From 00e694cb4de8a9824903bd917e78ce4b1065b2fe Mon Sep 17 00:00:00 2001 From: Jochen Autschbach Date: Thu, 18 Feb 2016 18:01:05 +0000 Subject: [PATCH] added additional tests for response functionality, and some existing reference outputs had to be updated and accuracy / convergence improved in the inputs in order to obtain less numerical noise in some of the tested data. This includes the dmo_tddft_cd_velocity test because the rotatory strengths are now extracted by nwparse.pl --- QA/doafewqmtests.mpi | 2 + QA/doqmtests | 7 + QA/doqmtests.mpi | 3 + .../dmo_tddft_cd_velocity.nw | 5 +- .../dmo_tddft_cd_velocity.out | 636 +++---- .../h2o2-response-uhf-damping.nw | 72 + .../h2o2-response-uhf-damping.out | 1151 ++++++++++++ .../h2o2-response-uhf/h2o2-response-uhf.nw | 72 + .../h2o2-response-uhf/h2o2-response-uhf.out | 1133 ++++++++++++ QA/tests/h2o2-response/h2o2-response.nw | 23 +- QA/tests/h2o2-response/h2o2-response.out | 1648 +++++++++++------ 11 files changed, 3900 insertions(+), 852 deletions(-) create mode 100644 QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw create mode 100644 QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.out create mode 100644 QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw create mode 100644 QA/tests/h2o2-response-uhf/h2o2-response-uhf.out diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi index dc91c1bef7..d0f3dfc449 100755 --- a/QA/doafewqmtests.mpi +++ b/QA/doafewqmtests.mpi @@ -48,5 +48,7 @@ endif #--- response tests ./runtests.mpi.unix procs $np h2o-response ./runtests.mpi.unix procs $np h2o2-response +./runtests.mpi.unix procs $np h2o2-response-uhf +./runtests.mpi.unix procs $np h2o2-response-uhf-damping ./runtests.mpi.unix procs $np h2o2-prop-notrans # diff --git a/QA/doqmtests b/QA/doqmtests index 8da78320e7..4f3fdf786e 100755 --- a/QA/doqmtests +++ b/QA/doqmtests @@ -135,6 +135,13 @@ echo "qmmm frequency test may fail" # #--- cdspectrum tests ./runtests.mpi.unix procs $np dmo_tddft_cd +./runtests.mpi.unix procs $np dmo_tddft_cd_velocity +# +#--- response tests +./runtests.mpi.unix procs $np h2o-response +./runtests.mpi.unix procs $np h2o2-response +./runtests.mpi.unix procs $np h2o2-response-uhf +./runtests.mpi.unix procs $np h2o2-response-uhf-damping # #--- spherical atom symmetry test ./runtests.mpi.unix procs $np ptatom diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index b3a7f55bdf..0bf4b048ad 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -232,6 +232,9 @@ echo "qmmm frequency test may fail" # #--- response tests ./runtests.mpi.unix procs $np h2o-response +./runtests.mpi.unix procs $np h2o2-response +./runtests.mpi.unix procs $np h2o2-response-uhf +./runtests.mpi.unix procs $np h2o2-response-uhf-damping # #--- other tests ./runtests.mpi.unix procs $np mep-test diff --git a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw index d9ba9168f2..dc54c3a89d 100644 --- a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw +++ b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw @@ -31,7 +31,9 @@ end set int:cando_txs f dft - convergence energy 1d-8 nolevelshifting + tolerances tight + grid fine + convergence energy 1d-10 nolevelshifting xc b3lyp iterations 100 direct @@ -45,5 +47,6 @@ tddft nroots 1 cdspectrum velocity + thresh 1e-6 end task tddft energy diff --git a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out index 6ceb923b23..9499f5307d 100644 --- a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out +++ b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out @@ -1,5 +1,5 @@ argument 1 = dmo_tddft_cd_velocity.nw - + ============================== echo of input deck ============================== @@ -36,7 +36,9 @@ end set int:cando_txs f dft - convergence energy 1d-8 nolevelshifting + tolerances tight + grid fine + convergence energy 1d-10 nolevelshifting xc b3lyp iterations 100 direct @@ -50,6 +52,7 @@ tddft nroots 1 cdspectrum velocity + thresh 1e-6 end task tddft energy ================================================================================ @@ -57,26 +60,26 @@ task tddft energy - - - Northwest Computational Chemistry Package (NWChem) 6.3 + + + Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2015 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 -------------- @@ -92,20 +95,20 @@ task tddft energy Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Aug 26 18:06:02 2014 + hostname = ja10 + program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem + date = Wed Feb 17 10:16:06 2016 - compiled = Tue_Aug_26_14:53:02_2014 - source = /home/niri/nwchem/nwchem-6.5 + compiled = Tue_Feb_16_15:41:01_2016 + source = /home/workspace/jochena/nwchem/nwchem-svn nwchem branch = Development - nwchem revision = 26025 - ga revision = 10501 + nwchem revision = 27992 + ga revision = 10629 input = dmo_tddft_cd_velocity.nw prefix = dmo_tddft_cd_velocity. data base = ./dmo_tddft_cd_velocity.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -123,17 +126,17 @@ task tddft energy Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + dmo_tddft_cd_velocity --------------------- @@ -142,38 +145,38 @@ task tddft energy Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -1.04342913 0.61532784 -0.06151903 - 2 C 6.0000 0.15159888 -0.03609216 0.48886297 - 3 H 1.0000 0.15311188 -0.25265616 1.55700997 - 4 O 8.0000 -0.82577613 -0.78927316 -0.24151003 - 5 H 1.0000 -0.95220113 1.21862484 -0.96247503 + 1 C 6.0000 -1.04342912 0.61532784 -0.06151903 + 2 C 6.0000 0.15159887 -0.03609216 0.48886297 + 3 H 1.0000 0.15311187 -0.25265616 1.55700997 + 4 O 8.0000 -0.82577612 -0.78927316 -0.24151003 + 5 H 1.0000 -0.95220112 1.21862484 -0.96247503 6 H 1.0000 -1.87016313 0.87932584 0.59415297 - 7 C 6.0000 1.50907288 0.09979084 -0.14830003 - 8 H 1.0000 2.08328388 0.90003884 0.32869597 - 9 H 1.0000 1.41315288 0.32489784 -1.21275703 - 10 H 1.0000 2.07556888 -0.83020516 -0.04681003 - + 7 C 6.0000 1.50907287 0.09979084 -0.14830003 + 8 H 1.0000 2.08328387 0.90003884 0.32869597 + 9 H 1.0000 1.41315287 0.32489784 -1.21275703 + 10 H 1.0000 2.07556887 -0.83020516 -0.04681003 + Atomic Mass ----------- - + C 12.000000 H 1.007825 O 15.994910 - + Effective nuclear repulsion energy (a.u.) 124.5811637213 @@ -181,15 +184,15 @@ task tddft energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.46811 @@ -242,23 +245,23 @@ task tddft energy 48 Torsion 4 2 7 10 -75.97985 49 Torsion 5 1 2 7 0.05987 50 Torsion 6 1 2 7 -152.82243 - - + + XYZ format geometry ------------------- 10 geometry - C -1.04342913 0.61532784 -0.06151903 - C 0.15159888 -0.03609216 0.48886297 - H 0.15311188 -0.25265616 1.55700997 - O -0.82577613 -0.78927316 -0.24151003 - H -0.95220113 1.21862484 -0.96247503 - H -1.87016313 0.87932584 0.59415297 - C 1.50907288 0.09979084 -0.14830003 - H 2.08328388 0.90003884 0.32869597 - H 1.41315288 0.32489784 -1.21275703 - H 2.07556888 -0.83020516 -0.04681003 - + C -1.04342912 0.61532784 -0.06151903 + C 0.15159887 -0.03609216 0.48886297 + H 0.15311187 -0.25265616 1.55700997 + O -0.82577612 -0.78927316 -0.24151003 + H -0.95220112 1.21862484 -0.96247503 + H -1.87016312 0.87932584 0.59415297 + C 1.50907287 0.09979084 -0.14830003 + H 2.08328387 0.90003884 0.32869597 + H 1.41315287 0.32489784 -1.21275703 + H 2.07556887 -0.83020516 -0.04681003 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -311,7 +314,8 @@ task tddft energy library name resolved from: environment - library file name is: + library file name is: < + /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/> @@ -322,14 +326,14 @@ task tddft energy * sto-3g on all atoms - + NWChem DFT Module ----------------- - - + + dmo_tddft_cd_velocity - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -339,15 +343,15 @@ task tddft energy 1 S 7.16168370E+01 0.154329 1 S 1.30450960E+01 0.535328 1 S 3.53051220E+00 0.444635 - + 2 S 2.94124940E+00 -0.099967 2 S 6.83483100E-01 0.399513 2 S 2.22289900E-01 0.700115 - + 3 P 2.94124940E+00 0.155916 3 P 6.83483100E-01 0.607684 3 P 2.22289900E-01 0.391957 - + H (Hydrogen) ------------ Exponent Coefficients @@ -355,7 +359,7 @@ task tddft energy 1 S 3.42525091E+00 0.154329 1 S 6.23913730E-01 0.535328 1 S 1.68855400E-01 0.444635 - + O (Oxygen) ---------- Exponent Coefficients @@ -363,15 +367,15 @@ task tddft energy 1 S 1.30709320E+02 0.154329 1 S 2.38088610E+01 0.535328 1 S 6.44360830E+00 0.444635 - + 2 S 5.03315130E+00 -0.099967 2 S 1.16959610E+00 0.399513 2 S 3.80389000E-01 0.700115 - + 3 P 5.03315130E+00 0.155916 3 P 1.16959610E+00 0.607684 3 P 3.80389000E-01 0.391957 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -400,7 +404,7 @@ task tddft energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -416,10 +420,10 @@ task tddft energy This is a Direct SCF calculation. AO basis - number of functions: 26 number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -428,27 +432,27 @@ task tddft energy Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 49 10.0 434 - H 0.35 45 11.0 434 - O 0.60 49 9.0 434 + C 0.70 70 10.0 590 + H 0.35 60 11.0 590 + O 0.60 70 9.0 590 Grid pruning is: on - Number of quadrature shells: 466 + Number of quadrature shells: 640 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -457,21 +461,21 @@ task tddft energy dE on: start N/A start dE off: 2 iters N/A 100 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - + Schwarz screening/accCoul: 1.00D-11 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -188.11201330 - + Non-variational initial energy ------------------------------ @@ -480,261 +484,264 @@ task tddft energy 2-e energy = 192.426135 HOMO = -0.168284 LUMO = 0.396411 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 Grid_pts file = ./dmo_tddft_cd_velocity.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = 90767 + Max. records in memory = 69 Max. recs in file = 2345858 + Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860786 + Heap Space remaining (MW): 12.26 12258634 Stack Space remaining (MW): 13.11 13106812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -190.5361726118 -3.15D+02 6.72D-02 6.56D-01 0.7 - d= 0,ls=0.0,diis 2 -190.4339578137 1.02D-01 4.11D-02 1.46D+00 1.2 - d= 0,ls=0.0,diis 3 -190.6456171437 -2.12D-01 2.42D-03 1.64D-03 1.6 - d= 0,ls=0.0,diis 4 -190.6458660418 -2.49D-04 8.46D-04 3.44D-04 2.0 - d= 0,ls=0.0,diis 5 -190.6459360560 -7.00D-05 9.84D-05 4.14D-06 2.5 - d= 0,ls=0.0,diis 6 -190.6459366161 -5.60D-07 2.84D-05 5.65D-07 3.0 - d= 0,ls=0.0,diis 7 -190.6459367052 -8.91D-08 1.39D-06 4.67D-10 3.5 - d= 0,ls=0.0,diis 8 -190.6459367053 -1.12D-10 1.40D-07 4.85D-12 3.9 + d= 0,ls=0.0,diis 1 -190.5361807983 -3.15D+02 6.72D-02 6.56D-01 0.8 + d= 0,ls=0.0,diis 2 -190.4339642200 1.02D-01 8.53D-02 1.46D+00 1.1 + d= 0,ls=0.0,diis 3 -190.3316150121 1.02D-01 4.98D-02 1.77D+00 1.5 + d= 0,ls=0.0,diis 4 -190.6454895094 -3.14D-01 1.78D-03 2.99D-03 1.8 + d= 0,ls=0.0,diis 5 -190.6459244012 -4.35D-04 3.93D-04 8.52D-05 2.2 + d= 0,ls=0.0,diis 6 -190.6459369091 -1.25D-05 9.95D-05 6.36D-06 2.5 + d= 0,ls=0.0,diis 7 -190.6459378693 -9.60D-07 1.96D-05 2.89D-07 2.8 + d= 0,ls=0.0,diis 8 -190.6459379132 -4.40D-08 2.10D-06 1.77D-09 3.2 + d= 0,ls=0.0,diis 9 -190.6459379135 -3.29D-10 3.77D-07 8.86D-11 3.5 + d= 0,ls=0.0,diis 10 -190.6459379136 -1.26D-11 1.05D-07 7.00D-12 3.9 - Total DFT energy = -190.645936705280 - One electron energy = -505.513429520899 - Coulomb energy = 217.428569389845 - Exchange-Corr. energy = -27.142240295513 + Total DFT energy = -190.645937913551 + One electron energy = -505.513434016649 + Coulomb energy = 217.428574393675 + Exchange-Corr. energy = -27.142242011865 Nuclear repulsion energy = 124.581163721287 - Numeric. integr. density = 31.999995118075 - - Total iterative time = 3.8s + Numeric. integr. density = 31.999998813418 + Total iterative time = 3.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 4 Occ=2.000000D+00 E=-1.001815D+01 MO Center= 1.5D+00, 1.0D-01, -1.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.990178 7 C s - + Vector 5 Occ=2.000000D+00 E=-1.020613D+00 MO Center= -6.7D-01, -3.7D-01, -6.6D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.663589 4 O s 7 0.228151 2 C s - 2 0.221828 1 C s 12 -0.192790 4 O s + 2 0.221828 1 C s 12 -0.192789 4 O s 15 0.167490 4 O py - - Vector 6 Occ=2.000000D+00 E=-7.092900D-01 + + Vector 6 Occ=2.000000D+00 E=-7.092902D-01 MO Center= 1.1D+00, 5.5D-02, 1.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.550851 7 C s 7 0.315668 2 C s - 13 -0.262387 4 O s 19 -0.198760 7 C s - - Vector 7 Occ=2.000000D+00 E=-6.167689D-01 + 13 -0.262388 4 O s 19 -0.198760 7 C s + + Vector 7 Occ=2.000000D+00 E=-6.167691D-01 MO Center= -8.5D-01, 4.6D-01, -2.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.576122 1 C s 13 -0.479450 4 O s - 18 0.212248 6 H s 17 0.203287 5 H s + 2 0.576122 1 C s 13 -0.479449 4 O s + 18 0.212247 6 H s 17 0.203287 5 H s 1 -0.192215 1 C s 9 0.166837 2 C py - + Vector 8 Occ=2.000000D+00 E=-5.580712D-01 MO Center= 1.7D-01, 4.0D-02, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.508797 2 C s 11 0.267319 3 H s - 20 -0.257589 7 C s 13 -0.215328 4 O s - 2 -0.212461 1 C s 10 0.172510 2 C pz + 20 -0.257589 7 C s 13 -0.215330 4 O s + 2 -0.212460 1 C s 10 0.172510 2 C pz 5 0.159207 1 C pz 6 -0.158293 2 C s - - Vector 9 Occ=2.000000D+00 E=-4.648786D-01 + + Vector 9 Occ=2.000000D+00 E=-4.648790D-01 MO Center= -2.9D-01, 2.1D-01, 1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.333613 1 C px 10 -0.322232 2 C pz + 3 0.333614 1 C px 10 -0.322232 2 C pz 18 -0.270038 6 H s 5 -0.236941 1 C pz - 21 -0.234140 7 C px 14 0.192553 4 O px + 21 -0.234140 7 C px 14 0.192552 4 O px 13 -0.181472 4 O s 11 -0.165798 3 H s - - Vector 10 Occ=2.000000D+00 E=-4.162590D-01 + + Vector 10 Occ=2.000000D+00 E=-4.162589D-01 MO Center= -9.2D-02, 2.1D-01, -1.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.333661 2 C px 5 0.309312 1 C pz - 17 -0.287143 5 H s 13 -0.271331 4 O s + 8 -0.333661 2 C px 5 0.309311 1 C pz + 17 -0.287143 5 H s 13 -0.271330 4 O s 4 -0.243621 1 C py 15 0.212032 4 O py - 23 -0.198825 7 C pz 22 0.185130 7 C py - 25 0.183007 9 H s 9 0.163732 2 C py - - Vector 11 Occ=2.000000D+00 E=-3.892398D-01 + 23 -0.198825 7 C pz 22 0.185132 7 C py + 25 0.183006 9 H s 9 0.163732 2 C py + + Vector 11 Occ=2.000000D+00 E=-3.892399D-01 MO Center= 1.2D+00, 1.8D-01, -6.9D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.427047 7 C py 24 0.398888 8 H s 23 0.291857 7 C pz 26 -0.255720 10 H s 9 0.171456 2 C py 25 -0.167561 9 H s - 14 -0.164072 4 O px 13 0.150321 4 O s - + 14 -0.164073 4 O px 13 0.150323 4 O s + Vector 12 Occ=2.000000D+00 E=-3.611016D-01 MO Center= 8.5D-01, -9.0D-02, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.376286 10 H s 25 -0.317757 9 H s - 21 0.307388 7 C px 22 -0.283334 7 C py - 23 0.272124 7 C pz 15 0.261381 4 O py - 13 -0.228826 4 O s 3 0.206111 1 C px - 18 -0.201063 6 H s 4 -0.151038 1 C py - + 26 0.376285 10 H s 25 -0.317757 9 H s + 21 0.307389 7 C px 22 -0.283333 7 C py + 23 0.272124 7 C pz 15 0.261382 4 O py + 13 -0.228826 4 O s 3 0.206112 1 C px + 18 -0.201064 6 H s 4 -0.151038 1 C py + Vector 13 Occ=2.000000D+00 E=-3.364854D-01 MO Center= 1.7D-01, 2.6D-01, 1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.344075 2 C pz 11 0.320420 3 H s - 23 -0.313538 7 C pz 17 0.280344 5 H s - 25 0.268109 9 H s 21 0.256621 7 C px - 5 -0.253257 1 C pz 8 -0.247814 2 C px - 18 -0.243885 6 H s - - Vector 14 Occ=2.000000D+00 E=-3.056766D-01 + 23 -0.313539 7 C pz 17 0.280344 5 H s + 25 0.268111 9 H s 21 0.256620 7 C px + 5 -0.253256 1 C pz 8 -0.247813 2 C px + 18 -0.243884 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.056767D-01 MO Center= -2.7D-01, -1.5D-01, -1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.492937 4 O px 4 0.371536 1 C py + 14 0.492937 4 O px 4 0.371535 1 C py 15 -0.284195 4 O py 24 0.241480 8 H s - 16 0.232486 4 O pz 8 -0.217248 2 C px - 9 -0.198519 2 C py 10 -0.199236 2 C pz - 21 0.192048 7 C px 11 -0.177479 3 H s - + 16 0.232486 4 O pz 8 -0.217247 2 C px + 9 -0.198520 2 C py 10 -0.199237 2 C pz + 21 0.192047 7 C px 11 -0.177480 3 H s + Vector 15 Occ=2.000000D+00 E=-2.325406D-01 MO Center= -4.6D-01, -1.9D-01, -1.4D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.482068 2 C py 15 -0.446354 4 O py + 9 0.482068 2 C py 15 -0.446353 4 O py 13 0.348481 4 O s 3 0.346467 1 C px 5 0.254042 1 C pz 16 -0.239112 4 O pz 4 0.222810 1 C py 14 -0.191700 4 O px - 26 0.178022 10 H s - - Vector 16 Occ=2.000000D+00 E=-1.526754D-01 + 26 0.178023 10 H s + + Vector 16 Occ=2.000000D+00 E=-1.526757D-01 MO Center= -7.5D-01, -6.1D-01, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.797089 4 O pz 14 -0.473106 4 O px + 16 0.797089 4 O pz 14 -0.473107 4 O px 11 -0.193931 3 H s 18 -0.193577 6 H s - 17 0.189696 5 H s 15 -0.183070 4 O py + 17 0.189696 5 H s 15 -0.183071 4 O py 21 -0.154770 7 C px - + Vector 17 Occ=0.000000D+00 E= 2.311575D-01 MO Center= -3.9D-01, 4.0D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.735574 2 C py 14 0.518794 4 O px - 3 -0.474922 1 C px 4 -0.422614 1 C py - 5 -0.380613 1 C pz 15 -0.267961 4 O py - 16 0.250248 4 O pz 26 0.232515 10 H s - 24 -0.206143 8 H s - - Vector 18 Occ=0.000000D+00 E= 3.106689D-01 + 3 -0.474922 1 C px 4 -0.422615 1 C py + 5 -0.380613 1 C pz 15 -0.267962 4 O py + 16 0.250247 4 O pz 26 0.232516 10 H s + 24 -0.206142 8 H s + + Vector 18 Occ=0.000000D+00 E= 3.106691D-01 MO Center= -4.5D-01, -1.6D-01, -4.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.755043 4 O py 13 0.620568 4 O s - 4 0.554900 1 C py 7 -0.349303 2 C s + 15 0.755042 4 O py 13 0.620568 4 O s + 4 0.554898 1 C py 7 -0.349303 2 C s 10 0.336378 2 C pz 9 0.328351 2 C py - 2 -0.325530 1 C s 8 0.312444 2 C px + 2 -0.325530 1 C s 8 0.312443 2 C px 24 -0.308798 8 H s 16 0.283178 4 O pz - + Vector 19 Occ=0.000000D+00 E= 3.803588D-01 MO Center= 1.2D-01, 1.3D-01, 2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.664902 3 H s 10 0.608808 2 C pz - 23 0.550987 7 C pz 25 0.528797 9 H s - 18 -0.511172 6 H s 5 0.433368 1 C pz - 2 0.356603 1 C s 26 -0.342464 10 H s - 17 0.335034 5 H s 4 -0.292769 1 C py - - Vector 20 Occ=0.000000D+00 E= 4.109586D-01 + 11 -0.664904 3 H s 10 0.608808 2 C pz + 23 0.550986 7 C pz 25 0.528796 9 H s + 18 -0.511174 6 H s 5 0.433367 1 C pz + 2 0.356604 1 C s 26 -0.342466 10 H s + 17 0.335032 5 H s 4 -0.292767 1 C py + + Vector 20 Occ=0.000000D+00 E= 4.109588D-01 MO Center= 5.8D-01, 2.2D-01, 3.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.883108 7 C px 7 0.834793 2 C s - 17 -0.580402 5 H s 8 0.573814 2 C px - 2 0.456618 1 C s 11 -0.437814 3 H s - 26 -0.348895 10 H s 5 -0.306278 1 C pz - 24 -0.262779 8 H s 20 -0.235426 7 C s - - Vector 21 Occ=0.000000D+00 E= 4.370190D-01 + 21 0.883107 7 C px 7 0.834788 2 C s + 17 -0.580406 5 H s 8 0.573816 2 C px + 2 0.456625 1 C s 11 -0.437811 3 H s + 26 -0.348894 10 H s 5 -0.306278 1 C pz + 24 -0.262778 8 H s 20 -0.235426 7 C s + + Vector 21 Occ=0.000000D+00 E= 4.370189D-01 MO Center= -8.8D-01, 6.7D-01, -2.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.215244 1 C s 18 -0.783366 6 H s - 17 -0.771831 5 H s 7 -0.719491 2 C s - 11 0.373002 3 H s 21 -0.328409 7 C px + 2 1.215241 1 C s 18 -0.783366 6 H s + 17 -0.771828 5 H s 7 -0.719494 2 C s + 11 0.373004 3 H s 21 -0.328414 7 C px 4 0.302418 1 C py 20 0.267795 7 C s - 14 0.245515 4 O px 3 -0.202843 1 C px - - Vector 22 Occ=0.000000D+00 E= 4.425216D-01 + 14 0.245515 4 O px 3 -0.202844 1 C px + + Vector 22 Occ=0.000000D+00 E= 4.425217D-01 MO Center= 8.4D-03, 2.3D-01, 3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.798778 2 C s 3 -0.662041 1 C px - 25 -0.639036 9 H s 23 -0.565454 7 C pz - 18 -0.549561 6 H s 11 -0.510278 3 H s - 4 0.359448 1 C py 8 -0.283862 2 C px - 26 0.276293 10 H s 22 0.260030 7 C py - - Vector 23 Occ=0.000000D+00 E= 4.683222D-01 + 7 0.798781 2 C s 3 -0.662041 1 C px + 25 -0.639037 9 H s 23 -0.565455 7 C pz + 18 -0.549558 6 H s 11 -0.510277 3 H s + 4 0.359448 1 C py 8 -0.283861 2 C px + 26 0.276294 10 H s 22 0.260031 7 C py + + Vector 23 Occ=0.000000D+00 E= 4.683224D-01 MO Center= 1.5D+00, 2.0D-01, 4.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.010541 7 C py 24 -0.890328 8 H s - 26 0.680562 10 H s 9 -0.375055 2 C py - 23 0.349186 7 C pz 2 0.297151 1 C s - 13 -0.164277 4 O s 17 -0.160093 5 H s - 20 0.155052 7 C s - + 22 1.010541 7 C py 24 -0.890331 8 H s + 26 0.680557 10 H s 9 -0.375055 2 C py + 23 0.349187 7 C pz 2 0.297149 1 C s + 13 -0.164278 4 O s 17 -0.160091 5 H s + 20 0.155059 7 C s + Vector 24 Occ=0.000000D+00 E= 4.859826D-01 MO Center= 1.7D+00, 7.3D-02, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.435602 7 C s 26 -0.787059 10 H s - 25 -0.710567 9 H s 24 -0.672097 8 H s - 21 0.373474 7 C px 7 -0.353475 2 C s - 17 0.239148 5 H s 11 0.228712 3 H s - 19 -0.228712 7 C s 23 -0.158993 7 C pz - - Vector 25 Occ=0.000000D+00 E= 5.466313D-01 + 20 1.435602 7 C s 26 -0.787063 10 H s + 25 -0.710566 9 H s 24 -0.672093 8 H s + 21 0.373474 7 C px 7 -0.353474 2 C s + 17 0.239147 5 H s 11 0.228712 3 H s + 19 -0.228712 7 C s 23 -0.158994 7 C pz + + Vector 25 Occ=0.000000D+00 E= 5.466315D-01 MO Center= -2.0D-01, 2.5D-01, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.946377 2 C px 5 0.724911 1 C pz - 17 0.559399 5 H s 4 -0.527128 1 C py - 20 -0.470374 7 C s 23 -0.470431 7 C pz - 2 0.368497 1 C s 18 -0.309029 6 H s - 7 -0.296253 2 C s 26 0.265337 10 H s - - Vector 26 Occ=0.000000D+00 E= 5.682170D-01 + 8 0.946375 2 C px 5 0.724914 1 C pz + 17 0.559401 5 H s 4 -0.527129 1 C py + 20 -0.470371 7 C s 23 -0.470429 7 C pz + 2 0.368497 1 C s 18 -0.309030 6 H s + 7 -0.296254 2 C s 26 0.265335 10 H s + + Vector 26 Occ=0.000000D+00 E= 5.682174D-01 MO Center= -2.3D-02, 2.2D-01, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.907061 2 C pz 11 -0.670571 3 H s - 3 0.660290 1 C px 18 0.535412 6 H s - 25 -0.460844 9 H s 23 -0.428410 7 C pz - 21 -0.392687 7 C px 5 -0.385784 1 C pz - 17 -0.296454 5 H s 20 0.245885 7 C s - + 10 0.907062 2 C pz 11 -0.670571 3 H s + 3 0.660290 1 C px 18 0.535411 6 H s + 25 -0.460845 9 H s 23 -0.428411 7 C pz + 21 -0.392687 7 C px 5 -0.385782 1 C pz + 17 -0.296453 5 H s 20 0.245885 7 C s + center of mass -------------- @@ -745,33 +752,33 @@ task tddft energy 99.813555097785 -7.505678713032 -3.786791443876 -7.505678713032 271.609884526384 -3.870407638705 -3.786791443876 -3.870407638705 304.037353549283 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 0.237574 0.118787 0.118787 0.000000 + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 0.237574 0.118787 0.118787 -0.000000 1 0 1 0 0.408150 0.204075 0.204075 0.000000 1 0 0 1 0.160837 0.080418 0.080418 0.000000 - - 2 2 0 0 -16.922966 -81.422102 -81.422102 145.921237 - 2 1 1 0 -1.049251 -0.524614 -0.524614 -0.000023 - 2 1 0 1 -0.275584 -0.137802 -0.137802 0.000019 - 2 0 2 0 -18.006961 -29.090569 -29.090569 40.174177 + + 2 2 0 0 -16.922967 -81.422102 -81.422102 145.921237 + 2 1 1 0 -1.049255 -0.524616 -0.524616 -0.000023 + 2 1 0 1 -0.275586 -0.137803 -0.137803 0.000019 + 2 0 2 0 -18.006962 -29.090569 -29.090569 40.174177 2 0 1 1 -0.581286 -0.290648 -0.290648 0.000011 - 2 0 0 2 -16.763298 -21.487225 -21.487225 26.211153 - + 2 0 0 2 -16.763299 -21.487226 -21.487226 26.211153 + int_init: cando_txs set to always be F NWChem TDDFT Module ------------------- - - + + dmo_tddft_cd_velocity - - + + General Information ------------------- No. of orbitals : 52 @@ -785,8 +792,8 @@ task tddft energy Number of AO functions : 26 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-08 - + Schwarz screening : 0.10D-10 + XC Information -------------- B3LYP Method XC Potential @@ -795,7 +802,7 @@ task tddft energy Becke 1988 Exchange Functional 0.72 non-local Lee-Yang-Parr Correlation Functional 0.81 VWN I RPA Correlation Functional 0.19 local - + TDDFT Information ----------------- Calculation type : TDDFT @@ -810,17 +817,17 @@ task tddft energy Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-05 + Memory Information ------------------ - Available GA space size is 104856924 doubles + Available GA space size is 52428124 doubles Available MA space size is 26213884 doubles Length of a trial vector is 160 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2696432 doubles Estimated peak MA usage is 800 doubles - + 1 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -833,57 +840,62 @@ task tddft energy Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 1 0 0.26E-01 0.10+100 1.6 - 2 3 0 0.93E-02 0.15E-02 2.2 - 3 5 0 0.29E-02 0.48E-04 2.2 - 4 7 0 0.14E-02 0.48E-05 2.2 - 5 9 0 0.46E-03 0.88E-06 2.2 - 6 11 0 0.13E-03 0.98E-07 2.2 - 7 12 1 0.65E-04 0.75E-08 1.6 + 1 1 0 0.26E-01 0.10+100 1.1 + 2 3 0 0.93E-02 0.15E-02 1.5 + 3 5 0 0.29E-02 0.48E-04 1.5 + 4 7 0 0.14E-02 0.48E-05 1.5 + 5 9 0 0.46E-03 0.88E-06 1.5 + 6 11 0 0.13E-03 0.98E-07 1.5 + 7 13 0 0.31E-04 0.86E-08 1.5 + 8 15 0 0.13E-04 0.23E-09 1.5 + 9 17 0 0.31E-05 0.20E-10 1.5 + 10 19 1 0.47E-06 0.19E-11 1.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -190.645936705280 a.u. - + + Ground state a -190.645937913551 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.309531497 a.u. 8.4228 eV + Root 1 singlet a 0.309531795 a.u. 8.4228 eV ---------------------------------------------------------------------------- - Transition Moments X 0.02711 Y 0.00013 Z 0.00432 - Transition Moments XX -0.13920 XY 0.08586 XZ 0.12047 - Transition Moments YY 0.03453 YZ -0.08786 ZZ 0.13198 + Transition Moments X 0.02712 Y 0.00013 Z 0.00431 + Transition Moments XX -0.13921 XY 0.08588 XZ 0.12048 + Transition Moments YY 0.03454 YZ -0.08784 ZZ 0.13197 Dipole Oscillator Strength 0.00016 - + Electric Transition Dipole: - X 0.0271097 Y 0.0001259 Z 0.0043152 + X 0.0271175 Y 0.0001305 Z 0.0043123 Magnetic Transition Dipole (Length): - X 0.0007570 Y 0.0021942 Z 0.0009872 - Rotatory Strength (1E-40 esu**2cm**2): 1.6189669 - + X 0.1037395 Y 0.3006937 Z 0.1352845 + Magnetic Transition Dipole * 1/c : + X 0.0007570 Y 0.0021943 Z 0.0009872 + Rotatory Strength (1E-40 esu**2cm**2): 1.6198056 + Electric Transition Dipole (velocity representation): - X 0.0134044 Y 0.0015370 Z 0.0070089 + X 0.0133995 Y 0.0015458 Z 0.0070198 Oscillator Strength (velocity repr.) : 0.0000477 Oscillator Strength (mixed repr. ) : 0.0000813 - Rotatory Strength (velocity repr.) : 1.3204978 - + Rotatory Strength (velocity repr.) : 1.3222052 + Occ. 16 a --- Virt. 17 a -0.99717 X - + Target root = 1 Target symmetry = none - Ground state energy = -190.645936705280 - Excitation energy = 0.309531496954 - Excited state energy = -190.336405208326 - - - Task times cpu: 18.1s wall: 21.7s - + Ground state energy = -190.645937913551 + Excitation energy = 0.309531794759 + Excited state energy = -190.336406118792 + + Task times cpu: 18.3s wall: 18.3s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- - array 0 => double precision AO ovl(26,26), handle: -990 + No active global arrays @@ -891,12 +903,12 @@ task tddft energy ------------------------------ create destroy get put acc scatter gather read&inc -calls: 497 496 1.08e+05 3843 6.51e+04 72 0 1307 -number of processes/call 1.02e+00 1.31e+00 1.15e+00 1.50e+00 0.00e+00 -bytes total: 9.89e+06 9.77e+05 5.63e+06 9.86e+04 0.00e+00 1.05e+04 -bytes remote: 3.80e+06 2.88e+05 2.40e+06 -8.35e+03 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 4075992 bytes - +calls: 687 687 3.89e+05 9600 3.05e+05 107 0 1540 +number of processes/call 1.01e+00 1.21e+00 1.08e+00 0.00e+00 0.00e+00 +bytes total: 3.07e+07 2.68e+06 2.12e+07 2.70e+03 0.00e+00 1.23e+04 +bytes remote: 4.45e+05 2.70e+05 6.57e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 8146400 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -905,18 +917,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 19 50 + maximum number of blocks 17 51 current total bytes 0 0 - maximum total bytes 1971320 22511896 - maximum total K-bytes 1972 22512 - maximum total M-bytes 2 23 - - + maximum total bytes 6788368 22511896 + maximum total K-bytes 6789 22512 + maximum total M-bytes 7 23 + + 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 @@ -924,24 +936,26 @@ 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, W. Ma, - M. Klemm, O. Villa, 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. + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, 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, M. Williamson, R. J. Harrison, + J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, 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: 18.1s wall: 21.9s + Total times cpu: 18.3s wall: 18.4s diff --git a/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw b/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw new file mode 100644 index 0000000000..db5a38aae3 --- /dev/null +++ b/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw @@ -0,0 +1,72 @@ +echo + +title "h2o2" + +memory 128 mb +#memory global 73 mb stack 20 mb heap 5 mb + +start h2o2 + +geometry units bohr nocenter +symmetry c1 +# + O 0.00000000 0.00000000 1.41178038 + O 0.12488360 0.00000000 -1.40614001 + H -1.06625676 -1.50151179 1.65190485 + H -0.91573670 1.50151179 -1.74142163 +end + +basis spherical + * library 6-31G** +end + +scf + direct +end + +charge 0 + +dft + odft + mult 1 + direct + xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 + tolerances tight + grid fine + convergence energy 1e-10 +#XC slater vwn_5 +# XC pbe0 +# XC hfexch +# XC becke88 lyp +end + +property + aoresponse 1 0.077318 + damping 0.1 + convergence 1e-7 + bdtensor + # orbeta + gprime + giao +end + +set cphf:acc 1.0d-10 +set cphf:maxsub 30 + +task dft property + +tddft + rpa + singlet + notriplet + nroots 10 + cdspectrum + thresh 1e-6 + giao + # velocity +end + +# task tddft energy + + diff --git a/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.out b/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.out new file mode 100644 index 0000000000..34addae719 --- /dev/null +++ b/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.out @@ -0,0 +1,1151 @@ + argument 1 = h2o2-response-uhf-damping.nw + + + +============================== echo of input deck ============================== +echo + +title "h2o2" + +memory 128 mb +#memory global 73 mb stack 20 mb heap 5 mb + +start h2o2 + +geometry units bohr nocenter +symmetry c1 +# + O 0.00000000 0.00000000 1.41178038 + O 0.12488360 0.00000000 -1.40614001 + H -1.06625676 -1.50151179 1.65190485 + H -0.91573670 1.50151179 -1.74142163 +end + +basis spherical + * library 6-31G** +end + +scf + direct +end + +charge 0 + +dft + odft + mult 1 + direct + xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 + tolerances tight + grid fine + convergence energy 1e-10 +#XC slater vwn_5 +# XC pbe0 +# XC hfexch +# XC becke88 lyp +end + +property + aoresponse 1 0.077318 + damping 0.1 + convergence 1e-7 + bdtensor + # orbeta + gprime + giao +end + +set cphf:acc 1.0d-10 +set cphf:maxsub 30 + +task dft property + +tddft + rpa + singlet + notriplet + nroots 10 + cdspectrum + thresh 1e-6 + giao + # velocity +end + +# task tddft energy + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = ja10 + program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem + date = Thu Feb 18 12:38:38 2016 + + compiled = Thu_Feb_18_11:26:07_2016 + source = /home/workspace/jochena/nwchem/nwchem-svn + nwchem branch = Development + nwchem revision = 28092 + ga revision = 10636 + input = h2o2-response-uhf-damping.nw + prefix = h2o2. + data base = ./h2o2.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 4194302 doubles = 32.0 Mbytes + stack = 4194299 doubles = 32.0 Mbytes + global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) + total = 16777209 doubles = 128.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /tmp + + + + + NWChem Input Module + ------------------- + + + h2o2 + ---- + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 1.41178038 + 2 O 8.0000 0.12488360 0.00000000 -1.40614001 + 3 H 1.0000 -1.06625676 -1.50151179 1.65190485 + 4 H 1.0000 -0.91573670 1.50151179 -1.74142163 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 35.9572722911 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.9829246600 0.0000000000 -0.0443938200 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.49264 + 2 Stretch 1 3 0.98278 + 3 Stretch 2 4 0.98288 + 4 Bend 1 2 4 98.94762 + 5 Bend 2 1 3 98.89289 + 6 Torsion 3 1 2 4 109.83925 + + + XYZ format geometry + ------------------- + 4 + geometry + O 0.00000000 0.00000000 0.74708206 + O 0.06608556 0.00000000 -0.74409730 + H -0.56423882 -0.79456588 0.87415046 + H -0.48458703 0.79456588 -0.92152071 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 3 H | 1 O | 1.85718 | 1.85718 + 4 H | 2 O | 1.85738 | 1.85738 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/> + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G** on all atoms + + + NWChem Property Module + ---------------------- + + + h2o2 + + + NWChem DFT Module + ----------------- + + + h2o2 + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + 3 P 1.10000000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G** 6 14 3s2p1d + H 6-31G** 3 5 2s1p + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G** 6 14 3s2p1d + H 6-31G** 3 5 2s1p + + + int_init: cando_txs set to always be F + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 38 + number of shells: 18 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + VWN V Correlation Functional 0.190 local + Lee-Yang-Parr Correlation Functional 0.810 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 7.0 590 + H 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 260 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -150.50516954 + + Non-variational initial energy + ------------------------------ + + Total energy = -150.594795 + 1-e energy = -278.464275 + 2-e energy = 91.912208 + HOMO = -0.358499 + LUMO = -0.027517 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = /tmp/h2o2.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 29 Max. recs in file = 19728 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 3.84 3837302 + Stack Space remaining (MW): 4.19 4193828 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -151.4613551505 -1.87D+02 4.13D-03 6.59D-02 0.5 + 4.13D-03 6.59D-02 + d= 0,ls=0.0,diis 2 -151.4857252344 -2.44D-02 6.89D-04 3.63D-03 0.9 + 6.89D-04 3.63D-03 + d= 0,ls=0.0,diis 3 -151.4868935792 -1.17D-03 2.44D-04 3.71D-04 1.3 + 2.44D-04 3.71D-04 + d= 0,ls=0.0,diis 4 -151.4870258536 -1.32D-04 5.66D-05 1.79D-05 1.6 + 5.66D-05 1.79D-05 + d= 0,ls=0.0,diis 5 -151.4870322495 -6.40D-06 1.82D-05 7.04D-07 2.0 + 1.82D-05 7.04D-07 + d= 0,ls=0.0,diis 6 -151.4870326426 -3.93D-07 3.85D-06 2.49D-08 2.4 + 3.85D-06 2.49D-08 + d= 0,ls=0.0,diis 7 -151.4870326595 -1.69D-08 1.60D-06 5.26D-09 2.7 + 1.60D-06 5.26D-09 + d= 0,ls=0.0,diis 8 -151.4870326618 -2.34D-09 1.05D-06 2.65D-09 3.1 + 1.05D-06 2.65D-09 + d= 0,ls=0.0,diis 9 -151.4870326633 -1.47D-09 3.41D-07 3.92D-11 3.5 + 3.41D-07 3.92D-11 + d= 0,ls=0.0,diis 10 -151.4870326633 -7.64D-11 1.40D-07 2.32D-12 3.8 + 1.40D-07 2.32D-12 + + + Total DFT energy = -151.487032663349 + One electron energy = -279.844786102762 + Coulomb energy = 110.184914202019 + Exchange-Corr. energy = -17.784433053704 + Nuclear repulsion energy = 35.957272291098 + + Numeric. integr. density = 17.999999692671 + + Total iterative time = 3.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.927392D+01 + MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.944656 1 O s 15 0.312573 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.927391D+01 + MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.944709 2 O s 1 -0.312734 1 O s + + Vector 3 Occ=1.000000D+00 E=-1.174843D+00 + MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.333505 1 O s 16 0.333443 2 O s + 6 0.291298 1 O s 20 0.291259 2 O s + 1 -0.150357 1 O s 15 -0.150331 2 O s + + Vector 4 Occ=1.000000D+00 E=-9.708991D-01 + MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.352191 1 O s 20 -0.352283 2 O s + 2 0.350209 1 O s 16 -0.350288 2 O s + 1 -0.152126 1 O s 15 0.152162 2 O s + + Vector 5 Occ=1.000000D+00 E=-5.807833D-01 + MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.300479 2 O pz 5 0.279689 1 O pz + 3 -0.246416 1 O px 17 -0.220682 2 O px + 29 0.178800 3 H s 34 0.178852 4 H s + 4 -0.173294 1 O py 18 0.173246 2 O py + 23 -0.159744 2 O pz + + Vector 6 Occ=1.000000D+00 E=-5.485597D-01 + MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.364266 1 O py 18 0.364146 2 O py + 6 0.223091 1 O s 20 -0.222750 2 O s + 8 0.212297 1 O py 22 0.212255 2 O py + 29 -0.153100 3 H s 34 0.152974 4 H s + + Vector 7 Occ=1.000000D+00 E=-4.764127D-01 + MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.333864 1 O pz 17 0.308309 2 O px + 19 -0.307807 2 O pz 3 0.279828 1 O px + 9 0.209483 1 O pz 21 0.210326 2 O px + 7 0.192527 1 O px 23 -0.191687 2 O pz + 6 0.172839 1 O s 20 0.172995 2 O s + + Vector 8 Occ=1.000000D+00 E=-3.797477D-01 + MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.403498 1 O py 18 -0.403600 2 O py + 8 0.277287 1 O py 22 -0.277354 2 O py + 3 -0.203864 1 O px 17 -0.192475 2 O px + 7 -0.157555 1 O px 21 -0.150161 2 O px + + Vector 9 Occ=1.000000D+00 E=-3.480711D-01 + MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.457777 1 O px 17 -0.459090 2 O px + 21 -0.326591 2 O px 7 0.324913 1 O px + 4 -0.152258 1 O py 18 -0.152210 2 O py + + Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.520398 1 O s 20 0.521142 2 O s + 9 0.501495 1 O pz 23 0.494936 2 O pz + 5 0.474314 1 O pz 19 0.470503 2 O pz + 30 0.380727 3 H s 35 -0.381868 4 H s + 2 -0.166997 1 O s 16 0.167142 2 O s + + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 + MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.019265 3 H s 35 1.018966 4 H s + 6 -0.625928 1 O s 20 -0.625322 2 O s + 8 0.314808 1 O py 22 -0.314609 2 O py + 7 0.229553 1 O px 21 0.223200 2 O px + 4 0.173994 1 O py 18 -0.173921 2 O py + + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 + MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.046909 3 H s 35 -1.046458 4 H s + 6 -0.377206 1 O s 20 0.376806 2 O s + 8 0.333071 1 O py 22 0.332991 2 O py + 23 -0.324124 2 O pz 9 -0.303710 1 O pz + 19 -0.247205 2 O pz 7 0.241240 1 O px + + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 + MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.695462 4 H s 30 0.690256 3 H s + 34 -0.631243 4 H s 29 -0.626174 3 H s + 4 -0.391194 1 O py 18 0.391878 2 O py + 8 0.285652 1 O py 22 -0.285771 2 O py + 20 -0.256744 2 O s 6 -0.252402 1 O s + + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 + MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.670433 3 H s 35 0.665196 4 H s + 6 0.623183 1 O s 20 -0.621297 2 O s + 29 0.623005 3 H s 34 -0.618393 4 H s + 9 -0.593071 1 O pz 23 -0.576095 2 O pz + 5 0.286721 1 O pz 17 -0.267587 2 O px + + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 + MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816546 2 O pz 9 0.802908 1 O pz + 8 0.441065 1 O py 22 0.440963 2 O py + 4 -0.421092 1 O py 18 -0.421169 2 O py + 19 -0.384640 2 O pz 5 -0.368513 1 O pz + 29 0.265918 3 H s 34 -0.265330 4 H s + + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 + MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.647065 2 O px 21 -0.649593 2 O px + 7 -0.642049 1 O px 3 0.637710 1 O px + 2 0.153915 1 O s 16 0.153009 2 O s + + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 + MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.668479 1 O py 22 -0.669921 2 O py + 23 0.551880 2 O pz 9 -0.527432 1 O pz + 19 -0.468585 2 O pz 5 0.458096 1 O pz + 18 0.313220 2 O py 4 -0.311622 1 O py + 7 0.254111 1 O px 6 -0.244429 1 O s + + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 + MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.825644 1 O pz 23 0.776606 2 O pz + 30 -0.634296 3 H s 35 0.633306 4 H s + 21 -0.550626 2 O px 7 0.478365 1 O px + 8 -0.416017 1 O py 22 -0.412287 2 O py + 17 0.375867 2 O px 4 0.355335 1 O py + + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 + MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.899188 1 O px 21 -0.834469 2 O px + 23 -0.776947 2 O pz 9 -0.693167 1 O pz + 8 0.653554 1 O py 22 0.646987 2 O py + 35 -0.627857 4 H s 30 0.622934 3 H s + 3 -0.439539 1 O px 17 0.418257 2 O px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.927392D+01 + MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.944656 1 O s 15 0.312573 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.927391D+01 + MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.944709 2 O s 1 -0.312734 1 O s + + Vector 3 Occ=1.000000D+00 E=-1.174843D+00 + MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.333505 1 O s 16 0.333443 2 O s + 6 0.291298 1 O s 20 0.291259 2 O s + 1 -0.150357 1 O s 15 -0.150331 2 O s + + Vector 4 Occ=1.000000D+00 E=-9.708991D-01 + MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.352191 1 O s 20 -0.352283 2 O s + 2 0.350209 1 O s 16 -0.350288 2 O s + 1 -0.152126 1 O s 15 0.152162 2 O s + + Vector 5 Occ=1.000000D+00 E=-5.807833D-01 + MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.300479 2 O pz 5 0.279689 1 O pz + 3 -0.246416 1 O px 17 -0.220682 2 O px + 29 0.178800 3 H s 34 0.178852 4 H s + 4 -0.173294 1 O py 18 0.173246 2 O py + 23 -0.159744 2 O pz + + Vector 6 Occ=1.000000D+00 E=-5.485597D-01 + MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.364266 1 O py 18 0.364146 2 O py + 6 0.223091 1 O s 20 -0.222750 2 O s + 8 0.212297 1 O py 22 0.212255 2 O py + 29 -0.153100 3 H s 34 0.152974 4 H s + + Vector 7 Occ=1.000000D+00 E=-4.764127D-01 + MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.333864 1 O pz 17 0.308309 2 O px + 19 -0.307807 2 O pz 3 0.279828 1 O px + 9 0.209483 1 O pz 21 0.210326 2 O px + 7 0.192527 1 O px 23 -0.191687 2 O pz + 6 0.172839 1 O s 20 0.172995 2 O s + + Vector 8 Occ=1.000000D+00 E=-3.797477D-01 + MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.403498 1 O py 18 -0.403600 2 O py + 8 0.277287 1 O py 22 -0.277354 2 O py + 3 -0.203864 1 O px 17 -0.192475 2 O px + 7 -0.157555 1 O px 21 -0.150161 2 O px + + Vector 9 Occ=1.000000D+00 E=-3.480711D-01 + MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.457777 1 O px 17 -0.459090 2 O px + 21 -0.326591 2 O px 7 0.324913 1 O px + 4 -0.152258 1 O py 18 -0.152210 2 O py + + Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.520398 1 O s 20 0.521142 2 O s + 9 0.501495 1 O pz 23 0.494936 2 O pz + 5 0.474314 1 O pz 19 0.470503 2 O pz + 30 0.380727 3 H s 35 -0.381868 4 H s + 2 -0.166997 1 O s 16 0.167142 2 O s + + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 + MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.019265 3 H s 35 1.018966 4 H s + 6 -0.625928 1 O s 20 -0.625322 2 O s + 8 0.314808 1 O py 22 -0.314609 2 O py + 7 0.229553 1 O px 21 0.223200 2 O px + 4 0.173994 1 O py 18 -0.173921 2 O py + + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 + MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.046909 3 H s 35 -1.046458 4 H s + 6 -0.377206 1 O s 20 0.376806 2 O s + 8 0.333071 1 O py 22 0.332991 2 O py + 23 -0.324124 2 O pz 9 -0.303710 1 O pz + 19 -0.247205 2 O pz 7 0.241240 1 O px + + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 + MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.695462 4 H s 30 0.690256 3 H s + 34 -0.631243 4 H s 29 -0.626174 3 H s + 4 -0.391194 1 O py 18 0.391878 2 O py + 8 0.285652 1 O py 22 -0.285771 2 O py + 20 -0.256744 2 O s 6 -0.252402 1 O s + + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 + MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.670433 3 H s 35 0.665196 4 H s + 6 0.623183 1 O s 20 -0.621297 2 O s + 29 0.623005 3 H s 34 -0.618393 4 H s + 9 -0.593071 1 O pz 23 -0.576095 2 O pz + 5 0.286721 1 O pz 17 -0.267587 2 O px + + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 + MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816546 2 O pz 9 0.802908 1 O pz + 8 0.441065 1 O py 22 0.440963 2 O py + 4 -0.421092 1 O py 18 -0.421169 2 O py + 19 -0.384640 2 O pz 5 -0.368513 1 O pz + 29 0.265918 3 H s 34 -0.265330 4 H s + + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 + MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.647065 2 O px 21 -0.649593 2 O px + 7 -0.642049 1 O px 3 0.637710 1 O px + 2 0.153915 1 O s 16 0.153009 2 O s + + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 + MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.668479 1 O py 22 -0.669921 2 O py + 23 0.551880 2 O pz 9 -0.527432 1 O pz + 19 -0.468585 2 O pz 5 0.458096 1 O pz + 18 0.313220 2 O py 4 -0.311622 1 O py + 7 0.254111 1 O px 6 -0.244429 1 O s + + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 + MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.825644 1 O pz 23 0.776606 2 O pz + 30 -0.634296 3 H s 35 0.633306 4 H s + 21 -0.550626 2 O px 7 0.478365 1 O px + 8 -0.416017 1 O py 22 -0.412287 2 O py + 17 0.375867 2 O px 4 0.355335 1 O py + + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 + MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.899188 1 O px 21 -0.834469 2 O px + 23 -0.776947 2 O pz 9 -0.693167 1 O pz + 8 0.653554 1 O py 22 0.646987 2 O py + 35 -0.627857 4 H s 30 0.622934 3 H s + 3 -0.439539 1 O px 17 0.418257 2 O px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 + beta 31 32 33 34 35 36 37 38 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + + center of mass + -------------- + x = -0.00000002 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.856228234860 -0.227776154541 2.976742618496 + -0.227776154541 71.552259934038 5.134989028825 + 2.976742618496 5.134989028825 6.784749349832 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 + 1 0 1 0 0.000019 0.000010 0.000010 0.000000 + 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 + + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 + 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 + 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 + 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 + 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 + 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + + For extension of response module to open shell + calculations please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + The update to the methodology is described in + J. Phys. Chem. A 118 (2014) 517-525 + + + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.7731800E-01 + Perturbing field: electric + Using GIAO formalism for OptRot + Adding quadrupole terms to OptRot + to create an origin in dependent tensor. + Using El. Dipole Length Gauge + + Applying DAMPING constant of 0.100000 a.u. + + Setting up CPKS + with frequency omega = 0.07731800 a.u. + and a damping of 0.10000000 a.u. + + int_init: cando_txs set to always be F + + NWChem Dynamic CPHF Module + -------------------------- + + + int_init: cando_txs set to always be F + scftype = UHF + nalpha = 9 + nbeta = 9 + variables = 2088 + num. vecs = 3 + tolerance = 1.0D-07 + max. iter = 50 + + SCF residual: 5.427700426427768E-007 + + +Iterative solution of linear equations + No. of variables 1044 + No. of equations 3 + Maximum subspace 30 + Convergence 1.0D-07 + Start time 4.3 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open./h2o2.aoresp_fiao_f1 + 1 3 2.93D+00 7.4 + 2 6 1.55D+00 10.6 + 3 9 1.48D-01 13.8 + 4 12 4.16D-02 17.0 + 5 15 1.19D-02 20.2 + 6 18 2.74D-03 23.4 + 7 21 8.87D-04 26.6 + 8 24 3.05D-04 29.8 + 9 27 1.06D-04 33.0 + 10 27 2.53D-05 36.1 + 11 27 8.97D-06 39.3 + 12 27 2.07D-06 42.5 + 13 27 4.80D-07 45.8 + 14 27 1.19D-07 51.3 + 15 27 7.90D-08 57.1 + int_init: cando_txs set to always be F + + Calculating some arrays needed for GIAO optical rotation + + int_init: cando_txs set to always be F + dip-quad polarizability Re: + + 1 2 3 4 5 6 + 1 -2.7102 -0.3468 0.0573 -4.9451 5.5541 -1.4976 + 2 -0.5166 -5.1926 5.8186 0.0012 -0.2357 0.5253 + 3 0.1042 2.2570 -2.5404 -0.2234 0.3527 -0.2960 + traceless dip-quad polarizability: + + 1 2 3 + 1 0.5111 -0.5202 0.0860 + 2 -0.5202 -2.8412 8.3311 + 3 0.0860 8.3311 2.3300 + + 1 2 3 + 1 -0.7798 -7.7889 8.7279 + 2 -7.7889 -0.0031 -0.3535 + 3 8.7279 -0.3535 0.7829 + + 1 2 3 + 1 0.3639 3.3855 -3.8106 + 2 3.3855 -0.1274 0.5291 + 3 -3.8106 0.5291 -0.2364 + + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 6.5996 0.1002 -0.3471 + 2 0.1002 9.0475 -2.2666 + 3 -0.3471 -2.2666 14.4543 + + Imaginary part: + + 1 2 3 + 1 0.1931 0.0077 -0.0256 + 2 0.0077 0.3350 -0.1764 + 3 -0.0256 -0.1764 0.7716 + + ------------------------------------------ + average: 10.03379 + I 0.43325 + + + DFT Linear Response polarizability / au + Frequency = 0.0773180 / au + Wavelength = 589.2981324 / nm + X Y Z + ----------------------------------------------- + X 6.5996241 0.1002110 -0.3471380 + Y 0.1002109 9.0474909 -2.2665946 + Z -0.3471380 -2.2665946 14.4542601 + ----------------------------------------------- + Eigenvalues = 6.5843120 8.2233888 15.2936743 + Isotropic = 10.0337917 + Anisotropic = 6.5454437 + ----------------------------------------------- + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor G' + (Buckingham-Dunn version including dipole-quadrupole terms) + + 1 2 3 + 1 0.0487 -0.0047 0.0013 + 2 -0.0047 -0.0892 0.1064 + 3 0.0013 0.1064 0.0213 + + Imaginary part: + + 1 2 3 + 1 0.1780 -0.0102 0.0072 + 2 -0.0023 -0.2168 0.0069 + 3 0.0055 0.1966 0.0152 + + ------------------------------------------ + average: -0.00642 + I -0.00786 + + OR Beta: 0.08303 + I 0.10170 + + Principal components and PAS (Real part) + -0.15399 + 0.08602 + 0.04871 + ------------------------ + average: -0.00642 + + 1 2 3 + 1 0.0231 -0.0370 0.9990 + 2 0.8545 0.5194 -0.0005 + 3 -0.5189 0.8537 0.0437 + + Chiral response tensor (Real part): + + 1 2 3 + 1 -0.0340 0.0024 -0.0006 + 2 0.0024 0.0350 -0.0532 + 3 -0.0006 -0.0532 -0.0203 + + Principal components and PAS (Real part) + 0.06737 + -0.05264 + -0.03399 + ------------------------ + average: -0.00642 + + 1 2 3 + 1 0.0231 -0.0370 0.9990 + 2 0.8545 0.5194 -0.0005 + 3 -0.5189 0.8537 0.0437 + Exiting AOResponse driver routine + + Task times cpu: 61.7s wall: 62.0s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double precision density matrix(38,38), handle: -976 + array 1 => double precision tmp(38,38), handle: -973 + array 2 => double precision tmp(38,38), handle: -972 + array 3 => double precision tmp(38,38), handle: -971 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 6915 6911 1.75e+06 1.98e+06 4.47e+05 7583 0 1995 +number of processes/call 1.05e+00 1.04e+00 1.14e+00 0.00e+00 0.00e+00 +bytes total: 1.02e+09 1.17e+08 5.44e+08 1.52e+02 0.00e+00 1.60e+04 +bytes remote: 3.85e+07 2.14e+07 9.69e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3224168 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 21 51 + current total bytes 0 0 + maximum total bytes 2855968 22512440 + maximum total K-bytes 2856 22513 + maximum total M-bytes 3 23 + + + 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 + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + 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, + S. A. Fischer, 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, M. Williamson, R. J. Harrison, + J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, 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: 61.7s wall: 62.0s diff --git a/QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw b/QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw new file mode 100644 index 0000000000..d0e451ce8e --- /dev/null +++ b/QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw @@ -0,0 +1,72 @@ +echo + +title "h2o2" + +memory 128 mb +#memory global 73 mb stack 20 mb heap 5 mb + +start h2o2 + +geometry units bohr nocenter +symmetry c1 +# + O 0.00000000 0.00000000 1.41178038 + O 0.12488360 0.00000000 -1.40614001 + H -1.06625676 -1.50151179 1.65190485 + H -0.91573670 1.50151179 -1.74142163 +end + +basis spherical + * library 6-31G** +end + +scf + direct +end + +charge 0 + +dft + odft + mult 1 + direct + xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 + tolerances tight + grid fine + convergence energy 1e-10 +#XC slater vwn_5 +# XC pbe0 +# XC hfexch +# XC becke88 lyp +end + +property + aoresponse 1 0.077318 + #damping 0.0037 + convergence 1e-7 + bdtensor + # orbeta + gprime + giao +end + +set cphf:acc 1.0d-10 +set cphf:maxsub 30 + +task dft property + +tddft + rpa + singlet + notriplet + nroots 10 + cdspectrum + thresh 1e-6 + giao + # velocity +end + +# task tddft energy + + diff --git a/QA/tests/h2o2-response-uhf/h2o2-response-uhf.out b/QA/tests/h2o2-response-uhf/h2o2-response-uhf.out new file mode 100644 index 0000000000..c7d6d45dc4 --- /dev/null +++ b/QA/tests/h2o2-response-uhf/h2o2-response-uhf.out @@ -0,0 +1,1133 @@ + argument 1 = h2o2-response-uhf.nw + + + +============================== echo of input deck ============================== +echo + +title "h2o2" + +memory 128 mb +#memory global 73 mb stack 20 mb heap 5 mb + +start h2o2 + +geometry units bohr nocenter +symmetry c1 +# + O 0.00000000 0.00000000 1.41178038 + O 0.12488360 0.00000000 -1.40614001 + H -1.06625676 -1.50151179 1.65190485 + H -0.91573670 1.50151179 -1.74142163 +end + +basis spherical + * library 6-31G** +end + +scf + direct +end + +charge 0 + +dft + odft + mult 1 + direct + xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 + tolerances tight + grid fine + convergence energy 1e-10 +#XC slater vwn_5 +# XC pbe0 +# XC hfexch +# XC becke88 lyp +end + +property + aoresponse 1 0.077318 + #damping 0.0037 + convergence 1e-8 + bdtensor + # orbeta + gprime + giao +end + +set cphf:acc 1.0d-10 +set cphf:maxsub 30 + +task dft property + +tddft + rpa + singlet + notriplet + nroots 10 + cdspectrum + thresh 1e-6 + giao + # velocity +end + +# task tddft energy + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = ja10 + program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem + date = Thu Feb 18 11:26:15 2016 + + compiled = Thu_Feb_18_11:26:07_2016 + source = /home/workspace/jochena/nwchem/nwchem-svn + nwchem branch = Development + nwchem revision = 28092 + ga revision = 10636 + input = h2o2-response-uhf.nw + prefix = h2o2. + data base = ./h2o2.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 4194302 doubles = 32.0 Mbytes + stack = 4194299 doubles = 32.0 Mbytes + global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) + total = 16777209 doubles = 128.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /tmp + + + + + NWChem Input Module + ------------------- + + + h2o2 + ---- + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 1.41178038 + 2 O 8.0000 0.12488360 0.00000000 -1.40614001 + 3 H 1.0000 -1.06625676 -1.50151179 1.65190485 + 4 H 1.0000 -0.91573670 1.50151179 -1.74142163 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 35.9572722911 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.9829246600 0.0000000000 -0.0443938200 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.49264 + 2 Stretch 1 3 0.98278 + 3 Stretch 2 4 0.98288 + 4 Bend 1 2 4 98.94762 + 5 Bend 2 1 3 98.89289 + 6 Torsion 3 1 2 4 109.83925 + + + XYZ format geometry + ------------------- + 4 + geometry + O 0.00000000 0.00000000 0.74708206 + O 0.06608556 0.00000000 -0.74409730 + H -0.56423882 -0.79456588 0.87415046 + H -0.48458703 0.79456588 -0.92152071 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 3 H | 1 O | 1.85718 | 1.85718 + 4 H | 2 O | 1.85738 | 1.85738 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/> + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G** on all atoms + + + NWChem Property Module + ---------------------- + + + h2o2 + + + NWChem DFT Module + ----------------- + + + h2o2 + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + 3 P 1.10000000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G** 6 14 3s2p1d + H 6-31G** 3 5 2s1p + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G** 6 14 3s2p1d + H 6-31G** 3 5 2s1p + + + int_init: cando_txs set to always be F + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 38 + number of shells: 18 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + VWN V Correlation Functional 0.190 local + Lee-Yang-Parr Correlation Functional 0.810 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 7.0 590 + H 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 260 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -150.50516954 + + Non-variational initial energy + ------------------------------ + + Total energy = -150.594795 + 1-e energy = -278.464275 + 2-e energy = 91.912208 + HOMO = -0.358499 + LUMO = -0.027517 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = /tmp/h2o2.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 29 Max. recs in file = 19738 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 3.84 3837302 + Stack Space remaining (MW): 4.19 4193828 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -151.4613551505 -1.87D+02 4.13D-03 6.59D-02 0.5 + 4.13D-03 6.59D-02 + d= 0,ls=0.0,diis 2 -151.4857252344 -2.44D-02 6.89D-04 3.63D-03 0.9 + 6.89D-04 3.63D-03 + d= 0,ls=0.0,diis 3 -151.4868935792 -1.17D-03 2.44D-04 3.71D-04 1.3 + 2.44D-04 3.71D-04 + d= 0,ls=0.0,diis 4 -151.4870258536 -1.32D-04 5.66D-05 1.79D-05 1.7 + 5.66D-05 1.79D-05 + d= 0,ls=0.0,diis 5 -151.4870322495 -6.40D-06 1.82D-05 7.04D-07 2.0 + 1.82D-05 7.04D-07 + d= 0,ls=0.0,diis 6 -151.4870326426 -3.93D-07 3.85D-06 2.49D-08 2.4 + 3.85D-06 2.49D-08 + d= 0,ls=0.0,diis 7 -151.4870326595 -1.69D-08 1.60D-06 5.26D-09 2.8 + 1.60D-06 5.26D-09 + d= 0,ls=0.0,diis 8 -151.4870326618 -2.34D-09 1.05D-06 2.65D-09 3.2 + 1.05D-06 2.65D-09 + d= 0,ls=0.0,diis 9 -151.4870326633 -1.47D-09 3.41D-07 3.92D-11 3.6 + 3.41D-07 3.92D-11 + d= 0,ls=0.0,diis 10 -151.4870326633 -7.70D-11 1.40D-07 2.32D-12 3.9 + 1.40D-07 2.32D-12 + + + Total DFT energy = -151.487032663349 + One electron energy = -279.844786102763 + Coulomb energy = 110.184914202020 + Exchange-Corr. energy = -17.784433053704 + Nuclear repulsion energy = 35.957272291098 + + Numeric. integr. density = 17.999999692671 + + Total iterative time = 3.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.927392D+01 + MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.944656 1 O s 15 0.312573 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.927391D+01 + MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.944709 2 O s 1 -0.312734 1 O s + + Vector 3 Occ=1.000000D+00 E=-1.174843D+00 + MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.333505 1 O s 16 0.333443 2 O s + 6 0.291298 1 O s 20 0.291259 2 O s + 1 -0.150357 1 O s 15 -0.150331 2 O s + + Vector 4 Occ=1.000000D+00 E=-9.708991D-01 + MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.352191 1 O s 20 -0.352283 2 O s + 2 0.350209 1 O s 16 -0.350288 2 O s + 1 -0.152126 1 O s 15 0.152162 2 O s + + Vector 5 Occ=1.000000D+00 E=-5.807833D-01 + MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.300479 2 O pz 5 0.279689 1 O pz + 3 -0.246416 1 O px 17 -0.220682 2 O px + 29 0.178800 3 H s 34 0.178852 4 H s + 4 -0.173294 1 O py 18 0.173246 2 O py + 23 -0.159744 2 O pz + + Vector 6 Occ=1.000000D+00 E=-5.485597D-01 + MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.364266 1 O py 18 0.364146 2 O py + 6 0.223091 1 O s 20 -0.222750 2 O s + 8 0.212297 1 O py 22 0.212255 2 O py + 29 -0.153100 3 H s 34 0.152974 4 H s + + Vector 7 Occ=1.000000D+00 E=-4.764127D-01 + MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.333864 1 O pz 17 0.308309 2 O px + 19 -0.307807 2 O pz 3 0.279828 1 O px + 9 0.209483 1 O pz 21 0.210326 2 O px + 7 0.192527 1 O px 23 -0.191687 2 O pz + 6 0.172839 1 O s 20 0.172995 2 O s + + Vector 8 Occ=1.000000D+00 E=-3.797477D-01 + MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.403498 1 O py 18 -0.403600 2 O py + 8 0.277287 1 O py 22 -0.277354 2 O py + 3 -0.203864 1 O px 17 -0.192475 2 O px + 7 -0.157555 1 O px 21 -0.150161 2 O px + + Vector 9 Occ=1.000000D+00 E=-3.480711D-01 + MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.457777 1 O px 17 -0.459090 2 O px + 21 -0.326591 2 O px 7 0.324913 1 O px + 4 -0.152258 1 O py 18 -0.152210 2 O py + + Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.520398 1 O s 20 0.521142 2 O s + 9 0.501495 1 O pz 23 0.494936 2 O pz + 5 0.474314 1 O pz 19 0.470503 2 O pz + 30 0.380727 3 H s 35 -0.381868 4 H s + 2 -0.166997 1 O s 16 0.167142 2 O s + + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 + MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.019265 3 H s 35 1.018966 4 H s + 6 -0.625928 1 O s 20 -0.625322 2 O s + 8 0.314808 1 O py 22 -0.314609 2 O py + 7 0.229553 1 O px 21 0.223200 2 O px + 4 0.173994 1 O py 18 -0.173921 2 O py + + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 + MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.046909 3 H s 35 -1.046458 4 H s + 6 -0.377206 1 O s 20 0.376806 2 O s + 8 0.333071 1 O py 22 0.332991 2 O py + 23 -0.324124 2 O pz 9 -0.303710 1 O pz + 19 -0.247205 2 O pz 7 0.241240 1 O px + + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 + MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.695462 4 H s 30 0.690256 3 H s + 34 -0.631243 4 H s 29 -0.626174 3 H s + 4 -0.391194 1 O py 18 0.391878 2 O py + 8 0.285652 1 O py 22 -0.285771 2 O py + 20 -0.256744 2 O s 6 -0.252402 1 O s + + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 + MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.670433 3 H s 35 0.665196 4 H s + 6 0.623183 1 O s 20 -0.621297 2 O s + 29 0.623005 3 H s 34 -0.618393 4 H s + 9 -0.593071 1 O pz 23 -0.576095 2 O pz + 5 0.286721 1 O pz 17 -0.267587 2 O px + + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 + MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816546 2 O pz 9 0.802908 1 O pz + 8 0.441065 1 O py 22 0.440963 2 O py + 4 -0.421092 1 O py 18 -0.421169 2 O py + 19 -0.384640 2 O pz 5 -0.368513 1 O pz + 29 0.265918 3 H s 34 -0.265330 4 H s + + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 + MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.647065 2 O px 21 -0.649593 2 O px + 7 -0.642049 1 O px 3 0.637710 1 O px + 2 0.153915 1 O s 16 0.153009 2 O s + + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 + MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.668479 1 O py 22 -0.669921 2 O py + 23 0.551880 2 O pz 9 -0.527432 1 O pz + 19 -0.468585 2 O pz 5 0.458096 1 O pz + 18 0.313220 2 O py 4 -0.311622 1 O py + 7 0.254111 1 O px 6 -0.244429 1 O s + + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 + MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.825644 1 O pz 23 0.776606 2 O pz + 30 -0.634296 3 H s 35 0.633306 4 H s + 21 -0.550626 2 O px 7 0.478365 1 O px + 8 -0.416017 1 O py 22 -0.412287 2 O py + 17 0.375867 2 O px 4 0.355335 1 O py + + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 + MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.899188 1 O px 21 -0.834469 2 O px + 23 -0.776947 2 O pz 9 -0.693167 1 O pz + 8 0.653554 1 O py 22 0.646987 2 O py + 35 -0.627857 4 H s 30 0.622934 3 H s + 3 -0.439539 1 O px 17 0.418257 2 O px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.927392D+01 + MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.944656 1 O s 15 0.312573 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.927391D+01 + MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.944709 2 O s 1 -0.312734 1 O s + + Vector 3 Occ=1.000000D+00 E=-1.174843D+00 + MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.333505 1 O s 16 0.333443 2 O s + 6 0.291298 1 O s 20 0.291259 2 O s + 1 -0.150357 1 O s 15 -0.150331 2 O s + + Vector 4 Occ=1.000000D+00 E=-9.708991D-01 + MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.352191 1 O s 20 -0.352283 2 O s + 2 0.350209 1 O s 16 -0.350288 2 O s + 1 -0.152126 1 O s 15 0.152162 2 O s + + Vector 5 Occ=1.000000D+00 E=-5.807833D-01 + MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.300479 2 O pz 5 0.279689 1 O pz + 3 -0.246416 1 O px 17 -0.220682 2 O px + 29 0.178800 3 H s 34 0.178852 4 H s + 4 -0.173294 1 O py 18 0.173246 2 O py + 23 -0.159744 2 O pz + + Vector 6 Occ=1.000000D+00 E=-5.485597D-01 + MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.364266 1 O py 18 0.364146 2 O py + 6 0.223091 1 O s 20 -0.222750 2 O s + 8 0.212297 1 O py 22 0.212255 2 O py + 29 -0.153100 3 H s 34 0.152974 4 H s + + Vector 7 Occ=1.000000D+00 E=-4.764127D-01 + MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.333864 1 O pz 17 0.308309 2 O px + 19 -0.307807 2 O pz 3 0.279828 1 O px + 9 0.209483 1 O pz 21 0.210326 2 O px + 7 0.192527 1 O px 23 -0.191687 2 O pz + 6 0.172839 1 O s 20 0.172995 2 O s + + Vector 8 Occ=1.000000D+00 E=-3.797477D-01 + MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.403498 1 O py 18 -0.403600 2 O py + 8 0.277287 1 O py 22 -0.277354 2 O py + 3 -0.203864 1 O px 17 -0.192475 2 O px + 7 -0.157555 1 O px 21 -0.150161 2 O px + + Vector 9 Occ=1.000000D+00 E=-3.480711D-01 + MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.457777 1 O px 17 -0.459090 2 O px + 21 -0.326591 2 O px 7 0.324913 1 O px + 4 -0.152258 1 O py 18 -0.152210 2 O py + + Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.520398 1 O s 20 0.521142 2 O s + 9 0.501495 1 O pz 23 0.494936 2 O pz + 5 0.474314 1 O pz 19 0.470503 2 O pz + 30 0.380727 3 H s 35 -0.381868 4 H s + 2 -0.166997 1 O s 16 0.167142 2 O s + + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 + MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.019265 3 H s 35 1.018966 4 H s + 6 -0.625928 1 O s 20 -0.625322 2 O s + 8 0.314808 1 O py 22 -0.314609 2 O py + 7 0.229553 1 O px 21 0.223200 2 O px + 4 0.173994 1 O py 18 -0.173921 2 O py + + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 + MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.046909 3 H s 35 -1.046458 4 H s + 6 -0.377206 1 O s 20 0.376806 2 O s + 8 0.333071 1 O py 22 0.332991 2 O py + 23 -0.324124 2 O pz 9 -0.303710 1 O pz + 19 -0.247205 2 O pz 7 0.241240 1 O px + + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 + MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.695462 4 H s 30 0.690256 3 H s + 34 -0.631243 4 H s 29 -0.626174 3 H s + 4 -0.391194 1 O py 18 0.391878 2 O py + 8 0.285652 1 O py 22 -0.285771 2 O py + 20 -0.256744 2 O s 6 -0.252402 1 O s + + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 + MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.670433 3 H s 35 0.665196 4 H s + 6 0.623183 1 O s 20 -0.621297 2 O s + 29 0.623005 3 H s 34 -0.618393 4 H s + 9 -0.593071 1 O pz 23 -0.576095 2 O pz + 5 0.286721 1 O pz 17 -0.267587 2 O px + + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 + MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816546 2 O pz 9 0.802908 1 O pz + 8 0.441065 1 O py 22 0.440963 2 O py + 4 -0.421092 1 O py 18 -0.421169 2 O py + 19 -0.384640 2 O pz 5 -0.368513 1 O pz + 29 0.265918 3 H s 34 -0.265330 4 H s + + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 + MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.647065 2 O px 21 -0.649593 2 O px + 7 -0.642049 1 O px 3 0.637710 1 O px + 2 0.153915 1 O s 16 0.153009 2 O s + + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 + MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.668479 1 O py 22 -0.669921 2 O py + 23 0.551880 2 O pz 9 -0.527432 1 O pz + 19 -0.468585 2 O pz 5 0.458096 1 O pz + 18 0.313220 2 O py 4 -0.311622 1 O py + 7 0.254111 1 O px 6 -0.244429 1 O s + + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 + MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.825644 1 O pz 23 0.776606 2 O pz + 30 -0.634296 3 H s 35 0.633306 4 H s + 21 -0.550626 2 O px 7 0.478365 1 O px + 8 -0.416017 1 O py 22 -0.412287 2 O py + 17 0.375867 2 O px 4 0.355335 1 O py + + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 + MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.899188 1 O px 21 -0.834469 2 O px + 23 -0.776947 2 O pz 9 -0.693167 1 O pz + 8 0.653554 1 O py 22 0.646987 2 O py + 35 -0.627857 4 H s 30 0.622934 3 H s + 3 -0.439539 1 O px 17 0.418257 2 O px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 + beta 31 32 33 34 35 36 37 38 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + + center of mass + -------------- + x = -0.00000002 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.856228234860 -0.227776154541 2.976742618496 + -0.227776154541 71.552259934038 5.134989028825 + 2.976742618496 5.134989028825 6.784749349832 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 + 1 0 1 0 0.000019 0.000010 0.000010 0.000000 + 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 + + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 + 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 + 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 + 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 + 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 + 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + + For extension of response module to open shell + calculations please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + The update to the methodology is described in + J. Phys. Chem. A 118 (2014) 517-525 + + + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.7731800E-01 + Perturbing field: electric + Using GIAO formalism for OptRot + Adding quadrupole terms to OptRot + to create an origin in dependent tensor. + Using El. Dipole Length Gauge + + Setting up CPKS with frequency omega = 0.07731800 a.u. + + int_init: cando_txs set to always be F + + NWChem Dynamic CPHF Module + -------------------------- + + + int_init: cando_txs set to always be F + scftype = UHF + nalpha = 9 + nbeta = 9 + variables = 1044 + num. vecs = 3 + tolerance = 1.0D-08 + max. iter = 50 + + SCF residual: 5.427700426699256E-007 + + +Iterative solution of linear equations + No. of variables 1044 + No. of equations 3 + Maximum subspace 30 + Convergence 1.0D-08 + Start time 4.4 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 3.04D+00 6.2 + 2 6 1.59D+00 7.9 + 3 9 1.37D-01 9.7 + 4 12 3.05D-02 11.4 + 5 15 6.66D-03 13.2 + 6 18 1.80D-03 14.9 + 7 21 7.42D-04 16.7 + 8 24 1.48D-04 18.5 + 9 27 3.16D-05 20.3 + 10 30 5.67D-06 22.0 + 11 30 1.05D-06 23.8 + 12 30 1.66D-07 25.5 + 13 30 4.16D-08 27.2 + 14 30 1.98D-08 29.0 + 15 30 1.23D-08 30.7 + 16 30 9.55D-09 32.5 + int_init: cando_txs set to always be F + + Calculating some arrays needed for GIAO optical rotation + + int_init: cando_txs set to always be F + dip-quad polarizability Re: + + 1 2 3 4 5 6 + 1 -2.8511 -0.3643 0.0614 -5.1573 5.8064 -1.5472 + 2 -0.5415 -5.4183 6.1006 0.0014 -0.2461 0.5507 + 3 0.1145 2.4008 -2.7275 -0.2330 0.3705 -0.3150 + traceless dip-quad polarizability: + + 1 2 3 + 1 0.5012 -0.5465 0.0921 + 2 -0.5465 -2.9581 8.7096 + 3 0.0921 8.7096 2.4570 + + 1 2 3 + 1 -0.8176 -8.1275 9.1510 + 2 -8.1275 -0.0031 -0.3692 + 3 9.1510 -0.3692 0.8207 + + 1 2 3 + 1 0.3885 3.6013 -4.0913 + 2 3.6013 -0.1327 0.5557 + 3 -4.0913 0.5557 -0.2558 + + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 6.7465 0.1060 -0.3670 + 2 0.1060 9.2969 -2.3981 + 3 -0.3670 -2.3981 15.0507 + + ------------------------------------------ + average: 10.36472 + I 0.00000 + + + DFT Linear Response polarizability / au + Frequency = 0.0773180 / au + Wavelength = 589.2981324 / nm + X Y Z + ----------------------------------------------- + X 6.7465484 0.1059633 -0.3670487 + Y 0.1059633 9.2969070 -2.3980504 + Z -0.3670488 -2.3980504 15.0507128 + ----------------------------------------------- + Eigenvalues = 6.7303562 8.4288948 15.9349172 + Isotropic = 10.3647227 + Anisotropic = 6.9269846 + ----------------------------------------------- + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor G' + (Buckingham-Dunn version including dipole-quadrupole terms) + + 1 2 3 + 1 0.0741 -0.0053 0.0021 + 2 -0.0053 -0.1239 0.1194 + 3 0.0021 0.1194 0.0279 + + ------------------------------------------ + average: -0.00730 + I 0.00000 + + OR Beta: 0.09441 + I 0.00000 + + Principal components and PAS (Real part) + -0.18964 + 0.09354 + 0.07420 + ------------------------ + average: -0.00730 + + 1 2 3 + 1 0.0215 -0.0367 0.9991 + 2 0.8764 0.4816 -0.0011 + 3 -0.4812 0.8756 0.0425 + + Chiral response tensor (Real part): + + 1 2 3 + 1 -0.0480 0.0027 -0.0011 + 2 0.0027 0.0510 -0.0597 + 3 -0.0011 -0.0597 -0.0249 + + Principal components and PAS (Real part) + 0.08387 + -0.05772 + -0.04805 + ------------------------ + average: -0.00730 + + 1 2 3 + 1 0.0215 -0.0367 0.9991 + 2 0.8764 0.4816 -0.0011 + 3 -0.4812 0.8756 0.0425 + Exiting AOResponse driver routine + + Task times cpu: 34.4s wall: 34.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double precision density matrix(38,38), handle: -980 + array 1 => double precision tmp(38,38), handle: -977 + array 2 => double precision tmp(38,38), handle: -976 + array 3 => double precision tmp(38,38), handle: -975 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 4148 4144 6.35e+05 5.16e+04 3.28e+05 3887 0 1951 +number of processes/call 1.07e+00 1.87e+00 1.10e+00 0.00e+00 0.00e+00 +bytes total: 5.39e+08 5.08e+07 3.02e+08 1.52e+02 0.00e+00 1.56e+04 +bytes remote: 1.59e+07 8.65e+06 5.18e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1693128 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 21 51 + current total bytes 0 0 + maximum total bytes 2855968 22512440 + maximum total K-bytes 2856 22513 + maximum total M-bytes 3 23 + + + 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 + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + 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, + S. A. Fischer, 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, M. Williamson, R. J. Harrison, + J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, 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: 34.4s wall: 34.5s diff --git a/QA/tests/h2o2-response/h2o2-response.nw b/QA/tests/h2o2-response/h2o2-response.nw index cb3e260556..07e69c25e6 100644 --- a/QA/tests/h2o2-response/h2o2-response.nw +++ b/QA/tests/h2o2-response/h2o2-response.nw @@ -31,6 +31,8 @@ dft xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 cam 0.33 cam_alpha 0.19 cam_beta 0.46 tolerances tight + grid fine + convergence energy 1e-10 #XC slater vwn_5 # XC pbe0 # XC hfexch @@ -39,8 +41,8 @@ end property aoresponse 1 0.077318 - # damping 0.07 - convergence 1e-5 + #damping 0.0037 + convergence 1e-7 bdtensor # orbeta gprime @@ -48,17 +50,30 @@ property end set cphf:acc 1.0d-10 -set cphf:maxsub 60 +set cphf:maxsub 30 task dft property +property + aoresponse 1 0.077318 + damping 0.1 + convergence 1e-7 + bdtensor + # orbeta + gprime + giao +end + +task dft property + + tddft rpa singlet notriplet nroots 10 cdspectrum - thresh 1e-5 + thresh 1e-6 giao # velocity end diff --git a/QA/tests/h2o2-response/h2o2-response.out b/QA/tests/h2o2-response/h2o2-response.out index 029cb89e30..3c250b47bb 100644 --- a/QA/tests/h2o2-response/h2o2-response.out +++ b/QA/tests/h2o2-response/h2o2-response.out @@ -36,6 +36,8 @@ dft xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 cam 0.33 cam_alpha 0.19 cam_beta 0.46 tolerances tight + grid fine + convergence energy 1e-10 #XC slater vwn_5 # XC pbe0 # XC hfexch @@ -44,8 +46,8 @@ end property aoresponse 1 0.077318 - # damping 0.07 - convergence 1e-5 + #damping 0.0037 + convergence 1e-7 bdtensor # orbeta gprime @@ -53,17 +55,30 @@ property end set cphf:acc 1.0d-10 -set cphf:maxsub 60 +set cphf:maxsub 30 task dft property +property + aoresponse 1 0.077318 + damping 0.1 + convergence 1e-7 + bdtensor + # orbeta + gprime + giao +end + +task dft property + + tddft rpa singlet notriplet nroots 10 cdspectrum - thresh 1e-5 + thresh 1e-6 giao # velocity end @@ -113,13 +128,13 @@ task tddft energy hostname = ja10 program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Tue Jan 26 11:45:50 2016 + date = Thu Feb 18 11:45:45 2016 - compiled = Tue_Jan_26_11:45:20_2016 + compiled = Thu_Feb_18_11:26:07_2016 source = /home/workspace/jochena/nwchem/nwchem-svn nwchem branch = Development - nwchem revision = 27992 - ga revision = 10629 + nwchem revision = 28092 + ga revision = 10636 input = h2o2-response.nw prefix = h2o2. data base = ./h2o2.db @@ -132,10 +147,10 @@ task tddft energy Memory information ------------------ - heap = 4194304 doubles = 32.0 Mbytes - stack = 4194301 doubles = 32.0 Mbytes + heap = 4194302 doubles = 32.0 Mbytes + stack = 4194299 doubles = 32.0 Mbytes global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) - total = 16777213 doubles = 128.0 Mbytes + total = 16777209 doubles = 128.0 Mbytes verify = yes hardfail = no @@ -144,7 +159,7 @@ task tddft energy --------------------- 0 permanent = . - 0 scratch = /tmp + 0 scratch = . @@ -318,6 +333,10 @@ task tddft energy int_init: cando_txs set to always be F Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. General Information ------------------- @@ -334,7 +353,7 @@ task tddft energy This is a Direct SCF calculation. AO basis - number of functions: 38 number of shells: 18 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -354,15 +373,15 @@ task tddft energy Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 49 7.0 434 - H 0.35 45 7.0 434 + O 0.60 70 7.0 590 + H 0.35 60 8.0 590 Grid pruning is: on - Number of quadrature shells: 188 + Number of quadrature shells: 260 Spatial weights used: Erf1 Convergence Information @@ -382,11 +401,11 @@ task tddft energy Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-11 Superposition of Atomic Density Guess @@ -403,215 +422,219 @@ task tddft energy HOMO = -0.358499 LUMO = -0.027517 - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 - Grid_pts file = /tmp/h2o2.gridpts.0 + Grid_pts file = ./h2o2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 19738 + Max. records in memory = 29 Max. recs in file = 2345787 Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.00 3997088 + Heap Space remaining (MW): 3.84 3837326 Stack Space remaining (MW): 4.19 4193940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -151.4613556409 -1.87D+02 8.27D-03 2.64D-01 0.6 - d= 0,ls=0.0,diis 2 -151.4857256550 -2.44D-02 1.38D-03 1.45D-02 0.8 - d= 0,ls=0.0,diis 3 -151.4868939980 -1.17D-03 4.88D-04 1.48D-03 1.1 - d= 0,ls=0.0,diis 4 -151.4870262698 -1.32D-04 1.13D-04 7.16D-05 1.4 - d= 0,ls=0.0,diis 5 -151.4870326652 -6.40D-06 3.63D-05 2.82D-06 1.6 - d= 0,ls=0.0,diis 6 -151.4870330583 -3.93D-07 7.69D-06 9.96D-08 1.9 + d= 0,ls=0.0,diis 1 -151.4613551505 -1.87D+02 8.27D-03 2.64D-01 0.5 + d= 0,ls=0.0,diis 2 -151.4857252344 -2.44D-02 1.38D-03 1.45D-02 0.8 + d= 0,ls=0.0,diis 3 -151.4868935792 -1.17D-03 4.88D-04 1.48D-03 1.1 + d= 0,ls=0.0,diis 4 -151.4870258536 -1.32D-04 1.13D-04 7.16D-05 1.4 + d= 0,ls=0.0,diis 5 -151.4870322495 -6.40D-06 3.63D-05 2.82D-06 1.8 + d= 0,ls=0.0,diis 6 -151.4870326426 -3.93D-07 7.69D-06 9.96D-08 2.1 + d= 0,ls=0.0,diis 7 -151.4870326595 -1.69D-08 3.20D-06 2.10D-08 2.4 + d= 0,ls=0.0,diis 8 -151.4870326618 -2.35D-09 2.10D-06 1.06D-08 2.7 + d= 0,ls=0.0,diis 9 -151.4870326633 -1.47D-09 6.81D-07 1.57D-10 3.0 + d= 0,ls=0.0,diis 10 -151.4870326634 -7.72D-11 2.81D-07 9.28D-12 3.3 - Total DFT energy = -151.487033058303 - One electron energy = -279.844435440911 - Coulomb energy = 110.184526702828 - Exchange-Corr. energy = -17.784396611319 + Total DFT energy = -151.487032663351 + One electron energy = -279.844786102761 + Coulomb energy = 110.184914202016 + Exchange-Corr. energy = -17.784433053704 Nuclear repulsion energy = 35.957272291098 - Numeric. integr. density = 18.000000045323 + Numeric. integr. density = 17.999999692671 - Total iterative time = 1.6s + Total iterative time = 3.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.927394D+01 - MO Center= 2.3D-04, -1.0D-04, 7.4D-01, r^2= 2.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.927392D+01 + MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.992761 1 O s + 1 0.944656 1 O s 15 0.312571 2 O s - Vector 2 Occ=2.000000D+00 E=-1.927387D+01 - MO Center= 6.6D-02, 1.0D-04, -7.4D-01, r^2= 2.5D-02 + Vector 2 Occ=2.000000D+00 E=-1.927391D+01 + MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.992773 2 O s + 15 0.944710 2 O s 1 -0.312732 1 O s - Vector 3 Occ=2.000000D+00 E=-1.174841D+00 - MO Center= -5.8D-02, -8.2D-05, -2.4D-03, r^2= 8.3D-01 + Vector 3 Occ=2.000000D+00 E=-1.174843D+00 + MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.333525 1 O s 16 0.333421 2 O s - 6 0.291316 1 O s 20 0.291242 2 O s - 1 -0.150366 1 O s 15 -0.150323 2 O s + 2 0.333505 1 O s 16 0.333443 2 O s + 6 0.291298 1 O s 20 0.291259 2 O s + 1 -0.150357 1 O s 15 -0.150331 2 O s - Vector 4 Occ=2.000000D+00 E=-9.708967D-01 - MO Center= -1.1D-01, 6.5D-05, -5.1D-03, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-9.708991D-01 + MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.352176 1 O s 20 -0.352299 2 O s - 2 0.350195 1 O s 16 -0.350301 2 O s - 1 -0.152119 1 O s 15 0.152169 2 O s + 6 0.352191 1 O s 20 -0.352283 2 O s + 2 0.350209 1 O s 16 -0.350288 2 O s + 1 -0.152126 1 O s 15 0.152162 2 O s - Vector 5 Occ=2.000000D+00 E=-5.807828D-01 - MO Center= -7.4D-02, 9.9D-06, -3.3D-03, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-5.807833D-01 + MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.300480 2 O pz 5 0.279691 1 O pz - 3 -0.246441 1 O px 17 -0.220659 2 O px - 29 0.178821 3 H s 34 0.178830 4 H s - 4 -0.173347 1 O py 18 0.173196 2 O py - 23 -0.159748 2 O pz + 19 -0.300479 2 O pz 5 0.279689 1 O pz + 3 -0.246416 1 O px 17 -0.220682 2 O px + 29 0.178800 3 H s 34 0.178852 4 H s + 4 -0.173294 1 O py 18 0.173246 2 O py + 23 -0.159744 2 O pz - Vector 6 Occ=2.000000D+00 E=-5.485572D-01 - MO Center= -2.0D-02, 8.7D-05, -2.6D-04, r^2= 1.3D+00 + Vector 6 Occ=2.000000D+00 E=-5.485597D-01 + MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.364264 1 O py 18 0.364145 2 O py - 6 0.223105 1 O s 20 -0.222753 2 O s - 8 0.212297 1 O py 22 0.212253 2 O py - 29 -0.153083 3 H s 34 0.152994 4 H s + 4 0.364266 1 O py 18 0.364146 2 O py + 6 0.223091 1 O s 20 -0.222750 2 O s + 8 0.212297 1 O py 22 0.212255 2 O py + 29 -0.153100 3 H s 34 0.152974 4 H s - Vector 7 Occ=2.000000D+00 E=-4.764069D-01 - MO Center= 1.2D-01, -1.0D-04, 5.1D-03, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-4.764127D-01 + MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.333867 1 O pz 17 0.308284 2 O px - 19 -0.307799 2 O pz 3 0.279852 1 O px - 9 0.209486 1 O pz 21 0.210311 2 O px - 7 0.192545 1 O px 23 -0.191688 2 O pz - 6 0.172827 1 O s 20 0.173014 2 O s + 5 0.333864 1 O pz 17 0.308309 2 O px + 19 -0.307807 2 O pz 3 0.279828 1 O px + 9 0.209483 1 O pz 21 0.210326 2 O px + 7 0.192527 1 O px 23 -0.191687 2 O pz + 6 0.172839 1 O s 20 0.172995 2 O s - Vector 8 Occ=2.000000D+00 E=-3.797447D-01 - MO Center= -4.2D-02, -1.1D-06, -1.9D-03, r^2= 1.2D+00 + Vector 8 Occ=2.000000D+00 E=-3.797477D-01 + MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.403517 1 O py 18 -0.403577 2 O py - 8 0.277305 1 O py 22 -0.277336 2 O py - 3 -0.203977 1 O px 17 -0.192359 2 O px - 7 -0.157632 1 O px 21 -0.150083 2 O px + 4 0.403498 1 O py 18 -0.403600 2 O py + 8 0.277287 1 O py 22 -0.277354 2 O py + 3 -0.203864 1 O px 17 -0.192475 2 O px + 7 -0.157555 1 O px 21 -0.150161 2 O px - Vector 9 Occ=2.000000D+00 E=-3.480683D-01 - MO Center= 6.5D-02, 2.4D-05, 2.5D-03, r^2= 1.2D+00 + Vector 9 Occ=2.000000D+00 E=-3.480711D-01 + MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.457713 1 O px 17 -0.459155 2 O px - 21 -0.326647 2 O px 7 0.324863 1 O px - 4 -0.152165 1 O py 18 -0.152298 2 O py + 3 0.457777 1 O px 17 -0.459090 2 O px + 21 -0.326591 2 O px 7 0.324913 1 O px + 4 -0.152258 1 O py 18 -0.152210 2 O py - Vector 10 Occ=0.000000D+00 E= 6.613202D-02 - MO Center= -7.9D-02, 4.6D-04, -3.9D-03, r^2= 1.6D+00 + Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.520396 1 O s 20 0.521127 2 O s - 9 0.501497 1 O pz 23 0.494950 2 O pz - 5 0.474314 1 O pz 19 0.470508 2 O pz - 30 0.380723 3 H s 35 -0.381844 4 H s - 2 -0.166996 1 O s 16 0.167133 2 O s + 6 -0.520398 1 O s 20 0.521142 2 O s + 9 0.501495 1 O pz 23 0.494936 2 O pz + 5 0.474314 1 O pz 19 0.470503 2 O pz + 30 0.380727 3 H s 35 -0.381868 4 H s + 2 -0.166997 1 O s 16 0.167142 2 O s - Vector 11 Occ=0.000000D+00 E= 1.195860D-01 - MO Center= -6.3D-01, -3.7D-04, -2.8D-02, r^2= 3.2D+00 + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 + MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.019337 3 H s 35 1.018895 4 H s - 6 -0.625945 1 O s 20 -0.625301 2 O s - 8 0.314830 1 O py 22 -0.314589 2 O py - 7 0.229568 1 O px 21 0.223188 2 O px - 4 0.174010 1 O py 18 -0.173906 2 O py + 30 1.019265 3 H s 35 1.018966 4 H s + 6 -0.625928 1 O s 20 -0.625322 2 O s + 8 0.314808 1 O py 22 -0.314609 2 O py + 7 0.229553 1 O px 21 0.223200 2 O px + 4 0.173994 1 O py 18 -0.173921 2 O py Vector 12 Occ=0.000000D+00 E= 1.676837D-01 - MO Center= -5.3D-01, -1.8D-04, -2.4D-02, r^2= 3.1D+00 + MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.046833 3 H s 35 -1.046546 4 H s - 6 -0.377162 1 O s 20 0.376864 2 O s - 8 0.333048 1 O py 22 0.333024 2 O py - 23 -0.324130 2 O pz 9 -0.303698 1 O pz - 19 -0.247205 2 O pz 7 0.241210 1 O px + 30 1.046909 3 H s 35 -1.046458 4 H s + 6 -0.377206 1 O s 20 0.376806 2 O s + 8 0.333071 1 O py 22 0.332991 2 O py + 23 -0.324124 2 O pz 9 -0.303710 1 O pz + 19 -0.247205 2 O pz 7 0.241240 1 O px - Vector 13 Occ=0.000000D+00 E= 8.088322D-01 - MO Center= -4.2D-01, 4.1D-03, -2.5D-02, r^2= 2.3D+00 + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 + MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.695222 4 H s 30 0.690499 3 H s - 34 -0.631037 4 H s 29 -0.626383 3 H s - 4 -0.391265 1 O py 18 0.391807 2 O py - 8 0.285702 1 O py 22 -0.285716 2 O py - 20 -0.256524 2 O s 6 -0.252625 1 O s + 35 0.695462 4 H s 30 0.690256 3 H s + 34 -0.631243 4 H s 29 -0.626174 3 H s + 4 -0.391194 1 O py 18 0.391878 2 O py + 8 0.285652 1 O py 22 -0.285771 2 O py + 20 -0.256744 2 O s 6 -0.252402 1 O s - Vector 14 Occ=0.000000D+00 E= 8.228136D-01 - MO Center= -3.0D-01, -3.9D-03, -7.0D-03, r^2= 2.6D+00 + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 + MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -0.670198 3 H s 35 0.665435 4 H s - 6 0.623090 1 O s 20 -0.621390 2 O s - 29 0.622786 3 H s 34 -0.618614 4 H s - 9 -0.593034 1 O pz 23 -0.576122 2 O pz - 5 0.286705 1 O pz 17 -0.267617 2 O px + 30 -0.670433 3 H s 35 0.665196 4 H s + 6 0.623183 1 O s 20 -0.621297 2 O s + 29 0.623005 3 H s 34 -0.618393 4 H s + 9 -0.593071 1 O pz 23 -0.576095 2 O pz + 5 0.286721 1 O pz 17 -0.267587 2 O px - Vector 15 Occ=0.000000D+00 E= 9.063945D-01 - MO Center= -3.3D-02, -2.7D-04, -1.8D-03, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 + MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.816534 2 O pz 9 0.802922 1 O pz - 8 0.441093 1 O py 22 0.440936 2 O py - 4 -0.421109 1 O py 18 -0.421153 2 O py - 19 -0.384630 2 O pz 5 -0.368519 1 O pz - 29 0.265944 3 H s 34 -0.265305 4 H s + 23 0.816546 2 O pz 9 0.802908 1 O pz + 8 0.441065 1 O py 22 0.440963 2 O py + 4 -0.421092 1 O py 18 -0.421169 2 O py + 19 -0.384640 2 O pz 5 -0.368513 1 O pz + 29 0.265918 3 H s 34 -0.265330 4 H s - Vector 16 Occ=0.000000D+00 E= 9.225002D-01 - MO Center= 2.1D-01, 2.0D-04, 8.7D-03, r^2= 1.6D+00 + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 + MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.647056 2 O px 21 -0.649548 2 O px - 7 -0.642080 1 O px 3 0.637713 1 O px - 2 0.153965 1 O s 16 0.152956 2 O s + 17 0.647065 2 O px 21 -0.649593 2 O px + 7 -0.642049 1 O px 3 0.637710 1 O px + 2 0.153915 1 O s 16 0.153009 2 O s - Vector 17 Occ=0.000000D+00 E= 1.004327D+00 - MO Center= 9.9D-02, 1.2D-04, 3.3D-03, r^2= 1.9D+00 + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 + MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.668630 1 O py 22 -0.669781 2 O py - 23 0.551658 2 O pz 9 -0.527650 1 O pz - 19 -0.468508 2 O pz 5 0.458169 1 O pz - 4 -0.311731 1 O py 18 0.313114 2 O py - 7 0.254084 1 O px 6 -0.244434 1 O s + 8 0.668479 1 O py 22 -0.669921 2 O py + 23 0.551880 2 O pz 9 -0.527432 1 O pz + 19 -0.468585 2 O pz 5 0.458096 1 O pz + 18 0.313220 2 O py 4 -0.311622 1 O py + 7 0.254111 1 O px 6 -0.244429 1 O s - Vector 18 Occ=0.000000D+00 E= 1.021782D+00 - MO Center= -1.4D-03, -1.8D-04, 2.4D-03, r^2= 2.5D+00 + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 + MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.825537 1 O pz 23 0.776717 2 O pz - 30 -0.634284 3 H s 35 0.633328 4 H s - 21 -0.550620 2 O px 7 0.478365 1 O px - 8 -0.415860 1 O py 22 -0.412459 2 O py - 17 0.375894 2 O px 4 0.355252 1 O py + 9 0.825644 1 O pz 23 0.776606 2 O pz + 30 -0.634296 3 H s 35 0.633306 4 H s + 21 -0.550626 2 O px 7 0.478365 1 O px + 8 -0.416017 1 O py 22 -0.412287 2 O py + 17 0.375867 2 O px 4 0.355335 1 O py - Vector 19 Occ=0.000000D+00 E= 1.079721D+00 - MO Center= 6.2D-02, 2.4D-03, 1.9D-05, r^2= 2.2D+00 + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 + MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.899161 1 O px 21 -0.834506 2 O px - 23 -0.776965 2 O pz 9 -0.693147 1 O pz - 8 0.653474 1 O py 22 0.647058 2 O py - 35 -0.627849 4 H s 30 0.622929 3 H s - 3 -0.439518 1 O px 17 0.418283 2 O px + 7 0.899188 1 O px 21 -0.834469 2 O px + 23 -0.776947 2 O pz 9 -0.693167 1 O pz + 8 0.653554 1 O py 22 0.646987 2 O py + 35 -0.627857 4 H s 30 0.622934 3 H s + 3 -0.439539 1 O px 17 0.418257 2 O px center of mass @@ -631,16 +654,16 @@ task tddft energy - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - 1 1 0 0 -0.790760 0.096082 0.096082 -0.982925 - 1 0 1 0 -0.000003 -0.000001 -0.000001 0.000000 - 1 0 0 1 -0.035568 0.004413 0.004413 -0.044394 + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 + 1 0 1 0 0.000019 0.000010 0.000010 0.000000 + 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 - 2 2 0 0 -8.290839 -5.195542 -5.195542 2.100244 - 2 1 1 0 0.095541 -0.065233 -0.065233 0.226008 - 2 1 0 1 -0.003695 0.783903 0.783903 -1.571502 - 2 0 2 0 -7.003028 -5.756051 -5.756051 4.509075 - 2 0 1 1 -2.150422 1.472349 1.472349 -5.095120 - 2 0 0 2 -8.193043 -22.858605 -22.858605 37.524167 + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 + 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 + 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 + 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 + 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 + 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -697,32 +720,35 @@ task tddft energy nopen = 0 variables = 522 num. vecs = 3 - tolerance = 1.0D-05 + tolerance = 1.0D-07 max. iter = 50 - SCF residual: 2.050619820812636E-004 + SCF residual: 7.675927532397589E-007 Iterative solution of linear equations No. of variables 522 No. of equations 3 - Maximum subspace 60 - Convergence 1.0D-05 - Start time 3.0 + Maximum subspace 30 + Convergence 1.0D-07 + Start time 3.7 iter nsub residual time ---- ------ -------- --------- - 1 3 3.04D+00 3.9 - 2 6 1.59D+00 4.7 - 3 9 1.37D-01 5.6 - 4 12 3.05D-02 6.4 - 5 15 6.66D-03 7.3 - 6 18 1.80D-03 8.1 - 7 21 7.42D-04 9.0 - 8 24 1.48D-04 9.8 - 9 27 3.16D-05 10.7 - 10 30 5.67D-06 11.5 + 1 3 3.04D+00 4.9 + 2 6 1.59D+00 6.2 + 3 9 1.37D-01 7.4 + 4 12 3.05D-02 8.6 + 5 15 6.66D-03 9.9 + 6 18 1.80D-03 11.1 + 7 21 7.42D-04 12.4 + 8 24 1.48D-04 13.6 + 9 27 3.16D-05 14.8 + 10 30 5.67D-06 16.1 + 11 30 1.06D-06 17.3 + 12 30 1.67D-07 18.6 + 13 30 4.19D-08 19.8 int_init: cando_txs set to always be F Calculating some arrays needed for GIAO optical rotation @@ -731,35 +757,35 @@ Iterative solution of linear equations dip-quad polarizability Re: 1 2 3 4 5 6 - 1 -2.8511 -0.3643 0.0614 -5.1572 5.8064 -1.5471 - 2 -0.5415 -5.4184 6.1006 0.0014 -0.2461 0.5507 - 3 0.1145 2.4008 -2.7272 -0.2330 0.3705 -0.3149 + 1 -2.8511 -0.3643 0.0614 -5.1573 5.8064 -1.5472 + 2 -0.5415 -5.4183 6.1006 0.0014 -0.2461 0.5507 + 3 0.1145 2.4008 -2.7275 -0.2330 0.3705 -0.3150 traceless dip-quad polarizability: 1 2 3 - 1 0.5011 -0.5465 0.0921 + 1 0.5012 -0.5465 0.0921 2 -0.5465 -2.9581 8.7096 3 0.0921 8.7096 2.4570 1 2 3 - 1 -0.8176 -8.1275 9.1509 - 2 -8.1275 -0.0032 -0.3691 - 3 9.1509 -0.3691 0.8207 + 1 -0.8176 -8.1275 9.1510 + 2 -8.1275 -0.0031 -0.3692 + 3 9.1510 -0.3692 0.8207 1 2 3 - 1 0.3884 3.6012 -4.0908 - 2 3.6012 -0.1328 0.5558 - 3 -4.0908 0.5558 -0.2556 + 1 0.3885 3.6013 -4.0913 + 2 3.6013 -0.1327 0.5557 + 3 -4.0913 0.5557 -0.2558 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 6.7466 0.1060 -0.3670 - 2 0.1060 9.2970 -2.3980 - 3 -0.3670 -2.3980 15.0508 + 1 6.7465 0.1060 -0.3670 + 2 0.1060 9.2969 -2.3981 + 3 -0.3670 -2.3981 15.0507 ------------------------------------------ - average: 10.36476 + I 0.00000 + average: 10.36472 + I 0.00000 DFT Linear Response polarizability / au @@ -767,13 +793,13 @@ Iterative solution of linear equations Wavelength = 589.2981324 / nm X Y Z ----------------------------------------------- - X 6.7465572 0.1059736 -0.3670476 - Y 0.1059735 9.2969634 -2.3980027 - Z -0.3670476 -2.3980024 15.0507644 + X 6.7465484 0.1059633 -0.3670488 + Y 0.1059633 9.2969070 -2.3980504 + Z -0.3670488 -2.3980504 15.0507128 ----------------------------------------------- - Eigenvalues = 6.7303652 8.4289808 15.9349390 - Isotropic = 10.3647617 - Anisotropic = 6.9269734 + Eigenvalues = 6.7303562 8.4288948 15.9349172 + Isotropic = 10.3647227 + Anisotropic = 6.9269846 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): @@ -783,46 +809,593 @@ Iterative solution of linear equations 1 2 3 1 0.0741 -0.0053 0.0021 2 -0.0053 -0.1239 0.1194 - 3 0.0021 0.1194 0.0280 + 3 0.0021 0.1194 0.0279 ------------------------------------------ - average: -0.00729 + I 0.00000 + average: -0.00730 + I 0.00000 - OR Beta: 0.09430 + I 0.00000 + OR Beta: 0.09441 + I 0.00000 Principal components and PAS (Real part) - -0.18960 + -0.18964 0.09354 - 0.07419 + 0.07420 ------------------------ - average: -0.00729 + average: -0.00730 1 2 3 - 1 0.0215 -0.0370 0.9991 - 2 0.8764 0.4816 -0.0010 - 3 -0.4811 0.8756 0.0428 + 1 0.0215 -0.0367 0.9991 + 2 0.8764 0.4816 -0.0011 + 3 -0.4812 0.8756 0.0425 Chiral response tensor (Real part): 1 2 3 - 1 -0.0480 0.0027 -0.0010 + 1 -0.0480 0.0027 -0.0011 2 0.0027 0.0510 -0.0597 - 3 -0.0010 -0.0597 -0.0249 + 3 -0.0011 -0.0597 -0.0249 Principal components and PAS (Real part) 0.08387 - -0.05771 - -0.04803 + -0.05772 + -0.04805 ------------------------ - average: -0.00729 + average: -0.00730 1 2 3 - 1 0.0215 -0.0370 0.9991 - 2 0.8764 0.4816 -0.0010 - 3 -0.4811 0.8756 0.0428 + 1 0.0215 -0.0367 0.9991 + 2 0.8764 0.4816 -0.0011 + 3 -0.4812 0.8756 0.0425 Exiting AOResponse driver routine - Task times cpu: 11.6s wall: 12.2s + Task times cpu: 21.0s wall: 21.1s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + h2o2 + + + NWChem DFT Module + ----------------- + + + h2o2 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G** 6 14 3s2p1d + H 6-31G** 3 5 2s1p + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 4 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 38 + number of shells: 18 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + VWN V Correlation Functional 0.190 local + Lee-Yang-Parr Correlation Functional 0.810 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 7.0 590 + H 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 260 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + + + Loading old vectors from job with title : + +h2o2 + + Time after variat. SCF: 21.1 + Time prior to 1st pass: 21.1 + + Grid_pts file = ./h2o2.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 29 Max. recs in file = 2345777 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 3.84 3837326 + Stack Space remaining (MW): 4.19 4193940 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -151.4870326634 -1.87D+02 2.43D-08 2.95D-13 21.5 + d= 0,ls=0.0,diis 2 -151.4870326634 -1.42D-13 1.07D-08 3.52D-14 21.8 + + + Total DFT energy = -151.487032663358 + One electron energy = -279.844785534741 + Coulomb energy = 110.184913534810 + Exchange-Corr. energy = -17.784432954526 + Nuclear repulsion energy = 35.957272291098 + + Numeric. integr. density = 17.999999692671 + + Total iterative time = 0.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.927392D+01 + MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.944665 1 O s 15 0.312545 2 O s + + Vector 2 Occ=2.000000D+00 E=-1.927391D+01 + MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.944718 2 O s 1 -0.312707 1 O s + + Vector 3 Occ=2.000000D+00 E=-1.174843D+00 + MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.333505 1 O s 16 0.333443 2 O s + 6 0.291298 1 O s 20 0.291259 2 O s + 1 -0.150357 1 O s 15 -0.150331 2 O s + + Vector 4 Occ=2.000000D+00 E=-9.708991D-01 + MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.352191 1 O s 20 -0.352283 2 O s + 2 0.350210 1 O s 16 -0.350288 2 O s + 1 -0.152126 1 O s 15 0.152162 2 O s + + Vector 5 Occ=2.000000D+00 E=-5.807833D-01 + MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.300479 2 O pz 5 0.279689 1 O pz + 3 -0.246416 1 O px 17 -0.220682 2 O px + 29 0.178800 3 H s 34 0.178852 4 H s + 4 -0.173294 1 O py 18 0.173246 2 O py + 23 -0.159744 2 O pz + + Vector 6 Occ=2.000000D+00 E=-5.485597D-01 + MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.364266 1 O py 18 0.364146 2 O py + 6 0.223091 1 O s 20 -0.222750 2 O s + 8 0.212297 1 O py 22 0.212255 2 O py + 29 -0.153100 3 H s 34 0.152974 4 H s + + Vector 7 Occ=2.000000D+00 E=-4.764127D-01 + MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.333864 1 O pz 17 0.308309 2 O px + 19 -0.307807 2 O pz 3 0.279828 1 O px + 9 0.209483 1 O pz 21 0.210326 2 O px + 7 0.192527 1 O px 23 -0.191687 2 O pz + 6 0.172839 1 O s 20 0.172995 2 O s + + Vector 8 Occ=2.000000D+00 E=-3.797477D-01 + MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.403498 1 O py 18 -0.403600 2 O py + 8 0.277287 1 O py 22 -0.277354 2 O py + 3 -0.203864 1 O px 17 -0.192475 2 O px + 7 -0.157555 1 O px 21 -0.150161 2 O px + + Vector 9 Occ=2.000000D+00 E=-3.480711D-01 + MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.457777 1 O px 17 -0.459090 2 O px + 21 -0.326591 2 O px 7 0.324913 1 O px + 4 -0.152258 1 O py 18 -0.152210 2 O py + + Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.520398 1 O s 20 0.521142 2 O s + 9 0.501495 1 O pz 23 0.494936 2 O pz + 5 0.474314 1 O pz 19 0.470503 2 O pz + 30 0.380727 3 H s 35 -0.381868 4 H s + 2 -0.166997 1 O s 16 0.167142 2 O s + + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 + MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.019265 3 H s 35 1.018966 4 H s + 6 -0.625928 1 O s 20 -0.625322 2 O s + 8 0.314808 1 O py 22 -0.314609 2 O py + 7 0.229553 1 O px 21 0.223200 2 O px + 4 0.173994 1 O py 18 -0.173921 2 O py + + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 + MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.046909 3 H s 35 -1.046458 4 H s + 6 -0.377206 1 O s 20 0.376806 2 O s + 8 0.333071 1 O py 22 0.332991 2 O py + 23 -0.324124 2 O pz 9 -0.303710 1 O pz + 19 -0.247205 2 O pz 7 0.241240 1 O px + + Vector 13 Occ=0.000000D+00 E= 8.088303D-01 + MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.695462 4 H s 30 0.690256 3 H s + 34 -0.631243 4 H s 29 -0.626174 3 H s + 4 -0.391194 1 O py 18 0.391878 2 O py + 8 0.285652 1 O py 22 -0.285771 2 O py + 20 -0.256744 2 O s 6 -0.252402 1 O s + + Vector 14 Occ=0.000000D+00 E= 8.228118D-01 + MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.670433 3 H s 35 0.665196 4 H s + 6 0.623183 1 O s 20 -0.621297 2 O s + 29 0.623005 3 H s 34 -0.618392 4 H s + 9 -0.593071 1 O pz 23 -0.576095 2 O pz + 5 0.286721 1 O pz 17 -0.267587 2 O px + + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 + MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816546 2 O pz 9 0.802908 1 O pz + 8 0.441065 1 O py 22 0.440963 2 O py + 4 -0.421092 1 O py 18 -0.421169 2 O py + 19 -0.384640 2 O pz 5 -0.368513 1 O pz + 29 0.265918 3 H s 34 -0.265330 4 H s + + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 + MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.647065 2 O px 21 -0.649593 2 O px + 7 -0.642049 1 O px 3 0.637710 1 O px + 2 0.153915 1 O s 16 0.153009 2 O s + + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 + MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.668479 1 O py 22 -0.669921 2 O py + 23 0.551880 2 O pz 9 -0.527432 1 O pz + 19 -0.468585 2 O pz 5 0.458096 1 O pz + 18 0.313220 2 O py 4 -0.311622 1 O py + 7 0.254111 1 O px 6 -0.244430 1 O s + + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 + MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.825644 1 O pz 23 0.776606 2 O pz + 30 -0.634296 3 H s 35 0.633306 4 H s + 21 -0.550626 2 O px 7 0.478365 1 O px + 8 -0.416017 1 O py 22 -0.412287 2 O py + 17 0.375867 2 O px 4 0.355335 1 O py + + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 + MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.899188 1 O px 21 -0.834469 2 O px + 23 -0.776947 2 O pz 9 -0.693167 1 O pz + 8 0.653554 1 O py 22 0.646987 2 O py + 35 -0.627857 4 H s 30 0.622934 3 H s + 3 -0.439539 1 O px 17 0.418257 2 O px + + + center of mass + -------------- + x = -0.00000002 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.856228234860 -0.227776154541 2.976742618496 + -0.227776154541 71.552259934038 5.134989028825 + 2.976742618496 5.134989028825 6.784749349832 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 + 1 0 1 0 0.000019 0.000010 0.000010 0.000000 + 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 + + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 + 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 + 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 + 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 + 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 + 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + + For extension of response module to open shell + calculations please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + The update to the methodology is described in + J. Phys. Chem. A 118 (2014) 517-525 + + + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.7731800E-01 + Perturbing field: electric + Using GIAO formalism for OptRot + Adding quadrupole terms to OptRot + to create an origin in dependent tensor. + Using El. Dipole Length Gauge + + Applying DAMPING constant of 0.100000 a.u. + + Setting up CPKS + with frequency omega = 0.07731800 a.u. + and a damping of 0.10000000 a.u. + + int_init: cando_txs set to always be F + + NWChem Dynamic CPHF Module + -------------------------- + + + int_init: cando_txs set to always be F + scftype = RHF + nclosed = 9 + nopen = 0 + variables = 1044 + num. vecs = 3 + tolerance = 1.0D-07 + max. iter = 50 + + SCF residual: 1.375916193881574E-007 + + +Iterative solution of linear equations + No. of variables 522 + No. of equations 3 + Maximum subspace 30 + Convergence 1.0D-07 + Start time 22.2 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open./h2o2.aoresp_fiao_f1 + 1 3 2.93D+00 23.8 + 2 6 1.55D+00 25.4 + 3 9 1.31D-01 27.0 + 4 12 2.80D-02 28.6 + 5 15 7.09D-03 30.2 + 6 18 1.59D-03 31.8 + 7 21 4.83D-04 33.4 + 8 24 1.28D-04 35.1 + 9 27 3.27D-05 36.7 + 10 27 1.00D-05 38.3 + 11 27 2.05D-06 39.9 + 12 27 5.21D-07 41.5 + 13 27 2.09D-07 43.1 + 14 27 1.10D-07 44.7 + 15 27 1.22D-08 46.3 + int_init: cando_txs set to always be F + + Calculating some arrays needed for GIAO optical rotation + + int_init: cando_txs set to always be F + dip-quad polarizability Re: + + 1 2 3 4 5 6 + 1 -2.7102 -0.3468 0.0573 -4.9451 5.5541 -1.4976 + 2 -0.5166 -5.1926 5.8186 0.0012 -0.2357 0.5253 + 3 0.1042 2.2570 -2.5404 -0.2234 0.3527 -0.2960 + traceless dip-quad polarizability: + + 1 2 3 + 1 0.5111 -0.5202 0.0860 + 2 -0.5202 -2.8412 8.3311 + 3 0.0860 8.3311 2.3300 + + 1 2 3 + 1 -0.7798 -7.7889 8.7279 + 2 -7.7889 -0.0031 -0.3535 + 3 8.7279 -0.3535 0.7829 + + 1 2 3 + 1 0.3639 3.3855 -3.8106 + 2 3.3855 -0.1274 0.5291 + 3 -3.8106 0.5291 -0.2364 + + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 6.5996 0.1002 -0.3471 + 2 0.1002 9.0475 -2.2666 + 3 -0.3471 -2.2666 14.4543 + + Imaginary part: + + 1 2 3 + 1 0.1931 0.0077 -0.0256 + 2 0.0077 0.3350 -0.1764 + 3 -0.0256 -0.1764 0.7716 + + ------------------------------------------ + average: 10.03379 + I 0.43325 + + + DFT Linear Response polarizability / au + Frequency = 0.0773180 / au + Wavelength = 589.2981324 / nm + X Y Z + ----------------------------------------------- + X 6.5996239 0.1002109 -0.3471380 + Y 0.1002109 9.0474916 -2.2665943 + Z -0.3471380 -2.2665943 14.4542599 + ----------------------------------------------- + Eigenvalues = 6.5843118 8.2233896 15.2936740 + Isotropic = 10.0337918 + Anisotropic = 6.5454434 + ----------------------------------------------- + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor G' + (Buckingham-Dunn version including dipole-quadrupole terms) + + 1 2 3 + 1 0.0487 -0.0047 0.0013 + 2 -0.0047 -0.0892 0.1064 + 3 0.0013 0.1064 0.0213 + + Imaginary part: + + 1 2 3 + 1 0.1780 -0.0102 0.0072 + 2 -0.0023 -0.2168 0.0069 + 3 0.0055 0.1966 0.0152 + + ------------------------------------------ + average: -0.00642 + I -0.00786 + + OR Beta: 0.08303 + I 0.10170 + + Principal components and PAS (Real part) + -0.15399 + 0.08602 + 0.04871 + ------------------------ + average: -0.00642 + + 1 2 3 + 1 0.0231 -0.0370 0.9990 + 2 0.8545 0.5194 -0.0005 + 3 -0.5189 0.8537 0.0437 + + Chiral response tensor (Real part): + + 1 2 3 + 1 -0.0340 0.0024 -0.0006 + 2 0.0024 0.0350 -0.0532 + 3 -0.0006 -0.0532 -0.0203 + + Principal components and PAS (Real part) + 0.06737 + -0.05264 + -0.03399 + ------------------------ + average: -0.00642 + + 1 2 3 + 1 0.0231 -0.0370 0.9990 + 2 0.8545 0.5194 -0.0005 + 3 -0.5189 0.8537 0.0437 + Exiting AOResponse driver routine + + Task times cpu: 27.1s wall: 27.1s NWChem Input Module @@ -865,7 +1438,7 @@ Iterative solution of linear equations This is a Direct SCF calculation. AO basis - number of functions: 38 number of shells: 18 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -885,15 +1458,15 @@ Iterative solution of linear equations Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 49 7.0 434 - H 0.35 45 7.0 434 + O 0.60 70 7.0 590 + H 0.35 60 8.0 590 Grid pruning is: on - Number of quadrature shells: 188 + Number of quadrature shells: 260 Spatial weights used: Erf1 Convergence Information @@ -913,222 +1486,222 @@ Iterative solution of linear equations Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-11 Loading old vectors from job with title : h2o2 - Time after variat. SCF: 11.7 - Time prior to 1st pass: 11.7 + Time after variat. SCF: 48.3 + Time prior to 1st pass: 48.3 - Grid_pts file = /tmp/h2o2.gridpts.0 + Grid_pts file = ./h2o2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 19738 + Max. records in memory = 29 Max. recs in file = 2345777 Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.00 3997088 + Heap Space remaining (MW): 3.84 3837326 Stack Space remaining (MW): 4.19 4193940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -151.4870330753 -1.87D+02 4.51D-06 2.10D-08 12.0 - d= 0,ls=0.0,diis 2 -151.4870330745 7.97D-10 5.86D-06 4.85D-08 12.3 + d= 0,ls=0.0,diis 1 -151.4870326634 -1.87D+02 4.63D-09 9.47D-15 48.6 + d= 0,ls=0.0,diis 2 -151.4870326634 9.66D-13 2.28D-09 2.98D-15 48.9 - Total DFT energy = -151.487033074506 - One electron energy = -279.844815709101 - Coulomb energy = 110.184947871065 - Exchange-Corr. energy = -17.784437527568 + Total DFT energy = -151.487032663358 + One electron energy = -279.844785535314 + Coulomb energy = 110.184913535612 + Exchange-Corr. energy = -17.784432954754 Nuclear repulsion energy = 35.957272291098 - Numeric. integr. density = 18.000000045677 + Numeric. integr. density = 17.999999692671 - Total iterative time = 0.5s + Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.927399D+01 - MO Center= -2.1D-05, -1.0D-04, 7.5D-01, r^2= 1.7D-02 + Vector 1 Occ=2.000000D+00 E=-1.927392D+01 + MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.994664 1 O s + 1 0.944686 1 O s 15 0.312481 2 O s - Vector 2 Occ=2.000000D+00 E=-1.927383D+01 - MO Center= 6.6D-02, 1.0D-04, -7.4D-01, r^2= 1.7D-02 + Vector 2 Occ=2.000000D+00 E=-1.927391D+01 + MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.994669 2 O s + 15 0.944739 2 O s 1 -0.312642 1 O s - Vector 3 Occ=2.000000D+00 E=-1.174842D+00 - MO Center= -5.8D-02, -1.0D-04, -2.2D-03, r^2= 8.3D-01 + Vector 3 Occ=2.000000D+00 E=-1.174843D+00 + MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.333561 1 O s 16 0.333386 2 O s - 6 0.291346 1 O s 20 0.291211 2 O s - 1 -0.150380 1 O s 15 -0.150309 2 O s + 2 0.333505 1 O s 16 0.333443 2 O s + 6 0.291298 1 O s 20 0.291259 2 O s + 1 -0.150357 1 O s 15 -0.150331 2 O s - Vector 4 Occ=2.000000D+00 E=-9.708981D-01 - MO Center= -1.1D-01, 9.0D-05, -5.2D-03, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-9.708991D-01 + MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.352150 1 O s 20 -0.352323 2 O s - 2 0.350172 1 O s 16 -0.350325 2 O s - 1 -0.152107 1 O s 15 0.152181 2 O s + 6 0.352191 1 O s 20 -0.352283 2 O s + 2 0.350210 1 O s 16 -0.350288 2 O s + 1 -0.152126 1 O s 15 0.152162 2 O s - Vector 5 Occ=2.000000D+00 E=-5.807824D-01 - MO Center= -7.4D-02, -2.9D-05, -3.1D-03, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-5.807833D-01 + MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.300476 2 O pz 5 0.279686 1 O pz - 3 -0.246480 1 O px 17 -0.220619 2 O px - 29 0.178858 3 H s 34 0.178794 4 H s - 4 -0.173433 1 O py 18 0.173108 2 O py - 23 -0.159752 2 O pz + 19 -0.300479 2 O pz 5 0.279689 1 O pz + 3 -0.246416 1 O px 17 -0.220682 2 O px + 29 0.178800 3 H s 34 0.178852 4 H s + 4 -0.173294 1 O py 18 0.173246 2 O py + 23 -0.159744 2 O pz - Vector 6 Occ=2.000000D+00 E=-5.485587D-01 - MO Center= -2.0D-02, 1.5D-04, -2.5D-04, r^2= 1.3D+00 + Vector 6 Occ=2.000000D+00 E=-5.485597D-01 + MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.364264 1 O py 18 0.364147 2 O py - 6 0.223108 1 O s 20 -0.222736 2 O s - 8 0.212300 1 O py 22 0.212253 2 O py - 29 -0.153050 3 H s 34 0.153025 4 H s + 4 0.364266 1 O py 18 0.364146 2 O py + 6 0.223091 1 O s 20 -0.222750 2 O s + 8 0.212297 1 O py 22 0.212255 2 O py + 29 -0.153100 3 H s 34 0.152974 4 H s - Vector 7 Occ=2.000000D+00 E=-4.764107D-01 - MO Center= 1.2D-01, -1.2D-04, 5.1D-03, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-4.764127D-01 + MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.333881 1 O pz 17 0.308242 2 O px - 19 -0.307796 2 O pz 3 0.279893 1 O px - 9 0.209488 1 O pz 21 0.210282 2 O px - 7 0.192571 1 O px 23 -0.191687 2 O pz - 6 0.172797 1 O s 20 0.173037 2 O s + 5 0.333864 1 O pz 17 0.308309 2 O px + 19 -0.307807 2 O pz 3 0.279828 1 O px + 9 0.209483 1 O pz 21 0.210326 2 O px + 7 0.192527 1 O px 23 -0.191687 2 O pz + 6 0.172838 1 O s 20 0.172995 2 O s - Vector 8 Occ=2.000000D+00 E=-3.797466D-01 - MO Center= -4.2D-02, -7.2D-06, -1.6D-03, r^2= 1.2D+00 + Vector 8 Occ=2.000000D+00 E=-3.797477D-01 + MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.403554 1 O py 18 -0.403543 2 O py - 8 0.277335 1 O py 22 -0.277306 2 O py - 3 -0.204173 1 O px 17 -0.192166 2 O px - 7 -0.157764 1 O px + 4 0.403498 1 O py 18 -0.403600 2 O py + 8 0.277287 1 O py 22 -0.277354 2 O py + 3 -0.203864 1 O px 17 -0.192475 2 O px + 7 -0.157555 1 O px 21 -0.150161 2 O px - Vector 9 Occ=2.000000D+00 E=-3.480696D-01 - MO Center= 6.5D-02, 3.4D-05, 2.0D-03, r^2= 1.2D+00 + Vector 9 Occ=2.000000D+00 E=-3.480711D-01 + MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.457596 1 O px 17 -0.459266 2 O px - 21 -0.326736 2 O px 7 0.324766 1 O px - 4 -0.152014 1 O py 18 -0.152454 2 O py + 3 0.457777 1 O px 17 -0.459090 2 O px + 21 -0.326591 2 O px 7 0.324913 1 O px + 4 -0.152258 1 O py 18 -0.152210 2 O py - Vector 10 Occ=0.000000D+00 E= 6.613014D-02 - MO Center= -7.9D-02, 4.5D-04, -4.0D-03, r^2= 1.6D+00 + Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.520417 1 O s 20 0.521127 2 O s - 9 0.501476 1 O pz 23 0.494957 2 O pz - 5 0.474303 1 O pz 19 0.470511 2 O pz - 30 0.380758 3 H s 35 -0.381844 4 H s - 2 -0.167007 1 O s 16 0.167131 2 O s + 6 -0.520398 1 O s 20 0.521142 2 O s + 9 0.501495 1 O pz 23 0.494936 2 O pz + 5 0.474314 1 O pz 19 0.470503 2 O pz + 30 0.380727 3 H s 35 -0.381868 4 H s + 2 -0.166997 1 O s 16 0.167142 2 O s - Vector 11 Occ=0.000000D+00 E= 1.195854D-01 - MO Center= -6.3D-01, -5.8D-04, -2.8D-02, r^2= 3.2D+00 + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 + MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.019457 3 H s 35 1.018774 4 H s - 6 -0.625978 1 O s 20 -0.625271 2 O s - 8 0.314866 1 O py 22 -0.314552 2 O py - 7 0.229593 1 O px 21 0.223166 2 O px - 4 0.174036 1 O py 18 -0.173880 2 O py + 30 1.019265 3 H s 35 1.018966 4 H s + 6 -0.625928 1 O s 20 -0.625322 2 O s + 8 0.314808 1 O py 22 -0.314609 2 O py + 7 0.229553 1 O px 21 0.223200 2 O px + 4 0.173994 1 O py 18 -0.173921 2 O py - Vector 12 Occ=0.000000D+00 E= 1.676839D-01 - MO Center= -5.3D-01, 4.2D-05, -2.4D-02, r^2= 3.1D+00 + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 + MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.046687 3 H s 35 -1.046677 4 H s - 6 -0.377066 1 O s 20 0.376941 2 O s - 8 0.332996 1 O py 22 0.333067 2 O py - 23 -0.324154 2 O pz 9 -0.303690 1 O pz - 19 -0.247219 2 O pz 7 0.241185 1 O px + 30 1.046909 3 H s 35 -1.046458 4 H s + 6 -0.377206 1 O s 20 0.376806 2 O s + 8 0.333071 1 O py 22 0.332991 2 O py + 23 -0.324124 2 O pz 9 -0.303710 1 O pz + 19 -0.247205 2 O pz 7 0.241240 1 O px - Vector 13 Occ=0.000000D+00 E= 8.088308D-01 - MO Center= -4.2D-01, 3.5D-03, -2.4D-02, r^2= 2.3D+00 + Vector 13 Occ=0.000000D+00 E= 8.088303D-01 + MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.694813 4 H s 30 0.690910 3 H s - 34 -0.630684 4 H s 29 -0.626737 3 H s - 4 -0.391386 1 O py 18 0.391689 2 O py - 8 0.285795 1 O py 22 -0.285628 2 O py - 20 -0.256147 2 O s 6 -0.253001 1 O s + 35 0.695462 4 H s 30 0.690256 3 H s + 34 -0.631243 4 H s 29 -0.626174 3 H s + 4 -0.391194 1 O py 18 0.391878 2 O py + 8 0.285652 1 O py 22 -0.285771 2 O py + 20 -0.256744 2 O s 6 -0.252402 1 O s - Vector 14 Occ=0.000000D+00 E= 8.228122D-01 - MO Center= -3.0D-01, -3.2D-03, -8.0D-03, r^2= 2.6D+00 + Vector 14 Occ=0.000000D+00 E= 8.228118D-01 + MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -0.669796 3 H s 35 0.665839 4 H s - 6 0.622933 1 O s 20 -0.621550 2 O s - 29 0.622413 3 H s 34 -0.618989 4 H s - 9 -0.592982 1 O pz 23 -0.576180 2 O pz - 5 0.286679 1 O pz 17 -0.267663 2 O px + 30 -0.670433 3 H s 35 0.665196 4 H s + 6 0.623183 1 O s 20 -0.621297 2 O s + 29 0.623005 3 H s 34 -0.618393 4 H s + 9 -0.593071 1 O pz 23 -0.576095 2 O pz + 5 0.286721 1 O pz 17 -0.267587 2 O px - Vector 15 Occ=0.000000D+00 E= 9.063928D-01 - MO Center= -3.3D-02, -3.1D-04, -1.6D-03, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 + MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.816504 2 O pz 9 0.802933 1 O pz - 8 0.441139 1 O py 22 0.440889 2 O py - 4 -0.421136 1 O py 18 -0.421124 2 O py - 19 -0.384610 2 O pz 5 -0.368524 1 O pz - 29 0.265986 3 H s 34 -0.265261 4 H s + 23 0.816546 2 O pz 9 0.802908 1 O pz + 8 0.441065 1 O py 22 0.440963 2 O py + 4 -0.421092 1 O py 18 -0.421169 2 O py + 19 -0.384640 2 O pz 5 -0.368513 1 O pz + 29 0.265918 3 H s 34 -0.265330 4 H s - Vector 16 Occ=0.000000D+00 E= 9.224987D-01 - MO Center= 2.1D-01, 2.3D-04, 8.8D-03, r^2= 1.6D+00 + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 + MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.647042 2 O px 21 -0.649476 2 O px - 7 -0.642137 1 O px 3 0.637719 1 O px - 2 0.154053 1 O s 16 0.152869 2 O s + 17 0.647065 2 O px 21 -0.649593 2 O px + 7 -0.642049 1 O px 3 0.637710 1 O px + 2 0.153915 1 O s 16 0.153009 2 O s Vector 17 Occ=0.000000D+00 E= 1.004325D+00 - MO Center= 9.9D-02, 1.4D-04, 3.8D-03, r^2= 1.9D+00 + MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.668875 1 O py 22 -0.669532 2 O py - 23 0.551289 2 O pz 9 -0.528031 1 O pz - 19 -0.468386 2 O pz 5 0.458303 1 O pz - 4 -0.311913 1 O py 18 0.312931 2 O py - 7 0.254023 1 O px 6 -0.244447 1 O s + 8 0.668479 1 O py 22 -0.669921 2 O py + 23 0.551880 2 O pz 9 -0.527432 1 O pz + 19 -0.468585 2 O pz 5 0.458096 1 O pz + 18 0.313220 2 O py 4 -0.311622 1 O py + 7 0.254111 1 O px 6 -0.244430 1 O s Vector 18 Occ=0.000000D+00 E= 1.021780D+00 - MO Center= -1.4D-03, -1.5D-04, 2.0D-03, r^2= 2.5D+00 + MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.825353 1 O pz 23 0.776904 2 O pz - 30 -0.634253 3 H s 35 0.633354 4 H s - 21 -0.550628 2 O px 7 0.478384 1 O px - 8 -0.415577 1 O py 22 -0.412735 2 O py - 17 0.375943 2 O px 4 0.355098 1 O py + 9 0.825644 1 O pz 23 0.776606 2 O pz + 30 -0.634296 3 H s 35 0.633306 4 H s + 21 -0.550626 2 O px 7 0.478365 1 O px + 8 -0.416016 1 O py 22 -0.412287 2 O py + 17 0.375867 2 O px 4 0.355335 1 O py - Vector 19 Occ=0.000000D+00 E= 1.079720D+00 - MO Center= 6.2D-02, 2.3D-03, -1.5D-04, r^2= 2.2D+00 + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 + MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.899103 1 O px 21 -0.834555 2 O px - 23 -0.776999 2 O pz 9 -0.693120 1 O pz - 8 0.653348 1 O py 22 0.647190 2 O py - 35 -0.627850 4 H s 30 0.622936 3 H s - 3 -0.439476 1 O px 17 0.418320 2 O px + 7 0.899188 1 O px 21 -0.834469 2 O px + 23 -0.776947 2 O pz 9 -0.693167 1 O pz + 8 0.653554 1 O py 22 0.646987 2 O py + 35 -0.627857 4 H s 30 0.622934 3 H s + 3 -0.439539 1 O px 17 0.418257 2 O px center of mass @@ -1148,16 +1721,16 @@ h2o2 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - 1 1 0 0 -0.790747 0.096089 0.096089 -0.982925 - 1 0 1 0 -0.000041 -0.000020 -0.000020 0.000000 - 1 0 0 1 -0.035704 0.004345 0.004345 -0.044394 + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 + 1 0 1 0 0.000019 0.000010 0.000010 0.000000 + 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 - 2 2 0 0 -8.290829 -5.195537 -5.195537 2.100244 - 2 1 1 0 0.095574 -0.065217 -0.065217 0.226008 - 2 1 0 1 -0.003742 0.783880 0.783880 -1.571502 - 2 0 2 0 -7.003017 -5.756046 -5.756046 4.509075 - 2 0 1 1 -2.150419 1.472350 1.472350 -5.095120 - 2 0 0 2 -8.193108 -22.858638 -22.858638 37.524167 + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 + 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 + 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 + 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 + 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 + 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 int_init: cando_txs set to always be F NWChem TDDFT Module @@ -1180,7 +1753,7 @@ h2o2 Number of AO functions : 38 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 + Schwarz screening : 0.10D-10 XC Information -------------- @@ -1206,7 +1779,7 @@ h2o2 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-04 + Davidson threshold : 0.10D-05 Memory Information ------------------ @@ -1238,13 +1811,14 @@ h2o2 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.42E+00 0.10+100 1.7 - 2 30 0 0.58E-01 0.38E-01 2.8 - 3 50 0 0.11E-01 0.21E-02 2.8 - 4 70 0 0.18E-02 0.41E-04 2.8 - 5 90 4 0.22E-03 0.57E-06 2.8 - 6 102 9 0.20E-04 0.43E-08 1.9 - 7 104 10 0.65E-05 0.55E-10 0.7 + 1 10 0 0.42E+00 0.10+100 2.7 + 2 30 0 0.58E-01 0.38E-01 4.8 + 3 50 0 0.11E-01 0.21E-02 4.8 + 4 70 0 0.18E-02 0.41E-04 4.8 + 5 90 0 0.22E-03 0.57E-06 4.8 + 6 110 4 0.20E-04 0.43E-08 4.8 + 7 122 9 0.17E-05 0.52E-10 3.1 + 8 124 10 0.46E-06 0.38E-12 1.1 ---- ------ ------ --------- --------- --------- Convergence criterion met @@ -1268,300 +1842,302 @@ h2o2 nopen = 0 variables = 261 # of vectors = 3 - tolerance = 0.10D-04 + tolerance = 0.10D-06 level shift = 0.00D+00 max iterations = 50 - max subspace = 60 + max subspace = 30 - SCF residual: 5.085857251734099E-004 + SCF residual: 6.187739709545122E-008 Iterative solution of linear equations No. of variables 261 No. of equations 3 - Maximum subspace 60 + Maximum subspace 30 Iterations 50 - Convergence 1.0D-05 - Start time 29.9 + Convergence 1.0D-07 + Start time 81.6 iter nsub residual time ---- ------ -------- --------- - 1 3 7.04D-01 30.3 - 2 6 1.34D-01 30.7 - 3 9 3.43D-02 31.1 - 4 12 2.90D-03 31.6 - 5 15 5.03D-04 32.0 - 6 18 4.75D-05 32.4 - 7 21 4.98D-06 32.8 + 1 3 7.04D-01 82.2 + 2 6 1.34D-01 82.8 + 3 9 3.43D-02 83.5 + 4 12 2.90D-03 84.1 + 5 15 5.03D-04 84.7 + 6 18 4.75D-05 85.4 + 7 21 4.98D-06 86.0 + 8 24 8.72D-07 86.6 + 9 27 9.18D-08 87.3 dft_CPHF_write: Wrote aoresponse g_rhs data to ./h2o2.aoresp_giao_b1 int_init: cando_txs set to always be F - Ground state a -151.487033074506 a.u. + Ground state a -151.487032663358 a.u. ---------------------------------------------------------------------------- - Root 1 singlet a 0.206366235 a.u. 5.6155 eV + Root 1 singlet a 0.206366066 a.u. 5.6155 eV ---------------------------------------------------------------------------- - Transition Moments X -0.03370 Y 0.00006 Z -0.00154 - Transition Moments XX 0.09946 XY 0.00291 XZ 0.00820 - Transition Moments YY 0.06418 YZ -0.06588 ZZ -0.07889 + Transition Moments X -0.03370 Y 0.00008 Z -0.00150 + Transition Moments XX 0.09947 XY 0.00290 XZ 0.00812 + Transition Moments YY 0.06418 YZ -0.06588 ZZ -0.07891 Dipole Oscillator Strength 0.00016 Electric Transition Dipole: - X -0.0337020 Y 0.0000625 Z -0.0015437 + X -0.0337020 Y 0.0000795 Z -0.0014984 Magnetic Transition Dipole (Length): - X 0.1607863 Y -0.0001492 Z 0.0073535 + X 0.1607866 Y 0.0000875 Z 0.0073460 Magnetic Transition Dipole * 1/c : - X 0.0011733 Y -0.0000011 Z 0.0000537 - Rotatory Strength (1E-40 esu**2cm**2): -2.5600765 + X 0.0011733 Y 0.0000006 Z 0.0000536 + Rotatory Strength (1E-40 esu**2cm**2): -2.5599043 GIAO Magnetic Trans. Dipole: - X 0.1582292 Y -0.0000304 Z 0.0072013 + X 0.1582293 Y 0.0000642 Z 0.0072124 GIAO Magnetic Trans. Dipole * 1/c: - X 0.0011547 Y -0.0000002 Z 0.0000526 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -2.5193335 + X 0.0011547 Y 0.0000005 Z 0.0000526 + GIAO Rotatory Str.(1E-40 esu**2cm**2): -2.5191786 Occ. 9 a --- Virt. 10 a 0.98798 X Occ. 9 a --- Virt. 10 a -0.05554 Y Occ. 9 a --- Virt. 12 a -0.16000 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.243318121 a.u. 6.6210 eV + Root 2 singlet a 0.243317855 a.u. 6.6210 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00694 Y 0.04148 Z 0.15434 - Transition Moments XX 0.00090 XY -0.04304 XZ -0.00810 - Transition Moments YY 0.00017 YZ -0.00244 ZZ -0.00053 + Transition Moments X -0.00690 Y 0.04148 Z 0.15435 + Transition Moments XX 0.00081 XY -0.04305 XZ -0.00811 + Transition Moments YY 0.00008 YZ -0.00231 ZZ -0.00042 Dipole Oscillator Strength 0.00415 Electric Transition Dipole: - X -0.0069413 Y 0.0414824 Z 0.1543407 + X -0.0069031 Y 0.0414805 Z 0.1543479 Magnetic Transition Dipole (Length): - X 0.0004308 Y 0.2356973 Z -0.0063840 + X 0.0004000 Y 0.2356956 Z -0.0063783 Magnetic Transition Dipole * 1/c : - X 0.0000031 Y 0.0017200 Z -0.0000466 - Rotatory Strength (1E-40 esu**2cm**2): 4.1435888 + X 0.0000029 Y 0.0017200 Z -0.0000465 + Rotatory Strength (1E-40 esu**2cm**2): 4.1438490 GIAO Magnetic Trans. Dipole: - X 0.0000434 Y 0.2371292 Z 0.0044300 + X -0.0001024 Y 0.2371276 Z 0.0044304 GIAO Magnetic Trans. Dipole * 1/c: - X 0.0000003 Y 0.0017304 Z 0.0000323 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 4.9597365 + X -0.0000007 Y 0.0017304 Z 0.0000323 + GIAO Rotatory Str.(1E-40 esu**2cm**2): 4.9600114 Occ. 7 a --- Virt. 10 a 0.15315 X Occ. 8 a --- Virt. 10 a -0.97463 X Occ. 8 a --- Virt. 10 a 0.05174 Y Occ. 8 a --- Virt. 12 a 0.15756 X ---------------------------------------------------------------------------- - Root 3 singlet a 0.297716144 a.u. 8.1013 eV + Root 3 singlet a 0.297717475 a.u. 8.1013 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00618 Y 0.04064 Z -0.14472 - Transition Moments XX -0.05516 XY -0.25779 XZ 0.62273 - Transition Moments YY -0.00026 YZ -0.01093 ZZ 0.05553 + Transition Moments X 0.00626 Y 0.04064 Z -0.14472 + Transition Moments XX -0.05521 XY -0.25778 XZ 0.62273 + Transition Moments YY -0.00003 YZ -0.01134 ZZ 0.05558 Dipole Oscillator Strength 0.00449 Electric Transition Dipole: - X 0.0061775 Y 0.0406392 Z -0.1447201 + X 0.0062602 Y 0.0406393 Z -0.1447165 Magnetic Transition Dipole (Length): - X -0.0079755 Y 0.2936549 Z 0.1713522 + X -0.0077741 Y 0.2936568 Z 0.1713610 Magnetic Transition Dipole * 1/c : - X -0.0000582 Y 0.0021429 Z 0.0012504 - Rotatory Strength (1E-40 esu**2cm**2): -6.0880965 + X -0.0000567 Y 0.0021429 Z 0.0012505 + Rotatory Strength (1E-40 esu**2cm**2): -6.0880702 GIAO Magnetic Trans. Dipole: - X -0.0050835 Y 0.2622451 Z 0.1080217 + X -0.0049292 Y 0.2622484 Z 0.1080306 GIAO Magnetic Trans. Dipole * 1/c: - X -0.0000371 Y 0.0019137 Z 0.0007883 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -2.3605150 + X -0.0000360 Y 0.0019137 Z 0.0007883 + GIAO Rotatory Str.(1E-40 esu**2cm**2): -2.3606005 Occ. 7 a --- Virt. 12 a -0.08227 X Occ. 8 a --- Virt. 12 a 0.18583 X Occ. 9 a --- Virt. 11 a -0.97661 X ---------------------------------------------------------------------------- - Root 4 singlet a 0.321793940 a.u. 8.7565 eV + Root 4 singlet a 0.321795037 a.u. 8.7565 eV ---------------------------------------------------------------------------- - Transition Moments X -0.13354 Y -0.00023 Z -0.00556 - Transition Moments XX 0.09597 XY -0.01914 XZ 0.00189 - Transition Moments YY -0.29792 YZ 0.44162 ZZ 0.03395 + Transition Moments X -0.13353 Y -0.00014 Z -0.00568 + Transition Moments XX 0.09594 XY -0.01934 XZ 0.00230 + Transition Moments YY -0.29792 YZ 0.44162 ZZ 0.03398 Dipole Oscillator Strength 0.00383 Electric Transition Dipole: - X -0.1335399 Y -0.0002308 Z -0.0055619 + X -0.1335342 Y -0.0001387 Z -0.0056820 Magnetic Transition Dipole (Length): - X -0.2508070 Y -0.0002618 Z -0.0112635 + X -0.2508121 Y -0.0000775 Z -0.0111761 Magnetic Transition Dipole * 1/c : - X -0.0018302 Y -0.0000019 Z -0.0000822 - Rotatory Strength (1E-40 esu**2cm**2): 15.8198095 + X -0.0018303 Y -0.0000006 Z -0.0000816 + Rotatory Strength (1E-40 esu**2cm**2): 15.8198331 GIAO Magnetic Trans. Dipole: - X -0.2085608 Y -0.0003008 Z -0.0094193 + X -0.2085677 Y -0.0001004 Z -0.0092785 GIAO Magnetic Trans. Dipole * 1/c: - X -0.0015219 Y -0.0000022 Z -0.0000687 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 13.1552522 + X -0.0015220 Y -0.0000007 Z -0.0000677 + GIAO Rotatory Str.(1E-40 esu**2cm**2): 13.1552560 Occ. 6 a --- Virt. 12 a -0.05138 X Occ. 7 a --- Virt. 11 a 0.08496 X - Occ. 8 a --- Virt. 11 a -0.79964 X + Occ. 8 a --- Virt. 11 a -0.79965 X Occ. 9 a --- Virt. 10 a 0.09887 X Occ. 9 a --- Virt. 12 a 0.58169 X ---------------------------------------------------------------------------- - Root 5 singlet a 0.354928638 a.u. 9.6581 eV + Root 5 singlet a 0.354929750 a.u. 9.6581 eV ---------------------------------------------------------------------------- - Transition Moments X -0.25382 Y 0.00001 Z -0.01079 - Transition Moments XX 0.27885 XY 0.03919 XZ 0.00339 - Transition Moments YY 0.53314 YZ -0.88743 ZZ 0.20892 + Transition Moments X 0.25381 Y -0.00027 Z 0.01097 + Transition Moments XX -0.27884 XY -0.03906 XZ -0.00358 + Transition Moments YY -0.53314 YZ 0.88743 ZZ -0.20893 Dipole Oscillator Strength 0.01527 Electric Transition Dipole: - X -0.2538187 Y 0.0000149 Z -0.0107903 + X 0.2538110 Y -0.0002705 Z 0.0109707 Magnetic Transition Dipole (Length): - X 0.3500354 Y -0.0004775 Z 0.0156567 + X -0.3500429 Y 0.0004089 Z -0.0155132 Magnetic Transition Dipole * 1/c : - X 0.0025543 Y -0.0000035 Z 0.0001143 - Rotatory Strength (1E-40 esu**2cm**2): -41.9661058 + X -0.0025544 Y 0.0000030 Z -0.0001132 + Rotatory Strength (1E-40 esu**2cm**2): -41.9663662 GIAO Magnetic Trans. Dipole: - X 0.3762256 Y -0.0005866 Z 0.0167154 + X -0.3762310 Y 0.0004538 Z -0.0166558 GIAO Magnetic Trans. Dipole * 1/c: - X 0.0027455 Y -0.0000043 Z 0.0001220 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -45.1055149 + X -0.0027455 Y 0.0000033 Z -0.0001215 + GIAO Rotatory Str.(1E-40 esu**2cm**2): -45.1059443 - Occ. 7 a --- Virt. 11 a 0.09981 X - Occ. 8 a --- Virt. 11 a 0.59779 X - Occ. 9 a --- Virt. 10 a 0.12398 X - Occ. 9 a --- Virt. 12 a 0.78422 X + Occ. 7 a --- Virt. 11 a -0.09981 X + Occ. 8 a --- Virt. 11 a -0.59779 X + Occ. 9 a --- Virt. 10 a -0.12398 X + Occ. 9 a --- Virt. 12 a -0.78422 X ---------------------------------------------------------------------------- - Root 6 singlet a 0.374515305 a.u. 10.1911 eV + Root 6 singlet a 0.374514394 a.u. 10.1911 eV ---------------------------------------------------------------------------- - Transition Moments X 0.02427 Y -0.05092 Z -0.54566 - Transition Moments XX 0.02767 XY 0.08326 XZ -0.31167 - Transition Moments YY -0.00021 YZ 0.00407 ZZ -0.02716 - Dipole Oscillator Strength 0.07514 + Transition Moments X -0.02419 Y 0.05091 Z 0.54567 + Transition Moments XX -0.02775 XY -0.08327 XZ 0.31164 + Transition Moments YY -0.00003 YZ -0.00372 ZZ 0.02739 + Dipole Oscillator Strength 0.07513 Electric Transition Dipole: - X 0.0242713 Y -0.0509201 Z -0.5456635 + X -0.0241918 Y 0.0509113 Z 0.5456657 Magnetic Transition Dipole (Length): - X 0.0009656 Y 0.3432400 Z -0.0029415 + X -0.0007649 Y -0.3432487 Z 0.0029572 Magnetic Transition Dipole * 1/c : - X 0.0000070 Y 0.0025047 Z -0.0000215 - Rotatory Strength (1E-40 esu**2cm**2): -7.4721903 + X -0.0000056 Y -0.0025048 Z 0.0000216 + Rotatory Strength (1E-40 esu**2cm**2): -7.4692643 GIAO Magnetic Trans. Dipole: - X 0.0007525 Y 0.3521270 Z 0.0037968 + X -0.0005358 Y -0.3521372 Z -0.0037810 GIAO Magnetic Trans. Dipole * 1/c: - X 0.0000055 Y 0.0025696 Z 0.0000277 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -9.4214350 + X -0.0000039 Y -0.0025697 Z -0.0000276 + GIAO Rotatory Str.(1E-40 esu**2cm**2): -9.4186637 - Occ. 5 a --- Virt. 10 a -0.42873 X - Occ. 5 a --- Virt. 12 a 0.13475 X - Occ. 7 a --- Virt. 10 a 0.87909 X - Occ. 7 a --- Virt. 10 a -0.05603 Y - Occ. 7 a --- Virt. 12 a -0.06942 X - Occ. 8 a --- Virt. 10 a 0.12871 X - Occ. 8 a --- Virt. 12 a 0.05340 X + Occ. 5 a --- Virt. 10 a 0.42873 X + Occ. 5 a --- Virt. 12 a -0.13475 X + Occ. 7 a --- Virt. 10 a -0.87910 X + Occ. 7 a --- Virt. 10 a 0.05603 Y + Occ. 7 a --- Virt. 12 a 0.06943 X + Occ. 8 a --- Virt. 10 a -0.12870 X + Occ. 8 a --- Virt. 12 a -0.05337 X ---------------------------------------------------------------------------- - Root 7 singlet a 0.379860200 a.u. 10.3365 eV + Root 7 singlet a 0.379861231 a.u. 10.3366 eV ---------------------------------------------------------------------------- - Transition Moments X 0.01259 Y 0.38389 Z -0.29709 - Transition Moments XX -0.03780 XY -0.29938 XZ 0.43286 - Transition Moments YY 0.00121 YZ -0.01485 ZZ 0.03923 + Transition Moments X -0.01296 Y -0.38389 Z 0.29705 + Transition Moments XX 0.03820 XY 0.29943 XZ -0.43286 + Transition Moments YY -0.00048 YZ 0.01378 ZZ -0.03900 Dipole Oscillator Strength 0.05971 Electric Transition Dipole: - X 0.0125950 Y 0.3838891 Z -0.2970857 + X -0.0129614 Y -0.3838883 Z 0.2970541 Magnetic Transition Dipole (Length): - X 0.0045888 Y 0.2073482 Z -0.0948092 + X -0.0041777 Y -0.2073427 Z 0.0948291 Magnetic Transition Dipole * 1/c : - X 0.0000335 Y 0.0015131 Z -0.0006919 - Rotatory Strength (1E-40 esu**2cm**2): 50.8334232 + X -0.0000305 Y -0.0015131 Z 0.0006920 + Rotatory Strength (1E-40 esu**2cm**2): 50.8319982 GIAO Magnetic Trans. Dipole: - X 0.0025346 Y 0.2497438 Z -0.0488205 + X -0.0021157 Y -0.2497383 Z 0.0488422 GIAO Magnetic Trans. Dipole * 1/c: - X 0.0000185 Y 0.0018225 Z -0.0003563 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 52.0529420 + X -0.0000154 Y -0.0018224 Z 0.0003564 + GIAO Rotatory Str.(1E-40 esu**2cm**2): 52.0520600 - Occ. 7 a --- Virt. 10 a 0.08245 X - Occ. 8 a --- Virt. 10 a -0.14219 X - Occ. 8 a --- Virt. 12 a -0.96493 X - Occ. 9 a --- Virt. 11 a -0.19269 X + Occ. 7 a --- Virt. 10 a -0.08243 X + Occ. 8 a --- Virt. 10 a 0.14219 X + Occ. 8 a --- Virt. 12 a 0.96493 X + Occ. 9 a --- Virt. 11 a 0.19269 X ---------------------------------------------------------------------------- - Root 8 singlet a 0.411461794 a.u. 11.1964 eV + Root 8 singlet a 0.411461111 a.u. 11.1964 eV ---------------------------------------------------------------------------- - Transition Moments X -0.12694 Y 0.00014 Z -0.00645 - Transition Moments XX 0.15346 XY 0.02043 XZ 0.02779 - Transition Moments YY 0.33572 YZ -0.45965 ZZ -0.47651 + Transition Moments X 0.12695 Y -0.00016 Z 0.00609 + Transition Moments XX -0.15344 XY -0.02039 XZ -0.02794 + Transition Moments YY -0.33571 YZ 0.45965 ZZ 0.47649 Dipole Oscillator Strength 0.00443 Electric Transition Dipole: - X -0.1269448 Y 0.0001394 Z -0.0064523 + X 0.1269541 Y -0.0001604 Z 0.0060934 Magnetic Transition Dipole (Length): - X -0.3742586 Y 0.0005538 Z -0.0166049 + X 0.3742630 Y -0.0004376 Z 0.0166002 Magnetic Transition Dipole * 1/c : - X -0.0027311 Y 0.0000040 Z -0.0001212 - Rotatory Strength (1E-40 esu**2cm**2): 22.4493429 + X 0.0027311 Y -0.0000032 Z 0.0001211 + Rotatory Strength (1E-40 esu**2cm**2): 22.4484267 GIAO Magnetic Trans. Dipole: - X -0.3966049 Y 0.0005447 Z -0.0175833 + X 0.3966087 Y -0.0004359 Z 0.0175811 GIAO Magnetic Trans. Dipole * 1/c: - X -0.0028942 Y 0.0000040 Z -0.0001283 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 23.7897088 + X 0.0028942 Y -0.0000032 Z 0.0001283 + GIAO Rotatory Str.(1E-40 esu**2cm**2): 23.7886987 - Occ. 6 a --- Virt. 10 a 0.97885 X - Occ. 6 a --- Virt. 12 a -0.11614 X - Occ. 7 a --- Virt. 11 a 0.15736 X + Occ. 6 a --- Virt. 10 a -0.97885 X + Occ. 6 a --- Virt. 12 a 0.11614 X + Occ. 7 a --- Virt. 11 a -0.15734 X ---------------------------------------------------------------------------- - Root 9 singlet a 0.434874439 a.u. 11.8335 eV + Root 9 singlet a 0.434876215 a.u. 11.8336 eV ---------------------------------------------------------------------------- - Transition Moments X -0.22059 Y 0.00030 Z -0.00983 - Transition Moments XX 0.12753 XY 0.00115 XZ 0.01804 - Transition Moments YY 0.03661 YZ -0.02958 ZZ -0.27661 + Transition Moments X 0.22059 Y -0.00031 Z 0.00988 + Transition Moments XX -0.12752 XY -0.00110 XZ -0.01815 + Transition Moments YY -0.03661 YZ 0.02959 ZZ 0.27661 Dipole Oscillator Strength 0.01414 Electric Transition Dipole: - X -0.2205930 Y 0.0002993 Z -0.0098267 + X 0.2205920 Y -0.0003132 Z 0.0098784 Magnetic Transition Dipole (Length): - X 0.2052588 Y 0.0000837 Z 0.0090423 + X -0.2052500 Y -0.0002180 Z -0.0090698 Magnetic Transition Dipole * 1/c : - X 0.0014978 Y 0.0000006 Z 0.0000660 - Rotatory Strength (1E-40 esu**2cm**2): -21.3886259 + X -0.0014978 Y -0.0000016 Z -0.0000662 + Rotatory Strength (1E-40 esu**2cm**2): -21.3879357 GIAO Magnetic Trans. Dipole: - X 0.1770516 Y 0.0000148 Z 0.0078039 + X -0.1770445 Y -0.0001893 Z -0.0078410 GIAO Magnetic Trans. Dipole * 1/c: - X 0.0012920 Y 0.0000001 Z 0.0000569 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -18.4493728 + X -0.0012920 Y -0.0000014 Z -0.0000572 + GIAO Rotatory Str.(1E-40 esu**2cm**2): -18.4488826 - Occ. 5 a --- Virt. 11 a 0.05511 X - Occ. 6 a --- Virt. 10 a -0.15721 X - Occ. 7 a --- Virt. 11 a 0.97572 X - Occ. 9 a --- Virt. 12 a -0.12258 X + Occ. 5 a --- Virt. 11 a -0.05512 X + Occ. 6 a --- Virt. 10 a 0.15719 X + Occ. 7 a --- Virt. 11 a -0.97572 X + Occ. 9 a --- Virt. 12 a 0.12259 X ---------------------------------------------------------------------------- - Root 10 singlet a 0.472739610 a.u. 12.8639 eV + Root 10 singlet a 0.472741313 a.u. 12.8640 eV ---------------------------------------------------------------------------- - Transition Moments X -0.01357 Y 0.10461 Z 0.30507 - Transition Moments XX -0.01043 XY -0.09612 XZ 0.11845 - Transition Moments YY 0.00057 YZ -0.00462 ZZ 0.01051 + Transition Moments X 0.01347 Y -0.10461 Z -0.30509 + Transition Moments XX 0.01049 XY 0.09612 XZ -0.11844 + Transition Moments YY -0.00044 YZ 0.00452 ZZ -0.01062 Dipole Oscillator Strength 0.03284 Electric Transition Dipole: - X -0.0135732 Y 0.1046149 Z 0.3050710 + X 0.0134730 Y -0.1046115 Z -0.3050871 Magnetic Transition Dipole (Length): - X -0.0018622 Y 0.2241682 Z 0.0462163 + X 0.0019149 Y -0.2241654 Z -0.0462122 Magnetic Transition Dipole * 1/c : - X -0.0000136 Y 0.0016358 Z 0.0003373 - Rotatory Strength (1E-40 esu**2cm**2): 17.7152382 + X 0.0000140 Y -0.0016358 Z -0.0003372 + Rotatory Strength (1E-40 esu**2cm**2): 17.7147502 GIAO Magnetic Trans. Dipole: - X -0.0007616 Y 0.1721559 Z 0.0182535 + X 0.0007231 Y -0.1721553 Z -0.0182541 GIAO Magnetic Trans. Dipole * 1/c: - X -0.0000056 Y 0.0012563 Z 0.0001332 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 11.1211057 + X 0.0000053 Y -0.0012563 Z -0.0001332 + GIAO Rotatory Str.(1E-40 esu**2cm**2): 11.1207487 - Occ. 5 a --- Virt. 10 a -0.31188 X - Occ. 5 a --- Virt. 12 a -0.06832 X - Occ. 7 a --- Virt. 10 a -0.21217 X - Occ. 7 a --- Virt. 12 a -0.91849 X - Occ. 9 a --- Virt. 11 a 0.06292 X + Occ. 5 a --- Virt. 10 a 0.31188 X + Occ. 5 a --- Virt. 12 a 0.06832 X + Occ. 7 a --- Virt. 10 a 0.21217 X + Occ. 7 a --- Virt. 12 a 0.91849 X + Occ. 9 a --- Virt. 11 a -0.06292 X Target root = 1 Target symmetry = none - Ground state energy = -151.487033074506 - Excitation energy = 0.206366234544 - Excited state energy = -151.280666839962 + Ground state energy = -151.487032663358 + Excitation energy = 0.206366065558 + Excited state energy = -151.280666597800 - Task times cpu: 20.3s wall: 20.4s + Task times cpu: 39.1s wall: 39.1s NWChem Input Module @@ -1578,24 +2154,24 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3422 3422 9.68e+05 1.09e+05 3.97e+05 1690 0 3142 -number of processes/call 1.04e+00 1.31e+00 1.10e+00 0.00e+00 0.00e+00 -bytes total: 5.62e+08 5.95e+07 2.50e+08 5.78e+03 0.00e+00 2.51e+04 -bytes remote: 9.52e+06 6.16e+06 6.04e+07 0.00e+00 0.00e+00 0.00e+00 +calls: 6992 6992 2.10e+06 8.21e+05 8.08e+05 4232 0 5184 +number of processes/call 1.03e+00 1.08e+00 1.13e+00 0.00e+00 0.00e+00 +bytes total: 1.08e+09 1.09e+08 5.59e+08 5.78e+03 0.00e+00 4.15e+04 +bytes remote: 2.24e+07 1.34e+07 1.57e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 20086376 bytes MA_summarize_allocated_blocks: starting scan ... -heap block 'schwarz: shells', handle 82, address 0xc316d50: +heap block 'schwarz: shells', handle 66, address 0xdaf4e10: type of elements: integer number of elements: 11 - address of client space: 0xc316dc0 - index for client space: 7280881 + address of client space: 0xdaf4e80 + index for client space: 10392041 total number of bytes: 208 -heap block 'schwarz: atoms', handle 81, address 0xc316cb8: +heap block 'schwarz: atoms', handle 65, address 0xdaf4d78: type of elements: integer number of elements: 1 - address of client space: 0xc316d40 - index for client space: 7280865 + address of client space: 0xdaf4e00 + index for client space: 10392025 total number of bytes: 152 MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks MA usage statistics: @@ -1606,9 +2182,9 @@ MA usage statistics: current number of blocks 2 0 maximum number of blocks 23 61 current total bytes 360 0 - maximum total bytes 1577704 22511560 - maximum total K-bytes 1578 22512 - maximum total M-bytes 2 23 + maximum total bytes 2855776 22511544 + maximum total K-bytes 2856 22512 + maximum total M-bytes 3 23 CITATION @@ -1645,4 +2221,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 31.9s wall: 32.9s + Total times cpu: 87.2s wall: 87.3s