 1 O px - + 19 -1.091651 3 H s 6 0.993850 1 O s + 17 -0.558479 2 H s 7 0.473534 1 O px + 8 0.267015 1 O py 3 0.250988 1 O px + 4 0.176420 1 O py + Vector 7 Occ=0.000000D+00 E= 2.772772D-01 - MO Center= 1.3D-01, -7.1D-18, 9.5D-01, r^2= 2.2D+00 + MO Center= 6.6D-01, -7.0D-01, -3.6D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.630771 2 H s 6 -0.716391 1 O s - 9 -0.709491 1 O pz 19 -0.691800 3 H s - 5 -0.301508 1 O pz 7 0.226980 1 O px - + 8 0.707406 1 O py 19 -0.691800 3 H s + 4 0.318288 1 O py 7 -0.233398 1 O px + Vector 8 Occ=0.000000D+00 E= 9.343249D-01 - MO Center= 8.4D-01, 2.2D-17, -3.4D-01, r^2= 1.4D+00 + MO Center= 4.8D-01, 7.7D-01, -9.0D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.163132 3 H s 18 1.124392 3 H s 6 0.561258 1 O s 16 -0.293657 2 H s - 3 -0.251627 1 O px 17 0.245027 2 H s - 2 -0.225135 1 O s 9 0.170599 1 O pz - 12 -0.162700 1 O dxz - + 11 0.266831 1 O dxy 17 0.245027 2 H s + 2 -0.225134 1 O s 3 -0.185986 1 O px + 7 0.177863 1 O px 4 -0.172105 1 O py + Vector 9 Occ=0.000000D+00 E= 1.100590D+00 - MO Center= -6.0D-03, 1.9D-16, 3.0D-01, r^2= 1.5D+00 + MO Center= 1.7D-01, -2.4D-01, -1.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182682 1 O s 16 1.069117 2 H s 2 -0.705567 1 O s 17 -0.673901 2 H s - 9 -0.606029 1 O pz 19 -0.365442 3 H s - 13 -0.317745 1 O dyy 10 -0.264987 1 O dxx - 18 0.246513 3 H s - + 8 0.488035 1 O py 19 -0.365442 3 H s + 7 -0.359315 1 O px 15 -0.317745 1 O dzz + 18 0.246513 3 H s 11 -0.202553 1 O dxy + Vector 10 Occ=0.000000D+00 E= 1.144401D+00 - MO Center= -5.4D-01, -5.7D-15, -8.0D-02, r^2= 1.0D+00 + MO Center= -4.8D-01, -2.5D-01, -1.2D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.558852 1 O s 2 -0.725315 1 O s - 3 0.618558 1 O px 7 -0.554235 1 O px - 5 0.483204 1 O pz 16 -0.453962 2 H s - 15 -0.373461 1 O dzz 10 -0.244516 1 O dxx - 13 -0.216652 1 O dyy 9 -0.198010 1 O pz - + 6 1.558852 1 O s 3 0.784444 1 O px + 2 -0.725315 1 O s 7 -0.564773 1 O px + 16 -0.453962 2 H s 13 -0.320914 1 O dyy + 10 -0.297062 1 O dxx 15 -0.216652 1 O dzz + 8 -0.165578 1 O py + Vector 11 Occ=0.000000D+00 E= 1.166363D+00 - MO Center= -1.4D-01, 5.3D-15, -1.7D-03, r^2= 1.1D+00 + MO Center= -1.2D-01, -8.4D-02, 1.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.038886 1 O py 4 0.959143 1 O py - + 9 -1.038886 1 O pz 5 0.959143 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.363342D+00 - MO Center= -2.3D-01, -1.1D-16, 1.5D-01, r^2= 1.3D+00 + MO Center= -9.8D-02, -2.5D-01, -2.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.209673 1 O pz 17 -0.934087 2 H s - 5 -0.850836 1 O pz 7 -0.764472 1 O px - 6 0.586524 1 O s 3 0.537462 1 O px - 19 0.470151 3 H s 2 -0.238616 1 O s - 16 0.162524 2 H s - + 8 1.427991 1 O py 4 -1.004253 1 O py + 17 0.934087 2 H s 6 -0.586524 1 O s + 19 -0.470151 3 H s 2 0.238616 1 O s + 16 -0.162524 2 H s + Vector 13 Occ=0.000000D+00 E= 1.445797D+00 - MO Center= 2.6D-01, 9.2D-17, 2.9D-01, r^2= 1.2D+00 + MO Center= 3.8D-01, -8.7D-02, 2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.028880 1 O s 2 -1.252572 1 O s - 7 0.916995 1 O px 17 -0.851653 2 H s - 9 0.780677 1 O pz 3 -0.517222 1 O px - 15 -0.511347 1 O dzz 10 -0.479441 1 O dxx - 18 -0.424436 3 H s 16 -0.333608 2 H s - + 6 3.028879 1 O s 2 -1.252572 1 O s + 7 1.200735 1 O px 17 -0.851653 2 H s + 13 -0.604096 1 O dyy 3 -0.593661 1 O px + 18 -0.424436 3 H s 10 -0.386691 1 O dxx + 16 -0.333608 2 H s 19 -0.332052 3 H s + Vector 14 Occ=0.000000D+00 E= 2.036160D+00 - MO Center= -1.8D-01, -1.8D-16, -3.2D-02, r^2= 6.2D-01 + MO Center= -1.6D-01, -8.0D-02, -1.1D-16, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.523649 1 O dxz 10 0.477562 1 O dxx - 13 -0.289839 1 O dyy 6 -0.158301 1 O s - + 10 0.988852 1 O dxx 13 -0.650958 1 O dyy + 15 -0.289839 1 O dzz 6 -0.158301 1 O s + Vector 15 Occ=0.000000D+00 E= 2.053742D+00 - MO Center= -1.5D-01, 8.3D-16, -1.6D-02, r^2= 6.1D-01 + MO Center= -1.3D-01, -7.3D-02, 1.9D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.703081 1 O dyz 11 -0.313624 1 O dxy - + 14 1.562165 1 O dyz 12 -0.747320 1 O dxz + center of mass -------------- - x = -0.14821932 y = 0.00000000 z = 0.05543903 + x = -0.08732571 y = -0.13197251 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.598990529194 0.000000000000 1.281229929652 - 0.000000000000 8.052961421137 0.000000000000 - 1.281229929652 0.000000000000 4.453970891942 - + 5.112901303578 -0.802488351356 0.000000000000 + -0.802488351356 2.940060152042 0.000000000000 + 0.000000000000 0.000000000000 8.052961455619 + Mulliken analysis of the total density -------------------------------------- @@ -3162,32 +14095,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.787233 0.000000 -0.447809 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.481803 0.000000 1.046897 - - 2 2 0 0 -3.794875 0.000000 4.196507 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.665470 0.000000 -1.433833 - 2 0 2 0 -5.540691 0.000000 0.000000 + + 1 1 0 0 0.920082 0.000000 0.253065 + 1 0 1 0 0.072938 0.000000 -1.110175 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.348103 0.000000 2.635597 + 2 1 1 0 0.095982 0.000000 0.714574 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011043 0.000000 5.186482 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.564271 0.000000 3.625572 + 2 0 0 2 -5.540691 0.000000 0.000000 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -3197,59 +14130,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O -0.279641 0.000000 -0.007136 -0.124865 0.000000 0.038681 - 2 H -0.097832 0.000000 1.779952 -0.000052 0.000000 -0.000087 - 3 H 1.887152 0.000000 -0.675971 0.124917 0.000000 -0.038594 - + 1 O -0.230429 -0.158596 0.000000 -0.078282 -0.104688 0.000000 + 2 H 0.967082 -1.497515 0.000000 -0.000094 0.000040 -0.000000 + 3 H 1.129412 1.656112 0.000000 0.078375 0.104648 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00704 3.4 +@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00628 3.8 ok ok Internal coordinate gradient before constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95057 -0.00009 - 2*Stretch OH2 3 1 1.20000 0.13074 - 3 Bend HOH 3 1 2 101.34518 0.00004 - + 1*Stretch r 1 3 1.20000 0.13074 + 2 Stretch 1 2 0.95057 -0.00009 + 3 Bend 2 1 3 101.34517 0.00004 + Internal coordinate gradient after constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95057 -0.00009 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.34518 0.00004 - + 1*Stretch r 1 3 1.20000 -0.00000 + 2 Stretch 1 2 0.95057 -0.00009 + 3 Bend 2 1 3 101.34517 0.00004 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -3258,8 +14191,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -3273,7 +14206,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 3.4s + Forming initial guess at 3.8s Loading old vectors from job with title : @@ -3281,7 +14214,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 3.4s + Starting SCF solution at 3.8s @@ -3297,28 +14230,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698056979 3.26D-04 1.29D-04 0.9 - 2 -75.9698057067 7.75D-06 2.98D-06 0.9 + 1 -75.9698056979 3.26D-04 1.29D-04 3.7 + 2 -75.9698057066 7.75D-06 2.98D-06 3.7 Final RHF results ------------------ - Total SCF energy = -75.969805706704 - One-electron energy = -121.369573627363 - Two-electron energy = 37.102030109034 - Nuclear repulsion energy = 8.297737811624 + Total SCF energy = -75.969805706648 + One-electron energy = -121.369573623581 + Two-electron energy = 37.102030106832 + Nuclear repulsion energy = 8.297737810101 Time for solution = 0.0s @@ -3342,135 +14272,135 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4459 14 2.0361 15 2.0538 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304045D+00 - MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + MO Center= 3.5D-02, -1.5D-01, -1.0D-16, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480398 1 O s 6 0.470500 1 O s 1 -0.212612 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.529342D-01 - MO Center= 2.9D-02, -4.7D-16, 7.3D-02, r^2= 8.4D-01 + MO Center= 6.6D-02, -4.2D-02, -1.2D-17, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.493831 1 O pz 9 0.309737 1 O pz - 16 0.254583 2 H s 6 -0.174319 1 O s - 18 -0.158785 3 H s - + 4 0.465484 1 O py 8 0.300167 1 O py + 16 -0.254583 2 H s 3 -0.199473 1 O px + 6 0.174319 1 O s 18 0.158785 3 H s + Vector 4 Occ=2.000000D+00 E=-5.478897D-01 - MO Center= -1.3D-02, 5.7D-16, -6.8D-02, r^2= 8.7D-01 + MO Center= -5.1D-02, 4.8D-02, 5.0D-17, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.495076 1 O px 7 0.377742 1 O px + 3 0.501301 1 O px 7 0.378016 1 O px 6 -0.265203 1 O s 18 0.202237 3 H s - 19 0.189215 3 H s 5 0.171450 1 O pz - + 19 0.189215 3 H s 4 0.152293 1 O py + Vector 5 Occ=2.000000D+00 E=-4.951894D-01 - MO Center= -1.4D-01, 3.3D-16, 9.3D-03, r^2= 6.0D-01 + MO Center= -1.0D-01, -8.8D-02, 2.5D-16, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.645019 1 O py 8 0.505774 1 O py - + 5 0.645019 1 O pz 9 0.505774 1 O pz + Vector 6 Occ=0.000000D+00 E= 1.659083D-01 - MO Center= 8.1D-01, 5.3D-17, -6.7D-02, r^2= 2.1D+00 + MO Center= 6.1D-01, 5.3D-01, 1.9D-18, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.091606 3 H s 6 0.993771 1 O s - 17 -0.558485 2 H s 7 0.540100 1 O px - 3 0.306778 1 O px - + 17 -0.558485 2 H s 7 0.473620 1 O px + 8 0.266992 1 O py 3 0.251029 1 O px + 4 0.176411 1 O py + Vector 7 Occ=0.000000D+00 E= 2.772512D-01 - MO Center= 1.3D-01, 2.0D-18, 9.5D-01, r^2= 2.2D+00 + MO Center= 6.6D-01, -7.0D-01, 5.4D-18, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.630608 2 H s 6 -0.716190 1 O s - 9 -0.709454 1 O pz 19 -0.691865 3 H s - 5 -0.301547 1 O pz 7 0.226896 1 O px - + 8 0.707327 1 O py 19 -0.691865 3 H s + 4 0.318313 1 O py 7 -0.233444 1 O px + Vector 8 Occ=0.000000D+00 E= 9.342926D-01 - MO Center= 8.4D-01, 2.4D-17, -3.4D-01, r^2= 1.4D+00 + MO Center= 4.8D-01, 7.7D-01, -2.0D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.163107 3 H s 18 1.124243 3 H s 6 0.561157 1 O s 16 -0.294181 2 H s - 3 -0.251539 1 O px 17 0.245453 2 H s - 2 -0.225050 1 O s 9 0.170801 1 O pz - 12 -0.162609 1 O dxz - + 11 0.266898 1 O dxy 17 0.245453 2 H s + 2 -0.225050 1 O s 3 -0.185928 1 O px + 7 0.177990 1 O px 4 -0.172036 1 O py + Vector 9 Occ=0.000000D+00 E= 1.100558D+00 - MO Center= -5.7D-03, -1.2D-16, 3.0D-01, r^2= 1.5D+00 + MO Center= 1.7D-01, -2.4D-01, -2.6D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.183368 1 O s 16 1.069018 2 H s 2 -0.705792 1 O s 17 -0.674249 2 H s - 9 -0.605466 1 O pz 19 -0.365792 3 H s - 13 -0.317837 1 O dyy 10 -0.264947 1 O dxx - 18 0.246932 3 H s - + 8 0.487731 1 O py 19 -0.365792 3 H s + 7 -0.358776 1 O px 15 -0.317837 1 O dzz + 18 0.246932 3 H s 11 -0.202449 1 O dxy + Vector 10 Occ=0.000000D+00 E= 1.144365D+00 - MO Center= -5.4D-01, -3.3D-16, -8.0D-02, r^2= 1.0D+00 + MO Center= -4.8D-01, -2.5D-01, -3.5D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.559017 1 O s 2 -0.725497 1 O s - 3 0.618611 1 O px 7 -0.554186 1 O px - 5 0.483159 1 O pz 16 -0.453631 2 H s - 15 -0.373435 1 O dzz 10 -0.244643 1 O dxx - 13 -0.216732 1 O dyy 9 -0.198231 1 O pz - + 6 1.559017 1 O s 3 0.784460 1 O px + 2 -0.725497 1 O s 7 -0.564863 1 O px + 16 -0.453631 2 H s 13 -0.320916 1 O dyy + 10 -0.297162 1 O dxx 15 -0.216732 1 O dzz + 8 -0.165370 1 O py + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 - MO Center= -1.4D-01, 5.4D-17, -1.8D-03, r^2= 1.1D+00 + MO Center= -1.2D-01, -8.4D-02, 3.8D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.038888 1 O py 4 0.959140 1 O py - + 9 -1.038888 1 O pz 5 0.959140 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.363292D+00 - MO Center= -2.3D-01, -4.6D-17, 1.5D-01, r^2= 1.3D+00 + MO Center= -9.9D-02, -2.5D-01, -1.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.209792 1 O pz 17 -0.934120 2 H s - 5 -0.850915 1 O pz 7 -0.764181 1 O px - 6 0.586939 1 O s 3 0.537307 1 O px - 19 0.470133 3 H s 2 -0.238788 1 O s - 16 0.162423 2 H s - + 8 1.427916 1 O py 4 -1.004226 1 O py + 17 0.934120 2 H s 6 -0.586939 1 O s + 19 -0.470133 3 H s 2 0.238788 1 O s + 16 -0.162423 2 H s + Vector 13 Occ=0.000000D+00 E= 1.445903D+00 - MO Center= 2.6D-01, 3.1D-16, 2.9D-01, r^2= 1.2D+00 + MO Center= 3.8D-01, -8.7D-02, 1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.028222 1 O s 2 -1.252264 1 O s - 7 0.917374 1 O px 17 -0.851144 2 H s - 9 0.780566 1 O pz 3 -0.517337 1 O px - 15 -0.511366 1 O dzz 10 -0.479434 1 O dxx - 18 -0.424700 3 H s 16 -0.333980 2 H s - + 7 1.200977 1 O px 17 -0.851144 2 H s + 13 -0.604042 1 O dyy 3 -0.593656 1 O px + 18 -0.424700 3 H s 10 -0.386758 1 O dxx + 16 -0.333980 2 H s 19 -0.331983 3 H s + Vector 14 Occ=0.000000D+00 E= 2.036116D+00 - MO Center= -1.8D-01, -8.3D-17, -3.2D-02, r^2= 6.2D-01 + MO Center= -1.6D-01, -8.0D-02, 2.5D-16, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.523837 1 O dxz 10 0.477432 1 O dxx - 13 -0.289383 1 O dyy 6 -0.158166 1 O s - + 10 0.988730 1 O dxx 13 -0.651333 1 O dyy + 15 -0.289383 1 O dzz 6 -0.158166 1 O s + Vector 15 Occ=0.000000D+00 E= 2.053760D+00 - MO Center= -1.5D-01, 6.6D-16, -1.6D-02, r^2= 6.1D-01 + MO Center= -1.3D-01, -7.3D-02, 7.6D-17, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.703210 1 O dyz 11 -0.312923 1 O dxy - + 14 1.561857 1 O dyz 12 -0.747962 1 O dxz + center of mass -------------- - x = -0.14837357 y = 0.00000000 z = 0.05529544 + x = -0.08753486 y = -0.13194701 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.598809073776 0.000000000000 1.279742099180 - 0.000000000000 8.053330723706 0.000000000000 - 1.279742099180 0.000000000000 4.454521649930 - + 5.111558128236 -0.802376780479 0.000000000000 + -0.802376780479 2.941772596418 0.000000000000 + 0.000000000000 0.000000000000 8.053330724653 + Mulliken analysis of the total density -------------------------------------- @@ -3479,27 +14409,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.787341 0.000000 -0.449107 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.481951 0.000000 1.045689 - - 2 2 0 0 -3.795143 0.000000 4.197055 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.664892 0.000000 -1.432520 - 2 0 2 0 -5.540762 0.000000 0.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.920256 0.000000 0.251306 + 1 0 1 0 0.072881 0.000000 -1.109961 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347879 0.000000 2.637037 + 2 1 1 0 0.095883 0.000000 0.714658 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011969 0.000000 5.185106 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.564705 0.000000 3.625088 + 2 0 0 2 -5.540762 0.000000 0.000000 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values Line search: step= 1.00 grad=-4.7D-08 hess= 2.3D-08 energy= -75.969806 mode=accept @@ -3508,38 +14438,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 5 -------- - - - Geometry "geometry" -> "h2o_c1" - ------------------------------- - + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 - 2 H 1.0000 -0.05163988 0.00000000 0.94188081 - 3 H 1.0000 0.99860515 0.00000000 -0.35758782 - + 1 O 8.0000 -0.12207054 -0.08390943 0.00000000 + 2 H 1.0000 0.51184639 -0.79235068 0.00000000 + 3 H 1.0000 0.59770337 0.87626010 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 8.2977378116 + Effective nuclear repulsion energy (a.u.) 8.2977378101 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4491067386 0.0000000000 1.0456891280 - + 0.2513060269 -1.1099607590 0.0000000000 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -3548,8 +14478,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -3565,12 +14495,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -75.969805706704 + Total SCF energy = -75.969805706648 NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -3580,55 +14510,55 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O -0.279826 0.000000 -0.007308 -0.124920 0.000000 0.038538 - 2 H -0.097585 0.000000 1.779897 -0.000002 0.000000 -0.000001 - 3 H 1.887090 0.000000 -0.675743 0.124923 0.000000 -0.038537 - + 1 O -0.230680 -0.158566 0.000000 -0.078411 -0.104604 0.000000 + 2 H 0.967249 -1.497326 0.000000 -0.000002 -0.000000 -0.000000 + 3 H 1.129496 1.655891 0.000000 0.078413 0.104604 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.7 +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.9 ok ok ok ok Internal coordinate gradient before constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 0.00000 - 2*Stretch OH2 3 1 1.20000 0.13073 - 3 Bend HOH 3 1 2 101.32125 0.00000 - + 1*Stretch r 1 3 1.20000 0.13073 + 2 Stretch 1 2 0.95065 -0.00000 + 3 Bend 2 1 3 101.32125 0.00000 + Internal coordinate gradient after constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 0.00000 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.32125 0.00000 - + 1*Stretch r 1 3 1.20000 -0.00000 + 2 Stretch 1 2 0.95065 -0.00000 + 3 Bend 2 1 3 101.32125 0.00000 + ---------------------- Optimization converged @@ -3637,88 +14567,88 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.7 +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.9 ok ok ok ok Internal coordinate gradient before constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 0.00000 - 2*Stretch OH2 3 1 1.20000 0.13073 - 3 Bend HOH 3 1 2 101.32125 0.00000 - + 1*Stretch r 1 3 1.20000 0.13073 + 2 Stretch 1 2 0.95065 -0.00000 + 3 Bend 2 1 3 101.32125 0.00000 + Internal coordinate gradient after constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 0.00000 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.32125 0.00000 - - - - Geometry "geometry" -> "h2o_c1" - ------------------------------- - + 1*Stretch r 1 3 1.20000 -0.00000 + 2 Stretch 1 2 0.95065 -0.00000 + 3 Bend 2 1 3 101.32125 0.00000 + + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 - 2 H 1.0000 -0.05163988 0.00000000 0.94188081 - 3 H 1.0000 0.99860515 0.00000000 -0.35758782 - + 1 O 8.0000 -0.12207054 -0.08390943 0.00000000 + 2 H 1.0000 0.51184639 -0.79235068 0.00000000 + 3 H 1.0000 0.59770337 0.87626010 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 8.2977378116 + Effective nuclear repulsion energy (a.u.) 8.2977378101 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4491067386 0.0000000000 1.0456891280 - - + 0.2513060269 -1.1099607590 0.0000000000 + + Final and change from initial internal coordinates -------------------------------------------------- + - - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 -0.24935 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.32125 -6.67875 - + 1*Stretch r 1 3 1.20000 0.00000 + 2 Stretch 1 2 0.95065 -0.24935 + 3 Bend 2 1 3 101.32125 -6.67875 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -3732,8597 +14662,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 0.9s wall: 2.6s - - + Task times cpu: 0.8s wall: 0.9s + + NWChem Input Module ------------------- - - - - - NWChem Geometry Optimization - ---------------------------- - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 1.0D-07 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = user - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 OH1 2 OH2 3 HOH - - Variables with the same non-blank name are constrained to be equal - - - Number of frozen variables = 1 - Frozen variables = 2 - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.14106846 - 2 H 1.0000 -0.97082039 0.00000000 0.56427384 - 3 H 1.0000 0.97082039 0.00000000 0.56427384 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 7.3282379250 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 3.7s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - - !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 a1 13 b1 14 b1 15 b2 - - - Starting SCF solution at 3.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.6707262289 1.72D+00 7.93D-01 1.0 - 2 -75.8671019938 7.53D-01 3.47D-01 1.0 - 3 -75.9202165424 3.54D-01 1.87D-01 1.0 - 4 -75.9266427247 1.13D-01 4.84D-02 1.0 - 5 -75.9278856713 4.39D-03 2.42D-03 1.0 - 6 -75.9278877754 6.88D-06 2.87D-06 1.0 - - - Final RHF results - ------------------ - - Total SCF energy = -75.927887775362 - One-electron energy = -119.592301668832 - Two-electron energy = 36.336175968512 - Nuclear repulsion energy = 7.328237924958 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 a1 9 b1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.6012 - 2 -1.2501 - 3 -0.5989 - 4 -0.5216 - 5 -0.4882 - 6 0.1453 - 7 0.2280 - 8 0.9418 - 9 0.9530 - 10 1.1327 - 11 1.1677 - 12 1.3621 - 13 1.4022 - 14 2.0765 - 15 2.0800 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.250097D+00 Symmetry=a1 - MO Center= -7.4D-18, 2.8D-34, -3.4D-02, r^2= 5.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.511378 1 O s 2 0.490734 1 O s - 1 -0.217990 1 O s - - Vector 3 Occ=2.000000D+00 E=-5.988840D-01 Symmetry=b1 - MO Center= 0.0D+00, 1.1D-33, 1.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.470700 1 O px 7 0.335312 1 O px - 16 -0.206755 2 H s 18 0.206755 3 H s - 17 -0.171526 2 H s 19 0.171526 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.215880D-01 Symmetry=a1 - MO Center= 4.2D-17, 6.8D-34, -6.1D-02, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.530124 1 O pz 9 0.405236 1 O pz - 6 -0.258527 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.882239D-01 Symmetry=b2 - MO Center= -9.2D-68, -1.4D-34, -1.3D-01, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649345 1 O py 8 0.501330 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.452813D-01 Symmetry=a1 - MO Center= 1.1D-16, 3.6D-33, 5.6D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.922167 1 O s 17 -0.822330 2 H s - 19 -0.822330 3 H s 9 0.498957 1 O pz - 5 0.300246 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.280094D-01 Symmetry=b1 - MO Center= -3.3D-16, 3.1D-33, 5.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.973822 2 H s 19 -0.973822 3 H s - 7 0.721684 1 O px 3 0.392560 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.418222D-01 Symmetry=a1 - MO Center= 1.9D-16, 3.5D-33, 6.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.818471 2 H s 18 0.818471 3 H s - 6 0.776887 1 O s 17 -0.770740 2 H s - 19 -0.770740 3 H s 2 -0.344766 1 O s - 5 -0.306889 1 O pz 13 -0.186019 1 O dyy - - Vector 9 Occ=0.000000D+00 E= 9.530187D-01 Symmetry=b1 - MO Center= -3.9D-16, 2.9D-33, 4.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.886074 2 H s 19 0.886074 3 H s - 16 0.835935 2 H s 18 -0.835935 3 H s - 12 -0.339140 1 O dxz 3 0.268009 1 O px - - Vector 10 Occ=0.000000D+00 E= 1.132665D+00 Symmetry=a1 - MO Center= -2.3D-17, -7.1D-35, -6.3D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.112032 1 O s 2 -1.063369 1 O s - 5 0.646814 1 O pz 9 -0.566727 1 O pz - 15 -0.380566 1 O dzz 10 -0.372380 1 O dxx - 13 -0.364923 1 O dyy 17 -0.259807 2 H s - 19 -0.259807 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.167742D+00 Symmetry=b2 - MO Center= 1.3D-66, -3.4D-34, -1.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.041170 1 O py 4 0.956241 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.362147D+00 Symmetry=b1 - MO Center= -4.9D-17, -4.2D-34, -2.7D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.420889 1 O px 3 -0.974140 1 O px - 17 0.428748 2 H s 19 -0.428748 3 H s - 12 -0.247934 1 O dxz 16 0.151422 2 H s - 18 -0.151422 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.402187D+00 Symmetry=a1 - MO Center= 5.6D-17, 3.9D-34, 3.8D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.478929 1 O s 2 -1.111258 1 O s - 9 1.111847 1 O pz 5 -0.689735 1 O pz - 10 -0.560196 1 O dxx 17 -0.430086 2 H s - 19 -0.430086 3 H s 15 -0.335463 1 O dzz - 16 -0.329648 2 H s 18 -0.329648 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.076462D+00 Symmetry=a1 - MO Center= -9.2D-19, -2.3D-35, -1.8D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.009239 1 O dzz 10 -0.555854 1 O dxx - 13 -0.409762 1 O dyy - - Vector 15 Occ=0.000000D+00 E= 2.079961D+00 Symmetry=a2 - MO Center= 2.1D-66, 4.7D-34, -1.4D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.11740896 - - moments of inertia (a.u.) - ------------------ - 3.180293791142 0.000000000000 0.000000000000 - 0.000000000000 9.964367778361 0.000000000000 - 0.000000000000 0.000000000000 6.784073987218 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 - 2 H 1 0.61 0.37 0.25 - 3 H 1 0.61 0.37 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.892671 0.000000 0.000000 - - 2 2 0 0 -2.543318 0.000000 6.731401 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.718034 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.549772 0.000000 2.842612 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.266581 0.000000 0.000000 -0.135502 - 2 H -1.834585 0.000000 1.066323 -0.113167 0.000000 0.067751 - 3 H 1.834585 0.000000 1.066323 0.113167 0.000000 0.067751 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 4.2 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.20000 0.13138 - 2*Stretch OH2 3 1 1.20000 0.13138 - 3 Bend HOH 3 1 2 108.00000 0.01405 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.20000 0.13138 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 108.00000 0.01405 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 4.2s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 a1 9 b1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 4.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9547364677 1.39D-01 5.70D-02 1.1 - 2 -75.9560098006 1.03D-02 4.17D-03 1.1 - 3 -75.9560216259 3.59D-05 2.02D-05 1.2 - - - Final RHF results - ------------------ - - Total SCF energy = -75.956021625902 - One-electron energy = -120.273462260985 - Two-electron energy = 36.621505776218 - Nuclear repulsion energy = 7.695934858865 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5972 - 2 -1.2693 - 3 -0.6130 - 4 -0.5434 - 5 -0.4923 - 6 0.1641 - 7 0.2429 - 8 0.9467 - 9 0.9898 - 10 1.1304 - 11 1.1656 - 12 1.3469 - 13 1.4424 - 14 2.0533 - 15 2.0735 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.269344D+00 Symmetry=a1 - MO Center= -3.7D-18, 2.8D-35, -2.6D-02, r^2= 5.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500521 1 O s 2 0.486141 1 O s - 1 -0.215922 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.130335D-01 Symmetry=b1 - MO Center= 0.0D+00, -4.5D-37, 1.1D-01, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.482322 1 O px 7 0.333935 1 O px - 16 -0.210187 2 H s 18 0.210187 3 H s - 17 -0.162970 2 H s 19 0.162970 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.434344D-01 Symmetry=a1 - MO Center= -1.0D-17, 7.5D-52, -9.1D-02, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.527760 1 O pz 9 0.396287 1 O pz - 6 -0.281780 1 O s 2 -0.156097 1 O s - 16 0.151998 2 H s 18 0.151998 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.922529D-01 Symmetry=b2 - MO Center= 6.5D-69, -1.2D-35, -1.4D-01, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647701 1 O py 8 0.503027 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.640876D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.0D-35, 6.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.015261 1 O s 17 -0.867920 2 H s - 19 -0.867920 3 H s 9 0.530036 1 O pz - 5 0.293095 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.428540D-01 Symmetry=b1 - MO Center= 0.0D+00, -2.7D-51, 5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.054370 2 H s 19 -1.054370 3 H s - 7 0.729691 1 O px 3 0.381366 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.466983D-01 Symmetry=b1 - MO Center= 1.1D-16, -1.1D-36, 4.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.857425 2 H s 19 0.857425 3 H s - 16 0.835906 2 H s 18 -0.835906 3 H s - 12 -0.344180 1 O dxz 3 0.207426 1 O px - - Vector 9 Occ=0.000000D+00 E= 9.898046D-01 Symmetry=a1 - MO Center= -4.2D-17, 2.9D-36, 5.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.896055 1 O s 16 0.810734 2 H s - 18 0.810734 3 H s 17 -0.743088 2 H s - 19 -0.743088 3 H s 2 -0.439471 1 O s - 5 -0.352173 1 O pz 13 -0.225410 1 O dyy - - Vector 10 Occ=0.000000D+00 E= 1.130381D+00 Symmetry=a1 - MO Center= -1.7D-17, 2.5D-36, -6.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.055363 1 O s 2 -1.031706 1 O s - 5 0.669163 1 O pz 9 -0.581149 1 O pz - 15 -0.374852 1 O dzz 10 -0.364597 1 O dxx - 13 -0.353188 1 O dyy 17 -0.230357 2 H s - 19 -0.230357 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.165557D+00 Symmetry=b2 - MO Center= -3.6D-68, 1.8D-34, -1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.040257 1 O py 4 0.957355 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.346930D+00 Symmetry=b1 - MO Center= -9.7D-17, -6.2D-36, -2.4D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.436092 1 O px 3 -0.990956 1 O px - 17 0.540645 2 H s 19 -0.540645 3 H s - 12 -0.172481 1 O dxz - - Vector 13 Occ=0.000000D+00 E= 1.442419D+00 Symmetry=a1 - MO Center= 1.2D-16, -9.0D-35, 3.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.636172 1 O s 9 1.185864 1 O pz - 2 -1.138409 1 O s 5 -0.653273 1 O pz - 10 -0.581256 1 O dxx 17 -0.464271 2 H s - 19 -0.464271 3 H s 16 -0.392206 2 H s - 18 -0.392206 3 H s 15 -0.371744 1 O dzz - - Vector 14 Occ=0.000000D+00 E= 2.053315D+00 Symmetry=a1 - MO Center= -2.4D-18, -3.1D-35, -1.9D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.989035 1 O dzz 10 -0.657804 1 O dxx - 13 -0.288503 1 O dyy - - Vector 15 Occ=0.000000D+00 E= 2.073472D+00 Symmetry=a2 - MO Center= 1.9D-70, 1.7D-34, -1.6D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.14054815 - - moments of inertia (a.u.) - ------------------ - 3.382451631969 0.000000000000 0.000000000000 - 0.000000000000 9.005526409769 0.000000000000 - 0.000000000000 0.000000000000 5.623074777799 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.79 2.00 0.92 2.73 0.99 2.10 0.06 - 2 H 1 0.61 0.39 0.22 - 3 H 1 0.61 0.39 0.22 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.938390 0.000000 -0.194651 - - 2 2 0 0 -2.948689 0.000000 5.579416 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.644969 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.412333 0.000000 3.027093 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-1.7D-02 hess=-1.1D-02 energy= -75.956022 mode=negative - new step= 2.00 predicted energy= -76.006561 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.16530541 - 2 H 1.0000 -0.79791082 0.00000000 0.57639232 - 3 H 1.0000 0.79791082 0.00000000 0.57639232 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.1036689941 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.3206083858 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 4.5s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 4.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9761167489 1.54D-01 6.12D-02 1.2 - 2 -75.9776222583 1.09D-02 4.54D-03 1.2 - 3 -75.9776353897 4.32D-05 2.36D-05 1.2 - - - Final RHF results - ------------------ - - Total SCF energy = -75.977635389651 - One-electron energy = -121.017024686657 - Two-electron energy = 36.935720302945 - Nuclear repulsion energy = 8.103668994060 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5916 - 2 -1.2922 - 3 -0.6257 - 4 -0.5668 - 5 -0.4964 - 6 0.1788 - 7 0.2590 - 8 0.9408 - 9 1.0487 - 10 1.1289 - 11 1.1638 - 12 1.3412 - 13 1.4787 - 14 2.0294 - 15 2.0675 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.292201D+00 Symmetry=a1 - MO Center= -3.3D-18, 2.8D-35, -8.3D-03, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.485430 1 O s 2 0.481170 1 O s - 1 -0.213434 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.257395D-01 Symmetry=b1 - MO Center= 0.0D+00, -9.4D-37, 1.0D-01, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.494639 1 O px 7 0.332736 1 O px - 16 -0.212807 2 H s 18 0.212807 3 H s - 17 -0.156371 2 H s 19 0.156371 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.668207D-01 Symmetry=a1 - MO Center= 0.0D+00, 3.9D-37, -1.2D-01, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.525452 1 O pz 9 0.385493 1 O pz - 6 -0.307990 1 O s 2 -0.168822 1 O s - 16 0.155823 2 H s 18 0.155823 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.963850D-01 Symmetry=b2 - MO Center= -1.0D-68, -1.1D-35, -1.5D-01, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646019 1 O py 8 0.504731 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.788133D-01 Symmetry=a1 - MO Center= 0.0D+00, -7.4D-36, 6.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.107724 1 O s 17 -0.908754 2 H s - 19 -0.908754 3 H s 9 0.556643 1 O pz - 5 0.283299 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.589840D-01 Symmetry=b1 - MO Center= 1.1D-16, 6.1D-37, 6.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.155962 2 H s 19 -1.155962 3 H s - 7 0.738369 1 O px 3 0.368881 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.408441D-01 Symmetry=b1 - MO Center= 2.2D-16, -3.2D-36, 3.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.832410 2 H s 18 -0.832410 3 H s - 17 -0.819127 2 H s 19 0.819127 3 H s - 12 -0.335261 1 O dxz 7 0.204762 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.048712D+00 Symmetry=a1 - MO Center= -3.5D-17, 3.0D-36, 5.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.141048 1 O s 16 0.794931 2 H s - 18 0.794931 3 H s 17 -0.729390 2 H s - 19 -0.729390 3 H s 2 -0.596091 1 O s - 5 -0.371476 1 O pz 13 -0.287950 1 O dyy - - Vector 10 Occ=0.000000D+00 E= 1.128881D+00 Symmetry=a1 - MO Center= -3.7D-17, 3.7D-36, -6.6D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.936238 1 O s 2 -0.967969 1 O s - 5 0.710898 1 O pz 9 -0.603980 1 O pz - 15 -0.364550 1 O dzz 10 -0.353957 1 O dxx - 13 -0.326133 1 O dyy 17 -0.166674 2 H s - 19 -0.166674 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.163824D+00 Symmetry=b2 - MO Center= -3.6D-68, 9.7D-35, -1.6D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.039325 1 O py 4 0.958490 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.341233D+00 Symmetry=b1 - MO Center= 6.9D-17, 3.2D-50, -2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.440490 1 O px 3 -1.003803 1 O px - 17 0.660124 2 H s 19 -0.660124 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.478684D+00 Symmetry=a1 - MO Center= -2.8D-16, -1.0D-34, 2.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.779590 1 O s 9 1.267620 1 O pz - 2 -1.150126 1 O s 5 -0.605490 1 O pz - 10 -0.579403 1 O dxx 17 -0.494874 2 H s - 19 -0.494874 3 H s 16 -0.459810 2 H s - 18 -0.459810 3 H s 15 -0.424860 1 O dzz - - Vector 14 Occ=0.000000D+00 E= 2.029400D+00 Symmetry=a1 - MO Center= -1.3D-18, -1.8D-35, -2.0D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.942278 1 O dzz 10 -0.764677 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 2.067474D+00 Symmetry=a2 - MO Center= -1.4D-68, 1.5D-34, -1.7D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.15552140 - - moments of inertia (a.u.) - ------------------ - 3.516586294322 0.000000000000 0.000000000000 - 0.000000000000 8.099287099627 0.000000000000 - 0.000000000000 0.000000000000 4.582700805305 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.92 2.76 0.98 2.09 0.06 - 2 H 1 0.60 0.41 0.19 - 3 H 1 0.60 0.41 0.19 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.976657 0.000000 -0.320608 - - 2 2 0 0 -3.313710 0.000000 4.547120 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.569597 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.276929 0.000000 3.153476 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.312382 0.000000 0.000000 -0.149933 - 2 H -1.507833 0.000000 1.089224 -0.063622 0.000000 0.074967 - 3 H 1.507833 0.000000 1.089224 0.063622 0.000000 0.074967 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.97763539 -5.0D-02 0.09764 0.05684 0.15534 0.32715 4.7 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.08939 0.09764 - 2*Stretch OH2 3 1 1.08939 0.09764 - 3 Bend HOH 3 1 2 94.18203 -0.01263 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.08939 0.09764 - 2*Stretch OH2 3 1 1.08939 0.00000 - 3 Bend HOH 3 1 2 94.18203 -0.01263 - - Restricting large step in mode 2 eval= 2.3D-01 step=-4.3D-01 new=-3.0D-01 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 4.8s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 4.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9970627829 2.27D-01 9.97D-02 1.3 - 2 -76.0008207077 1.83D-02 1.08D-02 1.3 - 3 -76.0008676005 9.08D-05 4.30D-05 1.3 - - - Final RHF results - ------------------ - - Total SCF energy = -76.000867600464 - One-electron energy = -122.235440481611 - Two-electron energy = 37.470611672587 - Nuclear repulsion energy = 8.763961208561 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5764 - 2 -1.3266 - 3 -0.6604 - 4 -0.5843 - 5 -0.4995 - 6 0.1974 - 7 0.2871 - 8 0.9627 - 9 1.1209 - 10 1.1490 - 11 1.1645 - 12 1.3564 - 13 1.4802 - 14 2.0074 - 15 2.0530 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.326577D+00 Symmetry=a1 - MO Center= -3.8D-18, 2.8D-35, 5.2D-02, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475689 1 O s 6 0.456359 1 O s - 1 -0.210093 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.604064D-01 Symmetry=b1 - MO Center= 1.4D-17, -5.6D-37, 1.1D-01, r^2= 8.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.506212 1 O px 7 0.323174 1 O px - 16 -0.220599 2 H s 18 0.220599 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.842903D-01 Symmetry=a1 - MO Center= -3.5D-18, 6.6D-37, -1.4D-01, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.535183 1 O pz 9 0.383274 1 O pz - 6 -0.334505 1 O s 2 -0.176855 1 O s - 16 0.153183 2 H s 18 0.153183 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.994719D-01 Symmetry=b2 - MO Center= -3.0D-68, -9.4D-36, -1.1D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.642612 1 O py 8 0.508242 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.974402D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.6D-36, 7.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.273523 1 O s 17 -0.979574 2 H s - 19 -0.979574 3 H s 9 0.555811 1 O pz - 5 0.252147 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.871246D-01 Symmetry=b1 - MO Center= 1.1D-16, -3.0D-38, 6.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.318278 2 H s 19 -1.318278 3 H s - 7 0.779669 1 O px 3 0.347962 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.626701D-01 Symmetry=b1 - MO Center= -1.7D-16, -5.3D-36, 2.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.830149 2 H s 18 -0.830149 3 H s - 17 -0.671127 2 H s 19 0.671127 3 H s - 7 0.431733 1 O px 12 -0.324348 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.120900D+00 Symmetry=a1 - MO Center= -5.2D-17, -1.4D-37, -5.4D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.058261 1 O s 2 -1.087685 1 O s - 17 -0.606256 2 H s 19 -0.606256 3 H s - 16 0.569458 2 H s 18 0.569458 3 H s - 9 -0.447488 1 O pz 13 -0.444061 1 O dyy - 15 -0.325670 1 O dzz 10 -0.259533 1 O dxx - - Vector 10 Occ=0.000000D+00 E= 1.149035D+00 Symmetry=a1 - MO Center= -1.9D-16, 1.1D-35, -5.3D-02, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.836775 1 O pz 16 -0.560692 2 H s - 18 -0.560692 3 H s 9 -0.522176 1 O pz - 6 0.502851 1 O s 17 0.355791 2 H s - 19 0.355791 3 H s 10 -0.205874 1 O dxx - 2 -0.192323 1 O s 15 -0.162447 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.164488D+00 Symmetry=b2 - MO Center= -3.6D-68, 9.4D-35, -1.3D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037541 1 O py 4 0.960766 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.356355D+00 Symmetry=b1 - MO Center= -1.0D-16, -5.4D-36, -9.9D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.472815 1 O px 3 -1.020441 1 O px - 17 0.826689 2 H s 19 -0.826689 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.480208D+00 Symmetry=a1 - MO Center= 4.0D-16, -1.0D-34, 3.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.138543 1 O s 9 1.305168 1 O pz - 2 -1.233444 1 O s 10 -0.603304 1 O dxx - 17 -0.603888 2 H s 19 -0.603888 3 H s - 5 -0.524356 1 O pz 16 -0.482400 2 H s - 18 -0.482400 3 H s 15 -0.443641 1 O dzz - - Vector 14 Occ=0.000000D+00 E= 2.007389D+00 Symmetry=a1 - MO Center= 1.3D-18, -1.8D-35, -1.7D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.939090 1 O dzz 10 -0.769766 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 2.053037D+00 Symmetry=a2 - MO Center= -2.8D-68, 1.5D-34, -1.3D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.10185199 - - moments of inertia (a.u.) - ------------------ - 3.047880423532 0.000000000000 0.000000000000 - 0.000000000000 6.923084957126 0.000000000000 - 0.000000000000 0.000000000000 3.875204533594 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.84 2.00 0.91 2.83 0.95 2.07 0.08 - 2 H 1 0.58 0.44 0.14 - 3 H 1 0.58 0.44 0.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.963243 0.000000 0.130868 - - 2 2 0 0 -3.414071 0.000000 3.845116 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.451050 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.188414 0.000000 2.725970 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-1.5D-02 hess=-8.4D-03 energy= -76.000868 mode=negative - new step= 2.00 predicted energy= -76.040951 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.09653923 - 2 H 1.0000 -0.67022673 0.00000000 0.54200923 - 3 H 1.0000 0.67022673 0.00000000 0.54200923 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.5410426128 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.5890363169 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 5.1s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 5.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9993043110 2.66D-01 1.26D-01 1.4 - 2 -76.0034050529 1.11D-01 6.45D-02 1.4 - 3 -76.0040385847 4.67D-03 2.02D-03 1.4 - 4 -76.0040409591 1.57D-05 8.69D-06 1.4 - - - Final RHF results - ------------------ - - Total SCF energy = -76.004040959128 - One-electron energy = -123.618324472354 - Two-electron energy = 38.073240900428 - Nuclear repulsion energy = 9.541042612798 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5598 - 2 -1.3706 - 3 -0.6992 - 4 -0.6018 - 5 -0.5045 - 6 0.2131 - 7 0.3122 - 8 0.9917 - 9 1.1304 - 10 1.1648 - 11 1.2538 - 12 1.3848 - 13 1.4802 - 14 1.9823 - 15 2.0367 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.370551D+00 Symmetry=a1 - MO Center= -1.5D-17, 2.7D-35, 1.1D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.471825 1 O s 6 0.416889 1 O s - 1 -0.207059 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.991749D-01 Symmetry=b1 - MO Center= -6.9D-18, -1.6D-37, 1.3D-01, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.519799 1 O px 7 0.310779 1 O px - 16 -0.228528 2 H s 18 0.228528 3 H s - - Vector 4 Occ=2.000000D+00 E=-6.018093D-01 Symmetry=a1 - MO Center= -1.1D-17, 8.9D-37, -1.6D-01, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.544498 1 O pz 9 0.378713 1 O pz - 6 -0.358767 1 O s 2 -0.184646 1 O s - - Vector 5 Occ=2.000000D+00 E=-5.045438D-01 Symmetry=b2 - MO Center= -5.1D-68, -8.0D-36, -7.4D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.640357 1 O py 8 0.510449 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.130928D-01 Symmetry=a1 - MO Center= 0.0D+00, -1.0D-35, 7.9D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.449015 1 O s 17 -1.050484 2 H s - 19 -1.050484 3 H s 9 0.546267 1 O pz - 5 0.219140 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.122455D-01 Symmetry=b1 - MO Center= -4.4D-16, 4.4D-37, 7.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.508669 2 H s 19 -1.508669 3 H s - 7 0.818883 1 O px 3 0.323686 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.916516D-01 Symmetry=b1 - MO Center= 1.4D-17, 6.7D-52, 8.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.824854 2 H s 18 -0.824854 3 H s - 7 0.711682 1 O px 17 -0.447127 2 H s - 19 0.447127 3 H s 12 -0.301930 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.130375D+00 Symmetry=a1 - MO Center= -5.2D-17, 5.1D-36, -5.5D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.784215 1 O s 2 -0.943557 1 O s - 9 -0.773865 1 O pz 5 0.648173 1 O pz - 13 -0.355511 1 O dyy 15 -0.340894 1 O dzz - 10 -0.302750 1 O dxx 17 -0.283137 2 H s - 19 -0.283137 3 H s 16 0.240535 2 H s - - Vector 10 Occ=0.000000D+00 E= 1.164779D+00 Symmetry=b2 - MO Center= -2.6D-68, 9.0D-35, -9.3D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.036433 1 O py 4 0.962230 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.253836D+00 Symmetry=a1 - MO Center= -3.8D-17, 8.1D-36, 4.4D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.877948 1 O s 16 0.747653 2 H s - 18 0.747653 3 H s 5 -0.667262 1 O pz - 17 -0.614371 2 H s 19 -0.614371 3 H s - 2 -0.564839 1 O s 13 -0.312885 1 O dyy - 9 0.250228 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.384766D+00 Symmetry=b1 - MO Center= -2.1D-16, 4.3D-50, 1.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.472998 1 O px 3 -1.035617 1 O px - 17 1.003692 2 H s 19 -1.003692 3 H s - 16 -0.163093 2 H s 18 0.163093 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.480249D+00 Symmetry=a1 - MO Center= 2.2D-16, -9.9D-35, 3.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.505856 1 O s 9 1.321796 1 O pz - 2 -1.297840 1 O s 17 -0.710105 2 H s - 19 -0.710105 3 H s 10 -0.618011 1 O dxx - 16 -0.527266 2 H s 18 -0.527266 3 H s - 15 -0.454001 1 O dzz 5 -0.404275 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.982342D+00 Symmetry=a1 - MO Center= -3.5D-18, -1.7D-35, -1.4D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.935018 1 O dzz 10 -0.775652 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 2.036695D+00 Symmetry=a2 - MO Center= -4.9D-68, 1.3D-34, -9.7D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.04738704 - - moments of inertia (a.u.) - ------------------ - 2.606484202228 0.000000000000 0.000000000000 - 0.000000000000 5.839860698392 0.000000000000 - 0.000000000000 0.000000000000 3.233376496164 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.85 2.00 0.91 2.91 0.91 2.03 0.09 - 2 H 1 0.58 0.48 0.10 - 3 H 1 0.58 0.48 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.940191 0.000000 0.589036 - - 2 2 0 0 -3.501719 0.000000 3.208272 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.325982 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.092922 0.000000 2.364425 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.182433 0.000000 0.000000 0.005875 - 2 H -1.266545 0.000000 1.024249 0.044407 0.000000 -0.002937 - 3 H 1.266545 0.000000 1.024249 -0.044407 0.000000 -0.002937 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.00404096 -2.6D-02 0.03418 0.02493 0.12551 0.24129 5.4 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.92571 -0.03418 - 2*Stretch OH2 3 1 0.92571 -0.03418 - 3 Bend HOH 3 1 2 92.77309 -0.02639 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.92571 -0.03418 - 2*Stretch OH2 3 1 0.92571 0.00000 - 3 Bend HOH 3 1 2 92.77309 -0.02639 - - Restricting large step in mode 1 eval= 7.2D-02 step= 3.2D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.98 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 5.4s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 5.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0091842450 1.32D-01 5.65D-02 1.5 - 2 -76.0102029797 5.66D-03 2.61D-03 1.5 - 3 -76.0102049892 1.12D-05 4.56D-06 1.6 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010204989241 - One-electron energy = -123.344571250051 - Two-electron energy = 37.969895643916 - Nuclear repulsion energy = 9.364470616894 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5585 - 2 -1.3531 - 3 -0.7110 - 4 -0.5796 - 5 -0.5002 - 6 0.2137 - 7 0.3085 - 8 1.0181 - 9 1.1350 - 10 1.1670 - 11 1.2021 - 12 1.3847 - 13 1.4449 - 14 2.0081 - 15 2.0319 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.353069D+00 Symmetry=a1 - MO Center= -2.3D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.474835 1 O s 6 0.430225 1 O s - 1 -0.208897 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.110044D-01 Symmetry=b1 - MO Center= 2.1D-17, 1.1D-36, 1.5D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.511869 1 O px 7 0.305331 1 O px - 16 -0.231604 2 H s 18 0.231604 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.796433D-01 Symmetry=a1 - MO Center= -9.5D-18, 2.1D-50, -1.3D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.554227 1 O pz 9 0.397643 1 O pz - 6 -0.334677 1 O s 2 -0.169606 1 O s - - Vector 5 Occ=2.000000D+00 E=-5.001537D-01 Symmetry=b2 - MO Center= -3.7D-68, -8.4D-36, -4.5D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639610 1 O py 8 0.511408 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.136642D-01 Symmetry=a1 - MO Center= 1.1D-16, -1.0D-35, 7.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.445321 1 O s 17 -1.053199 2 H s - 19 -1.053199 3 H s 9 0.515951 1 O pz - 5 0.213808 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.084523D-01 Symmetry=b1 - MO Center= -3.3D-16, 3.9D-37, 6.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.437622 2 H s 19 -1.437622 3 H s - 7 0.834712 1 O px 3 0.325203 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.018126D+00 Symmetry=b1 - MO Center= 2.8D-17, 6.7D-52, 8.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.834461 2 H s 18 -0.834461 3 H s - 7 0.716818 1 O px 17 -0.423614 2 H s - 19 0.423614 3 H s 12 -0.330227 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.135035D+00 Symmetry=a1 - MO Center= -3.8D-17, 7.3D-38, -4.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.706921 1 O s 2 -0.926519 1 O s - 9 -0.786405 1 O pz 5 0.594546 1 O pz - 13 -0.365536 1 O dyy 16 0.360023 2 H s - 18 0.360023 3 H s 17 -0.354990 2 H s - 19 -0.354990 3 H s 15 -0.331311 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.167007D+00 Symmetry=b2 - MO Center= -2.7D-68, 9.4D-35, -6.2D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.036053 1 O py 4 0.962740 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.202113D+00 Symmetry=a1 - MO Center= 6.9D-17, 1.5D-35, 3.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.772098 2 H s 18 0.772098 3 H s - 5 -0.657013 1 O pz 17 -0.481574 2 H s - 19 -0.481574 3 H s 2 -0.216674 1 O s - 9 0.198999 1 O pz 13 -0.189207 1 O dyy - 10 0.169012 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384746D+00 Symmetry=b1 - MO Center= 1.4D-17, 0.0D+00, 1.9D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.518851 1 O px 3 -1.039649 1 O px - 17 0.953928 2 H s 19 -0.953928 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.444857D+00 Symmetry=a1 - MO Center= 6.2D-16, -8.0D-35, 4.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.622973 1 O s 2 -1.411563 1 O s - 9 1.210754 1 O pz 17 -0.788931 2 H s - 19 -0.788931 3 H s 10 -0.648218 1 O dxx - 5 -0.480217 1 O pz 15 -0.409405 1 O dzz - 16 -0.366410 2 H s 18 -0.366410 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.008056D+00 Symmetry=a1 - MO Center= -4.3D-18, -3.7D-35, -1.1D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.999929 1 O dzz 10 -0.622168 1 O dxx - 13 -0.318474 1 O dyy 6 -0.227210 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.031950D+00 Symmetry=a2 - MO Center= -4.2D-68, 1.5D-34, -6.6D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00064231 - - moments of inertia (a.u.) - ------------------ - 2.245877317983 0.000000000000 0.000000000000 - 0.000000000000 6.084389005140 0.000000000000 - 0.000000000000 0.000000000000 3.838511687156 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.86 2.00 0.91 2.91 0.91 2.05 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.887387 0.000000 0.993067 - - 2 2 0 0 -3.184082 0.000000 3.808709 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.347056 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.211367 0.000000 2.106029 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 0.98 grad=-9.1D-03 hess= 2.8D-03 energy= -76.010205 mode=downhill - new step= 1.60 predicted energy= -76.011306 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.04457889 - 2 H 1.0000 -0.76693501 0.00000000 0.51602906 - 3 H 1.0000 0.76693501 0.00000000 0.51602906 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2575990456 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.2763719493 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 5.7s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 5.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0102115872 8.11D-02 3.53D-02 1.6 - 2 -76.0105839610 4.06D-03 2.18D-03 1.6 - 3 -76.0105851235 9.12D-06 3.32D-06 1.6 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010585123468 - One-electron energy = -123.177111004406 - Two-electron energy = 37.908926835319 - Nuclear repulsion energy = 9.257599045619 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5571 - 2 -1.3428 - 3 -0.7167 - 4 -0.5658 - 5 -0.4971 - 6 0.2127 - 7 0.3063 - 8 1.0412 - 9 1.1291 - 10 1.1686 - 11 1.1687 - 12 1.3861 - 13 1.4237 - 14 2.0278 - 15 2.0295 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.342833D+00 Symmetry=a1 - MO Center= -1.8D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.476201 1 O s 6 0.437569 1 O s - 1 -0.209847 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.167354D-01 Symmetry=b1 - MO Center= 6.9D-18, 1.9D-36, 1.7D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.507485 1 O px 7 0.302857 1 O px - 16 -0.233042 2 H s 18 0.233042 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.658146D-01 Symmetry=a1 - MO Center= 3.5D-18, -2.3D-37, -1.1D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.560019 1 O pz 9 0.409090 1 O pz - 6 -0.320261 1 O s 2 -0.160164 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.971112D-01 Symmetry=b2 - MO Center= -2.8D-68, -8.5D-36, -2.5D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639013 1 O py 8 0.512139 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.127278D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.8D-36, 6.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.439232 1 O s 17 -1.051268 2 H s - 19 -1.051268 3 H s 9 0.493805 1 O pz - 5 0.210057 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.063204D-01 Symmetry=b1 - MO Center= 2.2D-16, 5.3D-51, 6.8D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.403109 2 H s 19 -1.403109 3 H s - 7 0.845080 1 O px 3 0.325402 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.041236D+00 Symmetry=b1 - MO Center= 8.3D-17, -1.3D-51, 8.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.842579 2 H s 18 -0.842579 3 H s - 7 0.707657 1 O px 17 -0.415708 2 H s - 19 0.415708 3 H s 12 -0.353566 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.129130D+00 Symmetry=a1 - MO Center= 1.7D-18, 4.6D-38, 3.1D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.385350 1 O s 2 -0.830035 1 O s - 9 -0.696725 1 O pz 16 0.651157 2 H s - 18 0.651157 3 H s 17 -0.491730 2 H s - 19 -0.491730 3 H s 13 -0.368588 1 O dyy - 5 0.334901 1 O pz 15 -0.291067 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168576D+00 Symmetry=a1 - MO Center= 8.3D-17, 2.1D-35, -6.1D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.797725 1 O pz 6 0.795800 1 O s - 16 -0.579055 2 H s 18 -0.579055 3 H s - 9 -0.446509 1 O pz 10 -0.295326 1 O dxx - 2 -0.265063 1 O s 17 0.257657 2 H s - 19 0.257657 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.168669D+00 Symmetry=b2 - MO Center= -2.4D-68, 9.2D-35, -4.1D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035749 1 O py 4 0.963142 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.386078D+00 Symmetry=b1 - MO Center= -4.0D-16, 1.9D-36, 1.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.555043 1 O px 3 -1.040738 1 O px - 17 0.926631 2 H s 19 -0.926631 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.423686D+00 Symmetry=a1 - MO Center= -3.7D-16, -7.4D-35, 4.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.647500 1 O s 2 -1.460967 1 O s - 9 1.125607 1 O pz 17 -0.826200 2 H s - 19 -0.826200 3 H s 10 -0.639055 1 O dxx - 5 -0.508935 1 O pz 15 -0.402788 1 O dzz - 13 -0.314495 1 O dyy 16 -0.264122 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.027767D+00 Symmetry=a1 - MO Center= -6.5D-19, -4.4D-35, -9.1D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.015022 1 O dzz 10 -0.530158 1 O dxx - 13 -0.422715 1 O dyy 6 -0.233022 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.029503D+00 Symmetry=a2 - MO Center= -4.0D-68, 1.7D-34, -4.5D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.03432024 - - moments of inertia (a.u.) - ------------------ - 2.009027480767 0.000000000000 0.000000000000 - 0.000000000000 6.242823417688 0.000000000000 - 0.000000000000 0.000000000000 4.233795936921 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.56 0.47 0.10 - 3 H 1 0.56 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.850863 0.000000 1.276372 - - 2 2 0 0 -2.974835 0.000000 4.200924 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.361326 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.288063 0.000000 1.958622 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.084242 0.000000 0.000000 0.001834 - 2 H -1.449297 0.000000 0.975154 -0.005720 0.000000 -0.000917 - 3 H 1.449297 0.000000 0.975154 0.005720 0.000000 -0.000917 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.01058512 -6.5D-03 0.00408 0.00326 0.09473 0.18121 6.0 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94998 0.00408 - 2*Stretch OH2 3 1 0.94998 0.00408 - 3 Bend HOH 3 1 2 107.66849 0.00391 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94998 0.00408 - 2*Stretch OH2 3 1 0.94998 0.00000 - 3 Bend HOH 3 1 2 107.66849 0.00391 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 6.0s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 6.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107003180 2.49D-02 1.09D-02 1.7 - 2 -76.0107388307 2.16D-04 1.41D-04 1.7 - 3 -76.0107388376 3.86D-06 1.66D-06 1.7 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010738837586 - One-electron energy = -123.195692814599 - Two-electron energy = 37.912881972542 - Nuclear repulsion energy = 9.272072004471 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5581 - 2 -1.3451 - 3 -0.7137 - 4 -0.5701 - 5 -0.4980 - 6 0.2127 - 7 0.3065 - 8 1.0320 - 9 1.1328 - 10 1.1681 - 11 1.1759 - 12 1.3847 - 13 1.4303 - 14 2.0216 - 15 2.0308 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.345081D+00 Symmetry=a1 - MO Center= -1.9D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475842 1 O s 6 0.436166 1 O s - 1 -0.209599 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.137390D-01 Symmetry=b1 - MO Center= 4.2D-17, 1.6D-36, 1.6D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508525 1 O px 7 0.304045 1 O px - 16 -0.232359 2 H s 18 0.232359 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.700636D-01 Symmetry=a1 - MO Center= 1.7D-18, -1.6D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557829 1 O pz 9 0.405301 1 O pz - 6 -0.324656 1 O s 2 -0.163231 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.980040D-01 Symmetry=b2 - MO Center= -3.0D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639271 1 O py 8 0.511837 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.127034D-01 Symmetry=a1 - MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.436705 1 O s 17 -1.050240 2 H s - 19 -1.050240 3 H s 9 0.501919 1 O pz - 5 0.212248 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.064550D-01 Symmetry=b1 - MO Center= -4.4D-16, -8.4D-39, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.409357 2 H s 19 -1.409357 3 H s - 7 0.840561 1 O px 3 0.326095 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.031966D+00 Symmetry=b1 - MO Center= -2.8D-17, -6.7D-52, 8.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839861 2 H s 18 -0.839861 3 H s - 7 0.702805 1 O px 17 -0.424888 2 H s - 19 0.424888 3 H s 12 -0.345817 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.132782D+00 Symmetry=a1 - MO Center= -1.4D-17, -2.0D-38, -1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.568597 1 O s 2 -0.894722 1 O s - 9 -0.744249 1 O pz 16 0.540553 2 H s - 18 0.540553 3 H s 5 0.449239 1 O pz - 17 -0.449650 2 H s 19 -0.449650 3 H s - 13 -0.377430 1 O dyy 15 -0.314557 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168096D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -4.9D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035879 1 O py 4 0.962970 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.175937D+00 Symmetry=a1 - MO Center= 8.5D-17, 2.0D-35, 1.2D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.745099 1 O pz 16 -0.676784 2 H s - 18 -0.676784 3 H s 6 0.473294 1 O s - 17 0.352555 2 H s 19 0.352555 3 H s - 9 -0.339490 1 O pz 10 -0.256994 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384713D+00 Symmetry=b1 - MO Center= -2.0D-16, -1.9D-38, 1.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.542649 1 O px 3 -1.040020 1 O px - 17 0.930971 2 H s 19 -0.930971 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.430341D+00 Symmetry=a1 - MO Center= 1.4D-16, -7.5D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.631652 1 O s 2 -1.443174 1 O s - 9 1.155469 1 O pz 17 -0.811071 2 H s - 19 -0.811071 3 H s 10 -0.643408 1 O dxx - 5 -0.503197 1 O pz 15 -0.403169 1 O dzz - 16 -0.298263 2 H s 18 -0.298263 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.021602D+00 Symmetry=a1 - MO Center= 8.7D-19, -4.2D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011750 1 O dzz 10 -0.560809 1 O dxx - 13 -0.388838 1 O dyy 6 -0.233406 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.030810D+00 Symmetry=a2 - MO Center= -4.0D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02130486 - - moments of inertia (a.u.) - ------------------ - 2.098997682260 0.000000000000 0.000000000000 - 0.000000000000 6.217407367912 0.000000000000 - 0.000000000000 0.000000000000 4.118409685652 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.864242 0.000000 1.166884 - - 2 2 0 0 -3.042822 0.000000 4.086433 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.359796 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.264515 0.000000 2.012289 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-2.6D-04 hess= 1.1D-04 energy= -76.010739 mode=downhill - new step= 1.22 predicted energy= -76.010744 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.05464482 - 2 H 1.0000 -0.75408874 0.00000000 0.52106202 - 3 H 1.0000 0.75408874 0.00000000 0.52106202 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2752635142 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1432189839 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 6.3s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 6.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107395454 5.44D-03 2.28D-03 1.8 - 2 -76.0107413912 1.34D-05 5.56D-06 1.8 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010741391223 - One-electron energy = -123.199786672954 - Two-electron energy = 37.913781767499 - Nuclear repulsion energy = 9.275263514233 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5583 - 2 -1.3456 - 3 -0.7131 - 4 -0.5710 - 5 -0.4982 - 6 0.2127 - 7 0.3065 - 8 1.0300 - 9 1.1333 - 10 1.1680 - 11 1.1778 - 12 1.3844 - 13 1.4319 - 14 2.0203 - 15 2.0311 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.345577D+00 Symmetry=a1 - MO Center= -2.0D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475758 1 O s 6 0.435855 1 O s - 1 -0.209544 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.130673D-01 Symmetry=b1 - MO Center= 2.8D-17, 1.5D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508759 1 O px 7 0.304312 1 O px - 16 -0.232205 2 H s 18 0.232205 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.709943D-01 Symmetry=a1 - MO Center= -3.5D-18, -1.5D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557349 1 O pz 9 0.404473 1 O pz - 6 -0.325611 1 O s 2 -0.163898 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.981958D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.5D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639325 1 O py 8 0.511774 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.126849D-01 Symmetry=a1 - MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.436118 1 O s 17 -1.049975 2 H s - 19 -1.049975 3 H s 9 0.503656 1 O pz - 5 0.212718 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.064848D-01 Symmetry=b1 - MO Center= -7.8D-16, -9.3D-39, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.410802 2 H s 19 -1.410802 3 H s - 7 0.839577 1 O px 3 0.326239 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.030013D+00 Symmetry=b1 - MO Center= -8.3D-17, -2.0D-51, 8.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839289 2 H s 18 -0.839289 3 H s - 7 0.701590 1 O px 17 -0.426995 2 H s - 19 0.426995 3 H s 12 -0.344184 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133260D+00 Symmetry=a1 - MO Center= 1.0D-16, 1.7D-37, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.597326 1 O s 2 -0.903804 1 O s - 9 -0.750507 1 O pz 16 0.518288 2 H s - 18 0.518288 3 H s 5 0.468978 1 O pz - 17 -0.440213 2 H s 19 -0.440213 3 H s - 13 -0.377778 1 O dyy 15 -0.318012 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.167973D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -5.1D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035906 1 O py 4 0.962934 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.177780D+00 Symmetry=a1 - MO Center= 9.7D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.734260 1 O pz 16 -0.692241 2 H s - 18 -0.692241 3 H s 6 0.406004 1 O s - 17 0.370028 2 H s 19 0.370028 3 H s - 9 -0.320340 1 O pz 10 -0.247788 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384428D+00 Symmetry=b1 - MO Center= -1.1D-16, -9.1D-38, 1.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.540040 1 O px 3 -1.039845 1 O px - 17 0.931951 2 H s 19 -0.931951 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.431854D+00 Symmetry=a1 - MO Center= -1.1D-16, -7.6D-35, 4.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.627687 1 O s 2 -1.439029 1 O s - 9 1.161890 1 O pz 17 -0.807570 2 H s - 19 -0.807570 3 H s 10 -0.644180 1 O dxx - 5 -0.501692 1 O pz 15 -0.403437 1 O dzz - 16 -0.305879 2 H s 18 -0.305879 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020261D+00 Symmetry=a1 - MO Center= 4.1D-18, -4.1D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.010799 1 O dzz 10 -0.567589 1 O dxx - 13 -0.381240 1 O dyy 6 -0.233051 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.031100D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.5D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.01849163 - - moments of inertia (a.u.) - ------------------ - 2.118703395240 0.000000000000 0.000000000000 - 0.000000000000 6.211853796500 0.000000000000 - 0.000000000000 0.000000000000 4.093150401260 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.92 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.867131 0.000000 1.143219 - - 2 2 0 0 -3.057658 0.000000 4.061370 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.359478 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.259382 0.000000 2.024435 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.103264 0.000000 0.000000 -0.002336 - 2 H -1.425021 0.000000 0.984664 -0.000994 0.000000 0.001168 - 3 H 1.425021 0.000000 0.984664 0.000994 0.000000 0.001168 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -76.01074139 -1.6D-04 0.00150 0.00088 0.01387 0.02446 6.5 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94873 0.00150 - 2*Stretch OH2 3 1 0.94873 0.00150 - 3 Bend HOH 3 1 2 105.28036 -0.00031 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94873 0.00150 - 2*Stretch OH2 3 1 0.94873 0.00000 - 3 Bend HOH 3 1 2 105.28036 -0.00031 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 6.5s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 6.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107447295 4.21D-03 1.57D-03 1.9 - 2 -76.0107461778 7.63D-06 3.38D-06 1.9 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010746177752 - One-electron energy = -123.217300169034 - Two-electron energy = 37.921820525403 - Nuclear repulsion energy = 9.284733465879 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5580 - 2 -1.3459 - 3 -0.7141 - 4 -0.5707 - 5 -0.4982 - 6 0.2129 - 7 0.3068 - 8 1.0315 - 9 1.1333 - 10 1.1680 - 11 1.1780 - 12 1.3850 - 13 1.4312 - 14 2.0207 - 15 2.0307 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.345923D+00 Symmetry=a1 - MO Center= -2.8D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475770 1 O s 6 0.435499 1 O s - 1 -0.209543 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.140521D-01 Symmetry=b1 - MO Center= 4.2D-17, 1.6D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508845 1 O px 7 0.303946 1 O px - 16 -0.232410 2 H s 18 0.232410 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.707231D-01 Symmetry=a1 - MO Center= -2.6D-18, -1.5D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557729 1 O pz 9 0.404875 1 O pz - 6 -0.325350 1 O s 2 -0.163618 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.981803D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639274 1 O py 8 0.511829 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.129372D-01 Symmetry=a1 - MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.438992 1 O s 17 -1.051171 2 H s - 19 -1.051171 3 H s 9 0.502564 1 O pz - 5 0.212019 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.067659D-01 Symmetry=b1 - MO Center= -6.7D-16, -9.5D-40, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.412479 2 H s 19 -1.412479 3 H s - 7 0.840604 1 O px 3 0.325796 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.031529D+00 Symmetry=b1 - MO Center= -1.8D-16, -6.7D-52, 8.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839490 2 H s 18 -0.839490 3 H s - 7 0.707171 1 O px 17 -0.422062 2 H s - 19 0.422062 3 H s 12 -0.344776 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133300D+00 Symmetry=a1 - MO Center= 3.6D-17, -2.7D-38, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.583924 1 O s 2 -0.898806 1 O s - 9 -0.753978 1 O pz 16 0.520771 2 H s - 18 0.520771 3 H s 5 0.469584 1 O pz - 17 -0.438585 2 H s 19 -0.438585 3 H s - 13 -0.376409 1 O dyy 15 -0.316955 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168031D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -5.0D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035881 1 O py 4 0.962968 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.178035D+00 Symmetry=a1 - MO Center= -3.5D-18, 2.0D-35, 1.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.733820 1 O pz 16 -0.691770 2 H s - 18 -0.691770 3 H s 6 0.419047 1 O s - 17 0.366362 2 H s 19 0.366362 3 H s - 9 -0.319176 1 O pz 10 -0.250390 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384976D+00 Symmetry=b1 - MO Center= -4.9D-17, -6.3D-40, 1.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.541091 1 O px 3 -1.040219 1 O px - 17 0.933892 2 H s 19 -0.933892 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.431163D+00 Symmetry=a1 - MO Center= -3.3D-16, -7.6D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.635747 1 O s 2 -1.442910 1 O s - 9 1.158361 1 O pz 17 -0.811553 2 H s - 19 -0.811553 3 H s 10 -0.643868 1 O dxx - 5 -0.501531 1 O pz 15 -0.403542 1 O dzz - 16 -0.301388 2 H s 18 -0.301388 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020667D+00 Symmetry=a1 - MO Center= 6.1D-18, -4.2D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011301 1 O dzz 10 -0.563997 1 O dxx - 13 -0.385243 1 O dyy 6 -0.233862 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.030671D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02066018 - - moments of inertia (a.u.) - ------------------ - 2.103505324042 0.000000000000 0.000000000000 - 0.000000000000 6.199843439188 0.000000000000 - 0.000000000000 0.000000000000 4.096338115146 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.865242 0.000000 1.161461 - - 2 2 0 0 -3.051722 0.000000 4.064533 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.357868 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.260723 0.000000 2.015055 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-5.1D-06 hess= 3.4D-07 energy= -76.010746 mode=restrict - new step= 4.00 predicted energy= -76.010756 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.04913267 - 2 H 1.0000 -0.75523210 0.00000000 0.51830595 - 3 H 1.0000 0.75523210 0.00000000 0.51830595 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.3132828120 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.2161341801 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 6.8s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 6.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107084830 1.27D-02 4.73D-03 1.9 - 2 -76.0107215576 1.28D-04 6.08D-05 2.0 - 3 -76.0107215597 2.41D-06 1.09D-06 2.0 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010721559741 - One-electron energy = -123.269994331417 - Two-electron energy = 37.945989959702 - Nuclear repulsion energy = 9.313282811974 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5570 - 2 -1.3470 - 3 -0.7170 - 4 -0.5699 - 5 -0.4981 - 6 0.2137 - 7 0.3076 - 8 1.0361 - 9 1.1334 - 10 1.1682 - 11 1.1787 - 12 1.3866 - 13 1.4292 - 14 2.0219 - 15 2.0294 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346970D+00 Symmetry=a1 - MO Center= -1.7D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475806 1 O s 6 0.434433 1 O s - 1 -0.209542 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.170129D-01 Symmetry=b1 - MO Center= 6.9D-18, 1.7D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509104 1 O px 7 0.302836 1 O px - 16 -0.233026 2 H s 18 0.233026 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.699130D-01 Symmetry=a1 - MO Center= -3.5D-18, -1.7D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.558876 1 O pz 9 0.406080 1 O pz - 6 -0.324530 1 O s 2 -0.162771 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.981370D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -2.9D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639120 1 O py 8 0.511996 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.136905D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.447622 1 O s 17 -1.054749 2 H s - 19 -1.054749 3 H s 9 0.499254 1 O pz - 5 0.209917 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.075973D-01 Symmetry=b1 - MO Center= 3.3D-16, 1.2D-38, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.417530 2 H s 19 -1.417530 3 H s - 7 0.843680 1 O px 3 0.324460 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.036138D+00 Symmetry=b1 - MO Center= 1.4D-17, -3.8D-38, 7.9D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.840091 2 H s 18 -0.840091 3 H s - 7 0.724117 1 O px 17 -0.407117 2 H s - 19 0.407117 3 H s 12 -0.346606 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133379D+00 Symmetry=a1 - MO Center= 2.3D-17, -2.6D-38, -1.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.542595 1 O s 2 -0.883454 1 O s - 9 -0.764193 1 O pz 16 0.528614 2 H s - 18 0.528614 3 H s 5 0.470946 1 O pz - 17 -0.433705 2 H s 19 -0.433705 3 H s - 13 -0.372224 1 O dyy 15 -0.313663 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168201D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -4.6D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035805 1 O py 4 0.963068 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.178745D+00 Symmetry=a1 - MO Center= -2.4D-16, 2.1D-35, 1.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.732785 1 O pz 16 -0.689881 2 H s - 18 -0.689881 3 H s 6 0.459625 1 O s - 17 0.354908 2 H s 19 0.354908 3 H s - 9 -0.316264 1 O pz 10 -0.258291 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.386635D+00 Symmetry=b1 - MO Center= 2.8D-17, -2.2D-37, 2.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.544167 1 O px 3 -1.041348 1 O px - 17 0.939738 2 H s 19 -0.939738 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.429168D+00 Symmetry=a1 - MO Center= 1.7D-16, -7.5D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.659549 1 O s 2 -1.454482 1 O s - 9 1.147588 1 O pz 17 -0.823476 2 H s - 19 -0.823476 3 H s 10 -0.642720 1 O dxx - 5 -0.501033 1 O pz 15 -0.404021 1 O dzz - 13 -0.301814 1 O dyy 16 -0.287738 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.021899D+00 Symmetry=a1 - MO Center= 5.0D-18, -4.2D-35, -9.7D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.012656 1 O dzz 10 -0.553284 1 O dxx - 13 -0.397132 1 O dyy 6 -0.236014 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.029375D+00 Symmetry=a2 - MO Center= -4.2D-68, 1.6D-34, -4.9D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02715946 - - moments of inertia (a.u.) - ------------------ - 2.058283313769 0.000000000000 0.000000000000 - 0.000000000000 6.163855354178 0.000000000000 - 0.000000000000 0.000000000000 4.105572040409 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.56 0.47 0.10 - 3 H 1 0.56 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.859557 0.000000 1.216134 - - 2 2 0 0 -3.034126 0.000000 4.073695 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.353047 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.264703 0.000000 1.987634 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.092847 0.000000 0.000000 0.005029 - 2 H -1.427182 0.000000 0.979456 0.001560 0.000000 -0.002514 - 3 H 1.427182 0.000000 0.979456 -0.001560 0.000000 -0.002514 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -76.01072156 2.0D-05 0.00276 0.00170 0.00438 0.01042 7.0 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94465 -0.00276 - 2*Stretch OH2 3 1 0.94465 -0.00276 - 3 Bend HOH 3 1 2 106.16175 0.00101 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94465 -0.00276 - 2*Stretch OH2 3 1 0.94465 0.00000 - 3 Bend HOH 3 1 2 106.16175 0.00101 - - Restricting overall step due to uphill motion. alpha= 0.50 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 7.1s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 7.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107342227 4.63D-03 1.84D-03 2.0 - 2 -76.0107359026 1.47D-05 6.07D-06 2.1 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010735902560 - One-electron energy = -123.258662892583 - Two-electron energy = 37.940395675394 - Nuclear repulsion energy = 9.307531314628 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5573 - 2 -1.3469 - 3 -0.7160 - 4 -0.5705 - 5 -0.4982 - 6 0.2135 - 7 0.3074 - 8 1.0342 - 9 1.1336 - 10 1.1681 - 11 1.1794 - 12 1.3861 - 13 1.4302 - 14 2.0210 - 15 2.0298 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346914D+00 Symmetry=a1 - MO Center= -8.1D-18, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475764 1 O s 6 0.434566 1 O s - 1 -0.209519 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.160077D-01 Symmetry=b1 - MO Center= 4.2D-17, 1.7D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509131 1 O px 7 0.303220 1 O px - 16 -0.232812 2 H s 18 0.232812 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.704927D-01 Symmetry=a1 - MO Center= -3.5D-18, -1.6D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.558401 1 O pz 9 0.405443 1 O pz - 6 -0.325125 1 O s 2 -0.163254 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.982252D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.1D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639179 1 O py 8 0.511930 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.134976D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.445258 1 O s 17 -1.053763 2 H s - 19 -1.053763 3 H s 9 0.500785 1 O pz - 5 0.210626 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.074083D-01 Symmetry=b1 - MO Center= -2.2D-16, 0.0D+00, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.416871 2 H s 19 -1.416871 3 H s - 7 0.842524 1 O px 3 0.324852 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.034183D+00 Symmetry=b1 - MO Center= -6.9D-17, 1.3D-38, 8.0D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839706 2 H s 18 -0.839706 3 H s - 7 0.719395 1 O px 17 -0.411682 2 H s - 19 0.411682 3 H s 12 -0.345463 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133552D+00 Symmetry=a1 - MO Center= -4.2D-17, -1.6D-38, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.564397 1 O s 2 -0.890845 1 O s - 9 -0.763964 1 O pz 16 0.517734 2 H s - 18 0.517734 3 H s 5 0.478340 1 O pz - 17 -0.431203 2 H s 19 -0.431203 3 H s - 13 -0.373378 1 O dyy 15 -0.315816 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168110D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -4.7D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035835 1 O py 4 0.963029 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.179363D+00 Symmetry=a1 - MO Center= -8.0D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.728597 1 O pz 16 -0.696435 2 H s - 18 -0.696435 3 H s 6 0.422709 1 O s - 17 0.364644 2 H s 19 0.364644 3 H s - 9 -0.309211 1 O pz 10 -0.252655 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.386111D+00 Symmetry=b1 - MO Center= -6.2D-17, 1.1D-50, 2.0D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.542351 1 O px 3 -1.040995 1 O px - 17 0.938684 2 H s 19 -0.938684 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.430247D+00 Symmetry=a1 - MO Center= -4.0D-16, -7.5D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.652220 1 O s 2 -1.449976 1 O s - 9 1.152921 1 O pz 17 -0.819131 2 H s - 19 -0.819131 3 H s 10 -0.643392 1 O dxx - 5 -0.500554 1 O pz 15 -0.403953 1 O dzz - 13 -0.297768 1 O dyy 16 -0.294254 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.021043D+00 Symmetry=a1 - MO Center= -1.5D-18, -4.2D-35, -9.9D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011991 1 O dzz 10 -0.558664 1 O dxx - 13 -0.391153 1 O dyy 6 -0.235445 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.029815D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.1D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02441272 - - moments of inertia (a.u.) - ------------------ - 2.077335129427 0.000000000000 0.000000000000 - 0.000000000000 6.170469824887 0.000000000000 - 0.000000000000 0.000000000000 4.093134695460 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.862141 0.000000 1.193028 - - 2 2 0 0 -3.044447 0.000000 4.061355 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.354104 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.261627 0.000000 1.999096 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 0.50 grad=-2.9D-05 hess= 1.6D-06 energy= -76.010736 mode=restrict - new step= 2.00 predicted energy= -76.010774 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.05611223 - 2 H 1.0000 -0.75059955 0.00000000 0.52179573 - 3 H 1.0000 0.75059955 0.00000000 0.52179573 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2903643379 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1238079962 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 7.3s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 7.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107175342 1.39D-02 5.61D-03 2.1 - 2 -76.0107326593 4.50D-05 1.80D-05 2.1 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010732659255 - One-electron energy = -123.224749222251 - Two-electron energy = 37.923652225068 - Nuclear repulsion energy = 9.290364337928 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5583 - 2 -1.3468 - 3 -0.7130 - 4 -0.5722 - 5 -0.4985 - 6 0.2129 - 7 0.3068 - 8 1.0284 - 9 1.1339 - 10 1.1678 - 11 1.1812 - 12 1.3845 - 13 1.4336 - 14 2.0185 - 15 2.0311 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346750D+00 Symmetry=a1 - MO Center= -3.5D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475632 1 O s 6 0.434967 1 O s - 1 -0.209451 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.129863D-01 Symmetry=b1 - MO Center= 2.1D-17, 1.5D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509227 1 O px 7 0.304371 1 O px - 16 -0.232167 2 H s 18 0.232167 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.722329D-01 Symmetry=a1 - MO Center= 0.0D+00, -1.2D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.556966 1 O pz 9 0.403536 1 O pz - 6 -0.326894 1 O s 2 -0.164695 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.984911D-01 Symmetry=b2 - MO Center= -3.2D-68, -8.5D-36, -3.6D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639358 1 O py 8 0.511730 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.129095D-01 Symmetry=a1 - MO Center= 1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.438135 1 O s 17 -1.050768 2 H s - 19 -1.050768 3 H s 9 0.505334 1 O pz - 5 0.212752 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.068297D-01 Symmetry=b1 - MO Center= 3.3D-16, 5.1D-39, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.414959 2 H s 19 -1.414959 3 H s - 7 0.839046 1 O px 3 0.326010 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.028436D+00 Symmetry=b1 - MO Center= 1.4D-16, -3.4D-37, 8.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.838576 2 H s 18 -0.838576 3 H s - 7 0.705310 1 O px 17 -0.425353 2 H s - 19 0.425353 3 H s 12 -0.342154 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133911D+00 Symmetry=a1 - MO Center= -2.9D-17, 3.3D-38, -2.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.623948 1 O s 2 -0.910816 1 O s - 9 -0.761832 1 O pz 5 0.497943 1 O pz - 16 0.486890 2 H s 18 0.486890 3 H s - 17 -0.423790 2 H s 19 -0.423790 3 H s - 13 -0.376284 1 O dyy 15 -0.321607 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.167835D+00 Symmetry=b2 - MO Center= -2.6D-68, 9.3D-35, -5.3D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035923 1 O py 4 0.962911 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.181194D+00 Symmetry=a1 - MO Center= 2.3D-16, 1.9D-35, 1.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.717352 1 O pz 16 -0.713165 2 H s - 18 -0.713165 3 H s 17 0.392252 2 H s - 19 0.392252 3 H s 6 0.314714 1 O s - 9 -0.291337 1 O pz 10 -0.235500 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384545D+00 Symmetry=b1 - MO Center= 2.2D-16, 2.1D-50, 1.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.536931 1 O px 3 -1.039937 1 O px - 17 0.935584 2 H s 19 -0.935584 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.433616D+00 Symmetry=a1 - MO Center= 6.9D-17, -7.6D-35, 4.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.629403 1 O s 2 -1.436175 1 O s - 9 1.168654 1 O pz 17 -0.805907 2 H s - 19 -0.805907 3 H s 10 -0.645039 1 O dxx - 5 -0.498924 1 O pz 15 -0.404063 1 O dzz - 16 -0.313734 2 H s 18 -0.313734 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.018498D+00 Symmetry=a1 - MO Center= 4.1D-18, -4.1D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.009660 1 O dzz 10 -0.574935 1 O dxx - 13 -0.372932 1 O dyy 6 -0.233105 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.031129D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.6D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.01618415 - - moments of inertia (a.u.) - ------------------ - 2.134935327216 0.000000000000 0.000000000000 - 0.000000000000 6.190295124216 0.000000000000 - 0.000000000000 0.000000000000 4.055359797000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.06 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.869841 0.000000 1.123808 - - 2 2 0 0 -3.075632 0.000000 4.023873 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.357287 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.252411 0.000000 2.034543 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.106037 0.000000 0.000000 -0.001601 - 2 H -1.418427 0.000000 0.986051 0.001077 0.000000 0.000800 - 3 H 1.418427 0.000000 0.986051 -0.001077 0.000000 0.000800 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -76.01073266 -1.1D-05 0.00122 0.00074 0.00677 0.01320 7.5 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94730 -0.00036 - 2*Stretch OH2 3 1 0.94730 -0.00036 - 3 Bend HOH 3 1 2 104.81260 -0.00122 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94730 -0.00036 - 2*Stretch OH2 3 1 0.94730 0.00000 - 3 Bend HOH 3 1 2 104.81260 -0.00122 - - Restricting overall step due to uphill motion. alpha= 0.90 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 7.6s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 7.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107421016 8.18D-03 3.43D-03 2.2 - 2 -76.0107464673 2.18D-05 1.07D-05 2.2 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010746467328 - One-electron energy = -123.222931250070 - Two-electron energy = 37.924181735887 - Nuclear repulsion energy = 9.288003046855 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5579 - 2 -1.3461 - 3 -0.7142 - 4 -0.5709 - 5 -0.4982 - 6 0.2130 - 7 0.3068 - 8 1.0315 - 9 1.1334 - 10 1.1680 - 11 1.1785 - 12 1.3851 - 13 1.4313 - 14 2.0205 - 15 2.0306 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346128D+00 Symmetry=a1 - MO Center= -3.3D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475755 1 O s 6 0.435332 1 O s - 1 -0.209530 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.141679D-01 Symmetry=b1 - MO Center= 2.8D-17, 1.6D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508920 1 O px 7 0.303908 1 O px - 16 -0.232430 2 H s 18 0.232430 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.708579D-01 Symmetry=a1 - MO Center= 3.5D-18, -1.5D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557722 1 O pz 9 0.404797 1 O pz - 6 -0.325499 1 O s 2 -0.163692 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.982203D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639273 1 O py 8 0.511828 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.130007D-01 Symmetry=a1 - MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.439633 1 O s 17 -1.051433 2 H s - 19 -1.051433 3 H s 9 0.502659 1 O pz - 5 0.211938 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.068481D-01 Symmetry=b1 - MO Center= 1.1D-16, 5.3D-51, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.413256 2 H s 19 -1.413256 3 H s - 7 0.840660 1 O px 3 0.325708 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.031501D+00 Symmetry=b1 - MO Center= 2.8D-17, -1.0D-37, 8.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839416 2 H s 18 -0.839416 3 H s - 7 0.708400 1 O px 17 -0.421203 2 H s - 19 0.421203 3 H s 12 -0.344570 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133407D+00 Symmetry=a1 - MO Center= -8.3D-17, -2.2D-37, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.586376 1 O s 2 -0.899337 1 O s - 9 -0.756144 1 O pz 16 0.516603 2 H s - 18 0.516603 3 H s 5 0.473913 1 O pz - 17 -0.436088 2 H s 19 -0.436088 3 H s - 13 -0.376080 1 O dyy 15 -0.317382 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168018D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -5.0D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035881 1 O py 4 0.962968 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.178525D+00 Symmetry=a1 - MO Center= 8.2D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.731340 1 O pz 16 -0.694868 2 H s - 18 -0.694868 3 H s 6 0.407890 1 O s - 17 0.369112 2 H s 19 0.369112 3 H s - 9 -0.314766 1 O pz 10 -0.249048 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.385061D+00 Symmetry=b1 - MO Center= 1.3D-16, 1.1D-37, 1.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.540791 1 O px 3 -1.040280 1 O px - 17 0.934634 2 H s 19 -0.934634 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.431314D+00 Symmetry=a1 - MO Center= 2.4D-16, -7.6D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.637028 1 O s 2 -1.443025 1 O s - 9 1.158843 1 O pz 17 -0.811841 2 H s - 19 -0.811841 3 H s 10 -0.643955 1 O dxx - 5 -0.501148 1 O pz 15 -0.403632 1 O dzz - 16 -0.301883 2 H s 18 -0.301883 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020476D+00 Symmetry=a1 - MO Center= -1.3D-18, -4.1D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011221 1 O dzz 10 -0.564544 1 O dxx - 13 -0.384622 1 O dyy 6 -0.233996 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.030619D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02061698 - - moments of inertia (a.u.) - ------------------ - 2.103807517277 0.000000000000 0.000000000000 - 0.000000000000 6.195371737240 0.000000000000 - 0.000000000000 0.000000000000 4.091564219963 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.865370 0.000000 1.161098 - - 2 2 0 0 -3.053442 0.000000 4.059796 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.357360 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.259952 0.000000 2.015241 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 0.90 grad=-2.9D-05 hess= 1.5D-05 energy= -76.010746 mode=accept - new step= 0.90 predicted energy= -76.010746 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.05329324 - 2 H 1.0000 -0.75394261 0.00000000 0.52038623 - 3 H 1.0000 0.75394261 0.00000000 0.52038623 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2880030469 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1610977820 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - The SCF is already converged - - Total SCF energy = -76.010746467328 - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.100710 0.000000 0.000000 -0.000167 - 2 H -1.424745 0.000000 0.983387 -0.000008 0.000000 0.000083 - 3 H 1.424745 0.000000 0.983387 0.000008 0.000000 0.000083 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -76.01074647 -1.4D-05 0.00006 0.00005 0.00368 0.00629 7.8 - ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94738 0.00006 - 2*Stretch OH2 3 1 0.94738 0.00006 - 3 Bend HOH 3 1 2 105.46455 -0.00006 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94738 0.00006 - 2*Stretch OH2 3 1 0.94738 0.00000 - 3 Bend HOH 3 1 2 105.46455 -0.00006 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 7.8s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 7.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107464925 4.35D-04 1.77D-04 2.3 - 2 -76.0107465066 7.74D-06 4.14D-06 2.3 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010746506588 - One-electron energy = -123.223542992382 - Two-electron energy = 37.924520142823 - Nuclear repulsion energy = 9.288276342971 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5579 - 2 -1.3461 - 3 -0.7143 - 4 -0.5708 - 5 -0.4982 - 6 0.2130 - 7 0.3069 - 8 1.0317 - 9 1.1334 - 10 1.1680 - 11 1.1784 - 12 1.3851 - 13 1.4312 - 14 2.0206 - 15 2.0306 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346117D+00 Symmetry=a1 - MO Center= -2.3D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475760 1 O s 6 0.435333 1 O s - 1 -0.209533 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.142507D-01 Symmetry=b1 - MO Center= 6.9D-18, 1.6D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508910 1 O px 7 0.303875 1 O px - 16 -0.232449 2 H s 18 0.232449 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.707942D-01 Symmetry=a1 - MO Center= -8.7D-19, -1.5D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557769 1 O pz 9 0.404862 1 O pz - 6 -0.325427 1 O s 2 -0.163642 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.982082D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639267 1 O py 8 0.511835 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.130138D-01 Symmetry=a1 - MO Center= 1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.439803 1 O s 17 -1.051504 2 H s - 19 -1.051504 3 H s 9 0.502510 1 O pz - 5 0.211877 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.068600D-01 Symmetry=b1 - MO Center= 6.7D-16, -5.3D-51, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.413256 2 H s 19 -1.413256 3 H s - 7 0.840764 1 O px 3 0.325680 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.031681D+00 Symmetry=b1 - MO Center= -1.4D-17, -1.3D-51, 8.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839457 2 H s 18 -0.839457 3 H s - 7 0.708736 1 O px 17 -0.420851 2 H s - 19 0.420851 3 H s 12 -0.344689 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133386D+00 Symmetry=a1 - MO Center= 4.5D-17, -1.2D-38, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.584256 1 O s 2 -0.898641 1 O s - 9 -0.756011 1 O pz 16 0.517908 2 H s - 18 0.517908 3 H s 5 0.472923 1 O pz - 17 -0.436515 2 H s 19 -0.436515 3 H s - 13 -0.376006 1 O dyy 15 -0.317158 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168028D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -5.0D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035878 1 O py 4 0.962972 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.178433D+00 Symmetry=a1 - MO Center= -8.5D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.731898 1 O pz 16 -0.694059 2 H s - 18 -0.694059 3 H s 6 0.412123 1 O s - 17 0.368020 2 H s 19 0.368020 3 H s - 9 -0.315713 1 O pz 10 -0.249675 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.385103D+00 Symmetry=b1 - MO Center= -1.1D-16, 0.0D+00, 1.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.540982 1 O px 3 -1.040308 1 O px - 17 0.934672 2 H s 19 -0.934672 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.431199D+00 Symmetry=a1 - MO Center= -2.1D-16, -7.6D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.637627 1 O s 2 -1.443438 1 O s - 9 1.158321 1 O pz 17 -0.812223 2 H s - 19 -0.812223 3 H s 10 -0.643896 1 O dxx - 5 -0.501224 1 O pz 15 -0.403624 1 O dzz - 16 -0.301247 2 H s 18 -0.301247 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020570D+00 Symmetry=a1 - MO Center= 1.2D-17, -4.2D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011296 1 O dzz 10 -0.564001 1 O dxx - 13 -0.385230 1 O dyy 6 -0.234052 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.030583D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02087408 - - moments of inertia (a.u.) - ------------------ - 2.102009201308 0.000000000000 0.000000000000 - 0.000000000000 6.195108130944 0.000000000000 - 0.000000000000 0.000000000000 4.093098929635 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.865124 0.000000 1.163260 - - 2 2 0 0 -3.052347 0.000000 4.061319 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.357302 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.260285 0.000000 2.014136 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-6.9D-08 hess= 3.0D-08 energy= -76.010747 mode=accept - new step= 1.00 predicted energy= -76.010747 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.05312975 - 2 H 1.0000 -0.75408400 0.00000000 0.52030449 - 3 H 1.0000 0.75408400 0.00000000 0.52030449 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2882763430 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1632604894 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - The SCF is already converged - - Total SCF energy = -76.010746506588 - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.100401 0.000000 0.000000 -0.000041 - 2 H -1.425012 0.000000 0.983233 -0.000026 0.000000 0.000020 - 3 H 1.425012 0.000000 0.983233 0.000026 0.000000 0.000020 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -76.01074651 -3.9D-08 0.00003 0.00002 0.00018 0.00031 8.1 - ok ok ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 0.00003 - 2*Stretch OH2 3 1 0.94735 0.00003 - 3 Bend HOH 3 1 2 105.49851 0.00000 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 0.00003 - 2*Stretch OH2 3 1 0.94735 0.00000 - 3 Bend HOH 3 1 2 105.49851 0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -76.01074651 -3.9D-08 0.00003 0.00002 0.00018 0.00031 8.1 - ok ok ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 0.00003 - 2*Stretch OH2 3 1 0.94735 0.00003 - 3 Bend HOH 3 1 2 105.49851 0.00000 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 0.00003 - 2*Stretch OH2 3 1 0.94735 0.00000 - 3 Bend HOH 3 1 2 105.49851 0.00000 - - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.05312975 - 2 H 1.0000 -0.75408400 0.00000000 0.52030449 - 3 H 1.0000 0.75408400 0.00000000 0.52030449 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2882763430 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1632604894 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 -0.25265 - 2*Stretch OH2 3 1 0.94735 -0.25265 - 3 Bend HOH 3 1 2 105.49851 -2.50149 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.79023 | 0.94735 - 3 H | 1 O | 1.79023 | 0.94735 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 105.50 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - - Task times cpu: 1.4s wall: 4.4s - - - NWChem Input Module - ------------------- - - - - - NWChem Geometry Optimization - ---------------------------- - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 1.0D-07 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = user - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 OH1 2 OH2 3 HOH - - Variables with the same non-blank name are constrained to be equal - - - Number of frozen variables = 1 - Frozen variables = 2 - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.13347837 -0.02292327 0.00000000 - 2 H 1.0000 0.60712127 -0.83625726 0.00000000 - 3 H 1.0000 0.46070568 1.01964343 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 7.6606592457 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 8.1s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a" 5 a' - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a' 12 a' 13 a' 14 a' 15 a' - - - Starting SCF solution at 8.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.2220228129 2.25D+00 9.67D-01 2.4 - 2 -75.7227421018 1.65D+00 7.51D-01 2.4 - 3 -75.8675906091 1.06D+00 5.65D-01 2.4 - 4 -75.9346932866 3.80D-01 2.01D-01 2.4 - 5 -75.9489169106 1.47D-01 4.67D-02 2.4 - 6 -75.9507055972 4.34D-03 2.22D-03 2.5 - 7 -75.9507070997 1.41D-05 5.19D-06 2.5 - - - Final RHF results - ------------------ - - Total SCF energy = -75.950707099735 - One-electron energy = -120.231678071073 - Two-electron energy = 36.620311725633 - Nuclear repulsion energy = 7.660659245706 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5927 - 2 -1.2647 - 3 -0.6207 - 4 -0.5287 - 5 -0.4888 - 6 0.1570 - 7 0.2478 - 8 0.9462 - 9 0.9913 - 10 1.1379 - 11 1.1683 - 12 1.3618 - 13 1.4066 - 14 2.0686 - 15 2.0711 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.264661D+00 Symmetry=a' - MO Center= -1.2D-02, -3.5D-02, 0.0D+00, r^2= 5.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500309 1 O s 2 0.486677 1 O s - 1 -0.216150 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.207344D-01 Symmetry=a' - MO Center= 1.1D-01, 3.4D-04, 0.0D+00, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.462603 1 O py 8 0.320460 1 O py - 16 -0.231371 2 H s 18 0.188563 3 H s - 17 -0.161153 2 H s 19 0.150180 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.287008D-01 Symmetry=a' - MO Center= -8.1D-02, 5.1D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.521715 1 O px 7 0.396740 1 O px - 6 -0.266728 1 O s 18 0.171439 3 H s - 19 0.167431 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.887621D-01 Symmetry=a" - MO Center= -1.2D-01, -2.3D-02, 0.0D+00, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646761 1 O pz 9 0.504077 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.570309D-01 Symmetry=a' - MO Center= 5.3D-01, 3.8D-01, 0.0D+00, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.983861 1 O s 19 -0.973582 3 H s - 17 -0.713160 2 H s 7 0.476630 1 O px - 3 0.270715 1 O px 8 0.172422 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.477580D-01 Symmetry=a' - MO Center= 5.9D-01, -2.9D-01, 0.0D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.249648 2 H s 19 -0.831774 3 H s - 8 0.721886 1 O py 4 0.365903 1 O py - 6 -0.290665 1 O s 7 -0.176868 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.461980D-01 Symmetry=a' - MO Center= 4.2D-01, 9.8D-01, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.175256 3 H s 18 1.168097 3 H s - 6 0.555818 1 O s 2 -0.249170 1 O s - 11 0.216813 1 O dxy 4 -0.208199 1 O py - 3 -0.189248 1 O px - - Vector 9 Occ=0.000000D+00 E= 9.912633D-01 Symmetry=a' - MO Center= 5.0D-01, -7.3D-01, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.182748 2 H s 17 -1.036614 2 H s - 6 0.509973 1 O s 2 -0.270411 1 O s - 11 -0.266902 1 O dxy 3 -0.236975 1 O px - - Vector 10 Occ=0.000000D+00 E= 1.137934D+00 Symmetry=a' - MO Center= -6.3D-01, -5.4D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.025560 1 O s 2 -1.013081 1 O s - 3 0.682278 1 O px 7 -0.607552 1 O px - 10 -0.366295 1 O dxx 13 -0.356332 1 O dyy - 15 -0.347868 1 O dzz 17 -0.244712 2 H s - 19 -0.241611 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.168291D+00 Symmetry=a" - MO Center= -1.3D-01, -2.3D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039802 1 O pz 5 0.957989 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.361788D+00 Symmetry=a' - MO Center= -2.4D-01, -7.1D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.452383 1 O py 4 -0.979910 1 O py - 17 0.588401 2 H s 19 -0.446791 3 H s - 11 -0.201501 1 O dxy 6 -0.193259 1 O s - 7 -0.175074 1 O px - - Vector 13 Occ=0.000000D+00 E= 1.406637D+00 Symmetry=a' - MO Center= 3.8D-01, 2.5D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.699215 1 O s 2 -1.179319 1 O s - 7 1.120609 1 O px 3 -0.652908 1 O px - 17 -0.590769 2 H s 13 -0.582357 1 O dyy - 19 -0.411055 3 H s 10 -0.351797 1 O dxx - 18 -0.341372 3 H s 16 -0.302291 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.068573D+00 Symmetry=a' - MO Center= -1.7D-01, -2.5D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.993987 1 O dxx 13 -0.532500 1 O dyy - 15 -0.413170 1 O dzz 11 0.323672 1 O dxy - - Vector 15 Occ=0.000000D+00 E= 2.071064D+00 Symmetry=a" - MO Center= -1.3D-01, -1.9D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.678058 1 O dyz 12 -0.428927 1 O dxz - - - center of mass - -------------- - x = -0.11109185 y = -0.01907866 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 6.282129656848 0.000000000000 0.000000000000 - 0.000000000000 2.885850305865 0.000000000000 - 0.000000000000 0.000000000000 9.167979962713 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.80 2.00 0.91 2.73 0.99 2.12 0.05 - 2 H 1 0.58 0.40 0.18 - 3 H 1 0.61 0.37 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.882925 0.000000 0.000000 - 1 0 1 0 0.110390 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.546594 0.000000 2.583229 - 2 1 1 0 -0.109010 0.000000 -0.048124 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.624314 0.000000 6.225089 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.650775 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.252238 -0.043319 0.000000 -0.119030 -0.033625 0.000000 - 2 H 1.147293 -1.580297 0.000000 0.062924 -0.086487 0.000000 - 3 H 0.870607 1.926847 0.000000 0.056106 0.120112 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.95070710 0.0D+00 0.10631 0.06183 0.00000 0.00000 8.6 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.10000 0.10631 - 2*Stretch OH2 3 1 1.20000 0.13214 - 3 Bend HOH 3 1 2 108.00000 0.01287 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.10000 0.10631 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 108.00000 0.01287 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 8.6s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 8.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9644396113 1.98D-01 7.85D-02 2.6 - 2 -75.9674036085 1.77D-02 8.32D-03 2.6 - 3 -75.9674467125 8.09D-05 2.76D-05 2.6 - - - Final RHF results - ------------------ - - Total SCF energy = -75.967446712467 - One-electron energy = -120.964508553878 - Two-electron energy = 36.926416650727 - Nuclear repulsion energy = 8.070645190684 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5875 - 2 -1.2901 - 3 -0.6400 - 4 -0.5446 - 5 -0.4936 - 6 0.1646 - 7 0.2668 - 8 0.9370 - 9 1.0646 - 10 1.1371 - 11 1.1664 - 12 1.3556 - 13 1.4410 - 14 2.0438 - 15 2.0606 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.290131D+00 Symmetry=a' - MO Center= 1.1D-02, -9.4D-02, 0.0D+00, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.482385 1 O s 6 0.482410 1 O s - 1 -0.213783 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.399858D-01 Symmetry=a' - MO Center= 7.0D-02, -2.0D-02, 0.0D+00, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.448567 1 O py 8 0.297944 1 O py - 16 -0.249708 2 H s 3 -0.218326 1 O px - 18 0.164722 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.445774D-01 Symmetry=a' - MO Center= -8.1D-02, 6.6D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.491966 1 O px 7 0.370552 1 O px - 6 -0.268137 1 O s 18 0.196836 3 H s - 19 0.185787 3 H s 4 0.182852 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.936359D-01 Symmetry=a" - MO Center= -1.2D-01, -6.2D-02, 0.0D+00, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645713 1 O pz 9 0.505088 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.645699D-01 Symmetry=a' - MO Center= 5.4D-01, 5.6D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.066814 3 H s 6 0.990542 1 O s - 17 -0.596494 2 H s 7 0.460225 1 O px - 8 0.279852 1 O py 3 0.245493 1 O px - 4 0.179487 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.668289D-01 Symmetry=a' - MO Center= 6.8D-01, -5.3D-01, 0.0D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.511598 2 H s 19 -0.720918 3 H s - 8 0.687993 1 O py 6 -0.583650 1 O s - 4 0.327473 1 O py 7 -0.275590 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.369614D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163970 3 H s 18 1.124186 3 H s - 6 0.527660 1 O s 16 -0.307192 2 H s - 17 0.288710 2 H s 11 0.255083 1 O dxy - 2 -0.217638 1 O s 4 -0.196921 1 O py - 3 -0.158027 1 O px 7 0.157542 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.064610D+00 Symmetry=a' - MO Center= 4.1D-01, -4.2D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.144935 2 H s 6 0.823554 1 O s - 17 -0.819335 2 H s 2 -0.489365 1 O s - 8 0.333592 1 O py 19 -0.299036 3 H s - 18 0.269960 3 H s 15 -0.243043 1 O dzz - 11 -0.229604 1 O dxy 3 -0.222573 1 O px - - Vector 10 Occ=0.000000D+00 E= 1.137067D+00 Symmetry=a' - MO Center= -6.2D-01, -1.2D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.869227 1 O s 2 -0.922153 1 O s - 3 0.736696 1 O px 7 -0.618372 1 O px - 10 -0.352682 1 O dxx 13 -0.342341 1 O dyy - 15 -0.307231 1 O dzz 19 -0.189137 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.166351D+00 Symmetry=a" - MO Center= -1.4D-01, -6.0D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039233 1 O pz 5 0.958686 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.355568D+00 Symmetry=a' - MO Center= -1.6D-01, -1.8D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.433667 1 O py 4 -0.991571 1 O py - 17 0.818401 2 H s 6 -0.471321 1 O s - 19 -0.470118 3 H s 7 -0.235906 1 O px - 2 0.183826 1 O s - - Vector 13 Occ=0.000000D+00 E= 1.440958D+00 Symmetry=a' - MO Center= 3.6D-01, -5.1D-03, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.888184 1 O s 2 -1.214246 1 O s - 7 1.190782 1 O px 17 -0.741330 2 H s - 3 -0.607324 1 O px 13 -0.597649 1 O dyy - 18 -0.414856 3 H s 10 -0.378632 1 O dxx - 19 -0.353286 3 H s 16 -0.341496 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.043835D+00 Symmetry=a' - MO Center= -1.8D-01, -6.2D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.965871 1 O dxx 13 -0.617037 1 O dyy - 11 0.420499 1 O dxy 15 -0.301517 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 2.060604D+00 Symmetry=a" - MO Center= -1.4D-01, -5.2D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.535881 1 O dyz 12 -0.800177 1 O dxz - - - center of mass - -------------- - x = -0.12002019 y = -0.07866141 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.447670711784 -0.408469970328 0.000000000000 - -0.408469970328 2.941403764343 0.000000000000 - 0.000000000000 0.000000000000 8.389074476127 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.77 0.98 2.09 0.06 - 2 H 1 0.57 0.45 0.12 - 3 H 1 0.62 0.37 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.912658 0.000000 -0.075107 - 1 0 1 0 0.148235 0.000000 -0.501220 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.435243 0.000000 2.631717 - 2 1 1 0 -0.041674 0.000000 0.336157 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.950180 0.000000 5.412002 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.578285 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-2.3D-02 hess= 6.0D-03 energy= -75.967447 mode=downhill - new step= 1.90 predicted energy= -75.972315 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.13872211 -0.09573460 0.00000000 - 2 H 1.0000 0.57192797 -0.66323932 0.00000000 - 3 H 1.0000 0.50114272 0.91943682 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.5168313009 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0693646753 -0.9631541548 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 8.9s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 8.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9637191154 2.12D-01 8.46D-02 2.6 - 2 -75.9669410973 1.85D-02 8.89D-03 2.7 - 3 -75.9669863054 9.00D-05 3.81D-05 2.7 - - - Final RHF results - ------------------ - - Total SCF energy = -75.966986305370 - One-electron energy = -121.733194230294 - Two-electron energy = 37.249376623997 - Nuclear repulsion energy = 8.516831300927 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5812 - 2 -1.3209 - 3 -0.6591 - 4 -0.5573 - 5 -0.4988 - 6 0.1658 - 7 0.2843 - 8 0.9248 - 9 1.1168 - 10 1.1648 - 11 1.1668 - 12 1.3714 - 13 1.4698 - 14 2.0199 - 15 2.0484 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.320863D+00 Symmetry=a' - MO Center= 4.2D-02, -1.5D-01, 0.0D+00, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.478188 1 O s 6 0.457784 1 O s - 1 -0.211329 1 O s 16 0.157353 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.590895D-01 Symmetry=a' - MO Center= 1.3D-02, -2.8D-02, 0.0D+00, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.424506 1 O py 3 -0.296441 1 O px - 8 0.269002 1 O py 16 -0.260223 2 H s - 6 0.213992 1 O s 7 -0.169955 1 O px - - Vector 4 Occ=2.000000D+00 E=-5.572547D-01 Symmetry=a' - MO Center= -6.2D-02, 6.4D-02, 0.0D+00, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.452362 1 O px 7 0.339643 1 O px - 6 -0.258555 1 O s 4 0.246703 1 O py - 18 0.215822 3 H s 19 0.199558 3 H s - 8 0.191173 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.987904D-01 Symmetry=a" - MO Center= -1.2D-01, -9.8D-02, 0.0D+00, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645298 1 O pz 9 0.505378 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.658286D-01 Symmetry=a' - MO Center= 5.5D-01, 6.2D-01, 0.0D+00, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.101473 3 H s 6 -0.983161 1 O s - 17 0.526680 2 H s 7 -0.437740 1 O px - 8 -0.345572 1 O py 3 -0.222560 1 O px - 4 -0.221814 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.843107D-01 Symmetry=a' - MO Center= 7.5D-01, -6.2D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.737436 2 H s 6 -0.827560 1 O s - 19 -0.688732 3 H s 8 0.654338 1 O py - 7 -0.341770 1 O px 4 0.292353 1 O py - - Vector 8 Occ=0.000000D+00 E= 9.247728D-01 Symmetry=a' - MO Center= 3.7D-01, 7.8D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.159280 3 H s 18 1.099510 3 H s - 6 0.585952 1 O s 16 -0.354347 2 H s - 17 0.253947 2 H s 7 0.245368 1 O px - 11 0.240267 1 O dxy 2 -0.218830 1 O s - 3 -0.171629 1 O px 4 -0.170599 1 O py - - Vector 9 Occ=0.000000D+00 E= 1.116843D+00 Symmetry=a' - MO Center= -3.5D-01, 5.4D-02, 0.0D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.801580 1 O s 2 -0.992851 1 O s - 16 0.667870 2 H s 7 -0.650594 1 O px - 17 -0.453864 2 H s 19 -0.417960 3 H s - 15 -0.393675 1 O dzz 3 0.379878 1 O px - 8 0.356972 1 O py 10 -0.312061 1 O dxx - - Vector 10 Occ=0.000000D+00 E= 1.164803D+00 Symmetry=a" - MO Center= -1.3D-01, -9.5D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039044 1 O pz 5 0.958936 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.166824D+00 Symmetry=a' - MO Center= -4.3D-02, -4.4D-01, 0.0D+00, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.888404 2 H s 6 -0.731403 1 O s - 3 -0.694668 1 O px 8 0.572941 1 O py - 17 -0.246104 2 H s 7 0.238697 1 O px - 2 0.233580 1 O s 11 -0.218638 1 O dxy - 19 -0.205216 3 H s 4 -0.198440 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.371358D+00 Symmetry=a' - MO Center= -3.2D-04, -3.2D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.323348 1 O py 17 1.075279 2 H s - 4 -0.966652 1 O py 6 -0.787091 1 O s - 19 -0.452537 3 H s 2 0.341090 1 O s - 16 -0.301412 2 H s 7 -0.292969 1 O px - 3 0.253587 1 O px 15 0.158106 1 O dzz - - Vector 13 Occ=0.000000D+00 E= 1.469781D+00 Symmetry=a' - MO Center= 3.3D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.078657 1 O s 7 1.254809 1 O px - 2 -1.239946 1 O s 17 -0.897159 2 H s - 13 -0.597214 1 O dyy 3 -0.546092 1 O px - 18 -0.480498 3 H s 10 -0.410574 1 O dxx - 16 -0.393301 2 H s 19 -0.289897 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.019860D+00 Symmetry=a' - MO Center= -1.8D-01, -9.6D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.914976 1 O dxx 13 -0.687537 1 O dyy - 11 0.541923 1 O dxy 15 -0.190176 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 2.048373D+00 Symmetry=a" - MO Center= -1.5D-01, -8.4D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.314001 1 O dyz 12 -1.127612 1 O dxz - - - center of mass - -------------- - x = -0.11933760 y = -0.13357398 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.827782710171 -0.764589139210 0.000000000000 - -0.764589139210 2.923799061061 0.000000000000 - 0.000000000000 0.000000000000 7.751581771231 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.92 2.81 0.96 2.06 0.07 - 2 H 1 0.56 0.49 0.07 - 3 H 1 0.63 0.37 0.26 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.929730 0.000000 -0.069365 - 1 0 1 0 0.187676 0.000000 -0.963154 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.336782 0.000000 2.614720 - 2 1 1 0 0.016346 0.000000 0.670246 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.204600 0.000000 4.851546 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.508833 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.262147 -0.180912 0.000000 -0.037865 -0.147140 0.000000 - 2 H 1.080787 -1.253341 0.000000 -0.037110 0.042754 0.000000 - 3 H 0.947022 1.737484 0.000000 0.074975 0.104385 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.02 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.96698631 -1.6D-02 0.05568 0.03259 0.13838 0.32771 9.2 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.90944 -0.05568 - 2*Stretch OH2 3 1 1.20000 0.12829 - 3 Bend HOH 3 1 2 96.38653 -0.00932 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.90944 -0.05568 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 96.38653 -0.00932 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 9.2s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 9.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9673746418 1.61D-01 6.29D-02 2.7 - 2 -75.9691915857 1.35D-02 6.80D-03 2.7 - 3 -75.9692154213 7.47D-05 3.41D-05 2.8 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969215421330 - One-electron energy = -121.167655249553 - Two-electron energy = 37.013958663441 - Nuclear repulsion energy = 8.184481164782 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5853 - 2 -1.2971 - 3 -0.6463 - 4 -0.5467 - 5 -0.4945 - 6 0.1654 - 7 0.2721 - 8 0.9353 - 9 1.0841 - 10 1.1394 - 11 1.1663 - 12 1.3585 - 13 1.4446 - 14 2.0394 - 15 2.0572 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.297145D+00 Symmetry=a' - MO Center= 2.2D-02, -1.1D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.481339 1 O s 6 0.476585 1 O s - 1 -0.213172 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.462771D-01 Symmetry=a' - MO Center= 6.1D-02, -1.9D-02, 0.0D+00, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.444910 1 O py 8 0.291964 1 O py - 16 -0.252573 2 H s 3 -0.234668 1 O px - 18 0.160889 3 H s 6 0.160025 1 O s - - Vector 4 Occ=2.000000D+00 E=-5.466854D-01 Symmetry=a' - MO Center= -7.6D-02, 6.5D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.486286 1 O px 7 0.366007 1 O px - 6 -0.266666 1 O s 18 0.200338 3 H s - 4 0.195058 1 O py 19 0.188143 3 H s - 8 0.154034 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.945107D-01 Symmetry=a" - MO Center= -1.2D-01, -7.1D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645372 1 O pz 9 0.505424 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.653563D-01 Symmetry=a' - MO Center= 5.4D-01, 5.9D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.080600 3 H s 6 0.991597 1 O s - 17 -0.575329 2 H s 7 0.452251 1 O px - 8 0.298863 1 O py 3 0.238379 1 O px - 4 0.191550 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.721482D-01 Symmetry=a' - MO Center= 7.0D-01, -5.7D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.573157 2 H s 19 -0.704515 3 H s - 8 0.682659 1 O py 6 -0.652124 1 O s - 4 0.317831 1 O py 7 -0.292471 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.352551D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163458 3 H s 18 1.122830 3 H s - 6 0.544329 1 O s 16 -0.305294 2 H s - 17 0.270517 2 H s 11 0.250222 1 O dxy - 2 -0.220961 1 O s 4 -0.192569 1 O py - 7 0.173323 1 O px 3 -0.162234 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.084064D+00 Symmetry=a' - MO Center= 3.3D-01, -3.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.126887 2 H s 6 0.965831 1 O s - 17 -0.755586 2 H s 2 -0.580571 1 O s - 8 0.398457 1 O py 19 -0.333643 3 H s - 15 -0.276352 1 O dzz 18 0.264747 3 H s - 7 -0.261612 1 O px 11 -0.228523 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.139394D+00 Symmetry=a' - MO Center= -5.8D-01, -1.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.756506 1 O s 2 -0.851663 1 O s - 3 0.763815 1 O px 7 -0.602603 1 O px - 10 -0.339252 1 O dxx 13 -0.330964 1 O dyy - 15 -0.274475 1 O dzz 16 -0.262401 2 H s - 19 -0.151123 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.166268D+00 Symmetry=a" - MO Center= -1.3D-01, -6.9D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039061 1 O pz 5 0.958910 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.358480D+00 Symmetry=a' - MO Center= -1.2D-01, -2.1D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.424012 1 O py 4 -0.992292 1 O py - 17 0.879226 2 H s 6 -0.537627 1 O s - 19 -0.471113 3 H s 7 -0.242367 1 O px - 2 0.213952 1 O s 3 0.156586 1 O px - - Vector 13 Occ=0.000000D+00 E= 1.444612D+00 Symmetry=a' - MO Center= 3.6D-01, -1.5D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.953915 1 O s 2 -1.230892 1 O s - 7 1.199868 1 O px 17 -0.792733 2 H s - 13 -0.601307 1 O dyy 3 -0.594954 1 O px - 18 -0.422803 3 H s 10 -0.382902 1 O dxx - 16 -0.341255 2 H s 19 -0.341759 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.039389D+00 Symmetry=a' - MO Center= -1.8D-01, -7.0D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.961114 1 O dxx 13 -0.623184 1 O dyy - 11 0.438408 1 O dxy 15 -0.290613 1 O dzz - 6 -0.152641 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.057232D+00 Symmetry=a" - MO Center= -1.4D-01, -5.9D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.500674 1 O dyz 12 -0.864287 1 O dxz - - - center of mass - -------------- - x = -0.11353912 y = -0.09175903 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.329106874557 -0.492672147760 0.000000000000 - -0.492672147760 2.884229163328 0.000000000000 - 0.000000000000 0.000000000000 8.213336037886 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.78 0.97 2.09 0.06 - 2 H 1 0.56 0.46 0.11 - 3 H 1 0.62 0.37 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.912068 0.000000 -0.020587 - 1 0 1 0 0.157879 0.000000 -0.611400 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.418714 0.000000 2.579699 - 2 1 1 0 -0.027255 0.000000 0.412603 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.983553 0.000000 5.303824 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.559281 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-8.4D-03 hess= 6.2D-03 energy= -75.969215 mode=downhill - new step= 0.68 predicted energy= -75.969844 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.13662065 -0.07755136 0.00000000 - 2 H 1.0000 0.57992407 -0.70719321 0.00000000 - 3 H 1.0000 0.49104516 0.94520747 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.2857414744 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0415663318 -0.7226248970 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 9.4s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 9.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9695542930 4.94D-02 1.95D-02 2.8 - 2 -75.9697298447 1.01D-03 5.49D-04 2.8 - 3 -75.9697299834 6.58D-06 3.09D-06 2.8 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969729983361 - One-electron energy = -121.341722953137 - Two-electron energy = 37.086251495385 - Nuclear repulsion energy = 8.285741474391 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5841 - 2 -1.3042 - 3 -0.6503 - 4 -0.5502 - 5 -0.4958 - 6 0.1658 - 7 0.2761 - 8 0.9320 - 9 1.0999 - 10 1.1426 - 11 1.1658 - 12 1.3606 - 13 1.4530 - 14 2.0331 - 15 2.0546 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304229D+00 Symmetry=a' - MO Center= 2.8D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480361 1 O s 6 0.471130 1 O s - 1 -0.212597 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.503110D-01 Symmetry=a' - MO Center= 4.7D-02, -2.2D-02, 0.0D+00, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.439312 1 O py 8 0.285218 1 O py - 3 -0.254492 1 O px 16 -0.255342 2 H s - 6 0.177108 1 O s 18 0.154991 3 H s - 7 -0.150031 1 O px - - Vector 4 Occ=2.000000D+00 E=-5.501769D-01 Symmetry=a' - MO Center= -7.3D-02, 6.5D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.476409 1 O px 7 0.358112 1 O px - 6 -0.264799 1 O s 4 0.211418 1 O py - 18 0.205475 3 H s 19 0.191882 3 H s - 8 0.165996 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.958375D-01 Symmetry=a" - MO Center= -1.2D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645312 1 O pz 9 0.505451 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.657962D-01 Symmetry=a' - MO Center= 5.4D-01, 6.0D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.089487 3 H s 6 -0.988927 1 O s - 17 0.557382 2 H s 7 -0.447985 1 O px - 8 -0.315273 1 O py 3 -0.233327 1 O px - 4 -0.202095 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.760725D-01 Symmetry=a' - MO Center= 7.1D-01, -5.9D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.625490 2 H s 6 -0.709088 1 O s - 19 -0.695229 3 H s 8 0.673573 1 O py - 4 0.309469 1 O py 7 -0.309338 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.320310D-01 Symmetry=a' - MO Center= 3.8D-01, 8.1D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.161516 3 H s 18 1.114635 3 H s - 6 0.555466 1 O s 16 -0.325696 2 H s - 17 0.270517 2 H s 11 0.248526 1 O dxy - 2 -0.219814 1 O s 7 0.195281 1 O px - 4 -0.185301 1 O py 3 -0.164052 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.099927D+00 Symmetry=a' - MO Center= 1.8D-01, -1.9D-01, 0.0D+00, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.252727 1 O s 16 1.052818 2 H s - 2 -0.733996 1 O s 17 -0.687130 2 H s - 8 0.434430 1 O py 19 -0.390151 3 H s - 7 -0.387315 1 O px 15 -0.327935 1 O dzz - 18 0.270471 3 H s 11 -0.206186 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.142632D+00 Symmetry=a' - MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.543768 1 O s 3 0.784013 1 O px - 2 -0.720733 1 O s 7 -0.542621 1 O px - 16 -0.455366 2 H s 10 -0.312184 1 O dxx - 13 -0.305012 1 O dyy 8 -0.223845 1 O py - 15 -0.214443 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.165790D+00 Symmetry=a" - MO Center= -1.3D-01, -7.7D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039033 1 O pz 5 0.958945 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.360617D+00 Symmetry=a' - MO Center= -9.2D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.401991 1 O py 4 -0.989102 1 O py - 17 0.939599 2 H s 6 -0.611936 1 O s - 19 -0.469686 3 H s 7 -0.257757 1 O px - 2 0.249666 1 O s 3 0.180721 1 O px - 16 -0.161534 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.452952D+00 Symmetry=a' - MO Center= 3.5D-01, -2.0D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.993446 1 O s 2 -1.234733 1 O s - 7 1.217834 1 O px 17 -0.825643 2 H s - 13 -0.601400 1 O dyy 3 -0.581249 1 O px - 18 -0.441428 3 H s 10 -0.390868 1 O dxx - 16 -0.356413 2 H s 19 -0.325750 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.033076D+00 Symmetry=a' - MO Center= -1.8D-01, -7.8D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.948697 1 O dxx 13 -0.644412 1 O dyy - 11 0.469056 1 O dxy 15 -0.259320 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 2.054564D+00 Symmetry=a" - MO Center= -1.4D-01, -6.7D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.446991 1 O dyz 12 -0.951299 1 O dxz - - - center of mass - -------------- - x = -0.11603306 y = -0.10498097 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.160389840856 -0.580212263676 0.000000000000 - -0.580212263676 2.901847955461 0.000000000000 - 0.000000000000 0.000000000000 8.062237796316 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.79 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.10 - 3 H 1 0.63 0.37 0.26 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.918377 0.000000 -0.041566 - 1 0 1 0 0.167009 0.000000 -0.722625 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.392365 0.000000 2.595303 - 2 1 1 0 -0.013115 0.000000 0.495600 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.056918 0.000000 5.148236 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.543391 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.258176 -0.146551 0.000000 -0.073989 -0.109587 0.000000 - 2 H 1.095898 -1.336401 0.000000 0.004172 -0.000055 0.000000 - 3 H 0.927941 1.786183 0.000000 0.069817 0.109642 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.96972998 -2.7D-03 0.00317 0.00236 0.03552 0.08406 9.7 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95388 0.00317 - 2*Stretch OH2 3 1 1.20000 0.12997 - 3 Bend HOH 3 1 2 99.76902 -0.00259 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95388 0.00317 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 99.76902 -0.00259 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 9.8s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 9.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9697751050 1.96D-02 9.09D-03 2.9 - 2 -75.9698055576 8.67D-05 3.26D-05 2.9 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969805557589 - One-electron energy = -121.367710690719 - Two-electron energy = 37.101333070334 - Nuclear repulsion energy = 8.296572062795 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5827 - 2 -1.3039 - 3 -0.6529 - 4 -0.5478 - 5 -0.4952 - 6 0.1659 - 7 0.2772 - 8 0.9344 - 9 1.1004 - 10 1.1443 - 11 1.1664 - 12 1.3633 - 13 1.4456 - 14 2.0363 - 15 2.0538 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.303942D+00 Symmetry=a' - MO Center= 3.4D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480412 1 O s 6 0.470568 1 O s - 1 -0.212620 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.529416D-01 Symmetry=a' - MO Center= 5.5D-02, -1.6D-02, 0.0D+00, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.442339 1 O py 8 0.286816 1 O py - 16 -0.254529 2 H s 3 -0.246404 1 O px - 6 0.174036 1 O s 18 0.158938 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.477869D-01 Symmetry=a' - MO Center= -7.2D-02, 6.1D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.482977 1 O px 7 0.363440 1 O px - 6 -0.265266 1 O s 4 0.203260 1 O py - 18 0.202102 3 H s 19 0.189123 3 H s - 8 0.160777 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.951602D-01 Symmetry=a" - MO Center= -1.1D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645016 1 O pz 9 0.505778 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.659052D-01 Symmetry=a' - MO Center= 5.4D-01, 6.1D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.091548 3 H s 6 0.993891 1 O s - 17 -0.558711 2 H s 7 0.443210 1 O px - 8 0.314630 1 O py 3 0.231335 1 O px - 4 0.201438 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.772222D-01 Symmetry=a' - MO Center= 7.1D-01, -6.0D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.630013 2 H s 6 -0.715578 1 O s - 19 -0.691888 3 H s 8 0.679416 1 O py - 4 0.308877 1 O py 7 -0.305522 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.343844D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163182 3 H s 18 1.124570 3 H s - 6 0.561120 1 O s 16 -0.293134 2 H s - 17 0.244883 2 H s 11 0.243567 1 O dxy - 2 -0.225189 1 O s 4 -0.190666 1 O py - 7 0.184987 1 O px 3 -0.167046 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.100376D+00 Symmetry=a' - MO Center= 1.8D-01, -2.1D-01, 0.0D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.177160 1 O s 16 1.070921 2 H s - 2 -0.702761 1 O s 17 -0.675111 2 H s - 8 0.447753 1 O py 7 -0.406032 1 O px - 19 -0.364408 3 H s 15 -0.316837 1 O dzz - 18 0.246326 3 H s 11 -0.217345 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.144333D+00 Symmetry=a' - MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.563171 1 O s 3 0.782930 1 O px - 2 -0.727975 1 O s 7 -0.545933 1 O px - 16 -0.450337 2 H s 10 -0.311149 1 O dxx - 13 -0.307990 1 O dyy 8 -0.221366 1 O py - 15 -0.217853 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.166370D+00 Symmetry=a" - MO Center= -1.2D-01, -7.6D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.038886 1 O pz 5 0.959142 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.363307D+00 Symmetry=a' - MO Center= -8.8D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.411051 1 O py 4 -0.992074 1 O py - 17 0.933121 2 H s 6 -0.585235 1 O s - 19 -0.470205 3 H s 7 -0.240405 1 O px - 2 0.237981 1 O s 3 0.169019 1 O px - 16 -0.161639 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445631D+00 Symmetry=a' - MO Center= 3.7D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.028421 1 O s 2 -1.252595 1 O s - 7 1.203499 1 O px 17 -0.851276 2 H s - 13 -0.605587 1 O dyy 3 -0.584123 1 O px - 18 -0.424059 3 H s 10 -0.385067 1 O dxx - 16 -0.333251 2 H s 19 -0.332325 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.036272D+00 Symmetry=a' - MO Center= -1.7D-01, -7.7D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.959279 1 O dxx 13 -0.620707 1 O dyy - 11 0.452698 1 O dxy 15 -0.290468 1 O dzz - 6 -0.158389 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053777D+00 Symmetry=a" - MO Center= -1.3D-01, -6.6D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.476781 1 O dyz 12 -0.904415 1 O dxz - - - center of mass - -------------- - x = -0.10309356 y = -0.10382189 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.258572816995 -0.558687876959 0.000000000000 - -0.558687876959 2.796617846239 0.000000000000 - 0.000000000000 0.000000000000 8.055190663235 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.907312 0.000000 0.067283 - 1 0 1 0 0.168191 0.000000 -0.712874 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.408641 0.000000 2.501512 - 2 1 1 0 -0.016886 0.000000 0.468428 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.991978 0.000000 5.244530 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.540926 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-1.6D-04 hess= 8.0D-05 energy= -75.969806 mode=accept - new step= 1.00 predicted energy= -75.969806 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.12839200 -0.07681427 0.00000000 - 2 H 1.0000 0.57558525 -0.71600637 0.00000000 - 3 H 1.0000 0.48715533 0.95328354 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.2965720628 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0672829490 -0.7128744851 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - The SCF is already converged - - Total SCF energy = -75.969805557589 - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.242626 -0.145158 0.000000 -0.067118 -0.112037 0.000000 - 2 H 1.087698 -1.353056 0.000000 0.000121 -0.000250 0.000000 - 3 H 0.920590 1.801445 0.000000 0.066996 0.112286 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.96980556 -7.6D-05 0.00026 0.00016 0.00981 0.01646 10.0 - ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95087 0.00026 - 2*Stretch OH2 3 1 1.20000 0.13076 - 3 Bend HOH 3 1 2 101.37765 0.00010 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95087 0.00026 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.37765 0.00010 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 10.0s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 10.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9698056615 7.82D-04 3.60D-04 3.0 - 2 -75.9698057051 2.52D-06 8.51D-07 3.0 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969805705087 - One-electron energy = -121.369243420578 - Two-electron energy = 37.101888950871 - Nuclear repulsion energy = 8.297548764620 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5827 - 2 -1.3040 - 3 -0.6529 - 4 -0.5479 - 5 -0.4952 - 6 0.1659 - 7 0.2772 - 8 0.9343 - 9 1.1005 - 10 1.1444 - 11 1.1664 - 12 1.3633 - 13 1.4459 - 14 2.0361 - 15 2.0538 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304032D+00 Symmetry=a' - MO Center= 3.4D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480400 1 O s 6 0.470510 1 O s - 1 -0.212613 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.529253D-01 Symmetry=a' - MO Center= 5.4D-02, -1.6D-02, 0.0D+00, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.442195 1 O py 8 0.286697 1 O py - 16 -0.254579 2 H s 3 -0.246822 1 O px - 6 0.174293 1 O s 18 0.158791 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.478851D-01 Symmetry=a' - MO Center= -7.2D-02, 6.1D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.482731 1 O px 7 0.363232 1 O px - 6 -0.265208 1 O s 4 0.203635 1 O py - 18 0.202232 3 H s 19 0.189213 3 H s - 8 0.161033 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.951879D-01 Symmetry=a" - MO Center= -1.1D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645019 1 O pz 9 0.505774 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.659077D-01 Symmetry=a' - MO Center= 5.4D-01, 6.1D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.091591 3 H s 6 0.993770 1 O s - 17 -0.558511 2 H s 7 0.443261 1 O px - 8 0.314824 1 O py 3 0.231310 1 O px - 4 0.201570 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.772435D-01 Symmetry=a' - MO Center= 7.1D-01, -6.0D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.630514 2 H s 6 -0.716088 1 O s - 19 -0.691880 3 H s 8 0.679188 1 O py - 4 0.308800 1 O py 7 -0.305793 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.342964D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163110 3 H s 18 1.124249 3 H s - 6 0.561134 1 O s 16 -0.294170 2 H s - 17 0.245474 2 H s 11 0.243670 1 O dxy - 2 -0.225048 1 O s 4 -0.190466 1 O py - 7 0.185509 1 O px 3 -0.167001 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.100533D+00 Symmetry=a' - MO Center= 1.8D-01, -2.1D-01, 0.0D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.182848 1 O s 16 1.069199 2 H s - 2 -0.705518 1 O s 17 -0.674405 2 H s - 8 0.447684 1 O py 7 -0.407334 1 O px - 19 -0.365714 3 H s 15 -0.317750 1 O dzz - 18 0.246948 3 H s 11 -0.216687 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.144355D+00 Symmetry=a' - MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.559484 1 O s 3 0.783027 1 O px - 2 -0.725791 1 O s 7 -0.544740 1 O px - 16 -0.453225 2 H s 10 -0.310712 1 O dxx - 13 -0.307496 1 O dyy 8 -0.223044 1 O py - 15 -0.216864 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.166354D+00 Symmetry=a" - MO Center= -1.2D-01, -7.6D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.038888 1 O pz 5 0.959140 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.363284D+00 Symmetry=a' - MO Center= -8.8D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.410527 1 O py 4 -0.991957 1 O py - 17 0.934022 2 H s 6 -0.586838 1 O s - 19 -0.470138 3 H s 7 -0.241013 1 O px - 2 0.238736 1 O s 3 0.169626 1 O px - 16 -0.162322 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445895D+00 Symmetry=a' - MO Center= 3.7D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.028119 1 O s 2 -1.252241 1 O s - 7 1.204037 1 O px 17 -0.851062 2 H s - 13 -0.605516 1 O dyy 3 -0.583888 1 O px - 18 -0.424682 3 H s 10 -0.385270 1 O dxx - 16 -0.333973 2 H s 19 -0.332007 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.036124D+00 Symmetry=a' - MO Center= -1.7D-01, -7.7D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.958917 1 O dxx 13 -0.621491 1 O dyy - 11 0.453437 1 O dxy 15 -0.289411 1 O dzz - 6 -0.158164 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053765D+00 Symmetry=a" - MO Center= -1.4D-01, -6.6D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.475562 1 O dyz 12 -0.906400 1 O dxz - - - center of mass - -------------- - x = -0.10341555 y = -0.10400402 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.254412315034 -0.560179053034 0.000000000000 - -0.560179053034 2.799182467018 0.000000000000 - 0.000000000000 0.000000000000 8.053594782052 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.907661 0.000000 0.064574 - 1 0 1 0 0.168276 0.000000 -0.714407 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.407910 0.000000 2.503766 - 2 1 1 0 -0.016641 0.000000 0.469981 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.994296 0.000000 5.240577 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.540791 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-2.7D-07 hess= 1.2D-07 energy= -75.969806 mode=downhill - new step= 1.11 predicted energy= -75.969806 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.12861866 -0.07694249 0.00000000 - 2 H 1.0000 0.57565201 -0.71551884 0.00000000 - 3 H 1.0000 0.48731523 0.95292423 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.2976532814 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0642846801 -0.7145705883 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 10.2s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 10.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9698057057 8.32D-05 3.64D-05 3.1 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969805705655 - One-electron energy = -121.369381919273 - Two-electron energy = 37.101922932222 - Nuclear repulsion energy = 8.297653281397 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5827 - 2 -1.3040 - 3 -0.6529 - 4 -0.5479 - 5 -0.4952 - 6 0.1659 - 7 0.2772 - 8 0.9343 - 9 1.1005 - 10 1.1444 - 11 1.1664 - 12 1.3633 - 13 1.4459 - 14 2.0361 - 15 2.0538 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304044D+00 Symmetry=a' - MO Center= 3.4D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480397 1 O s 6 0.470504 1 O s - 1 -0.212612 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.529257D-01 Symmetry=a' - MO Center= 5.4D-02, -1.6D-02, 0.0D+00, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.442184 1 O py 8 0.286689 1 O py - 16 -0.254584 2 H s 3 -0.246855 1 O px - 6 0.174317 1 O s 18 0.158780 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.478967D-01 Symmetry=a' - MO Center= -7.2D-02, 6.1D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.482708 1 O px 7 0.363218 1 O px - 6 -0.265202 1 O s 4 0.203668 1 O py - 18 0.202241 3 H s 19 0.189221 3 H s - 8 0.161054 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.951927D-01 Symmetry=a" - MO Center= -1.1D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645019 1 O pz 9 0.505774 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.659063D-01 Symmetry=a' - MO Center= 5.4D-01, 6.1D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.091599 3 H s 6 0.993753 1 O s - 17 -0.558479 2 H s 7 0.443266 1 O px - 8 0.314844 1 O py 3 0.231310 1 O px - 4 0.201582 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.772451D-01 Symmetry=a' - MO Center= 7.1D-01, -6.0D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.630570 2 H s 6 -0.716147 1 O s - 19 -0.691873 3 H s 8 0.679162 1 O py - 4 0.308791 1 O py 7 -0.305824 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.342850D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163105 3 H s 18 1.124216 3 H s - 6 0.561137 1 O s 16 -0.294276 2 H s - 17 0.245535 2 H s 11 0.243680 1 O dxy - 2 -0.225035 1 O s 4 -0.190446 1 O py - 7 0.185563 1 O px 3 -0.166997 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.100549D+00 Symmetry=a' - MO Center= 1.8D-01, -2.1D-01, 0.0D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.183414 1 O s 16 1.069029 2 H s - 2 -0.705793 1 O s 17 -0.674333 2 H s - 8 0.447683 1 O py 7 -0.407455 1 O px - 19 -0.365845 3 H s 15 -0.317841 1 O dzz - 18 0.247012 3 H s 11 -0.216621 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.144357D+00 Symmetry=a' - MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.559116 1 O s 3 0.783038 1 O px - 2 -0.725575 1 O s 7 -0.544625 1 O px - 16 -0.453504 2 H s 10 -0.310669 1 O dxx - 13 -0.307446 1 O dyy 8 -0.223211 1 O py - 15 -0.216766 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.166351D+00 Symmetry=a" - MO Center= -1.2D-01, -7.6D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.038888 1 O pz 5 0.959140 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.363280D+00 Symmetry=a' - MO Center= -8.8D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.410472 1 O py 4 -0.991945 1 O py - 17 0.934114 2 H s 6 -0.586997 1 O s - 19 -0.470132 3 H s 7 -0.241072 1 O px - 2 0.238812 1 O s 3 0.169686 1 O px - 16 -0.162395 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445921D+00 Symmetry=a' - MO Center= 3.7D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.028091 1 O s 2 -1.252204 1 O s - 7 1.204094 1 O px 17 -0.851044 2 H s - 13 -0.605509 1 O dyy 3 -0.583864 1 O px - 18 -0.424749 3 H s 10 -0.385292 1 O dxx - 16 -0.334053 2 H s 19 -0.331970 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.036107D+00 Symmetry=a' - MO Center= -1.7D-01, -7.7D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.958879 1 O dxx 13 -0.621574 1 O dyy - 11 0.453516 1 O dxy 15 -0.289299 1 O dzz - 6 -0.158141 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053763D+00 Symmetry=a" - MO Center= -1.4D-01, -6.6D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.475428 1 O dyz 12 -0.906618 1 O dxz - - - center of mass - -------------- - x = -0.10344998 y = -0.10402351 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.253967305918 -0.560338625828 0.000000000000 - -0.560338625828 2.799456765315 0.000000000000 - 0.000000000000 0.000000000000 8.053424071233 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.907711 0.000000 0.064285 - 1 0 1 0 0.168304 0.000000 -0.714571 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.407861 0.000000 2.504007 - 2 1 1 0 -0.016604 0.000000 0.470147 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.994528 0.000000 5.240155 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.540788 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.243054 -0.145400 0.000000 -0.067123 -0.112193 0.000000 - 2 H 1.087825 -1.352135 0.000000 0.000017 0.000000 0.000000 - 3 H 0.920892 1.800766 0.000000 0.067105 0.112193 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.02 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.96980571 -1.5D-07 0.00001 0.00001 0.00043 0.00092 10.4 - ok ok ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 0.00001 - 2*Stretch OH2 3 1 1.20000 0.13073 - 3 Bend HOH 3 1 2 101.31679 -0.00001 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 0.00001 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.31679 -0.00001 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.96980571 -1.5D-07 0.00001 0.00001 0.00043 0.00092 10.4 - ok ok ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 0.00001 - 2*Stretch OH2 3 1 1.20000 0.13073 - 3 Bend HOH 3 1 2 101.31679 -0.00001 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 0.00001 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.31679 -0.00001 - - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.12861866 -0.07694249 0.00000000 - 2 H 1.0000 0.57565201 -0.71551884 0.00000000 - 3 H 1.0000 0.48731523 0.95292423 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.2976532814 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0642846801 -0.7145705883 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 -0.14933 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.31679 -6.68321 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.79651 | 0.95067 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - - Task times cpu: 0.7s wall: 2.3s + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -12333,11 +14679,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6884 6884 4.05e+04 1.47e+04 1.76e+04 0 0 1723 -number of processes/call 1.27e+00 1.22e+00 1.22e+00 0.00e+00 0.00e+00 -bytes total: 1.99e+07 1.05e+07 5.69e+06 0.00e+00 0.00e+00 1.38e+04 -bytes remote: 3.12e+06 1.14e+06 1.52e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 26048 bytes +calls: 8088 8088 1.17e+05 3.27e+04 2.70e+04 0 0 5176 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 2.90e+07 1.75e+07 6.00e+06 0.00e+00 0.00e+00 4.14e+04 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 39432 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -12348,23 +14695,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 20 29 current total bytes 0 0 - maximum total bytes 1060016 22509336 + maximum total bytes 1060472 22509448 maximum total K-bytes 1061 22510 maximum total M-bytes 2 23 - - - NWChem Input Module - ------------------- - - - - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -12372,24 +14712,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, - P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, - R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, - L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, - L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, - K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, - Z.Zhang. + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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: 3.1s wall: 10.4s + Total times cpu: 3.7s wall: 3.9s diff --git a/src/geom/geom.F b/src/geom/geom.F index 82e760002f..87453ba50f 100644 --- a/src/geom/geom.F +++ b/src/geom/geom.F @@ -518,7 +518,7 @@ c end c C> \brief Load a geometry from the RTDB -c +C> C> Load a geometry from the RTDB with a specified name. C> The name is used also to define the name of the geometry. C> @@ -609,6 +609,10 @@ c tmp(k:) = ':masses' s = s .and. rtdb_get(rtdb, tmp, mt_dbl, max_cent, $ geom_mass(1,geom)) + tmp(k:) = ' ' + tmp(k:) = ':atomct' + s = s .and. rtdb_get(rtdb, tmp, mt_dbl, max_cent, + $ geom_atomct(1,geom)) C new tmp(k:) = ' ' tmp(k:) = ':inv nuc expon' @@ -1104,6 +1108,10 @@ c tmp(k:) = ':masses' s = s .and. rtdb_put(rtdb, tmp, mt_dbl, ncenter(geom), $ geom_mass(1,geom)) + tmp(k:) = ' ' + tmp(k:) = ':atomct' + s = s .and. rtdb_put(rtdb, tmp, mt_dbl, ncenter(geom), + $ geom_atomct(1,geom)) C new tmp(k:) = ' ' tmp(k:) = ':inv nuc expon' @@ -4478,11 +4486,11 @@ c geom_atn_to_default_mass = .true. c end -c +C> C> \brief Define the atomic masses of the centers in a geometry instance -c +C> C> \return Return .true. if successfull, and .false. otherwise -c +C> logical function geom_masses_set(geom, ncent, masses) implicit none #include "nwc_const.fh" @@ -4612,6 +4620,80 @@ c mass = geom_mass(icent,geom) c end +C> +C> \brief Define the atom constraint type of the centers in a geometry +C> instance +C> +C> \return Return .true. if successfull, and .false. otherwise +C> + logical function geom_atomct_set(geom, ncent, atomct) + implicit none +#include "nwc_const.fh" +#include "geomP.fh" +#include "stdio.fh" +c + integer geom !< [Input] the geometry handle + integer ncent !< [Input] the number of centers + double precision atomct(ncent) !< [Input] the atom constraint type + !< on each center +c + integer i +c + logical geom_check_handle + external geom_check_handle +c + geom_atomct_set = geom_check_handle(geom, 'geom_atomct_set') + if (.not. geom_atomct_set) return +c + if (ncent.le.0) then + write(LuOut,*) ' geom_atomct_set: too few centers ',ncent, + $ names(geom)(1:lenn(geom)) + geom_atomct_set = .false. + return + else if (ncent.gt.max_cent) then + write(LuOut,*) ' geom_atomct_set: too many centers ',ncent, + $ names(geom)(1:lenn(geom)) + geom_atomct_set = .false. + return + end if +c + do i = 1, ncent + geom_atomct(i,geom) = atomct(i) + enddo +c + end +C> +C> \brief Retrieve the atom constraint type of the centers in a geometry +C> instance +C> +C> \return Return .true. if successfull, and .false. otherwise +C> + logical function geom_atomct_get(geom, ncent, atomct) + implicit none +#include "nwc_const.fh" +#include "geomP.fh" +#include "stdio.fh" +c + integer geom !< [Input] the geometry handle + integer ncent !< [Output] the number of centers + double precision atomct(ncent) !< [Output] the atom constraint + !< type on each center +c + integer i +c + logical geom_check_handle + external geom_check_handle +c + geom_atomct_get = geom_check_handle(geom, 'geom_atomct_set') + if (.not. geom_atomct_get) return +c + ncent = ncenter(geom) +c + do i = 1, ncent + atomct(i) = geom_atomct(i,geom) + enddo +c + end c C> \brief Set the Angstrom to Bohr conversion factor for a geometry C> instance diff --git a/src/geom/geom.fh b/src/geom/geom.fh index ba1b8d8d2c..452999cd77 100644 --- a/src/geom/geom.fh +++ b/src/geom/geom.fh @@ -72,6 +72,9 @@ c logical geom_mass_set logical geom_mass_get logical geom_tag_to_covalent_radius +c + logical geom_atomct_set + logical geom_atomct_get c logical geom_nucexps_set logical geom_nucexps_get diff --git a/src/geom/geomP.fh b/src/geom/geomP.fh index aa9c806647..a510d04cc3 100644 --- a/src/geom/geomP.fh +++ b/src/geom/geomP.fh @@ -28,6 +28,9 @@ c coords(1:3,1:max_cent,1:max_geom) = cartesian coords of this geometry c charge(1:max_cent,1:max_geom) = charges associated with centers c geom_mass(1:max_cent,1:max_geom) = mass associated with centers c geom_invnucexp(1:max_cent,1:max_geom) = inverse of nuclear exponent +c geom_atomct(1:max_cent,1:max_geom) = atom constraint type (keeps track internal +c coordinate constraints and their effect on +c the symmetry) c dipole ... not yet c quadrupole ... not yet c pseudopotential ... not yet @@ -138,7 +141,8 @@ c $ recip_lat_angles, sym_ops, angstrom_to_au, geom_invnucexp, $ geom_mass,bmatrix, velocities, zmt_varsign, zmt_cvr_scaling, $ zmt_ijbond_val, zmt_ijkang_val, zmt_ijklto_val, - $ zmt_ijklop_val, zmt_ijklnb_val, zmt_izfrz_val + $ zmt_ijklop_val, zmt_ijklnb_val, zmt_izfrz_val, + $ geom_atomct common/cgeometry/ * doubles @@ -146,6 +150,7 @@ c $ velocities(3,max_cent,max_geom), $ charge(max_cent,max_geom), $ geom_mass(max_cent,max_geom), + $ geom_atomct(max_cent,max_geom), $ geom_invnucexp(max_cent,max_geom), $ efield(3, max_geom), $ latvec(3,3, max_geom), ! Obsolete ? diff --git a/src/geom/geom_getsym.F b/src/geom/geom_getsym.F index f14835620e..578c025875 100644 --- a/src/geom/geom_getsym.F +++ b/src/geom/geom_getsym.F @@ -3,7 +3,7 @@ C> @{ subroutine geom_getsym0(rtdb,geom,oautosym, , ncenter,isys, , name,tags, - , threquiv,scale,coords,charge,velocities) + , threquiv,scale,coords,charge,velocities,atomct) C $Id$ implicit none #include "errquit.fh" @@ -21,7 +21,7 @@ c integer isys integer ncenter double precision scale,coords(3,*),charge(*), - , velocities(*),threquiv + , velocities(*),threquiv,atomct(*) c logical oprint,oprint_sym integer ncenter_before_auto @@ -43,8 +43,8 @@ c $ call errquit('geom_input: geom_vel_get failed', 0, & GEOM_ERR) ncenter_before_auto = ncenter - call geom_auto_sym(rtdb,geom,coords,charge,tags,ncenter, - $ threquiv,groupname,velocities) + call geom_auto_sym(rtdb,geom,coords,charge,tags,atomct, + $ ncenter,threquiv,groupname,velocities) if (geom_group_set(geom,groupname)) then if (.not.geom_cart_set(geom,ncenter,tags,coords,charge)) $ call errquit('geom_input: geom_cart_set failed', 0, @@ -125,7 +125,7 @@ c , ncenter(geom),isystype(geom), , name,tags(1,geom), , threquiv,scale,coords(1,1,geom), - , charge(1,geom),velocities(1,1,geom)) + , charge(1,geom),velocities(1,1,geom),geom_atomct(1,geom)) c c store stuff to rtdb c diff --git a/src/geom/geom_input.F b/src/geom/geom_input.F index 563d700f08..32f1b798fe 100644 --- a/src/geom/geom_input.F +++ b/src/geom/geom_input.F @@ -49,6 +49,40 @@ c . and for forcing symmetry double precision charge(max_center), mass(max_center) double precision invnucexp(max_center) double precision ainv(3,3),t(3) +c +c Constraints in the geometry change the types of the atoms +c involved. E.g. in an H2O molecule the H involved in a bond of +c constraint length is not of the same type as the other one. See +c test case h2o_opt in the QA for an example. There are three +c different constraints: +c +c bond lenghts: A - A +c bond angles: B - C - B +c torsion angles: D - E - E - D +c +c These types can be represented as floating point values +c +c A: sqrt(2) B: sqrt(3) C: sqrt(5) +c D: sqrt(7) E: sqrt(11) +c +c In the code they are represented by names: +c +c A: bond_constraint_type +c B: end_angle_constraint_type +c C: center_angle_constraint_type +c D: end_torsion_constraint_type +c E: center_torsion_constraint_type +c +c This ensures that n*X .ne. m*Y for all non-zero integer n and m, +c and all types X and Y when X .ne. Y. The atom constraint types +c will be stored in the ATOMCT array. This array must be updated for +c every CONSTANT line in a zmatrix or zcoord block. The values are +c computed in the GEOM_ZMT_GEO and HND_AUTOZ_INPUT subroutines and +c used in the HND_MOLOPS subroutine in the SAMEATM statement +c function. +c + double precision atomct(max_center) !< Atom constraint type +c character*16 tags(max_center) character*2 symbol character*16 element @@ -237,6 +271,9 @@ c if (.not. geom_rtdb_load(rtdb, geom, name)) call errquit $ ('geom_input: cannot find geometry to adjust',0, & RTDB_ERR) + if (.not. geom_atomct_get(geom,ncenter,atomct)) call errquit + $ ('geom_input: cannot find current atom constraint types', + $ geom,GEOM_ERR) if (oprint) write(LuOut,778) name(1:inp_strlen(name)) 778 format(/,' Adjusting existing geometry named ',a,/) endif @@ -363,6 +400,18 @@ c if(.not.geom_create_from_file(filename,rtdb)) call errquit oautoz = .false. goto 20 else if (inp_compare(.false.,'zcoord', field)) then +c +c When the coordinates are being changed with ZCOORD the code +c should not enforce a previously found point group. The +c ZCOORD input very likely is going to change that point +c group. So, delete the symmetry information. (Of course we +c need to re-detect the symmetry when we are done (if needed) +c but that happens automatically). +c + if (.not.geom_strip_sym(geom)) then + call errquit('geom_input: zcoord: could not delete ' + $ //'symmetry information',geom,GEOM_ERR) + endif call geom_autoz_input(geom,oprint) goto 20 else if (inp_compare(.false.,'zmt', field).or. @@ -375,7 +424,7 @@ c if(.not.geom_create_from_file(filename,rtdb)) call errquit if (oadjust) call errquit $ ('geom_input: zmatrix not allowed for adjust',0, & GEOM_ERR) - call geom_zmt_input(geom,coords,tags,charge,mass, + call geom_zmt_input(geom,coords,tags,charge,mass,atomct, $ ncenter,scale,oprint,found_cart) c c If (ofinite = .true.) set invnucexp finite nucleus values @@ -572,6 +621,10 @@ c & call errquit('geom_input: geom_nucexps_set failed', 0, & GEOM_ERR) + if (.not. geom_atomct_set(geom, ncenter, atomct)) + & call errquit('geom_input: geom_atomct_set failed', 0, + & GEOM_ERR) + c c Check to see if both autosym and symmetry are being used. If so, @@ -590,7 +643,7 @@ c call geom_getsym0(rtdb,geom,oautosym, , ncenter,isys, , name,tags, - , threquiv,scale,coords,charge,velocities) + , threquiv,scale,coords,charge,velocities,atomct) endif ! End of else clause for if(oadjust) c @@ -1890,6 +1943,7 @@ c $ zmt_ijklto_frz(1,geom), $ zmt_ijklop_frz(1,geom), $ zmt_ijklnb_frz(1,geom), + $ geom_atomct(1,geom), $ max_zcoord, $ zmt_cvr_scaling(geom), $ zmt_maxtor(geom), oprint, scale) @@ -1900,7 +1954,7 @@ c $ ijbond_nam,ijkang_nam,ijklto_nam,ijklop_nam,ijklnb_nam, $ ijbond_val,ijkang_val,ijklto_val,ijklop_val,ijklnb_val, $ ijbond_frz,ijkang_frz,ijklto_frz,ijklop_frz,ijklnb_frz, - $ max_zcoord, cvr_scaling,maxtor,oprint,scale) + $ atomct, max_zcoord, cvr_scaling,maxtor,oprint,scale) implicit none #include "errquit.fh" #include "inp.fh" @@ -1918,6 +1972,7 @@ c $ ijklop_nam(*),ijklnb_nam(*) double precision ijbond_val(*),ijkang_val(*),ijklto_val(*), $ ijklop_val(*),ijklnb_val(*) + double precision atomct(*) logical ijbond_frz(*),ijkang_frz(*),ijklto_frz(*),ijklop_frz(*), $ ijklnb_frz(*) character*13 fff @@ -1926,6 +1981,17 @@ c logical oprint c integer nbond, nangl, ntors, nopla, nlinb, i, j, nuser +c + double precision bond_constraint_type + double precision end_angle_constraint_type + double precision center_angle_constraint_type + double precision end_torsion_constraint_type + double precision center_torsion_constraint_type + parameter(bond_constraint_type = sqrt(2.0d0)) + parameter(end_angle_constraint_type = sqrt(3.0d0)) + parameter(center_angle_constraint_type = sqrt(5.0d0)) + parameter(end_torsion_constraint_type = sqrt(7.0d0)) + parameter(center_torsion_constraint_type = sqrt(11.0d0)) c cvr_scaling=cvr_factor nbond=0 @@ -2090,7 +2156,42 @@ c$$$ $ ('hnd_autoz_input: reading ijklnb',4) endif goto 10 ! Read next line c - 999 if (cvr_scaling.ne.cvr_factor .and. oprint) + 999 continue +c +c Update the atom constraint type array +c + do i = 1, nbond + if (ijbond_frz(i)) then + atomct(ijbond(1,i)) = atomct(ijbond(1,i)) + + + bond_constraint_type + atomct(ijbond(2,i)) = atomct(ijbond(2,i)) + + + bond_constraint_type + endif + enddo + do i = 1, nangl + if (ijkang_frz(i)) then + atomct(ijkang(1,i)) = atomct(ijkang(1,i)) + + + end_angle_constraint_type + atomct(ijkang(2,i)) = atomct(ijkang(2,i)) + + + center_angle_constraint_type + atomct(ijkang(3,i)) = atomct(ijkang(3,i)) + + + end_angle_constraint_type + endif + enddo + do i = 1, ntors + if (ijklto_frz(i)) then + atomct(ijklto(1,i)) = atomct(ijklto(1,i)) + + + end_torsion_constraint_type + atomct(ijklto(2,i)) = atomct(ijklto(2,i)) + + + center_torsion_constraint_type + atomct(ijklto(3,i)) = atomct(ijklto(3,i)) + + + center_torsion_constraint_type + atomct(ijklto(4,i)) = atomct(ijklto(4,i)) + + + end_torsion_constraint_type + endif + enddo +c + if (cvr_scaling.ne.cvr_factor .and. oprint) $ write(LuOut,9) cvr_scaling 9 format(' cvr_scaling: ', f6.2) if (maxtor.ne.100 .and. oprint) write(LuOut,5) maxtor @@ -2140,7 +2241,7 @@ c c end subroutine geom_zmt_input(geom, - 1 coords,tags,charge,mass,ncenter, + 1 coords,tags,charge,mass,atomct,ncenter, 2 units,oprint,found_cart) implicit none #include "errquit.fh" @@ -2197,6 +2298,7 @@ c double precision coords(3,*) double precision charge(*) double precision mass(*) + double precision atomct(*) dimension tags(*) c iw = luout @@ -2210,7 +2312,7 @@ c c c ----- call routine to read z-matrix data ----- c - call geom_zmt_geo(coords,charge,tags,ncenter, + call geom_zmt_geo(coords,charge,tags,atomct,ncenter, 1 nizmat,izmat,nzvar,izfrz,nzfrz, 2 units,zvarname,zvarsign,found_cart) c @@ -2920,7 +3022,7 @@ c enddo c end - SUBROUTINE GEOM_ZMT_GEO(COORDS,CHARGE,TAGS,NCENTER, + SUBROUTINE GEOM_ZMT_GEO(COORDS,CHARGE,TAGS,ATOMCT,NCENTER, 1 IZ,IZMAT,NZMOD,ICFRZ,NCFRZ, 2 UNITS,zvarname,zvarsign, 3 found_cart) @@ -3029,6 +3131,7 @@ C 1 ATNAME(MAXGEO),ATNUM(MAXGEO),CART(MAXGEO) double precision COORDS(3,*) double precision CHARGE( *) + double precision ATOMCT( *) DIMENSION TAGS( *) DIMENSION IZMAT( *) DIMENSION ICFRZ( *) @@ -3064,6 +3167,16 @@ C logical inp_compare double precision zero double precision xxiat,yyiat,zziat + double precision bond_constraint_type + double precision end_angle_constraint_type + double precision center_angle_constraint_type + double precision end_torsion_constraint_type + double precision center_torsion_constraint_type + parameter(bond_constraint_type = sqrt(2.0d0)) + parameter(end_angle_constraint_type = sqrt(3.0d0)) + parameter(center_angle_constraint_type = sqrt(5.0d0)) + parameter(end_torsion_constraint_type = sqrt(7.0d0)) + parameter(center_torsion_constraint_type = sqrt(11.0d0)) EQUIVALENCE (BLNK80,BLK(1)) EQUIVALENCE (CHREND,WRDEND) DATA ERRMSG /'PROGRAM ','STOP IN ','- ZGEO -'/ @@ -3287,6 +3400,7 @@ C ATOMS IS DETECTED VIA A BLANK LINE C IAT = 0 110 IAT = IAT + 1 + ATOMCT(IAT) = 0.0d0 CALL HND_RDFREE(IR,STRING,IERR) IF(IERR.NE.0) THEN WRITE(IW,8886) @@ -3471,6 +3585,51 @@ C C ----- WE HAVE THE -Z- MATRIX WITH THE INDICES IN -ZMT- ----- C AND THE VALUES IN -ZVAL- C +c -FRZVAL- lists which constraints are in place +c FRZVAL(1,iat).eqv..true. : bond length is a constant +c FRZVAL(2,iat).eqv..true. : bond angle is a constant +c FRZVAL(3,iat).eqv..true. : torsion angle is a constant +c Combined with the indices in -ZMT- this is all we need to +c compute -ATOMCT-. +c +c update -ATOMCT- for constant bond lengths +c + do iat = 2, nat + if (frzval(1,iat)) then + atomct(zmt(1,iat)) = atomct(zmt(1,iat)) + + + bond_constraint_type + atomct(zmt(2,iat)) = atomct(zmt(2,iat)) + + + bond_constraint_type + endif + enddo +c +c update -ATOMCT- for constant bond angles +c + do iat = 3, nat + if (frzval(2,iat)) then + atomct(zmt(1,iat)) = atomct(zmt(1,iat)) + + + end_angle_constraint_type + atomct(zmt(2,iat)) = atomct(zmt(2,iat)) + + + center_angle_constraint_type + atomct(zmt(3,iat)) = atomct(zmt(3,iat)) + + + end_angle_constraint_type + endif + enddo +c +c update -ATOMCT- for constant torsion angles +c + do iat = 4, nat + if (frzval(3,iat)) then + atomct(zmt(1,iat)) = atomct(zmt(1,iat)) + + + end_torsion_constraint_type + atomct(zmt(2,iat)) = atomct(zmt(2,iat)) + + + center_torsion_constraint_type + atomct(zmt(3,iat)) = atomct(zmt(3,iat)) + + + center_torsion_constraint_type + atomct(zmt(4,iat)) = atomct(zmt(4,iat)) + + + end_torsion_constraint_type + endif + enddo IF(DBUG) THEN WRITE(IW,9998) TITLE WRITE(IW,9997) @@ -3482,6 +3641,7 @@ C WRITE(IW,9996) IAT,( ZMT(J,IAT),J=1,4), 1 ( ZVAL(J,IAT),J=1,3), 2 (FRZVAL(J,IAT),J=1,3) + write(iw,9970) IAT, atomct(iat) ENDIF ENDDO IF(LST) THEN @@ -3746,6 +3906,7 @@ C 9976 FORMAT(' ----- -LST- POINT NO. = ',I3,' -----') 9975 FORMAT(' $PES NPES =',I4,', IUNIT =1, $END') 9974 FORMAT(' IAT=',I5,' ATNAME=',2X,A8) + 9970 FORMAT(i5,' ATOMCT=',f15.5) 8889 FORMAT(/,10X,12(1H-),/,10X,'-$GEO- INPUT',/,10X,12(1H-)) 8888 FORMAT(A8) 8887 FORMAT(' NO DATA GROUP -$GEO- FOUND AS ALTERNATE INPUT. ') @@ -3986,8 +4147,9 @@ c & 1x,' which is larger than the threshold:',6x,f20.13,/,/) end subroutine geom_auto_sym(rtdb,geom, - 1 coords,charge,tags,ncenter,threquiv, - $ group,veloct) + 1 coords,charge,tags,atomct, + & ncenter,threquiv, + $ group,veloct) implicit none #include "stdio.fh" #include "nwc_const.fh" @@ -4010,6 +4172,7 @@ c double precision v double precision veloct double precision zan + double precision atomct(*) character*16 tags character*16 atmlab character*8 groupname @@ -4063,7 +4226,7 @@ c c c ----- call auto_sym ----- c - call hnd_autsym(odone,rtdb,threquiv,groupname,geom) + call hnd_autsym(atomct,odone,rtdb,threquiv,groupname,geom) c group = groupname c @@ -4082,7 +4245,7 @@ c 9997 format(1x,i5,i5,3f10.6,f10.3) c end - SUBROUTINE HND_AUTSYM(ODONE,RTDB,THREQUIV,groupname,geom) + SUBROUTINE HND_AUTSYM(atomct,ODONE,RTDB,THREQUIV,groupname,geom) c IMPLICIT DOUBLE PRECISION (A-H,O-Z) implicit none #include "nwc_const.fh" @@ -4113,6 +4276,7 @@ c IMPLICIT DOUBLE PRECISION (A-H,O-Z) double precision AXS(3,3),EIG(3) double precision RT(3,3) double precision TR(3) + double precision atomct(*) integer iat,i C DBUG=.FALSE. @@ -4154,8 +4318,8 @@ C C C ----- IDENTIFY SYMMETRY OPERATIONS ----- C - CALL HND_MOLOPS(C,C1,C2,C3,NAT,AXS,EIG,RT,TR,ODONE,THREQUIV, - $ groupname,geom,V,V2,V3) + CALL HND_MOLOPS(C,C1,C2,C3,atomct,NAT,AXS,EIG,RT,TR,ODONE, + $ THREQUIV,groupname,geom,V,V2,V3) C C ----- CREATE ATOM AND SHELL MAPPINGS ----- C @@ -4192,7 +4356,7 @@ C 2 /,10X,7(1H-)) 9996 FORMAT(/) END - SUBROUTINE HND_MOLOPS(C,C1,C2,C3,NAT,AXS,EIG,RT,TR,ODONE, + SUBROUTINE HND_MOLOPS(C,C1,C2,C3,atomct,NAT,AXS,EIG,RT,TR,ODONE, $ THREQUIV,groupname,geom,V,V2,V3) c IMPLICIT DOUBLE PRECISION (A-H,O-Z) implicit none @@ -4203,6 +4367,8 @@ C CODE ADAPTED FROM A.M.CHAKA's ORIGINAL CODE. c c RJH ... added parameter THREQUIV to provide user control c . for noisy geometries, and groupname to return value +c HvD ... Added ATOMCT to allow checking for symmetry breaking +c constraints on the geometry C #include "util.fh" #include "nwc_const.fh" @@ -4281,6 +4447,7 @@ C double precision V3(3,*) double precision CM(3),AM(3,3) double precision AXM(3,3) + double precision atomct(*) logical C2AXS(3) logical C4AXS(3) logical S4AXS(3) @@ -4314,7 +4481,8 @@ c DATA TENM02 /1.0D-02/ DATA TENM04 /1.0D-04/ DATA TENM05 /1.0D-05/ DATA EPS /1.01D+00/ - sameatm(JAT,IAT)=ATMLAB(JAT).EQ.ATMLAB(IAT) + sameatm(JAT,IAT)=ATMLAB(JAT).EQ.ATMLAB(IAT).and. + + (abs(atomct(jat)-atomct(iat)).lt.1.0d-8) big=dlamch('o')**(0.125d0) QZERO=cmplx(ZERO,ZERO) PI= FOUR*ATAN(ONE)