~ubuntu-branches/ubuntu/vivid/psicode/vivid

Viewing changes to tests/scf-opt-numer/output.ref

Committer: Bazaar Package Importer
Author(s): Michael Banck
Date: 2008-06-07 16:49:57 UTC
mfrom: (2.1.2 hardy)
Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn

Tags: 3.3.0-3

http://bugs.debian.org/464867

* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

files added:
bin/install-sh

configure.ac

debian/TODO

debian/patches/00list

debian/patches/01_DESTDIR.dpatch

debian/patches/02_FHS.dpatch

debian/patches/03_debian_docdir.dpatch

debian/patches/04_man.dpatch

debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch

debian/patches/07_464867_move_executables.dpatch

debian/watch

doc/progman/svn.eps.in

doc/progman/svn.fig

doc/progman/svn.tex

doc/userman/prsty.bst.in

src/bin/ccdensity/G.c

src/bin/ccdensity/G_norm.c

src/bin/ccdensity/ael.c

src/bin/ccdensity/get_rho_params.c

src/bin/ccdensity/get_td_params.c

src/bin/ccdensity/ltdensity.c

src/bin/ccdensity/ltdensity_intermediates.c

src/bin/ccdensity/norm.c

src/bin/ccdensity/oscillator_strength.c

src/bin/ccdensity/rotational_strength.c

src/bin/ccdensity/rtdensity.c

src/bin/ccdensity/setup_LR.c

src/bin/ccdensity/sort_ltd_rohf.c

src/bin/ccdensity/sort_ltd_uhf.c

src/bin/ccdensity/sort_rtd_rohf.c

src/bin/ccdensity/sort_rtd_uhf.c

src/bin/ccdensity/td_cleanup.c

src/bin/ccdensity/td_print.c

src/bin/ccdensity/td_setup.c

src/bin/ccdensity/tdensity.c

src/bin/ccdensity/transL.c

src/bin/ccdensity/transdip.c

src/bin/ccdensity/transp.c

src/bin/ccdensity/x_Gabcd.c

src/bin/ccdensity/x_Gciab.c

src/bin/ccdensity/x_Gciab_uhf.c

src/bin/ccdensity/x_Gibja.c

src/bin/ccdensity/x_Gibja_uhf.c

src/bin/ccdensity/x_Gijab.c

src/bin/ccdensity/x_Gijab_ROHF.c

src/bin/ccdensity/x_Gijab_uhf.c

src/bin/ccdensity/x_Gijka.c

src/bin/ccdensity/x_Gijka_uhf.c

src/bin/ccdensity/x_Gijkl.c

src/bin/ccdensity/x_V.c

src/bin/ccdensity/x_oe_intermediates.c

src/bin/ccdensity/x_oe_intermediates_rhf.c

src/bin/ccdensity/x_onepdm.c

src/bin/ccdensity/x_onepdm_uhf.c

src/bin/ccdensity/x_te_intermediates.c

src/bin/ccdensity/x_te_intermediates_rhf.c

src/bin/ccdensity/x_xi1.c

src/bin/ccdensity/x_xi1_connected.c

src/bin/ccdensity/x_xi1_rhf.c

src/bin/ccdensity/x_xi1_uhf.c

src/bin/ccdensity/x_xi2.c

src/bin/ccdensity/x_xi2_rhf.c

src/bin/ccdensity/x_xi2_uhf.c

src/bin/ccdensity/x_xi_check.c

src/bin/ccdensity/x_xi_intermediates.c

src/bin/ccdensity/zero_pdm.c

src/bin/ccenergy/FT2_cc2.c

src/bin/ccenergy/cc2_Wabei.c

src/bin/ccenergy/cc2_WabeiT2.c

src/bin/ccenergy/cc2_WabijT2.c

src/bin/ccenergy/cc2_Wmbij.c

src/bin/ccenergy/cc2_WmbijT2.c

src/bin/ccenergy/cc2_Wmnij.c

src/bin/ccenergy/cc2_faeT2.c

src/bin/ccenergy/cc2_fmiT2.c

src/bin/ccenergy/cc2_t2.c

src/bin/ccenergy/cc3.c

src/bin/ccenergy/cc3_RHF.c

src/bin/ccenergy/cc3_UHF.c

src/bin/ccenergy/cc3_Wabei.c

src/bin/ccenergy/cc3_Wamef.c

src/bin/ccenergy/cc3_Wmbij.c

src/bin/ccenergy/cc3_Wmnie.c

src/bin/ccenergy/cc3_Wmnij.c

src/bin/ccenergy/denom.c

src/bin/ccenergy/init_3d_array.c

src/bin/ccenergy/pair_energies.c

src/bin/ccenergy/purge_HET1.c

src/bin/cceom/cc2_hbar_extra.c

src/bin/cceom/cc2_sigma.c

src/bin/cceom/cc3_HC1.c

src/bin/cceom/cc3_HC1ET1.c

src/bin/cceom/cc3_sigma_RHF.c

src/bin/cceom/cc3_sigma_UHF.c

src/bin/cceom/follow_root.c

src/bin/cceom/norm_HC1.c

src/bin/cceom/restart_with_root.c

src/bin/cceom/sigmaCC3.c

src/bin/cceom/sigmaCC3_RHF.c

src/bin/cceom/sigma_full.c

src/bin/cchbar/Fai.c

src/bin/cchbar/HET1_Wabef.c

src/bin/cchbar/Wabei_RHF.c

src/bin/cchbar/Wabei_RHF_FT2_a.c

src/bin/cchbar/Wabij.c

src/bin/cchbar/cc2_Wabei.c

src/bin/cchbar/cc2_Wmbej.c

src/bin/cchbar/cc2_Wmbij.c

src/bin/cchbar/cc2_Zmbej.c

src/bin/cchbar/cc3_HET1.c

src/bin/cchbar/norm_HET1.c

src/bin/cchbar/reference.c

src/bin/cchbar/status.c

src/bin/cclambda/L3_AAA.c

src/bin/cclambda/L3_AAB.c

src/bin/cclambda/Lamp_write.c

src/bin/cclambda/c_clean.c

src/bin/cclambda/cc2_Gai.c

src/bin/cclambda/cc2_L1.c

src/bin/cclambda/cc2_L2.c

src/bin/cclambda/cc2_WmnieL2.c

src/bin/cclambda/cc2_faeL2.c

src/bin/cclambda/cc2_fmiL2.c

src/bin/cclambda/cc2_hbar_extra.c

src/bin/cclambda/cc3_l3l1.c

src/bin/cclambda/cc3_l3l2.c

src/bin/cclambda/cc3_t3l1.c

src/bin/cclambda/cc3_t3x.c

src/bin/cclambda/cc3_t3z.c

src/bin/cclambda/hbar_extra.c

src/bin/cclambda/ortho_Rs.c

src/bin/cclambda/projections.c

src/bin/cclambda/spinad_amps.c

src/bin/cclambda/status.c

src/bin/ccresponse/amp_write.c

src/bin/ccresponse/cc2_LHX1Y1.c

src/bin/ccresponse/cc2_LHX1Y2.c

src/bin/ccresponse/cc2_X1.c

src/bin/ccresponse/cc2_X2.c

src/bin/ccresponse/cc2_hbar_extra.c

src/bin/ccresponse/cc2_sort_X.c

src/bin/ccresponse/lambda_residuals.c

src/bin/ccresponse/linresp.c

src/bin/ccresponse/optrot.c

src/bin/ccresponse/pertbar.c

src/bin/ccresponse/polar.c

src/bin/ccresponse/sort_pert.c

src/bin/ccresponse/transpert.c

src/bin/ccsort/Local.h

src/bin/ccsort/build_B_RHF.c

src/bin/ccsort/build_F_RHF.c

src/bin/ccsort/build_abcd_packed.c

src/bin/ccsort/cc_memcheck.c

src/bin/ccsort/cphf_B.c

src/bin/ccsort/cphf_F.c

src/bin/ccsort/domain_print.c

src/bin/ccsort/file_build_multipass.c

src/bin/ccsort/file_build_presort.c

src/bin/ccsort/idx_permute_multipass.c

src/bin/ccsort/idx_permute_presort.c

src/bin/ccsort/local.c

src/bin/ccsort/local_magnetic.c

src/bin/ccsort/local_polar.c

src/bin/ccsort/sort_pert.c

src/bin/ccsort/transform_two_rhf.c

src/bin/ccsort/transpert.c

src/bin/cints/Default_Deriv1/oe_deriv1_ints.cc

src/bin/cints/Default_Deriv1/te_deriv1_ints.cc

src/bin/cints/GIAO_Deriv

src/bin/cints/GIAO_Deriv/giao_deriv.cc

src/bin/cints/GIAO_Deriv/giao_deriv.h

src/bin/cints/GIAO_Deriv/giao_oe_deriv.cc

src/bin/cints/GIAO_Deriv/giao_oe_deriv.h

src/bin/cints/GIAO_Deriv/giao_te_deriv.cc

src/bin/cints/GIAO_Deriv/giao_te_deriv.h

src/bin/cints/Tools/cdsalc.cc

src/bin/cints/Tools/cdsalc.h

src/bin/cints/Tools/compute_eri.cc

src/bin/cints/Tools/compute_eri.h

src/bin/cints/Tools/quartet_permutations.cc

src/bin/cphf/cphf_B.c

src/bin/cphf/zval_to_symbol.c

src/bin/dboc/ci_overlap.cc

src/bin/dboc/ci_overlap.h

src/bin/dboc/dets.h

src/bin/dboc/hfwfn.cc

src/bin/dboc/hfwfn.h

src/bin/dboc/stringblocks.cc

src/bin/dboc/stringblocks.h

src/bin/detcas/test_bfgs.c

src/bin/detci/calc_pt_block.c

src/bin/giao

src/bin/giao/Makefile.in

src/bin/giao/giao.cc

src/bin/input/build_cdsalc.c

src/bin/input/correlate.c

src/bin/intder

src/bin/intder/3dmatrix.cc

src/bin/intder/3dmatrix.h

src/bin/intder/INTDER2000.spec.pdf

src/bin/intder/Makefile.in

src/bin/intder/README

src/bin/intder/TODO

src/bin/intder/atom.cc

src/bin/intder/atom.h

src/bin/intder/bmat.cc

src/bin/intder/bmat.h

src/bin/intder/cartesian.cc

src/bin/intder/cartesian.h

src/bin/intder/deriv_io.cc

src/bin/intder/displacements.cc

src/bin/intder/displacements.h

src/bin/intder/globals.h

src/bin/intder/h_compute.cc

src/bin/intder/intco.cc

src/bin/intder/intco.h

src/bin/intder/intder.1

src/bin/intder/intder.cc

src/bin/intder/intder2000.f

src/bin/intder/misc.cc

src/bin/intder/molecule.cc

src/bin/intder/molecule.h

src/bin/intder/params.cc

src/bin/intder/params.h

src/bin/intder/read_geom.cc

src/bin/intder/tests.tar

src/bin/intder/transform.cc

src/bin/intder/transform.h

src/bin/mp2/Iab.c

src/bin/mp2/Iai.c

src/bin/mp2/Iia.c

src/bin/mp2/Iij.c

src/bin/mp2/Zvector.c

src/bin/mp2/amps.c

src/bin/mp2/build_A.c

src/bin/mp2/build_X.c

src/bin/mp2/check_energy.c

src/bin/mp2/deanti.c

src/bin/mp2/dipole.c

src/bin/mp2/fold.c

src/bin/mp2/lag.c

src/bin/mp2/relax_I.c

src/bin/mp2/relax_opdm.c

src/bin/mp2/sort_I.c

src/bin/mp2/sort_amps.c

src/bin/mp2/sort_opdm.c

src/bin/mp2/sort_twopdm.c

src/bin/mp2/twopdm.c

src/bin/mp2/write_data.c

src/bin/oeprop/get_opdm_lbl.c

src/bin/optking/README

src/bin/optking/README_PARALLEL.txt

src/bin/optking/README_PARALLEL2.txt

src/bin/optking/disp_freq_energy_cart.cc

src/bin/optking/disp_freq_grad_cart.cc

src/bin/optking/freq_energy_cart.cc

src/bin/optking/freq_grad_cart.cc

src/bin/optking/make_disp_cart.cc

src/bin/optking/read_constraints.cc

src/bin/transqt/semicanonical.c

src/bin/transqt2

src/bin/transqt2/MOInfo.h

src/bin/transqt2/Makefile.in

src/bin/transqt2/Params.h

src/bin/transqt2/cache.c

src/bin/transqt2/file_build_presort.c

src/bin/transqt2/get_moinfo.c

src/bin/transqt2/get_params.c

src/bin/transqt2/globals.h

src/bin/transqt2/idx_error.c

src/bin/transqt2/idx_permute_presort.c

src/bin/transqt2/semicanonical.c

src/bin/transqt2/transone.c

src/bin/transqt2/transqt.c

src/bin/transqt2/transtwo_rhf.c

src/bin/transqt2/transtwo_uhf.c

src/lib/libchkpt/cdsalc2cd.c

src/lib/libchkpt/cdsalcpi.c

src/lib/libchkpt/disp_irrep.c

src/lib/libchkpt/e_labeled.c

src/lib/libchkpt/exist.c

src/lib/libchkpt/override_occ.c

src/lib/libdpd/3d_sort.c

src/lib/libdpd/T3_AAA.c

src/lib/libdpd/T3_AAB.c

src/lib/libdpd/T3_RHF.c

src/lib/libdpd/T3_RHF_ic.c

src/lib/libdpd/cc3_sigma_RHF.c

src/lib/libdpd/cc3_sigma_RHF_ic.c

src/lib/libdpd/cc3_sigma_UHF.c

src/lib/libint/constants.h

src/lib/libqt/3d_array.c

src/lib/libqt/cc_excited.c

src/lib/libqt/cc_wfn.c

src/lib/libqt/ci_wfn.c

tests/README-NEW-TESTS

tests/casscf-fzc-sp

tests/casscf-fzc-sp/Makefile.in

tests/casscf-fzc-sp/input.dat

tests/casscf-fzc-sp/output.ref

tests/casscf-fzc-sp/psi.file14.ref

tests/casscf-sa-sp

tests/casscf-sa-sp/Makefile.in

tests/casscf-sa-sp/input.dat

tests/casscf-sa-sp/output.ref

tests/casscf-sa-sp/psi.file14.ref

tests/casscf-sp/psi.file14.ref

tests/cc21

tests/cc21/Makefile.in

tests/cc21/file11.ref

tests/cc21/input.dat

tests/cc21/output.ref

tests/cc22

tests/cc22/Makefile.in

tests/cc22/input.dat

tests/cc22/output.ref

tests/cc23

tests/cc23/Makefile.in

tests/cc23/file11.ref

tests/cc23/input.dat

tests/cc23/output.ref

tests/cc24

tests/cc24/Makefile.in

tests/cc24/file11.ref

tests/cc24/input.dat

tests/cc24/output.ref

tests/cc25

tests/cc25/Makefile.in

tests/cc25/file11.ref

tests/cc25/input.dat

tests/cc25/output.ref

tests/cc26

tests/cc26/Makefile.in

tests/cc26/file11.ref

tests/cc26/input.dat

tests/cc26/output.ref

tests/cc27

tests/cc27/Makefile.in

tests/cc27/file11.ref

tests/cc27/input.dat

tests/cc27/output.ref

tests/cc28

tests/cc28/Makefile.in

tests/cc28/input.dat

tests/cc28/output.ref

tests/cc29

tests/cc29/Makefile.in

tests/cc29/input.dat

tests/cc29/output.ref

tests/cc30

tests/cc30/Makefile.in

tests/cc30/input.dat

tests/cc30/output.ref

tests/cc31

tests/cc31/Makefile.in

tests/cc31/input.dat

tests/cc31/output.ref

tests/cc32

tests/cc32/Makefile.in

tests/cc32/input.dat

tests/cc32/output.ref

tests/cc33

tests/cc33/Makefile.in

tests/cc33/input.dat

tests/cc33/output.ref

tests/cc34

tests/cc34/Makefile.in

tests/cc34/input.dat

tests/cc34/output.ref

tests/cc35

tests/cc35/Makefile.in

tests/cc35/input.dat

tests/cc35/output.ref

tests/cc36

tests/cc36/Makefile.in

tests/cc36/input.dat

tests/cc36/output.ref

tests/cc37

tests/cc37/Makefile.in

tests/cc37/input.dat

tests/cc37/output.ref

tests/cc38

tests/cc38/Makefile.in

tests/cc38/input.dat

tests/cc38/output.ref

tests/cc39

tests/cc39/Makefile.in

tests/cc39/input.dat

tests/cc39/output.ref

tests/cc40

tests/cc40/Makefile.in

tests/cc40/input.dat

tests/cc40/output.ref

tests/cc41

tests/cc41/Makefile.in

tests/cc41/input.dat

tests/cc41/output.ref

tests/cc42

tests/cc42/Makefile.in

tests/cc42/input.dat

tests/cc42/output.ref

tests/cc43

tests/cc43/Makefile.in

tests/cc43/input.dat

tests/cc43/output.ref

tests/cc44

tests/cc44/Makefile.in

tests/cc44/input.dat

tests/cc44/output.ref

tests/cc45

tests/cc45/Makefile.in

tests/cc45/input.dat

tests/cc45/output.ref

tests/cc46

tests/cc46/Makefile.in

tests/cc46/input.dat

tests/cc46/output.ref

tests/cc47

tests/cc47/Makefile.in

tests/cc47/input.dat

tests/cc47/output.ref

tests/cc48

tests/cc48/Makefile.in

tests/cc48/input.dat

tests/cc48/output.ref

tests/cc49

tests/cc49/Makefile.in

tests/cc49/input.dat

tests/cc49/output.ref

tests/cc50

tests/cc50/Makefile.in

tests/cc50/input.dat

tests/cc50/output.ref

tests/ci-tdm

tests/ci-tdm/README

tests/ci-tdm/input.dat

tests/ci-tdm/output.ref

tests/cints-d1eri

tests/cints-d1eri/input.dat

tests/cints-d1eri/test.h2.pl

tests/fci-dipole

tests/fci-dipole/Makefile.in

tests/fci-dipole/input.dat

tests/fci-dipole/output.ref

tests/fci-h2o

tests/fci-h2o/Makefile.in

tests/fci-h2o/input.dat

tests/fci-h2o/output.ref

tests/fci-trans

tests/fci-trans/Makefile.in

tests/fci-trans/input.dat

tests/fci-trans/output.ref

tests/mp2-opt

tests/mp2-opt/Makefile.in

tests/mp2-opt/file11.ref

tests/mp2-opt/input.dat

tests/mp2-opt/output.ref

tests/mp2-scs

tests/mp2-scs/Makefile.in

tests/mp2-scs/input.dat

tests/mp2-scs/output.ref

tests/rasscf-sp

tests/rasscf-sp/Makefile.in

tests/rasscf-sp/input.dat

tests/rasscf-sp/output.ref

tests/rasscf-sp/psi.file14.ref

tests/scf-fc-numer

tests/scf-fc-numer/Makefile.in

tests/scf-fc-numer/file11.ref

tests/scf-fc-numer/input.dat

tests/scf-fc-numer/output.ref

tests/scf-fc-numer/scf-fc-numer-test.pl

tests/scf-freq-first-3

tests/scf-freq-first-3/Makefile.in

tests/scf-freq-first-3/file11.ref

tests/scf-freq-first-3/input.dat

tests/scf-freq-first-3/output.ref

tests/scf-freq-first-3/scf-freq-first-3.test.pl

tests/scf-freq-first-5

tests/scf-freq-first-5/Makefile.in

tests/scf-freq-first-5/file11.ref

tests/scf-freq-first-5/input.dat

tests/scf-freq-first-5/output.ref

tests/scf-freq-first-5/scf-freq-first-5.test.pl

tests/scf-freq-none-3

tests/scf-freq-none-3/Makefile.in

tests/scf-freq-none-3/input.dat

tests/scf-freq-none-3/output.ref

tests/scf-freq-none-3/scf-freq-none-3.test.pl

tests/scf-freq-none-5

tests/scf-freq-none-5/Makefile.in

tests/scf-freq-none-5/input.dat

tests/scf-freq-none-5/output.ref

tests/scf-freq-none-5/scf-freq-none-5.test.pl

tests/scf-opt12

tests/scf-opt12/Makefile.in

tests/scf-opt12/file11.ref

tests/scf-opt12/input.dat

tests/scf-opt12/output.ref

tests/scf-opt12/scf-opt12.test.pl

tests/scf-opt2-numer

tests/scf-opt2-numer/Makefile.in

tests/scf-opt2-numer/file11.ref

tests/scf-opt2-numer/input.dat

tests/scf-opt2-numer/output.ref

tests/scf-opt2-numer/scf-opt2-numer.test.pl

tests/scf-symm-fc-numer

tests/scf-symm-fc-numer/Makefile.in

tests/scf-symm-fc-numer/file11.ref

tests/scf-symm-fc-numer/input.dat

tests/scf-symm-fc-numer/output.ref

tests/scf-symm-fc-numer/scf-symm-fc-numer.pl

updates-3.2

updates-3.3

files removed:
INSTALL.pl

bin/config.local

bin/host.sh

bin/install.sh

configure.in

debian/patches/01_DESTDIR.patch

debian/patches/02_FHS.patch

debian/patches/03_debian_docdir.patch

doc/progman/cvs.fig

doc/progman/cvs.ps

doc/progman/cvs.tex

include/sizeof.h.in

src/bin/cceom-d

src/bin/cceom-d/MOInfo.h

src/bin/cceom-d/Makefile.in

src/bin/cceom-d/Params.h

src/bin/cceom-d/cache.c

src/bin/cceom-d/cceom-d.1

src/bin/cceom-d/cceom-d.c

src/bin/cceom-d/energy.c

src/bin/cceom-d/get_moinfo.c

src/bin/cceom-d/get_params.c

src/bin/cceom-d/globals.h

src/bin/cceom-d/intermediates.c

src/bin/cceom-d/onepdm.c

src/bin/ccresponse/Lbar.c

src/bin/ccresponse/Zijab.c

src/bin/ccresponse/mubar.c

src/bin/ccresponse/sortL.c

src/bin/ccresponse/sortmu.c

src/bin/ccresponse/transL.c

src/bin/ccresponse/transmu.c

src/bin/cctriples/W_sort.c

src/bin/cints/Tools/quartet_permutations.c

src/lib/libpsio/psio.gbl

src/lib/libpsio/psiotest.c

src/lib/libpsio/read_block.c

src/lib/libpsio/write_block.c

tests/casscf-sp/casscf-sp.test.pl

tests/casscf-sp/file14.ref

tests/cc1/cc1.test.pl

tests/cc10/cc10.test.pl

tests/cc11/cc11.test.pl

tests/cc12/cc12.test.pl

tests/cc13/cc13.test.pl

tests/cc14/cc14.test.pl

tests/cc15/cc15.test.pl

tests/cc16/cc16.test.pl

tests/cc17/cc17.test.pl

tests/cc18/cc18.test.pl

tests/cc19/cc19.test.pl

tests/cc2/cc2.test.pl

tests/cc3/cc3.test.pl

tests/cc4/cc4.test.pl

tests/cc5/cc5.test.pl

tests/cc6/cc6.test.pl

tests/cc7/cc7.test.pl

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tests/cc9/cc9.test.pl

tests/rohf-grad1

tests/rohf-grad1/Makefile.in

tests/rohf-grad1/file11.ref

tests/rohf-grad1/input.dat

tests/rohf-grad1/output.ref

tests/scf-freq-numer

tests/scf-freq-numer/Makefile.in

tests/scf-freq-numer/file11.ref

tests/scf-freq-numer/input.dat

tests/scf-freq-numer/output.ref

tests/scf-freq-numer/scf-freq-numer.test.pl

tests/scf-freq-symm-numer

tests/scf-freq-symm-numer/Makefile.in

tests/scf-freq-symm-numer/file11.ref

tests/scf-freq-symm-numer/input.dat

tests/scf-freq-symm-numer/output.ref

tests/scf-freq-symm-numer/scf-freq-symm-numer.test.pl

tests/scf-opt8

tests/scf-opt8/Makefile.in

tests/scf-opt8/file11.ref

tests/scf-opt8/input.dat

tests/scf-opt8/output.ref

tests/scf-opt8/scf-opt8.test.pl

tests/uhf-grad1

tests/uhf-grad1/Makefile.in

tests/uhf-grad1/file11.ref

tests/uhf-grad1/input.dat

tests/uhf-grad1/output.ref

updates

files modified:
INSTALL

Makefile.in

README

aclocal.m4

bin/config.guess

bin/config.sub

configure

debian/changelog

debian/compat

debian/control

debian/copyright

debian/dirs

debian/rules

doc/MakeRules.in

doc/MakeVars.in

doc/Makefile.in

doc/installation/installation.tex

doc/macros.tex.in

doc/progman/Makefile.in

doc/progman/adding_new_code.tex

doc/progman/c_program.tex

doc/progman/checkpointfile.tex

doc/progman/documentation.tex

doc/progman/history.tex

doc/progman/ip.tex

doc/progman/iwl.tex

doc/progman/other_libs.tex

doc/progman/progman.tex

doc/progman/qt.tex

doc/progman/style.tex

doc/reference.tex

doc/userman/Makefile.in

doc/userman/bibliography.bib

doc/userman/cc.tex

doc/userman/detcas.tex

doc/userman/detci.tex

doc/userman/input.tex

doc/userman/introduction.tex

doc/userman/mp2.tex

doc/userman/oeprop.tex

doc/userman/opt.tex

doc/userman/tutorial.tex

doc/userman/userman.tex

include/Makefile.in

include/ccfiles.h

include/chkpt_params.h.in

include/physconst.h

include/psifiles.h

include/psitypes.h

lib/Makefile.in

lib/pbasis.dat

lib/psi.dat

misc/psi3.dox

src/Makefile.in

src/bin/MakeRules.in

src/bin/MakeVars.in

src/bin/Makefile.in

src/bin/ccdensity/Gabcd.c

src/bin/ccdensity/Gciab.c

src/bin/ccdensity/Gibja.c

src/bin/ccdensity/Gijab_ROHF.c

src/bin/ccdensity/Gijab_UHF.c

src/bin/ccdensity/Gijka.c

src/bin/ccdensity/Gijkl.c

src/bin/ccdensity/Iab.c

src/bin/ccdensity/Iai.c

src/bin/ccdensity/Iia.c

src/bin/ccdensity/Iij.c

src/bin/ccdensity/MOInfo.h

src/bin/ccdensity/Makefile.in

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src/bin/ccdensity/deanti_UHF.c

src/bin/ccdensity/dipole.c

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src/bin/ccdensity/dump_UHF.c

src/bin/ccdensity/energy.c

src/bin/ccdensity/fold.c

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src/bin/ccdensity/fold_UHF.c

src/bin/ccdensity/get_moinfo.c

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src/bin/ccdensity/idx_error.c

src/bin/ccdensity/lag.c

src/bin/ccdensity/onepdm.c

src/bin/ccdensity/relax_D.c

src/bin/ccdensity/sortone.c

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src/bin/ccdensity/sortone_UHF.c

src/bin/ccdensity/twopdm.c

src/bin/ccenergy/BT2.c

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src/bin/ccenergy/sort_amps.c

src/bin/ccenergy/spinad_amps.c

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src/bin/cceom/MOInfo.h

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src/bin/cceom/amp_write.c

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src/bin/cceom/check_sum.c

src/bin/cceom/diag.c

src/bin/cceom/diagSS.c

src/bin/cceom/form_diagonal.c

src/bin/cceom/get_eom_params.c

src/bin/cceom/get_moinfo.c

src/bin/cceom/get_params.c

src/bin/cceom/globals.h

src/bin/cceom/hbar_extra.c

src/bin/cceom/hbar_norms.c

src/bin/cceom/local.c

src/bin/cceom/local_guess.c

src/bin/cceom/norm.c

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src/bin/cceom/restart.c

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src/bin/cceom/write_Rs.c

src/bin/cchbar/F.c

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src/bin/cclambda/Lnorm.c

src/bin/cclambda/Local.h

src/bin/cclambda/Lsave.c

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src/bin/cclambda/check_ortho.c

src/bin/cclambda/check_sum.c

src/bin/cclambda/converged.c

src/bin/cclambda/denom.c

src/bin/cclambda/diis.c

src/bin/cclambda/dijabL2.c

src/bin/cclambda/get_moinfo.c

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src/bin/cclambda/globals.h

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src/bin/cclambda/local.c

src/bin/cclambda/overlap.c

src/bin/cclambda/overlap_LAMPS.c

src/bin/cclambda/pseudoenergy.c

src/bin/cclambda/sort_amps.c

src/bin/ccresponse/LCX.c

src/bin/ccresponse/LHX1Y1.c

src/bin/ccresponse/LHX1Y2.c

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src/bin/ccresponse/MOInfo.h

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src/bin/ccresponse/X1.c

src/bin/ccresponse/X2.c

src/bin/ccresponse/ccresponse.c

src/bin/ccresponse/compute_X.c

src/bin/ccresponse/denom.c

src/bin/ccresponse/diis.c

src/bin/ccresponse/get_moinfo.c

src/bin/ccresponse/get_params.c

src/bin/ccresponse/hbar_extra.c

src/bin/ccresponse/init_X.c

src/bin/ccresponse/local.c

src/bin/ccresponse/pseudopolar.c

src/bin/ccresponse/sort_X.c

src/bin/ccresponse/sort_lamps.c

src/bin/ccsort/MOInfo.h

src/bin/ccsort/Makefile.in

src/bin/ccsort/Params.h

src/bin/ccsort/b_sort.c

src/bin/ccsort/c_sort.c

src/bin/ccsort/ccsort.c

src/bin/ccsort/classify.c

src/bin/ccsort/d_sort.c

src/bin/ccsort/d_spinad.c

src/bin/ccsort/distribute.c

src/bin/ccsort/e_sort.c

src/bin/ccsort/fock.c

src/bin/ccsort/get_moinfo.c

src/bin/ccsort/get_params.c

src/bin/ccsort/globals.h

src/bin/ccsort/gprgid.c

src/bin/ccsort/integrals.tex

src/bin/ccsort/sort_oei.c

src/bin/ccsort/sort_tei.c

src/bin/cctriples/ET_RHF.c

src/bin/cctriples/ET_RHF_allijk.c

src/bin/cctriples/ET_UHF_AAA.c

src/bin/cctriples/ET_UHF_AAB.c

src/bin/cctriples/ET_UHF_ABB.c

src/bin/cctriples/ET_UHF_BBB.c

src/bin/cctriples/Makefile.in

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src/bin/cints/Default_Deriv1/deriv1.c

src/bin/cints/Default_Deriv1/oe_deriv1.c

src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.c

src/bin/cints/Default_Deriv2/deriv2.c

src/bin/cints/Default_Deriv2/oe_deriv2.c

src/bin/cints/Default_Ints/oe_ints.c

src/bin/cints/Default_Ints/oe_osrr.h

src/bin/cints/Default_Ints/te_ints.c

src/bin/cints/Documentation/commandline.html

src/bin/cints/Documentation/description.html

src/bin/cints/Makefile.in

src/bin/cints/OEProp_Ints/angmom_ints.c

src/bin/cints/OEProp_Ints/moment_ints.c

src/bin/cints/Tools/compute_scf_opdm.c

src/bin/cints/Tools/gto.c

src/bin/cints/Tools/moinfo.c

src/bin/cints/Tools/quartet_permutations.h

src/bin/cints/Tools/small_fns.c

src/bin/cints/Tools/small_fns.h

src/bin/cints/Tools/symm.c

src/bin/cints/Tools/taylor_fm_eval.c

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src/bin/cints/parsing.c

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src/bin/clag/clag.c

src/bin/cphf/Makefile.in

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src/bin/cphf/build_hessian.c

src/bin/cphf/cphf.c

src/bin/cphf/cphf_F.c

src/bin/cphf/cphf_X.c

src/bin/cphf/globals.h

src/bin/cphf/setup.c

src/bin/cphf/vibration.c

src/bin/cscf/Makefile.in

src/bin/cscf/cleanup.c

src/bin/cscf/common.h

src/bin/cscf/cscf.1

src/bin/cscf/cscf.c

src/bin/cscf/diis.c

src/bin/cscf/dmat.c

src/bin/cscf/dmat_2.c

src/bin/cscf/dmatuhf.c

src/bin/cscf/ecalc.c

src/bin/cscf/errchk.c

src/bin/cscf/findit.c

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src/bin/cscf/form_vec.c

src/bin/cscf/formg2.c

src/bin/cscf/formg_direct.c

src/bin/cscf/formgc.c

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src/bin/cscf/gprgid.c

src/bin/cscf/guess.c

src/bin/cscf/init_scf.c

src/bin/cscf/init_uhf.c

src/bin/cscf/occ_fun.c

src/bin/cscf/packit_c.c

src/bin/cscf/packit_o.c

src/bin/cscf/phases.c

src/bin/cscf/rdone.c

src/bin/cscf/rdtwo.c

src/bin/cscf/rotate_vector.c

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src/bin/cscf/scf_iter.c

src/bin/cscf/scf_iter_2.c

src/bin/cscf/schmit.c

src/bin/cscf/schmit_uhf.c

src/bin/cscf/sdot.c

src/bin/cscf/shalf.c

src/bin/cscf/uhf_iter.c

src/bin/dboc/Makefile.in

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src/bin/dboc/linalg.cc

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src/bin/dboc/moinfo.h

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src/bin/dboc/rccsd.cc

src/bin/dboc/rci.cc

src/bin/dboc/rhf.cc

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src/bin/dboc/rohf.cc

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src/bin/detcas/Makefile.in

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src/bin/detcas/indpairs.cc

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src/bin/detcas/read_lag.c

src/bin/detcas/ref_orbs.c

src/bin/detcas/step.c

src/bin/detcas/thetas.c

src/bin/detcasman/detcasman.c

src/bin/detci/calc_d.c

src/bin/detci/civect.cc

src/bin/detci/civect.h

src/bin/detci/datafiles/h2o.dz.input

src/bin/detci/datafiles/timings

src/bin/detci/detci.1

src/bin/detci/detci.cc

src/bin/detci/genci.h

src/bin/detci/gencic.c

src/bin/detci/get_mo_info.c

src/bin/detci/ints.c

src/bin/detci/mitrush_iter.cc

src/bin/detci/mpn.cc

src/bin/detci/olsengraph.cc

src/bin/detci/opdm.cc

src/bin/detci/params.cc

src/bin/detci/sem.cc

src/bin/detci/set_ciblks.c

src/bin/detci/sigma.cc

src/bin/detci/structs.h

src/bin/detci/tpdm.cc

src/bin/extrema/Coord_Base/coord_base.cc

src/bin/extrema/extrema.h

src/bin/geom/geom.c

src/bin/input/Makefile.in

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src/bin/input/projection.c

src/bin/input/read_basis.c

src/bin/input/read_chkpt.c

src/bin/input/write_scf_to_chkpt.c

src/bin/input/write_to_chkpt.c

src/bin/localize/local.c

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src/bin/optking/compute_H.cc

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src/bin/optking/delocalize.cc

src/bin/optking/energy_save.cc

src/bin/optking/freq_grad.cc

src/bin/optking/get_optinfo.c

src/bin/optking/get_syminfo.cc

src/bin/optking/grad_energy.cc

src/bin/optking/grad_save.cc

src/bin/optking/internals.cc

src/bin/optking/lin_bend.h

src/bin/optking/make_disp.cc

src/bin/optking/new_geom.cc

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src/bin/optking/opt.h

src/bin/optking/opt_step.cc

src/bin/optking/optking.1

src/bin/optking/out_of_plane.h

src/bin/optking/print_zmat.cc

src/bin/optking/stretch.h

src/bin/optking/torsion.h

src/bin/optking/zmat_to_intco.c

src/bin/psi3/Makefile.in

src/bin/psi3/psi3.1

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src/bin/transqt/Makefile.in

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src/lib/libchkpt/atom_dummy.c

src/lib/libchkpt/atom_pos.c

src/lib/libchkpt/cartrep.c

src/lib/libchkpt/ccvecs.c

src/lib/libchkpt/chkpt.h

src/lib/libchkpt/close.c

src/lib/libchkpt/clsdpi.c

src/lib/libchkpt/contr.c

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src/lib/libchkpt/disp.c

src/lib/libchkpt/ecorr.c

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src/lib/libchkpt/enuc.c

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src/lib/libchkpt/felement.c

src/lib/libchkpt/fgeom.c

src/lib/libchkpt/frzcpi.c

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src/lib/libchkpt/nshell.c

src/lib/libchkpt/nso.c

src/lib/libchkpt/nsymhf.c

src/lib/libchkpt/num_unique_atom.c

src/lib/libchkpt/num_unique_shell.c

src/lib/libchkpt/openpi.c

src/lib/libchkpt/orbspi.c

src/lib/libchkpt/phase_check.c

src/lib/libchkpt/ref.c

src/lib/libchkpt/rottype.c

src/lib/libchkpt/rref.c

src/lib/libchkpt/scf.c

src/lib/libchkpt/shell_transm.c

src/lib/libchkpt/shells_per_am.c

src/lib/libchkpt/sloc.c

src/lib/libchkpt/sloc_new.c

src/lib/libchkpt/snuc.c

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src/lib/libchkpt/us2s.c

src/lib/libchkpt/usotao.c

src/lib/libchkpt/usotbf.c

src/lib/libchkpt/zmat.c

src/lib/libchkpt/zvals.c

src/lib/libciomr/Makefile.in

src/lib/libciomr/add_arr.c

src/lib/libciomr/add_mat.c

src/lib/libciomr/block_alloc.c

src/lib/libciomr/common.h

src/lib/libciomr/dot.c

src/lib/libciomr/eigout.c

src/lib/libciomr/eigsort.c

src/lib/libciomr/eivout.c

src/lib/libciomr/errors.c

src/lib/libciomr/ffile.c

src/lib/libciomr/flin.c

src/lib/libciomr/fndcor.c

src/lib/libciomr/get_file_info.c

src/lib/libciomr/get_param.c

src/lib/libciomr/i2sec.c

src/lib/libciomr/includes.h

src/lib/libciomr/init_array.c

src/lib/libciomr/init_matrix.c

src/lib/libciomr/init_ptrs.c

src/lib/libciomr/int_pac.c

src/lib/libciomr/io_getline.c

src/lib/libciomr/io_locate.c

src/lib/libciomr/ioopen.c

src/lib/libciomr/libciomr.h

src/lib/libciomr/lubksb.c

src/lib/libciomr/ludcmp.c

src/lib/libciomr/mmult.c

src/lib/libciomr/mtest.c

src/lib/libciomr/mxmb.c

src/lib/libciomr/mxmbol.c

src/lib/libciomr/old_inp.c

src/lib/libciomr/pointers.h

src/lib/libciomr/print_array.c

src/lib/libciomr/print_mat.c

src/lib/libciomr/psi_start.c

src/lib/libciomr/r_async.c

src/lib/libciomr/ram.c

src/lib/libciomr/rclose.c

src/lib/libciomr/resource.c

src/lib/libciomr/rfile.c

src/lib/libciomr/rgetsa.c

src/lib/libciomr/rread.c

src/lib/libciomr/rsetsa.c

src/lib/libciomr/rsp.c

src/lib/libciomr/rwrit.c

src/lib/libciomr/s_async.c

src/lib/libciomr/sec2i.c

src/lib/libciomr/sequential.c

src/lib/libciomr/sortc.c

src/lib/libciomr/sorto.c

src/lib/libciomr/sq_rsp.c

src/lib/libciomr/sq_to_tri.c

src/lib/libciomr/sread.c

src/lib/libciomr/srew.c

src/lib/libciomr/structs.h

src/lib/libciomr/swrit.c

src/lib/libciomr/tqli.c

src/lib/libciomr/tred2.c

src/lib/libciomr/tri_to_sq.c

src/lib/libciomr/tstart.c

src/lib/libciomr/types.h

src/lib/libciomr/wreadw.c

src/lib/libciomr/wwritw.c

src/lib/libciomr/zero.c

src/lib/libderiv/MakeVars.in

src/lib/libderiv/Makefile.in

src/lib/libderiv/Makefile.libderiv

src/lib/libdpd/Makefile.in

src/lib/libdpd/block_matrix.c

src/lib/libdpd/buf4_axpy.c

src/lib/libdpd/buf4_close.c

src/lib/libdpd/buf4_copy.c

src/lib/libdpd/buf4_init.c

src/lib/libdpd/buf4_mat_irrep_rd.c

src/lib/libdpd/buf4_mat_irrep_rd_block.c

src/lib/libdpd/buf4_mat_irrep_row_rd.c

src/lib/libdpd/buf4_mat_irrep_row_wrt.c

src/lib/libdpd/buf4_mat_irrep_wrt.c

src/lib/libdpd/buf4_mat_irrep_wrt_block.c

src/lib/libdpd/buf4_scm.c

src/lib/libdpd/buf4_scmcopy.c

src/lib/libdpd/buf4_sort.c

src/lib/libdpd/buf4_sort_axpy.c

src/lib/libdpd/buf4_sort_ooc.c

src/lib/libdpd/buf4_symm2.c

src/lib/libdpd/close.c

src/lib/libdpd/contract222.c

src/lib/libdpd/contract244.c

src/lib/libdpd/contract424.c

src/lib/libdpd/contract442.c

src/lib/libdpd/contract444.c

src/lib/libdpd/dot14.c

src/lib/libdpd/dot23.c

src/lib/libdpd/dot24.c

src/lib/libdpd/dpd.h

src/lib/libdpd/error.c

src/lib/libdpd/file2_axpy.c

src/lib/libdpd/file2_cache.c

src/lib/libdpd/file2_init.c

src/lib/libdpd/file4_cache.c

src/lib/libdpd/file4_init.c

src/lib/libdpd/file4_init_nocache.c

src/lib/libdpd/file4_mat_irrep_rd.c

src/lib/libdpd/file4_mat_irrep_rd_block.c

src/lib/libdpd/file4_mat_irrep_row_rd.c

src/lib/libdpd/file4_mat_irrep_row_wrt.c

src/lib/libdpd/file4_mat_irrep_wrt_block.c

src/lib/libdpd/init.c

src/lib/libdpd/memfree.c

src/lib/libint/MakeVars.in

src/lib/libint/Makefile.in

src/lib/libint/Makefile.libint

src/lib/libint/build_libint.c

src/lib/libint/build_libint.h

src/lib/libint/emit_hrr_build.c

src/lib/libint/emit_hrr_build_macro.c

src/lib/libint/emit_order.c

src/lib/libint/emit_vrr_build.c

src/lib/libint/emit_vrr_build_macro.c

src/lib/libint/vrr_build.c

src/lib/libipv1/Makefile.in

src/lib/libipv1/ip_alloc.c

src/lib/libipv1/ip_alloc.gbl

src/lib/libipv1/ip_alloc.lcl

src/lib/libipv1/ip_cwk.c

src/lib/libipv1/ip_cwk.gbl

src/lib/libipv1/ip_cwk.lcl

src/lib/libipv1/ip_data.c

src/lib/libipv1/ip_data.gbl

src/lib/libipv1/ip_data.lcl

src/lib/libipv1/ip_error.c

src/lib/libipv1/ip_error.gbl

src/lib/libipv1/ip_error.lcl

src/lib/libipv1/ip_karray.c

src/lib/libipv1/ip_karray.gbl

src/lib/libipv1/ip_karray.lcl

src/lib/libipv1/ip_print.c

src/lib/libipv1/ip_print.gbl

src/lib/libipv1/ip_print.lcl

src/lib/libipv1/ip_read.c

src/lib/libipv1/ip_read.gbl

src/lib/libipv1/ip_read.lcl

src/lib/libipv1/scan.gbl

src/lib/libipv1/scan.l

src/lib/libipv1/scan.lcl

src/lib/libipv1/y.tab.gbl

src/lib/libipv1/y.tab.lcl

src/lib/libiwl/Makefile.in

src/lib/libpsio/Makefile.in

src/lib/libpsio/close.c

src/lib/libpsio/done.c

src/lib/libpsio/error.c

src/lib/libpsio/get_address.c

src/lib/libpsio/get_global_address.c

src/lib/libpsio/init.c

src/lib/libpsio/libpsio.html

src/lib/libpsio/open.c

src/lib/libpsio/psio.h

src/lib/libpsio/read.c

src/lib/libpsio/rw.c

src/lib/libpsio/tocclean.c

src/lib/libpsio/tocdel.c

src/lib/libpsio/toclen.c

src/lib/libpsio/tocread.c

src/lib/libpsio/tocscan.c

src/lib/libpsio/tocwrite.c

src/lib/libpsio/write.c

src/lib/libqt/Makefile.in

src/lib/libqt/lapack_intfc.c

src/lib/libqt/qt.h

src/lib/libqt/ras_set.c

src/lib/libqt/timer.c

src/lib/libr12/MakeVars.in

src/lib/libr12/Makefile.in

src/lib/libr12/Makefile.libr12

src/lib/libr12/build_libr12.c

src/lib/libr12/emit_grt_order.c

src/lib/libr12/emit_hrr_t_build.c

src/lib/libr12/emit_vrr_r_build.c

src/lib/libr12/emit_vrr_t1_build.c

src/lib/libr12/emit_vrr_t2_build.c

src/lib/libr12/r_vrr_build.c

src/lib/libr12/t1_vrr_build.c

src/lib/libr12/t2_vrr_build.c

src/util/MakeRules.in

src/util/MakeVars.in

src/util/Makefile.in

src/util/psi2molden/Makefile.in

src/util/tocprint/Makefile.in

src/util/tocprint/cc2unit.c

src/util/tocprint/tocprint.c

tests/INDEX

tests/MakeVars.in

tests/Makefile.in

tests/casscf-sp/input.dat

tests/casscf-sp/output.ref

tests/cc1/file11.ref

tests/cc1/output.ref

tests/cc10/input.dat

tests/cc11/input.dat

tests/cc12/output.ref

tests/cc15/input.dat

tests/cc16/input.dat

tests/cc17/output.ref

tests/cc18/output.ref

tests/cc19/input.dat

tests/cc19/output.ref

tests/cc2/file11.ref

tests/cc2/output.ref

tests/cc3/file11.ref

tests/cc3/input.dat

tests/cc3/output.ref

tests/cc5/input.dat

tests/cc9/input.dat

tests/cisd-opt-numer/file11.ref

tests/cisd-opt-numer/input.dat

tests/cisd-opt-numer/output.ref

tests/driver.test.pl

tests/extrema-zmat/file11.ref

tests/extrema-zmat/output.ref

tests/mp2-opt-numer/file11.ref

tests/mp2-opt-numer/output.ref

tests/psitest.pl

tests/scf-opt-numer/file11.ref

tests/scf-opt-numer/input.dat

tests/scf-opt-numer/output.ref

tests/scf-opt/file11.ref

tests/scf-opt/input.dat

tests/scf-opt/output.ref

tests/scf-opt10/file11.ref

tests/scf-opt10/input.dat

tests/scf-opt10/output.ref

tests/scf-opt11/file11.ref

tests/scf-opt11/input.dat

tests/scf-opt11/output.ref

tests/scf-opt2/file11.ref

tests/scf-opt2/input.dat

tests/scf-opt2/output.ref

tests/scf-opt3/file11.ref

tests/scf-opt3/input.dat

tests/scf-opt3/output.ref

tests/scf-opt4/file11.ref

tests/scf-opt4/input.dat

tests/scf-opt4/output.ref

tests/scf-opt5/file11.ref

tests/scf-opt5/input.dat

tests/scf-opt5/output.ref

tests/scf-opt6/file11.ref

tests/scf-opt6/input.dat

tests/scf-opt6/output.ref

tests/scf-opt7/file11.ref

tests/scf-opt7/input.dat

tests/scf-opt7/output.ref

tests/scf-opt9/file11.ref

tests/scf-opt9/input.dat

tests/scf-opt9/output.ref

tests/scf-polar/input.dat

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tests/scf-opt-numer/output.ref

******************************************************************************

tstart called on boromir.chem

Sat Aug 30 12:39:03 2003

tstart called on mac4704.local

Fri Apr 6 12:59:03 2007

--------------

WELCOME TO

PUREAM = 0

PRINT_LVL = 1

Parsed basis sets from /usr/local/psi/share/pbasis.dat

-Geometry before Center-of-Mass shift (a.u.):

Center X Y Z

------------ ----------------- ----------------- -----------------

-Geometry after Center-of-Mass shift and reorientation (a.u.):

Center X Y Z

------------ ----------------- ----------------- -----------------

OXYGEN 0.000000000000 -0.131510165098 0.000000000000

OXYGEN -0.000000000000 -0.131510165098 -0.000000000000

HYDROGEN 1.479940996653 1.043580877476 0.000000000000

HYDROGEN -1.479940996653 1.043580877476 0.000000000000

-Unique atoms in the canonical coordinate system (a.u.):

Center X Y Z

------------ ----------------- ----------------- -----------------

OXYGEN 0.000000000000 0.000000000000 -0.131510165098

OXYGEN -0.000000000000 -0.000000000000 -0.131510165098

HYDROGEN 0.000000000000 1.479940996653 1.043580877476

-Geometry in the canonical coordinate system (a.u.):

Center X Y Z

------------ ----------------- ----------------- -----------------

OXYGEN 0.000000000000 0.000000000000 -0.131510165098

OXYGEN -0.000000000000 -0.000000000000 -0.131510165098

HYDROGEN 0.000000000000 1.479940996653 1.043580877476

HYDROGEN 0.000000000000 -1.479940996653 1.043580877476

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-Geometry in the canonical coordinate system (Angstrom):

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Center X Y Z

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------------ ----------------- ----------------- -----------------

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OXYGEN 0.000000000000 0.000000000000 -0.069592187382

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OXYGEN -0.000000000000 -0.000000000000 -0.069592187382

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HYDROGEN 0.000000000000 0.783151105291 0.552239257852

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HYDROGEN 0.000000000000 -0.783151105291 0.552239257852

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-Geometry in the reference coordinate system (a.u.):

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Center X Y Z

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------------ ----------------- ----------------- -----------------

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OXYGEN 0.000000000000 0.000000000000 -0.131510165098

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OXYGEN -0.000000000000 -0.000000000000 -0.131510165098

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HYDROGEN 0.000000000000 1.479940996653 1.043580877476

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HYDROGEN 0.000000000000 -1.479940996653 1.043580877476

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2 1.0000000 0.0000000

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3 1.0000000 1.5663022 0.0000000

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Note: To print *all* bond angles, out-of-plane

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angles, and torsion angles set print = 3

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******************************************************************************

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tstop called on mac4704.local

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user time = 0.08 seconds = 0.00 minutes

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system time = 0.00 seconds = 0.00 minutes

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user time = 0.12 seconds = 0.00 minutes

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system time = 0.02 seconds = 0.00 minutes

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total time = 0 seconds = 0.00 minutes

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******************************************************************************

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--------------------------------------------

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CINTS: An integrals program written in C

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LIBINT's real type length = 64 bit

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-CALCULATION CONSTANTS:

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Label = 6-31G** SCF H2O

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Label = 6-31G** SCF H2O

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Number of atoms = 3

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Number of atomic orbitals = 25

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Number of symmetry orbitals = 25

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Maximum AM in the basis = 2

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-SYMMETRY INFORMATION;

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Computational point group = C2v

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Computational point group = C2v

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Number of irreps = 4

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Wrote 13617 two-electron integrals to IWL file 33

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******************************************************************************

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tstop called on mac4704.local

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user time = 0.05 seconds = 0.00 minutes

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system time = 0.00 seconds = 0.00 minutes

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system time = 0.02 seconds = 0.00 minutes

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total time = 0 seconds = 0.00 minutes

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******************************************************************************

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------------------------------------------

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I think the multiplicity is 1.

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If this is wrong, please specify the MULTP keyword

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label = 6-31G** SCF H2O

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label = 6-31G** SCF H2O

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wfn = SCF

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reference = RHF

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multiplicity = 1

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The lowest eigenvalue of the overlap matrix was 2.424690e-02

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Using core guess to determine occupations

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Using DOCC and SOCC to

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determine occupations

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Symmetry block: A1 A2 B1 B2

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iter total energy delta E delta P diiser

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1 -68.3548843162 7.715957e+01 0.000000e+00 0.000000e+00

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2 -71.3777628421 3.022879e+00 1.130296e-01 1.175783e+00

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3 -75.8581629361 4.480400e+00 1.037941e-01 8.860959e-01

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4 -75.9956701999 1.375073e-01 5.906119e-03 2.044394e-01

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5 -76.0169750721 2.130487e-02 1.931266e-03 1.024212e-01

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6 -76.0172760736 3.010015e-04 2.842273e-04 9.429688e-03

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7 -76.0172962933 2.021965e-05 7.939114e-05 2.474006e-03

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8 -76.0172965444 2.510913e-07 9.894937e-06 1.856559e-04

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9 -76.0172965714 2.696444e-08 3.411769e-06 8.255086e-05

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10 -76.0172965718 4.839507e-10 3.849065e-07 1.190427e-05

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11 -76.0172965718 5.911716e-12 4.827812e-08 9.566678e-07

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3 -75.8950385812 4.517276e+00 1.036435e-01 8.860959e-01

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4 -76.0105072924 1.154687e-01 3.026496e-03 1.777807e-01

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5 -76.0171082477 6.600955e-03 9.746678e-04 3.660637e-02

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6 -76.0172750266 1.667789e-04 1.541154e-04 1.105642e-02

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7 -76.0172961424 2.111579e-05 7.769737e-05 3.795642e-03

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8 -76.0172965569 4.145116e-07 9.936256e-06 3.044370e-04

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9 -76.0172965711 1.418182e-08 2.507429e-06 6.058786e-05

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10 -76.0172965718 7.222667e-10 6.336629e-07 1.135728e-05

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11 -76.0172965718 1.449507e-11 6.963182e-08 1.414942e-06

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Orbital energies (a.u.):

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Doubly occupied orbitals

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1A1 -20.568998 2A1 -1.320609 1B2 -0.678724

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3A1 -0.563930 1B1 -0.495003

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1A1 -20.569000 2A1 -1.320609 1B2 -0.678724

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3A1 -0.563931 1B1 -0.495004

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Unoccupied orbitals

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4A1 0.202466 2B2 0.292719 3B2 0.981164

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5A1 1.056318 6A1 1.129180 2B1 1.168639

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5A1 1.056318 6A1 1.129179 2B1 1.168639

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4B2 1.294986 7A1 1.413596 1A2 1.802875

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8A1 1.806917 3B1 1.918872 9A1 2.513249

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5B2 2.537822 6B2 2.713578 2A2 2.921065

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4B1 2.947486 10A1 3.291755 11A1 3.620731

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7B2 3.874917 12A1 4.077741

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SCF total energy = -76.017296571840

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kinetic energy = 75.657176480828

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nuc. attr. energy = -198.046606262313

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elec. rep. energy = 46.372133209644

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potential energy = -151.674473052669

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virial theorem = 1.995262655905

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8A1 1.806916 3B1 1.918871 9A1 2.513249

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5B2 2.537822 6B2 2.713577 2A2 2.921065

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4B1 2.947486 10A1 3.291755 11A1 3.620730

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7B2 3.874917 12A1 4.077740

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SCF total energy = -76.017296571839

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kinetic energy = 75.657182052464

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nuc. attr. energy = -198.046616063193

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elec. rep. energy = 46.372137438889

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potential energy = -151.674478624304

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virial theorem = 1.995262729200

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wavefunction norm = 1.000000000000

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******************************************************************************

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user time = 0.01 seconds = 0.00 minutes

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system time = 0.01 seconds = 0.00 minutes

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user time = 0.02 seconds = 0.00 minutes

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system time = 0.02 seconds = 0.00 minutes

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total time = 0 seconds = 0.00 minutes

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******* OPTKING: --disp_irrep --irrep 1

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Cartesian geometry and possibly gradient in a.u. with masses

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8.0 15.99491462 0.0000000000 0.0000000000 -0.1315101651

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8.0 15.99491462 -0.0000000000 -0.0000000000 -0.1315101651

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1.0 1.00782503 0.0000000000 1.4799409967 1.0435808775

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1.0 1.00782503 0.0000000000 -1.4799409967 1.0435808775

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Generating simple internals

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Generating simple internals

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Simple Internal Coordinates and Values

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Stretches

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(1 1 2) (1.00000000)

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Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

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Displacement Matrix

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-0.00100 0.00000 0.00000

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0.00100 0.00000 0.00000

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0.00000 -0.00100 0.00000

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0.00000 0.00100 0.00000

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-0.00500 0.00000 0.00000

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0.00500 0.00000 0.00000

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0.00000 -0.00500 0.00000

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0.00000 0.00500 0.00000

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Back-transformation to cartesian coordinates...

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Iter RMS Delta(dx) RMS Delta(dq)

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2 0.000321237075 0.000000031636

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3 0.000000012049 0.000000000000

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Convergence to displaced geometry took 3 iterations.

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2 0.001606185375 0.000000788686

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3 0.000000301222 0.000000000000

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4 0.000000000000 0.000000000000

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Convergence to displaced geometry took 4 iterations.

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Displaced geometry 1 in a.u.

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8.0 0.0000000000 0.0000000000 -0.1315964303

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1.0 0.0000000000 1.4810300270 1.0442654232

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1.0 0.0000000000 -1.4810300270 1.0442654232

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8.0 -0.0000000000 -0.0000000000 -0.1319413983

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1.0 0.0000000000 1.4853867704 1.0470028696

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1.0 0.0000000000 -1.4853867704 1.0470028696

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Back-transformation to cartesian coordinates...

318

325

Iter RMS Delta(dx) RMS Delta(dq)

319

2 0.000321237075 0.000000031681

320

3 0.000000012049 0.000000000000

321

Convergence to displaced geometry took 3 iterations.

326

2 0.001606185375 0.000000794260

327

3 0.000000301228 0.000000000000

328

4 0.000000000000 0.000000000000

329

Convergence to displaced geometry took 4 iterations.

322

330

323

331

Displaced geometry 2 in a.u.

324

332

325

8.0 0.0000000000 0.0000000000 -0.1314238906

326

1.0 0.0000000000 1.4788520284 1.0428962581

327

1.0 0.0000000000 -1.4788520284 1.0428962581

333

8.0 -0.0000000000 -0.0000000000 -0.1310786999

334

1.0 0.0000000000 1.4744967776 1.0401570446

335

1.0 0.0000000000 -1.4744967776 1.0401570446

328

336

329

337

Back-transformation to cartesian coordinates...

330

338

Iter RMS Delta(dx) RMS Delta(dq)

331

2 0.000218351703 0.000000106277

332

3 0.000000058784 0.000000000000

333

Convergence to displaced geometry took 3 iterations.

339

2 0.001091758514 0.000002657751

340

3 0.000001469611 0.000000000002

341

4 0.000000000001 0.000000000000

342

Convergence to displaced geometry took 4 iterations.

334

343

335

344

Displaced geometry 3 in a.u.

336

345

337

8.0 0.0000000000 0.0000000000 -0.1315999480

338

1.0 0.0000000000 1.4794363969 1.0442933373

339

1.0 0.0000000000 -1.4794363969 1.0442933373

346

8.0 -0.0000000000 -0.0000000000 -0.1319588430

347

1.0 0.0000000000 1.4774136780 1.0471412997

348

1.0 0.0000000000 -1.4774136780 1.0471412997

340

349

341

350

Back-transformation to cartesian coordinates...

342

351

Iter RMS Delta(dx) RMS Delta(dq)

343

2 0.000218351703 0.000000106260

344

3 0.000000058783 0.000000000000

345

Convergence to displaced geometry took 3 iterations.

352

2 0.001091758514 0.000002655662

353

3 0.000001469565 0.000000000002

354

4 0.000000000001 0.000000000000

355

Convergence to displaced geometry took 4 iterations.

346

356

347

357

Displaced geometry 4 in a.u.

348

358

349

8.0 0.0000000000 0.0000000000 -0.1314203586

350

1.0 0.0000000000 1.4804451642 1.0428682304

351

1.0 0.0000000000 -1.4804451642 1.0428682304

359

8.0 -0.0000000000 -0.0000000000 -0.1310608972

360

1.0 0.0000000000 1.4824575110 1.0400157737

361

1.0 0.0000000000 -1.4824575110 1.0400157737

352

362

Produced a total of 4 displacements.

353

363

354

364

******** OPTKING execution completed ********

355

365

356

366

357

367

******* OPTKING: --disp_load

368

Reading symmetry information from root area of checkpoint.

369

370

Setting chkpt prefix to irrep A1 .

358

371

359

372

** Geometry for displacement 1 sent to chkpt. **

360

373

374

1 2 3

375

376

1 -0.0000000 -0.0000000 -0.1319414

377

2 0.0000000 1.4853868 1.0470029

378

3 0.0000000 -1.4853868 1.0470029

379

361

380

******** OPTKING execution completed ********

362

381

363

382

******************************************************************************

364

tstart called on boromir.chem

365

Sat Aug 30 12:39:03 2003

383

tstart called on mac4704.local

384

Fri Apr 6 12:59:03 2007

385

386

387

-Geometry before Center-of-Mass shift (a.u.):

388

Center X Y Z

389

------------ ----------------- ----------------- -----------------

390

OXYGEN -0.000000000000 -0.000000000000 -0.131941398320

391

HYDROGEN 0.000000000000 1.485386770353 1.047002869560

392

HYDROGEN 0.000000000000 -1.485386770353 1.047002869560

393

394

395

-Rotational constants (cm-1) :

396

A = 24.19569 B = 13.53630 C = 8.68017

397

It is an asymmetric top.

398

399

-Geometry after Center-of-Mass shift and reorientation (a.u.):

400

Center X Y Z

401

------------ ----------------- ----------------- -----------------

402

OXYGEN -0.000000000000 -0.000000000000 -0.131941398320

403

HYDROGEN 0.000000000000 1.485386770353 1.047002869560

404

HYDROGEN 0.000000000000 -1.485386770353 1.047002869560

405

406

407

-SYMMETRY INFORMATION:

408

Computational point group is C2v

409

Number of irr. rep. = 4

410

Number of atoms = 3

411

Number of unique atoms = 2

412

413

414

-BASIS SETS:

415

416

-Basis set on unique center 1:

417

( (S ( 5484.67166000 0.00183107)

418

( 825.23494600 0.01395017)

419

( 188.04695800 0.06844508)

420

( 52.96450000 0.23271434)

421

( 16.89757040 0.47019290)

422

( 5.79963534 0.35852085) )

423

(S ( 15.53961625 -0.11077755)

424

( 3.59993359 -0.14802626)

425

( 1.01376175 1.13076701) )

426

(S ( 0.27000582 1.00000000) )

427

(P ( 15.53961625 0.07087427)

428

( 3.59993359 0.33975284)

429

( 1.01376175 0.72715858) )

430

(P ( 0.27000582 1.00000000) )

431

(D ( 0.80000000 1.00000000) )

432

)

433

434

-Basis set on unique center 2:

435

( (S ( 18.73113696 0.03349460)

436

( 2.82539437 0.23472695)

437

( 0.64012169 0.81375733) )

438

(S ( 0.16127776 1.00000000) )

439

(P ( 1.10000000 1.00000000) )

440

)

441

442

443

-BASIS SET INFORMATION:

444

Total number of shells = 12

445

Number of primitives = 20

446

Number of AO = 25

447

Number of SO = 25

448

449

Irrep Number of SO

450

----- ------------

451

1 12

452

2 2

453

3 4

454

4 7

455

456

457

-Unique atoms in the canonical coordinate system (a.u.):

458

Center X Y Z

459

------------ ----------------- ----------------- -----------------

460

OXYGEN -0.000000000000 -0.000000000000 -0.131941398320

461

HYDROGEN 0.000000000000 1.485386770353 1.047002869560

462

463

464

-Geometry in the canonical coordinate system (a.u.):

465

Center X Y Z

466

------------ ----------------- ----------------- -----------------

467

OXYGEN -0.000000000000 -0.000000000000 -0.131941398320

468

HYDROGEN 0.000000000000 1.485386770353 1.047002869560

469

HYDROGEN 0.000000000000 -1.485386770353 1.047002869560

470

471

472

-Geometry in the canonical coordinate system (Angstrom):

473

Center X Y Z

474

------------ ----------------- ----------------- -----------------

475

OXYGEN -0.000000000000 -0.000000000000 -0.069820386192

476

HYDROGEN 0.000000000000 0.786032884836 0.554050098209

477

HYDROGEN 0.000000000000 -0.786032884836 0.554050098209

478

479

480

-Geometry in the reference coordinate system (a.u.):

481

Center X Y Z

482

------------ ----------------- ----------------- -----------------

483

OXYGEN -0.000000000000 -0.000000000000 -0.131941398320

484

HYDROGEN 0.000000000000 1.485386770353 1.047002869560

485

HYDROGEN 0.000000000000 -1.485386770353 1.047002869560

486

487

488

--------------------------------------------------------------------------

489

490

Nuclear Repulsion Energy (a.u.) = 8.773709347701

491

492

-The Interatomic Distances in angstroms:

493

494

1 2 3

495

496

1 0.0000000

497

2 1.0035248 0.0000000

498

3 1.0035248 1.5720658 0.0000000

499

500

Note: To print *all* bond angles, out-of-plane

501

angles, and torsion angles set print = 3

502

503

504

******************************************************************************

505

tstop called on mac4704.local

506

Fri Apr 6 12:59:03 2007

507

508

user time = 0.12 seconds = 0.00 minutes

509

system time = 0.02 seconds = 0.00 minutes

510

total time = 0 seconds = 0.00 minutes

511

******************************************************************************

512

tstart called on mac4704.local

513

Fri Apr 6 12:59:03 2007

366

514

367

515

--------------------------------------------

368

516

CINTS: An integrals program written in C

378

526

LIBINT's real type length = 64 bit

379

527

380

528

-CALCULATION CONSTANTS:

381

Label = 6-31G** SCF H2O

529

Label = 6-31G** SCF H2O

382

530

Number of atoms = 3

383

531

Number of atomic orbitals = 25

384

532

Number of symmetry orbitals = 25

385

533

Maximum AM in the basis = 2

386

534

387

535

-SYMMETRY INFORMATION;

388

Computational point group = C2v

536

Computational point group = C2v

389

537

Number of irreps = 4

538

390

539

Wrote 13617 two-electron integrals to IWL file 33

391

540

392

541

******************************************************************************

393

tstop called on boromir.chem

394

Sat Aug 30 12:39:03 2003

542

tstop called on mac4704.local

543

Fri Apr 6 12:59:03 2007

395

544

396

user time = 0.04 seconds = 0.00 minutes

397

system time = 0.00 seconds = 0.00 minutes

545

user time = 0.05 seconds = 0.00 minutes

546

system time = 0.02 seconds = 0.00 minutes

398

547

total time = 0 seconds = 0.00 minutes

399

548

******************************************************************************

400

tstart called on boromir.chem

401

Sat Aug 30 12:39:03 2003

549

tstart called on mac4704.local

550

Fri Apr 6 12:59:03 2007

402

551

403

552

404

553

------------------------------------------

412

561

I think the multiplicity is 1.

413

562

If this is wrong, please specify the MULTP keyword

414

563

415

label = 6-31G** SCF H2O

564

label = 6-31G** SCF H2O

416

565

wfn = SCF

417

566

reference = RHF

418

567

multiplicity = 1

423

572

maxiter = 40

424

573

guess = AUTO

425

574

426

nuclear repulsion energy 8.7984742416391

427

428

using old vector from file30 as initial guess

429

energy from old vector: -76.01729657

575

nuclear repulsion energy 8.7737093477012

576

first run, so defaulting to core-hamiltonian guess

430

577

431

578

level shift = 0.100000

432

579

diis scale factor = 1.000000

435

582

436

583

keeping integrals in 114320 bytes of core

437

584

438

The lowest eigenvalue of the overlap matrix was 2.427205e-02

439

440

441

Reading Occupations from file30

585

The lowest eigenvalue of the overlap matrix was 2.437261e-02

586

587

588

Reading Occupations from checkpoint file.

442

589

443

590

Symmetry block: A1 A2 B1 B2

444

591

DOCC: 3 0 1 1

448

595

wrote 6516 integrals to file92

449

596

450

597

iter total energy delta E delta P diiser

451

1 -76.0171507306 8.481562e+01 0.000000e+00 0.000000e+00

452

2 -76.0171509938 2.632823e-07 7.688512e-06 1.866242e-04

453

3 -76.0171510195 2.561707e-08 2.532881e-06 9.869070e-05

454

4 -76.0171510246 5.150810e-09 1.127514e-06 2.923145e-05

455

5 -76.0171510252 6.204459e-10 5.225887e-07 1.120458e-05

456

6 -76.0171510253 2.441425e-11 1.155623e-07 1.865144e-06

457

7 -76.0171510253 1.790568e-12 3.367951e-08 3.620456e-07

458

459

Correcting phases of orbitals.

598

1 -68.3612148392 7.713492e+01 0.000000e+00 0.000000e+00

599

2 -71.3815053502 3.020291e+00 1.125112e-01 1.174269e+00

600

3 -75.8971279981 4.515623e+00 1.030774e-01 8.910027e-01

601

4 -76.0100126680 1.128847e-01 2.998159e-03 1.753254e-01

602

5 -76.0163665629 6.353895e-03 9.568418e-04 3.613320e-02

603

6 -76.0165326278 1.660649e-04 1.547034e-04 1.103326e-02

604

7 -76.0165534731 2.084524e-05 7.755091e-05 3.772650e-03

605

8 -76.0165538828 4.097183e-07 9.819178e-06 3.053094e-04

606

9 -76.0165538966 1.379163e-08 2.448308e-06 6.029061e-05

607

10 -76.0165538973 6.861569e-10 6.107012e-07 1.132593e-05

608

11 -76.0165538973 1.307399e-11 6.510594e-08 1.346560e-06

460

609

461

610

Orbital energies (a.u.):

462

611

463

612

Doubly occupied orbitals

464

1A1 -20.569120 2A1 -1.320281 1B2 -0.678380

465

3A1 -0.563795 1B1 -0.494962

613

1A1 -20.569603 2A1 -1.318974 1B2 -0.677006

614

3A1 -0.563252 1B1 -0.494796

466

615

467

616

468

617

Unoccupied orbitals

469

4A1 0.202304 2B2 0.292515 3B2 0.980911

470

5A1 1.055732 6A1 1.129163 2B1 1.168634

471

4B2 1.295013 7A1 1.413478 1A2 1.802826

472

8A1 1.806979 3B1 1.918879 9A1 2.512268

473

5B2 2.537062 6B2 2.712048 2A2 2.920264

474

4B1 2.946593 10A1 3.290393 11A1 3.619398

475

7B2 3.874122 12A1 4.077412

476

477

478

SCF total energy = -76.017151025263

479

kinetic energy = 75.654796549881

480

nuc. attr. energy = -198.032972282870

481

elec. rep. energy = 46.361024707726

482

potential energy = -151.671947575144

483

virial theorem = 1.995233253674

618

4A1 0.201653 2B2 0.291693 3B2 0.979905

619

5A1 1.053391 6A1 1.129104 2B1 1.168614

620

4B2 1.295128 7A1 1.413004 1A2 1.802641

621

8A1 1.807235 3B1 1.918917 9A1 2.508342

622

5B2 2.534044 6B2 2.705932 2A2 2.917064

623

4B1 2.943021 10A1 3.284943 11A1 3.614109

624

7B2 3.870983 12A1 4.076109

625

626

627

SCF total energy = -76.016553897281

628

kinetic energy = 75.645310580102

629

nuc. attr. energy = -197.978579409975

630

elec. rep. energy = 46.316714932592

631

potential energy = -151.661864477383

632

virial theorem = 1.995116283255

484

633

wavefunction norm = 1.000000000000

485

634

******************************************************************************

486

tstop called on boromir.chem

487

Sat Aug 30 12:39:03 2003

635

tstop called on mac4704.local

636

Fri Apr 6 12:59:03 2007

488

637

489

user time = 0.01 seconds = 0.00 minutes

490

system time = 0.00 seconds = 0.00 minutes

638

user time = 0.02 seconds = 0.00 minutes

639

system time = 0.02 seconds = 0.00 minutes

491

640

total time = 0 seconds = 0.00 minutes

492

641

493

642

******* OPTKING: --energy_save

494

643

495

644

Cartesian geometry and possibly gradient in a.u. with masses

496

8.0 15.99491462 0.0000000000 0.0000000000 -0.1315964303

497

1.0 1.00782503 0.0000000000 1.4810300270 1.0442654232

498

1.0 1.00782503 0.0000000000 -1.4810300270 1.0442654232

645

8.0 15.99491462 -0.0000000000 -0.0000000000 -0.1319413983

646

1.0 1.00782503 0.0000000000 1.4853867704 1.0470028696

647

1.0 1.00782503 0.0000000000 -1.4853867704 1.0470028696

499

648

500

649

Simple Internal Coordinates and Values

501

650

Stretches

502

(1 1 2) (1.00070497)

503

(2 1 3) (1.00070497)

651

(1 1 2) (1.00352483)

652

(2 1 3) (1.00352483)

504

653

Bends

505

(3 2 1 3) (103.10445578)

654

(3 2 1 3) (103.12227890)

506

655

Saving energy.

656

Energy written: -76.0165538973

657

Deleting CC binary files

507

658

508

659

******** OPTKING execution completed ********

509

660

510

661

511

662

******* OPTKING: --disp_load

663

Reading symmetry information from root area of checkpoint.

664

665

Setting chkpt prefix to irrep A1 .

512

666

513

667

** Geometry for displacement 2 sent to chkpt. **

514

668

669

1 2 3

670

671

1 -0.0000000 -0.0000000 -0.1310787

672

2 0.0000000 1.4744968 1.0401570

673

3 0.0000000 -1.4744968 1.0401570

674

515

675

******** OPTKING execution completed ********

516

676

517

677

******************************************************************************

518

tstart called on boromir.chem

519

Sat Aug 30 12:39:03 2003

678

tstart called on mac4704.local

679

Fri Apr 6 12:59:03 2007

680

681

682

-Geometry before Center-of-Mass shift (a.u.):

683

Center X Y Z

684

------------ ----------------- ----------------- -----------------

685

OXYGEN -0.000000000000 -0.000000000000 -0.131078699897

686

HYDROGEN 0.000000000000 1.474496777584 1.040157044555

687

HYDROGEN 0.000000000000 -1.474496777584 1.040157044555

688

689

690

-Rotational constants (cm-1) :

691

A = 24.51522 B = 13.73699 C = 8.80381

692

It is an asymmetric top.

693

694

-Geometry after Center-of-Mass shift and reorientation (a.u.):

695

Center X Y Z

696

------------ ----------------- ----------------- -----------------

697

OXYGEN -0.000000000000 -0.000000000000 -0.131078699897

698

HYDROGEN 0.000000000000 1.474496777584 1.040157044555

699

HYDROGEN 0.000000000000 -1.474496777584 1.040157044555

700

701

702

-SYMMETRY INFORMATION:

703

Computational point group is C2v

704

Number of irr. rep. = 4

705

Number of atoms = 3

706

Number of unique atoms = 2

707

708

709

-BASIS SETS:

710

711

-Basis set on unique center 1:

712

( (S ( 5484.67166000 0.00183107)

713

( 825.23494600 0.01395017)

714

( 188.04695800 0.06844508)

715

( 52.96450000 0.23271434)

716

( 16.89757040 0.47019290)

717

( 5.79963534 0.35852085) )

718

(S ( 15.53961625 -0.11077755)

719

( 3.59993359 -0.14802626)

720

( 1.01376175 1.13076701) )

721

(S ( 0.27000582 1.00000000) )

722

(P ( 15.53961625 0.07087427)

723

( 3.59993359 0.33975284)

724

( 1.01376175 0.72715858) )

725

(P ( 0.27000582 1.00000000) )

726

(D ( 0.80000000 1.00000000) )

727

)

728

729

-Basis set on unique center 2:

730

( (S ( 18.73113696 0.03349460)

731

( 2.82539437 0.23472695)

732

( 0.64012169 0.81375733) )

733

(S ( 0.16127776 1.00000000) )

734

(P ( 1.10000000 1.00000000) )

735

)

736

737

738

-BASIS SET INFORMATION:

739

Total number of shells = 12

740

Number of primitives = 20

741

Number of AO = 25

742

Number of SO = 25

743

744

Irrep Number of SO

745

----- ------------

746

1 12

747

2 2

748

3 4

749

4 7

750

751

752

-Unique atoms in the canonical coordinate system (a.u.):

753

Center X Y Z

754

------------ ----------------- ----------------- -----------------

755

OXYGEN -0.000000000000 -0.000000000000 -0.131078699897

756

HYDROGEN 0.000000000000 1.474496777584 1.040157044555

757

758

759

-Geometry in the canonical coordinate system (a.u.):

760

Center X Y Z

761

------------ ----------------- ----------------- -----------------

762

OXYGEN -0.000000000000 -0.000000000000 -0.131078699897

763

HYDROGEN 0.000000000000 1.474496777584 1.040157044555

764

HYDROGEN 0.000000000000 -1.474496777584 1.040157044555

765

766

767

-Geometry in the canonical coordinate system (Angstrom):

768

Center X Y Z

769

------------ ----------------- ----------------- -----------------

770

OXYGEN -0.000000000000 -0.000000000000 -0.069363865814

771

HYDROGEN 0.000000000000 0.780270148421 0.550427443366

772

HYDROGEN 0.000000000000 -0.780270148421 0.550427443366

773

774

775

-Geometry in the reference coordinate system (a.u.):

776

Center X Y Z

777

------------ ----------------- ----------------- -----------------

778

OXYGEN -0.000000000000 -0.000000000000 -0.131078699897

779

HYDROGEN 0.000000000000 1.474496777584 1.040157044555

780

HYDROGEN 0.000000000000 -1.474496777584 1.040157044555

781

782

783

--------------------------------------------------------------------------

784

785

Nuclear Repulsion Energy (a.u.) = 8.835884419508

786

787

-The Interatomic Distances in angstroms:

788

789

1 2 3

790

791

1 0.0000000

792

2 0.9964752 0.0000000

793

3 0.9964752 1.5605403 0.0000000

794

795

Note: To print *all* bond angles, out-of-plane

796

angles, and torsion angles set print = 3

797

798

799

******************************************************************************

800

tstop called on mac4704.local

801

Fri Apr 6 12:59:03 2007

802

803

user time = 0.12 seconds = 0.00 minutes

804

system time = 0.02 seconds = 0.00 minutes

805

total time = 0 seconds = 0.00 minutes

806

******************************************************************************

807

tstart called on mac4704.local

808

Fri Apr 6 12:59:03 2007

520

809

521

810

--------------------------------------------

522

811

CINTS: An integrals program written in C

532

821

LIBINT's real type length = 64 bit

533

822

534

823

-CALCULATION CONSTANTS:

535

Label = 6-31G** SCF H2O

824

Label = 6-31G** SCF H2O

536

825

Number of atoms = 3

537

826

Number of atomic orbitals = 25

538

827

Number of symmetry orbitals = 25

539

828

Maximum AM in the basis = 2

540

829

541

830

-SYMMETRY INFORMATION;

542

Computational point group = C2v

831

Computational point group = C2v

543

832

Number of irreps = 4

833

544

834

Wrote 13617 two-electron integrals to IWL file 33

545

835

546

836

******************************************************************************

547

tstop called on boromir.chem

548

Sat Aug 30 12:39:03 2003

549

550

user time = 0.04 seconds = 0.00 minutes

551

system time = 0.01 seconds = 0.00 minutes

552

total time = 0 seconds = 0.00 minutes

553

******************************************************************************

554

tstart called on boromir.chem

555

Sat Aug 30 12:39:03 2003

556

557

558

------------------------------------------

559

560

CSCF3.0: An SCF program written in C

561

562

Written by too many people to mention here

563

564

------------------------------------------

565

566

I think the multiplicity is 1.

567

If this is wrong, please specify the MULTP keyword

568

569

label = 6-31G** SCF H2O

570

wfn = SCF

571

reference = RHF

572

multiplicity = 1

573

charge = 0

574

direct = false

575

dertype = NONE

576

convergence = 7

577

maxiter = 40

578

guess = AUTO

579

580

nuclear repulsion energy 8.8109091076621

581

582

using old vector from file30 as initial guess

583

energy from old vector: -76.01715103

584

585

level shift = 0.100000

586

diis scale factor = 1.000000

587

iterations before extrapolation = 0

588

6 error matrices will be kept

589

590

keeping integrals in 114320 bytes of core

591

592

The lowest eigenvalue of the overlap matrix was 2.422175e-02

593

594

595

Reading Occupations from file30

596

597

Symmetry block: A1 A2 B1 B2

598

DOCC: 3 0 1 1

599

SOCC: 0 0 0 0

600

601

reading integrals in the IWL format from files 33,35,36,37

602

wrote 6516 integrals to file92

603

604

iter total energy delta E delta P diiser

605

1 -76.0174394309 8.482835e+01 0.000000e+00 0.000000e+00

606

2 -76.0174404834 1.052465e-06 1.537696e-05 3.741313e-04

607

3 -76.0174405859 1.024967e-07 5.067441e-06 1.976493e-04

608

4 -76.0174406064 2.052147e-08 2.248628e-06 5.825072e-05

609

5 -76.0174406089 2.457938e-09 1.040227e-06 2.229700e-05

610

6 -76.0174406089 9.687540e-11 2.305837e-07 3.717911e-06

611

7 -76.0174406090 7.020162e-12 6.691509e-08 7.189969e-07

612

613

Correcting phases of orbitals.

614

615

Orbital energies (a.u.):

616

617

Doubly occupied orbitals

618

1A1 -20.568878 2A1 -1.320938 1B2 -0.679069

619

3A1 -0.564066 1B1 -0.495046

620

621

622

Unoccupied orbitals

623

4A1 0.202628 2B2 0.292924 3B2 0.981418

624

5A1 1.056905 6A1 1.129196 2B1 1.168643

625

4B2 1.294959 7A1 1.413715 1A2 1.802924

626

8A1 1.806854 3B1 1.918864 9A1 2.514229

627

5B2 2.538583 6B2 2.715107 2A2 2.921865

628

4B1 2.948380 10A1 3.293117 11A1 3.622066

629

7B2 3.875717 12A1 4.078070

630

631

632

SCF total energy = -76.017440608954

633

kinetic energy = 75.659573254845

634

nuc. attr. energy = -198.060275890402

635

elec. rep. energy = 46.383262026603

636

potential energy = -151.677013863799

637

virial theorem = 1.995292299356

638

wavefunction norm = 1.000000000000

639

******************************************************************************

640

tstop called on boromir.chem

641

Sat Aug 30 12:39:04 2003

642

643

user time = 0.03 seconds = 0.00 minutes

644

system time = 0.00 seconds = 0.00 minutes

837

tstop called on mac4704.local

838

Fri Apr 6 12:59:04 2007

839

840

user time = 0.05 seconds = 0.00 minutes

841

system time = 0.02 seconds = 0.00 minutes

645

842

total time = 1 seconds = 0.02 minutes

843

******************************************************************************

844

tstart called on mac4704.local

845

Fri Apr 6 12:59:04 2007

846

847

848

------------------------------------------

849

850

CSCF3.0: An SCF program written in C

851

852

Written by too many people to mention here

853

854

------------------------------------------

855

856

I think the multiplicity is 1.

857

If this is wrong, please specify the MULTP keyword

858

859

label = 6-31G** SCF H2O

860

wfn = SCF

861

reference = RHF

862

multiplicity = 1

863

charge = 0

864

direct = false

865

dertype = NONE

866

convergence = 7

867

maxiter = 40

868

guess = AUTO

869

870

nuclear repulsion energy 8.8358844195082

871

872

using old vector from file30 as initial guess

873

energy from old vector: -76.01655390

874

875

level shift = 0.100000

876

diis scale factor = 1.000000

877

iterations before extrapolation = 0

878

6 error matrices will be kept

879

880

keeping integrals in 114320 bytes of core

881

882

The lowest eigenvalue of the overlap matrix was 2.412112e-02

883

884

885

Reading Occupations from checkpoint file.

886

887

Symmetry block: A1 A2 B1 B2

888

DOCC: 3 0 1 1

889

SOCC: 0 0 0 0

890

891

reading integrals in the IWL format from files 33,35,36,37

892

wrote 6516 integrals to file92

893

894

iter total energy delta E delta P diiser

895

1 -76.0179720794 8.485386e+01 0.000000e+00 0.000000e+00

896

2 -76.0179983713 2.629184e-05 7.685746e-05 1.874068e-03

897

3 -76.0180008901 2.518766e-06 2.676908e-05 9.884736e-04

898

4 -76.0180014553 5.652750e-07 1.142016e-05 3.123232e-04

899

5 -76.0180015045 4.915159e-08 4.488081e-06 9.353029e-05

900

6 -76.0180015079 3.434309e-09 1.481542e-06 2.137798e-05

901

7 -76.0180015080 1.261782e-10 2.809698e-07 3.023202e-06

902

8 -76.0180015080 2.785328e-12 2.974537e-08 5.243687e-07

903

904

Correcting phases of orbitals.

905

906

Orbital energies (a.u.):

907

908

Doubly occupied orbitals

909

1A1 -20.568394 2A1 -1.322261 1B2 -0.680451

910

3A1 -0.564610 1B1 -0.495216

911

912

913

Unoccupied orbitals

914

4A1 0.203273 2B2 0.293739 3B2 0.982443

915

5A1 1.059256 6A1 1.129272 2B1 1.168657

916

4B2 1.294859 7A1 1.414191 1A2 1.803131

917

8A1 1.806613 3B1 1.918841 9A1 2.518150

918

5B2 2.541647 6B2 2.721228 2A2 2.925069

919

4B1 2.951957 10A1 3.298565 11A1 3.627450

920

7B2 3.878963 12A1 4.079402

921

922

923

SCF total energy = -76.018001508044

924

kinetic energy = 75.669196707427

925

nuc. attr. energy = -198.115101832108

926

elec. rep. energy = 46.427903616637

927

potential energy = -151.687198215471

928

virial theorem = 1.995411549979

929

wavefunction norm = 1.000000000000

930

******************************************************************************

931

tstop called on mac4704.local

932

Fri Apr 6 12:59:04 2007

933

934

user time = 0.02 seconds = 0.00 minutes

935

system time = 0.02 seconds = 0.00 minutes

936

total time = 0 seconds = 0.00 minutes

646

937

647

938

******* OPTKING: --energy_save

648

939

649

940

Cartesian geometry and possibly gradient in a.u. with masses

650

8.0 15.99491462 0.0000000000 0.0000000000 -0.1314238906

651

1.0 1.00782503 0.0000000000 1.4788520284 1.0428962581

652

1.0 1.00782503 0.0000000000 -1.4788520284 1.0428962581

941

8.0 15.99491462 -0.0000000000 -0.0000000000 -0.1310786999

942

1.0 1.00782503 0.0000000000 1.4744967776 1.0401570446

943

1.0 1.00782503 0.0000000000 -1.4744967776 1.0401570446

653

944

654

945

Simple Internal Coordinates and Values

655

946

Stretches

656

(1 1 2) (0.99929503)

657

(2 1 3) (0.99929503)

947

(1 1 2) (0.99647517)

948

(2 1 3) (0.99647517)

658

949

Bends

659

(3 2 1 3) (103.09554422)

950

(3 2 1 3) (103.07772110)

660

951

Saving energy.

952

Energy written: -76.0180015080

953

Deleting CC binary files

661

954

662

955

******** OPTKING execution completed ********

663

956

664

957

665

958

******* OPTKING: --disp_load

959

Reading symmetry information from root area of checkpoint.

960

961

Setting chkpt prefix to irrep A1 .

666

962

667

963

** Geometry for displacement 3 sent to chkpt. **

668

964

965

1 2 3

966

967

1 -0.0000000 -0.0000000 -0.1319588

968

2 0.0000000 1.4774137 1.0471413

969

3 0.0000000 -1.4774137 1.0471413

970

669

971

******** OPTKING execution completed ********

670

972

671

973

******************************************************************************

672

tstart called on boromir.chem

673

Sat Aug 30 12:39:04 2003

974

tstart called on mac4704.local

975

Fri Apr 6 12:59:04 2007

976

977

978

-Geometry before Center-of-Mass shift (a.u.):

979

Center X Y Z

980

------------ ----------------- ----------------- -----------------

981

OXYGEN -0.000000000000 -0.000000000000 -0.131958843035

982

HYDROGEN 0.000000000000 1.477413678034 1.047141299703

983

HYDROGEN 0.000000000000 -1.477413678034 1.047141299703

984

985

986

-Rotational constants (cm-1) :

987

A = 24.18929 B = 13.68280 C = 8.73934

988

It is an asymmetric top.

989

990

-Geometry after Center-of-Mass shift and reorientation (a.u.):

991

Center X Y Z

992

------------ ----------------- ----------------- -----------------

993

OXYGEN -0.000000000000 -0.000000000000 -0.131958843035

994

HYDROGEN 0.000000000000 1.477413678034 1.047141299703

995

HYDROGEN 0.000000000000 -1.477413678034 1.047141299703

996

997

998

-SYMMETRY INFORMATION:

999

Computational point group is C2v

1000

Number of irr. rep. = 4

1001

Number of atoms = 3

1002

Number of unique atoms = 2

1003

1004

1005

-BASIS SETS:

1006

1007

-Basis set on unique center 1:

1008

( (S ( 5484.67166000 0.00183107)

1009

( 825.23494600 0.01395017)

1010

( 188.04695800 0.06844508)

1011

( 52.96450000 0.23271434)

1012

( 16.89757040 0.47019290)

1013

( 5.79963534 0.35852085) )

1014

(S ( 15.53961625 -0.11077755)

1015

( 3.59993359 -0.14802626)

1016

( 1.01376175 1.13076701) )

1017

(S ( 0.27000582 1.00000000) )

1018

(P ( 15.53961625 0.07087427)

1019

( 3.59993359 0.33975284)

1020

( 1.01376175 0.72715858) )

1021

(P ( 0.27000582 1.00000000) )

1022

(D ( 0.80000000 1.00000000) )

1023

)

1024

1025

-Basis set on unique center 2:

1026

( (S ( 18.73113696 0.03349460)

1027

( 2.82539437 0.23472695)

1028

( 0.64012169 0.81375733) )

1029

(S ( 0.16127776 1.00000000) )

1030

(P ( 1.10000000 1.00000000) )

1031

)

1032

1033

1034

-BASIS SET INFORMATION:

1035

Total number of shells = 12

1036

Number of primitives = 20

1037

Number of AO = 25

1038

Number of SO = 25

1039

1040

Irrep Number of SO

1041

----- ------------

1042

1 12

1043

2 2

1044

3 4

1045

4 7

1046

1047

1048

-Unique atoms in the canonical coordinate system (a.u.):

1049

Center X Y Z

1050

------------ ----------------- ----------------- -----------------

1051

OXYGEN -0.000000000000 -0.000000000000 -0.131958843035

1052

HYDROGEN 0.000000000000 1.477413678034 1.047141299703

1053

1054

1055

-Geometry in the canonical coordinate system (a.u.):

1056

Center X Y Z

1057

------------ ----------------- ----------------- -----------------

1058

OXYGEN -0.000000000000 -0.000000000000 -0.131958843035

1059

HYDROGEN 0.000000000000 1.477413678034 1.047141299703

1060

HYDROGEN 0.000000000000 -1.477413678034 1.047141299703

1061

1062

1063

-Geometry in the canonical coordinate system (Angstrom):

1064

Center X Y Z

1065

------------ ----------------- ----------------- -----------------

1066

OXYGEN -0.000000000000 -0.000000000000 -0.069829617538

1067

HYDROGEN 0.000000000000 0.781813705777 0.554123352291

1068

HYDROGEN 0.000000000000 -0.781813705777 0.554123352291

1069

1070

1071

-Geometry in the reference coordinate system (a.u.):

1072

Center X Y Z

1073

------------ ----------------- ----------------- -----------------

1074

OXYGEN -0.000000000000 -0.000000000000 -0.131958843035

1075

HYDROGEN 0.000000000000 1.477413678034 1.047141299703

1076

HYDROGEN 0.000000000000 -1.477413678034 1.047141299703

1077

1078

1079

--------------------------------------------------------------------------

1080

1081

Nuclear Repulsion Energy (a.u.) = 8.802937900498

1082

1083

-The Interatomic Distances in angstroms:

1084

1085

1 2 3

1086

1087

1 0.0000000

1088

2 1.0002750 0.0000000

1089

3 1.0002750 1.5636274 0.0000000

1090

1091

Note: To print *all* bond angles, out-of-plane

1092

angles, and torsion angles set print = 3

1093

1094

1095

******************************************************************************

1096

tstop called on mac4704.local

1097

Fri Apr 6 12:59:04 2007

1098

1099

user time = 0.12 seconds = 0.00 minutes

1100

system time = 0.02 seconds = 0.00 minutes

1101

total time = 0 seconds = 0.00 minutes

1102

******************************************************************************

1103

tstart called on mac4704.local

1104

Fri Apr 6 12:59:04 2007

674

1105

675

1106

--------------------------------------------

676

1107

CINTS: An integrals program written in C

686

1117

LIBINT's real type length = 64 bit

687

1118

688

1119

-CALCULATION CONSTANTS:

689

Label = 6-31G** SCF H2O

1120

Label = 6-31G** SCF H2O

690

1121

Number of atoms = 3

691

1122

Number of atomic orbitals = 25

692

1123

Number of symmetry orbitals = 25

693

1124

Maximum AM in the basis = 2

694

1125

695

1126

-SYMMETRY INFORMATION;

696

Computational point group = C2v

1127

Computational point group = C2v

697

1128

Number of irreps = 4

1129

698

1130

Wrote 13617 two-electron integrals to IWL file 33

699

1131

700

1132

******************************************************************************

701

tstop called on boromir.chem

702

Sat Aug 30 12:39:04 2003

1133

tstop called on mac4704.local

1134

Fri Apr 6 12:59:04 2007

703

1135

704

user time = 0.04 seconds = 0.00 minutes

705

system time = 0.00 seconds = 0.00 minutes

1136

user time = 0.05 seconds = 0.00 minutes

1137

system time = 0.02 seconds = 0.00 minutes

706

1138

total time = 0 seconds = 0.00 minutes

707

1139

******************************************************************************

708

tstart called on boromir.chem

709

Sat Aug 30 12:39:04 2003

1140

tstart called on mac4704.local

1141

Fri Apr 6 12:59:04 2007

710

1142

711

1143

712

1144

------------------------------------------

720

1152

I think the multiplicity is 1.

721

1153

If this is wrong, please specify the MULTP keyword

722

1154

723

label = 6-31G** SCF H2O

1155

label = 6-31G** SCF H2O

724

1156

wfn = SCF

725

1157

reference = RHF

726

1158

multiplicity = 1

731

1163

maxiter = 40

732

1164

guess = AUTO

733

1165

734

nuclear repulsion energy 8.8043369551773

1166

nuclear repulsion energy 8.8029379004979

735

1167

736

1168

using old vector from file30 as initial guess

737

energy from old vector: -76.01744061

1169

energy from old vector: -76.01800151

738

1170

739

1171

level shift = 0.100000

740

1172

diis scale factor = 1.000000

743

1175

744

1176

keeping integrals in 114320 bytes of core

745

1177

746

The lowest eigenvalue of the overlap matrix was 2.424756e-02

747

748

749

Reading Occupations from file30

1178

The lowest eigenvalue of the overlap matrix was 2.425026e-02

1179

1180

1181

Reading Occupations from checkpoint file.

750

1182

751

1183

Symmetry block: A1 A2 B1 B2

752

1184

DOCC: 3 0 1 1

756

1188

wrote 6516 integrals to file92

757

1189

758

1190

iter total energy delta E delta P diiser

759

1 -76.0172820766 8.482162e+01 0.000000e+00 0.000000e+00

760

2 -76.0172824378 3.611814e-07 9.596483e-06 2.319497e-04

761

3 -76.0172824765 3.869341e-08 3.113779e-06 1.159902e-04

762

4 -76.0172824847 8.159219e-09 1.449384e-06 3.714558e-05

763

5 -76.0172824858 1.099480e-09 7.257560e-07 1.416327e-05

764

6 -76.0172824858 3.107914e-11 1.286250e-07 2.062779e-06

765

7 -76.0172824858 2.785328e-12 4.286188e-08 4.512683e-07

1191

1 -76.0172141271 8.482015e+01 0.000000e+00 0.000000e+00

1192

2 -76.0172231823 9.055206e-06 4.807583e-05 1.160127e-03

1193

3 -76.0172241420 9.596773e-07 1.633751e-05 5.804246e-04

1194

4 -76.0172243636 2.216849e-07 7.517424e-06 1.877955e-04

1195

5 -76.0172243829 1.923534e-08 2.905129e-06 5.520774e-05

1196

6 -76.0172243840 1.143775e-09 8.472213e-07 1.213714e-05

1197

7 -76.0172243841 4.851586e-11 1.759161e-07 1.958731e-06

1198

8 -76.0172243841 1.108447e-12 1.731080e-08 3.167572e-07

766

1199

767

1200

Correcting phases of orbitals.

768

1201

769

1202

Orbital energies (a.u.):

770

1203

771

1204

Doubly occupied orbitals

772

1A1 -20.569044 2A1 -1.320631 1B2 -0.678598

773

3A1 -0.564036 1B1 -0.495026

1205

1A1 -20.569220 2A1 -1.320716 1B2 -0.678095

1206

3A1 -0.564458 1B1 -0.495112

774

1207

775

1208

776

1209

Unoccupied orbitals

777

4A1 0.202449 2B2 0.292692 3B2 0.980949

778

5A1 1.056457 6A1 1.129134 2B1 1.168620

779

4B2 1.294976 7A1 1.413836 1A2 1.802999

780

8A1 1.806477 3B1 1.918672 9A1 2.513221

781

5B2 2.538081 6B2 2.713415 2A2 2.920672

782

4B1 2.947787 10A1 3.291514 11A1 3.620647

783

7B2 3.875048 12A1 4.077506

784

785

786

SCF total energy = -76.017282485808

787

kinetic energy = 75.657091655344

788

nuc. attr. energy = -198.045662328646

789

elec. rep. energy = 46.371288187493

790

potential energy = -151.674374141152

791

virial theorem = 1.995261724457

1210

4A1 0.202382 2B2 0.292582 3B2 0.980093

1211

5A1 1.057007 6A1 1.128954 2B1 1.168546

1212

4B2 1.294940 7A1 1.414801 1A2 1.803497

1213

8A1 1.804716 3B1 1.917873 9A1 2.513109

1214

5B2 2.539092 6B2 2.712805 2A2 2.919102

1215

4B1 2.948987 10A1 3.290519 11A1 3.620327

1216

7B2 3.875564 12A1 4.076577

1217

1218

1219

SCF total energy = -76.017224384069

1220

kinetic energy = 75.656729049985

1221

nuc. attr. energy = -198.041852133018

1222

elec. rep. energy = 46.367898698965

1223

potential energy = -151.673953434054

1224

virial theorem = 1.995257715116

792

1225

wavefunction norm = 1.000000000000

793

1226

******************************************************************************

794

tstop called on boromir.chem

795

Sat Aug 30 12:39:04 2003

1227

tstop called on mac4704.local

1228

Fri Apr 6 12:59:04 2007

796

1229

797

user time = 0.01 seconds = 0.00 minutes

798

system time = 0.00 seconds = 0.00 minutes

1230

user time = 0.02 seconds = 0.00 minutes

1231

system time = 0.02 seconds = 0.00 minutes

799

1232

total time = 0 seconds = 0.00 minutes

800

1233

801

1234

******* OPTKING: --energy_save

802

1235

803

1236

Cartesian geometry and possibly gradient in a.u. with masses

804

8.0 15.99491462 0.0000000000 0.0000000000 -0.1315999480

805

1.0 1.00782503 0.0000000000 1.4794363969 1.0442933373

806

1.0 1.00782503 0.0000000000 -1.4794363969 1.0442933373

1237

8.0 15.99491462 -0.0000000000 -0.0000000000 -0.1319588430

1238

1.0 1.00782503 0.0000000000 1.4774136780 1.0471412997

1239

1.0 1.00782503 0.0000000000 -1.4774136780 1.0471412997

807

1240

808

1241

Simple Internal Coordinates and Values

809

1242

Stretches

810

(1 1 2) (1.00005499)

811

(2 1 3) (1.00005499)

1243

(1 1 2) (1.00027495)

1244

(2 1 3) (1.00027495)

812

1245

Bends

813

(3 2 1 3) (103.04287774)

1246

(3 2 1 3) (102.81438871)

814

1247

Saving energy.

1248

Energy written: -76.0172243841

1249

Deleting CC binary files

815

1250

816

1251

******** OPTKING execution completed ********

817

1252

818

1253

819

1254

******* OPTKING: --disp_load

1255

Reading symmetry information from root area of checkpoint.

1256

1257

Setting chkpt prefix to irrep A1 .

820

1258

821

1259

** Geometry for displacement 4 sent to chkpt. **

822

1260

1261

1 2 3

1262

1263

1 -0.0000000 -0.0000000 -0.1310609

1264

2 0.0000000 1.4824575 1.0400158

1265

3 0.0000000 -1.4824575 1.0400158

1266

823

1267

******** OPTKING execution completed ********

824

1268

825

1269

******************************************************************************

826

tstart called on boromir.chem

827

Sat Aug 30 12:39:04 2003

1270

tstart called on mac4704.local

1271

Fri Apr 6 12:59:04 2007

1272

1273

1274

-Geometry before Center-of-Mass shift (a.u.):

1275

Center X Y Z

1276

------------ ----------------- ----------------- -----------------

1277

OXYGEN -0.000000000000 -0.000000000000 -0.131060897202

1278

HYDROGEN 0.000000000000 1.482457511013 1.040015773708

1279

HYDROGEN 0.000000000000 -1.482457511013 1.040015773708

1280

1281

1282

-Rotational constants (cm-1) :

1283

A = 24.52188 B = 13.58985 C = 8.74399

1284

It is an asymmetric top.

1285

1286

-Geometry after Center-of-Mass shift and reorientation (a.u.):

1287

Center X Y Z

1288

------------ ----------------- ----------------- -----------------

1289

OXYGEN -0.000000000000 -0.000000000000 -0.131060897202

1290

HYDROGEN 0.000000000000 1.482457511013 1.040015773708

1291

HYDROGEN 0.000000000000 -1.482457511013 1.040015773708

1292

1293

1294

-SYMMETRY INFORMATION:

1295

Computational point group is C2v

1296

Number of irr. rep. = 4

1297

Number of atoms = 3

1298

Number of unique atoms = 2

1299

1300

1301

-BASIS SETS:

1302

1303

-Basis set on unique center 1:

1304

( (S ( 5484.67166000 0.00183107)

1305

( 825.23494600 0.01395017)

1306

( 188.04695800 0.06844508)

1307

( 52.96450000 0.23271434)

1308

( 16.89757040 0.47019290)

1309

( 5.79963534 0.35852085) )

1310

(S ( 15.53961625 -0.11077755)

1311

( 3.59993359 -0.14802626)

1312

( 1.01376175 1.13076701) )

1313

(S ( 0.27000582 1.00000000) )

1314

(P ( 15.53961625 0.07087427)

1315

( 3.59993359 0.33975284)

1316

( 1.01376175 0.72715858) )

1317

(P ( 0.27000582 1.00000000) )

1318

(D ( 0.80000000 1.00000000) )

1319

)

1320

1321

-Basis set on unique center 2:

1322

( (S ( 18.73113696 0.03349460)

1323

( 2.82539437 0.23472695)

1324

( 0.64012169 0.81375733) )

1325

(S ( 0.16127776 1.00000000) )

1326

(P ( 1.10000000 1.00000000) )

1327

)

1328

1329

1330

-BASIS SET INFORMATION:

1331

Total number of shells = 12

1332

Number of primitives = 20

1333

Number of AO = 25

1334

Number of SO = 25

1335

1336

Irrep Number of SO

1337

----- ------------

1338

1 12

1339

2 2

1340

3 4

1341

4 7

1342

1343

1344

-Unique atoms in the canonical coordinate system (a.u.):

1345

Center X Y Z

1346

------------ ----------------- ----------------- -----------------

1347

OXYGEN -0.000000000000 -0.000000000000 -0.131060897202

1348

HYDROGEN 0.000000000000 1.482457511013 1.040015773708

1349

1350

1351

-Geometry in the canonical coordinate system (a.u.):

1352

Center X Y Z

1353

------------ ----------------- ----------------- -----------------

1354

OXYGEN -0.000000000000 -0.000000000000 -0.131060897202

1355

HYDROGEN 0.000000000000 1.482457511013 1.040015773708

1356

HYDROGEN 0.000000000000 -1.482457511013 1.040015773708

1357

1358

1359

-Geometry in the canonical coordinate system (Angstrom):

1360

Center X Y Z

1361

------------ ----------------- ----------------- -----------------

1362

OXYGEN -0.000000000000 -0.000000000000 -0.069354445033

1363

HYDROGEN 0.000000000000 0.784482787437 0.550352686047

1364

HYDROGEN 0.000000000000 -0.784482787437 0.550352686047

1365

1366

1367

-Geometry in the reference coordinate system (a.u.):

1368

Center X Y Z

1369

------------ ----------------- ----------------- -----------------

1370

OXYGEN -0.000000000000 -0.000000000000 -0.131060897202

1371

HYDROGEN 0.000000000000 1.482457511013 1.040015773708

1372

HYDROGEN 0.000000000000 -1.482457511013 1.040015773708

1373

1374

1375

--------------------------------------------------------------------------

1376

1377

Nuclear Repulsion Energy (a.u.) = 8.806442390299

1378

1379

-The Interatomic Distances in angstroms:

1380

1381

1 2 3

1382

1383

1 0.0000000

1384

2 0.9997250 0.0000000

1385

3 0.9997250 1.5689656 0.0000000

1386

1387

Note: To print *all* bond angles, out-of-plane

1388

angles, and torsion angles set print = 3

1389

1390

1391

******************************************************************************

1392

tstop called on mac4704.local

1393

Fri Apr 6 12:59:04 2007

1394

1395

user time = 0.12 seconds = 0.00 minutes

1396

system time = 0.02 seconds = 0.00 minutes

1397

total time = 0 seconds = 0.00 minutes

1398

******************************************************************************

1399

tstart called on mac4704.local

1400

Fri Apr 6 12:59:04 2007

828

1401

829

1402

--------------------------------------------

830

1403

CINTS: An integrals program written in C

840

1413

LIBINT's real type length = 64 bit

841

1414

842

1415

-CALCULATION CONSTANTS:

843

Label = 6-31G** SCF H2O

1416

Label = 6-31G** SCF H2O

844

1417

Number of atoms = 3

845

1418

Number of atomic orbitals = 25

846

1419

Number of symmetry orbitals = 25

847

1420

Maximum AM in the basis = 2

848

1421

849

1422

-SYMMETRY INFORMATION;

850

Computational point group = C2v

1423

Computational point group = C2v

851

1424

Number of irreps = 4

1425

852

1426

Wrote 13617 two-electron integrals to IWL file 33

853

1427

854

1428

******************************************************************************

855

tstop called on boromir.chem

856

Sat Aug 30 12:39:04 2003

1429

tstop called on mac4704.local

1430

Fri Apr 6 12:59:04 2007

857

1431

858

user time = 0.04 seconds = 0.00 minutes

859

system time = 0.01 seconds = 0.00 minutes

1432

user time = 0.05 seconds = 0.00 minutes

1433

system time = 0.02 seconds = 0.00 minutes

860

1434

total time = 0 seconds = 0.00 minutes

861

1435

******************************************************************************

862

tstart called on boromir.chem

863

Sat Aug 30 12:39:04 2003

1436

tstart called on mac4704.local

1437

Fri Apr 6 12:59:04 2007

864

1438

865

1439

866

1440

------------------------------------------

874

1448

I think the multiplicity is 1.

875

1449

If this is wrong, please specify the MULTP keyword

876

1450

877

label = 6-31G** SCF H2O

1451

label = 6-31G** SCF H2O

878

1452

wfn = SCF

879

1453

reference = RHF

880

1454

multiplicity = 1

885

1459

maxiter = 40

886

1460

guess = AUTO

887

1461

888

nuclear repulsion energy 8.8050378551708

1462

nuclear repulsion energy 8.8064423902991

889

1463

890

1464

using old vector from file30 as initial guess

891

energy from old vector: -76.01728249

1465

energy from old vector: -76.01722438

892

1466

893

1467

level shift = 0.100000

894

1468

diis scale factor = 1.000000

897

1471

898

1472

keeping integrals in 114320 bytes of core

899

1473

900

The lowest eigenvalue of the overlap matrix was 2.424624e-02

901

902

903

Reading Occupations from file30

1474

The lowest eigenvalue of the overlap matrix was 2.424365e-02

1475

1476

1477

Reading Occupations from checkpoint file.

904

1478

905

1479

Symmetry block: A1 A2 B1 B2

906

1480

DOCC: 3 0 1 1

910

1484

wrote 6516 integrals to file92

911

1485

912

1486

iter total energy delta E delta P diiser

913

1 -76.0173103286 8.482235e+01 0.000000e+00 0.000000e+00

914

2 -76.0173104708 1.422272e-07 6.678677e-06 1.522683e-04

915

3 -76.0173104808 9.976873e-09 1.792708e-06 4.230678e-05

916

4 -76.0173104820 1.280057e-09 5.277137e-07 1.523621e-05

917

5 -76.0173104823 2.791580e-10 3.622308e-07 6.479559e-06

918

6 -76.0173104823 9.492851e-12 7.800736e-08 1.014619e-06

1487

1 -76.0173605272 8.482380e+01 0.000000e+00 0.000000e+00

1488

2 -76.0173640823 3.555086e-06 3.339580e-05 7.606057e-04

1489

3 -76.0173643321 2.498272e-07 9.210397e-06 2.110496e-04

1490

4 -76.0173643659 3.377343e-08 2.768467e-06 7.415645e-05

1491

5 -76.0173643709 5.059604e-09 1.483884e-06 2.819205e-05

1492

6 -76.0173643712 2.460752e-10 4.192352e-07 5.503274e-06

1493

7 -76.0173643712 5.144329e-12 5.370302e-08 6.345535e-07

919

1494

920

1495

Correcting phases of orbitals.

921

1496

922

1497

Orbital energies (a.u.):

923

1498

924

1499

Doubly occupied orbitals

925

1A1 -20.568955 2A1 -1.320588 1B2 -0.678850

926

3A1 -0.563825 1B1 -0.494982

1500

1A1 -20.568778 2A1 -1.320502 1B2 -0.679352

1501

3A1 -0.563403 1B1 -0.494895

927

1502

928

1503

929

1504

Unoccupied orbitals

930

4A1 0.202483 2B2 0.292747 3B2 0.981380

931

5A1 1.056179 6A1 1.129224 2B1 1.168657

932

4B2 1.294995 7A1 1.413357 1A2 1.802751

933

8A1 1.807355 3B1 1.919071 9A1 2.513276

934

5B2 2.537560 6B2 2.713743 2A2 2.921458

935

4B1 2.947184 10A1 3.291993 11A1 3.620815

936

7B2 3.874786 12A1 4.077976

937

938

939

SCF total energy = -76.017310482337

940

kinetic energy = 75.657272192258

941

nuc. attr. energy = -198.047567463595

942

elec. rep. energy = 46.372984789000

943

potential energy = -151.674582674595

944

virial theorem = 1.995263732855

1505

4A1 0.202548 2B2 0.292857 3B2 0.982245

1506

5A1 1.055614 6A1 1.129406 2B1 1.168732

1507

4B2 1.295035 7A1 1.412405 1A2 1.802256

1508

8A1 1.809108 3B1 1.919869 9A1 2.513386

1509

5B2 2.536489 6B2 2.714444 2A2 2.923035

1510

4B1 2.945972 10A1 3.292914 11A1 3.621168

1511

7B2 3.874257 12A1 4.078923

1512

1513

1514

SCF total energy = -76.017364371187

1515

kinetic energy = 75.657634866175

1516

nuc. attr. energy = -198.051385447457

1517

elec. rep. energy = 46.376386210095

1518

potential energy = -151.674999237362

1519

virial theorem = 1.995267798246

945

1520

wavefunction norm = 1.000000000000

946

1521

******************************************************************************

947

tstop called on boromir.chem

948

Sat Aug 30 12:39:04 2003

1522

tstop called on mac4704.local

1523

Fri Apr 6 12:59:04 2007

949

1524

950

user time = 0.02 seconds = 0.00 minutes

951

system time = 0.00 seconds = 0.00 minutes

1525

user time = 0.00 seconds = 0.00 minutes

1526

system time = 0.02 seconds = 0.00 minutes

952

1527

total time = 0 seconds = 0.00 minutes

953

1528

954

1529

******* OPTKING: --energy_save

955

1530

956

1531

Cartesian geometry and possibly gradient in a.u. with masses

957

8.0 15.99491462 0.0000000000 0.0000000000 -0.1314203586

958

1.0 1.00782503 0.0000000000 1.4804451642 1.0428682304

959

1.0 1.00782503 0.0000000000 -1.4804451642 1.0428682304

1532

8.0 15.99491462 -0.0000000000 -0.0000000000 -0.1310608972

1533

1.0 1.00782503 0.0000000000 1.4824575110 1.0400157737

1534

1.0 1.00782503 0.0000000000 -1.4824575110 1.0400157737

960

1535

961

1536

Simple Internal Coordinates and Values

962

1537

Stretches

963

(1 1 2) (0.99994501)

964

(2 1 3) (0.99994501)

1538

(1 1 2) (0.99972505)

1539

(2 1 3) (0.99972505)

965

1540

Bends

966

(3 2 1 3) (103.15712226)

1541

(3 2 1 3) (103.38561129)

967

1542

Saving energy.

1543

Energy written: -76.0173643712

1544

Deleting CC binary files

1545

Last displacement done, resetting checkpoint prefix.

968

1546

969

1547

******** OPTKING execution completed ********

970

1548

972

1550

******* OPTKING: --grad_energy

973

1551

974

1552

Cartesian geometry and possibly gradient in a.u. with masses

975

8.0 15.99491462 0.0000000000 0.0000000000 -0.1314203586

976

1.0 1.00782503 0.0000000000 1.4804451642 1.0428682304

977

1.0 1.00782503 0.0000000000 -1.4804451642 1.0428682304

1553

8.0 15.99491462 -0.0000000000 -0.0000000000 -0.1315101651

1554

1.0 1.00782503 0.0000000000 1.4799409967 1.0435808775

1555

1.0 1.00782503 0.0000000000 -1.4799409967 1.0435808775

978

1556

979

1557

Simple Internal Coordinates and Values

980

1558

Stretches

981

(1 1 2) (0.99994501)

982

(2 1 3) (0.99994501)

1559

(1 1 2) (1.00000000)

1560

(2 1 3) (1.00000000)

983

1561

Bends

984

(3 2 1 3) (103.15712226)

1562

(3 2 1 3) (103.10000000)

985

1563

986

1564

** Calculating file11.dat from energies. **

987

1565

991

1569

("A1 " (1 2 3)

992

1570

(-0.05 -0.05 1.00))

993

1571

)

994

Displacement energies, Check for precision!

995

-76.0171510253

996

-76.0174406090

997

-76.0172824858

998

-76.0173104823

1572

Energies of displaced geometries. Check for precision!

1573

Coordinate 0: -76.0165538973 -76.0180015080

1574

Coordinate 1: -76.0172243841 -76.0173643712

1575

1576

Internal coordinate forces

1577

0.6311212063

1578

0.0610307975

999

1579

1000

1580

******** OPTKING execution completed ********

1001

1581

1005

1585

------------------------------------------------------

1006

1586

1007

1587

Cartesian geometry and possibly gradient in a.u. with masses

1008

8.0 15.99491462 0.0000000000 0.0000000000 -0.1315101651

1588

8.0 15.99491462 -0.0000000000 -0.0000000000 -0.1315101651

1009

1589

1.0 1.00782503 0.0000000000 1.4799409967 1.0435808775

1010

1590

1.0 1.00782503 0.0000000000 -1.4799409967 1.0435808775

1011

-0.0000000000 -0.0000000000 -0.0699171581

1012

-0.0000000000 0.0417337456 0.0349585790

1013

-0.0000000000 -0.0417337456 0.0349585790

1591

-0.0000000000 -0.0000000000 -0.0699052522

1592

0.0000000000 0.0417238322 0.0349526261

1593

0.0000000000 -0.0417238322 0.0349526261

1594

Searching for geometrical constraints...none found.

1014

1595

1015

1596

Simple Internal Coordinates and Values

1016

1597

Stretches

1043

1624

Scaling displacements by 1.000000

1044

1625

1045

1626

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad

1046

Value Force Displacement New Value

1047

1 -1.5498691790 0.6312553515 0.0838354217 -1.4660337573

1048

2 1.6840042396 0.0610288459 0.0234387932 1.7074430327

1049

MAX force: 0.6312553515 RMS force: 0.4484461165

1627

Value Force Displacement New Value

1628

1 -1.54986918 0.63112121 0.08381610 -1.46605308

1629

2 1.68400424 0.06103080 0.02345508 1.70745932

1630

MAX force: 0.6311212063 RMS force: 0.4483518346

1050

1631

1051

1632

Back-transformation to cartesian coordinates...

1052

1633

Iter RMS Delta(dx) RMS Delta(dq)

1053

2 0.027154887621 0.000766281230

1054

3 0.000226444353 0.000000140987

1055

4 0.000000061952 0.000000000000

1634

2 0.027149283431 0.000766917868

1635

3 0.000226638600 0.000000141231

1636

4 0.000000062056 0.000000000000

1056

1637

Convergence to displaced geometry took 4 iterations.

1057

1638

1058

1639

New Cartesian Geometry in a.u.

1059

8.0 0.0000000000 0.0000000000 -0.1222529075

1060

1.0 0.0000000000 1.3998191736 0.9701211794

1061

1.0 0.0000000000 -1.3998191736 0.9701211794

1640

8.0 0.0000000000 0.0000000000 -0.1222531729

1641

1.0 0.0000000000 1.3998478196 0.9701232855

1642

1.0 0.0000000000 -1.3998478196 0.9701232855

1062

1643

1063

1644

Geometry written to chkpt

1064

1645

1065

1646

******** OPTKING execution completed ********

1066

1647

1067

1648

******************************************************************************

1068

tstart called on boromir.chem

1069

Sat Aug 30 12:39:04 2003

1649

tstart called on mac4704.local

1650

Fri Apr 6 12:59:05 2007

1070

1651

1071

1652

--------------------------------------------

1072

1653

CINTS: An integrals program written in C

1082

1663

LIBINT's real type length = 64 bit

1083

1664

1084

1665

-CALCULATION CONSTANTS:

1085

Label = 6-31G** SCF H2O

1666

Label = 6-31G** SCF H2O

1086

1667

Number of atoms = 3

1087

1668

Number of atomic orbitals = 25

1088

1669

Number of symmetry orbitals = 25

1089

1670

Maximum AM in the basis = 2

1090

1671

1091

1672

-SYMMETRY INFORMATION;

1092

Computational point group = C2v

1673

Computational point group = C2v

1093

1674

Number of irreps = 4

1675

1094

1676

Wrote 13617 two-electron integrals to IWL file 33

1095

1677

1096

1678

******************************************************************************

1097

tstop called on boromir.chem

1098

Sat Aug 30 12:39:04 2003

1679

tstop called on mac4704.local

1680

Fri Apr 6 12:59:05 2007

1099

1681

1100

user time = 0.04 seconds = 0.00 minutes

1101

system time = 0.00 seconds = 0.00 minutes

1682

user time = 0.05 seconds = 0.00 minutes

1683

system time = 0.02 seconds = 0.00 minutes

1102

1684

total time = 0 seconds = 0.00 minutes

1103

1685

******************************************************************************

1104

tstart called on boromir.chem

1105

Sat Aug 30 12:39:04 2003

1686

tstart called on mac4704.local

1687

Fri Apr 6 12:59:05 2007

1106

1688

1107

1689

1108

1690

------------------------------------------

1116

1698

I think the multiplicity is 1.

1117

1699

If this is wrong, please specify the MULTP keyword

1118

1700

1119

label = 6-31G** SCF H2O

1701

label = 6-31G** SCF H2O

1120

1702

wfn = SCF

1121

1703

reference = RHF

1122

1704

multiplicity = 1

1127

1709

maxiter = 40

1128

1710

guess = AUTO

1129

1711

1130

nuclear repulsion energy 9.3681996409484

1712

nuclear repulsion energy 9.3680703205270

1131

1713

1132

1714

using old vector from file30 as initial guess

1133

energy from old vector: -76.01731048

1715

energy from old vector: -76.01729657

1134

1716

1135

1717

level shift = 0.100000

1136

1718

diis scale factor = 1.000000

1139

1721

1140

1722

keeping integrals in 114320 bytes of core

1141

1723

1142

The lowest eigenvalue of the overlap matrix was 2.211863e-02

1143

1144

1145

Reading Occupations from file30

1724

The lowest eigenvalue of the overlap matrix was 2.211910e-02

1725

1726

1727

Reading Occupations from checkpoint file.

1146

1728

1147

1729

Symmetry block: A1 A2 B1 B2

1148

1730

DOCC: 3 0 1 1

1152

1734

wrote 6516 integrals to file92

1153

1735

1154

1736

iter total energy delta E delta P diiser

1155

1 -76.0211134699 8.538931e+01 0.000000e+00 0.000000e+00

1156

2 -76.0232243360 2.110866e-03 7.067867e-04 1.778790e-02

1157

3 -76.0234308430 2.065070e-04 2.325003e-04 8.730371e-03

1158

4 -76.0234702741 3.943116e-05 9.880815e-05 2.547729e-03

1159

5 -76.0234748454 4.571274e-06 4.759528e-05 8.945052e-04

1160

6 -76.0234750079 1.624729e-07 1.016672e-05 1.555574e-04

1161

7 -76.0234750172 9.309176e-09 2.633507e-06 3.109820e-05

1162

8 -76.0234750173 1.314788e-10 2.208035e-07 4.337913e-06

1163

9 -76.0234750173 5.940137e-12 3.852147e-08 8.693526e-07

1737

1 -76.0211066321 8.538918e+01 0.000000e+00 0.000000e+00

1738

2 -76.0232235999 2.116968e-03 7.084025e-04 1.782713e-02

1739

3 -76.0234293782 2.057783e-04 2.401687e-04 8.744400e-03

1740

4 -76.0234716341 4.225596e-05 1.022748e-04 2.718062e-03

1741

5 -76.0234751620 3.527886e-06 4.058357e-05 7.516701e-04

1742

6 -76.0234753743 2.122633e-07 1.242712e-05 1.746451e-04

1743

7 -76.0234753808 6.493252e-09 2.124029e-06 2.803206e-05

1744

8 -76.0234753809 1.170548e-10 1.881692e-07 3.522015e-06

1745

9 -76.0234753809 6.153300e-12 4.241306e-08 8.095081e-07

1164

1746

1165

1747

Correcting phases of orbitals.

1166

1748

1167

1749

Orbital energies (a.u.):

1168

1750

1169

1751

Doubly occupied orbitals

1170

1A1 -20.557721 2A1 -1.350031 1B2 -0.712174

1171

3A1 -0.572838 1B1 -0.498636

1752

1A1 -20.557722 2A1 -1.350023 1B2 -0.712169

1753

3A1 -0.572834 1B1 -0.498635

1172

1754

1173

1755

1174

1756

Unoccupied orbitals

1175

4A1 0.215703 2B2 0.309253 3B2 1.010844

1176

5A1 1.099576 6A1 1.137888 2B1 1.168359

1177

4B2 1.295615 7A1 1.418975 1A2 1.807217

1178

8A1 1.814834 3B1 1.925188 9A1 2.595321

1179

5B2 2.601196 6B2 2.845035 2A2 2.998477

1180

4B1 3.015455 10A1 3.410755 11A1 3.751270

1181

7B2 3.958702 12A1 4.121177

1182

1183

1184

SCF total energy = -76.023475017343

1185

kinetic energy = 75.882180546064

1186

nuc. attr. energy = -199.282732030471

1187

elec. rep. energy = 47.377076467064

1188

potential energy = -151.905655563407

1189

virial theorem = 1.998141436297

1757

4A1 0.215701 2B2 0.309250 3B2 1.010842

1758

5A1 1.099567 6A1 1.137881 2B1 1.168360

1759

4B2 1.295614 7A1 1.418969 1A2 1.807213

1760

8A1 1.814842 3B1 1.925190 9A1 2.595302

1761

5B2 2.601172 6B2 2.845009 2A2 2.998468

1762

4B1 3.015432 10A1 3.410733 11A1 3.751241

1763

7B2 3.958674 12A1 4.121170

1764

1765

1766

SCF total energy = -76.023475380890

1767

kinetic energy = 75.882125951683

1768

nuc. attr. energy = -199.282453509229

1769

elec. rep. energy = 47.376852176656

1770

potential energy = -151.905601332573

1771

virial theorem = 1.998140713398

1190

1772

wavefunction norm = 1.000000000000

1191

1773

******************************************************************************

1192

tstop called on boromir.chem

1193

Sat Aug 30 12:39:04 2003

1774

tstop called on mac4704.local

1775

Fri Apr 6 12:59:05 2007

1194

1776

1195

user time = 0.00 seconds = 0.00 minutes

1196

system time = 0.01 seconds = 0.00 minutes

1777

user time = 0.02 seconds = 0.00 minutes

1778

system time = 0.02 seconds = 0.00 minutes

1197

1779

total time = 0 seconds = 0.00 minutes

1198

1780

1199

1781

******* OPTKING: --disp_irrep --irrep 1

1200

1782

1201

1783

Cartesian geometry and possibly gradient in a.u. with masses

1202

8.0 15.99491462 0.0000000000 0.0000000000 -0.1222529075

1203

1.0 1.00782503 0.0000000000 1.3998191736 0.9701211794

1204

1.0 1.00782503 0.0000000000 -1.3998191736 0.9701211794

1784

8.0 15.99491462 0.0000000000 0.0000000000 -0.1222531729

1785

1.0 1.00782503 0.0000000000 1.3998478196 0.9701232855

1786

1.0 1.00782503 0.0000000000 -1.3998478196 0.9701232855

1205

1787

1206

1788

Simple Internal Coordinates and Values

1207

1789

Stretches

1208

(1 1 2) (0.93961003)

1209

(2 1 3) (0.93961003)

1790

(1 1 2) (0.93962275)

1791

(2 1 3) (0.93962275)

1210

1792

Bends

1211

(3 2 1 3) (104.06532462)

1793

(3 2 1 3) (104.06634130)

1212

1794

1213

1795

Symmetry Adapted Internal Coordinates = (

1214

1796

("A1 " (1 2 3)

1222

1804

Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

1223

1805

1224

1806

Displacement Matrix

1225

-0.00100 0.00000 0.00000

1226

0.00100 0.00000 0.00000

1227

0.00000 -0.00100 0.00000

1228

0.00000 0.00100 0.00000

1807

-0.00500 0.00000 0.00000

1808

0.00500 0.00000 0.00000

1809

0.00000 -0.00500 0.00000

1810

0.00000 0.00500 0.00000

1229

1811

1230

1812

Back-transformation to cartesian coordinates...

1231

1813

Iter RMS Delta(dx) RMS Delta(dq)

1232

2 0.000321349759 0.000000033667

1233

3 0.000000012039 0.000000000000

1234

Convergence to displaced geometry took 3 iterations.

1814

2 0.001606750441 0.000000839140

1815

3 0.000000300978 0.000000000000

1816

4 0.000000000000 0.000000000000

1817

Convergence to displaced geometry took 4 iterations.

1235

1818

1236

1819

Displaced geometry 1 in a.u.

1237

1820

1238

8.0 0.0000000000 0.0000000000 -0.1223385345

1239

1.0 0.0000000000 1.4009119287 0.9708006605

1240

1.0 0.0000000000 -1.4009119287 0.9708006605

1821

8.0 0.0000000000 -0.0000000000 -0.1226812086

1822

1.0 0.0000000000 1.4053122481 0.9735199042

1823

1.0 0.0000000000 -1.4053122481 0.9735199042

1241

1824

1242

1825

Back-transformation to cartesian coordinates...

1243

1826

Iter RMS Delta(dx) RMS Delta(dq)

1244

2 0.000321349759 0.000000033717

1245

3 0.000000012039 0.000000000000

1246

Convergence to displaced geometry took 3 iterations.

1827

2 0.001606750441 0.000000845454

1828

3 0.000000300984 0.000000000000

1829

4 0.000000000000 0.000000000000

1830

Convergence to displaced geometry took 4 iterations.

1247

1831

1248

1832

Displaced geometry 2 in a.u.

1249

1833

1250

8.0 0.0000000000 0.0000000000 -0.1221672712

1251

1.0 0.0000000000 1.3987264802 0.9694416244

1252

1.0 0.0000000000 -1.3987264802 0.9694416244

1834

8.0 0.0000000000 -0.0000000000 -0.1218249040

1835

1.0 0.0000000000 1.3943849317 0.9667248167

1836

1.0 0.0000000000 -1.3943849317 0.9667248167

1253

1837

1254

1838

Back-transformation to cartesian coordinates...

1255

1839

Iter RMS Delta(dx) RMS Delta(dq)

1256

2 0.000204988351 0.000000101106

1257

3 0.000000055504 0.000000000000

1258

Convergence to displaced geometry took 3 iterations.

1840

2 0.001024954644 0.000002528678

1841

3 0.000001387642 0.000000000003

1842

4 0.000000000001 0.000000000000

1843

Convergence to displaced geometry took 4 iterations.

1259

1844

1260

1845

Displaced geometry 3 in a.u.

1261

1846

1262

8.0 0.0000000000 -0.0000000000 -0.1223381447

1263

1.0 0.0000000000 1.3993563589 0.9707975680

1264

1.0 0.0000000000 -1.3993563589 0.9707975680

1847

8.0 0.0000000000 -0.0000000000 -0.1226791539

1848

1.0 0.0000000000 1.3975296285 0.9735035991

1849

1.0 0.0000000000 -1.3975296285 0.9735035991

1265

1850

1266

1851

Back-transformation to cartesian coordinates...

1267

1852

Iter RMS Delta(dx) RMS Delta(dq)

1268

2 0.000204988351 0.000000101086

1269

3 0.000000055503 0.000000000000

1270

Convergence to displaced geometry took 3 iterations.

1853

2 0.001024954644 0.000002526186

1854

3 0.000001387576 0.000000000003

1855

4 0.000000000001 0.000000000000

1856

Convergence to displaced geometry took 4 iterations.

1271

1857

1272

1858

Displaced geometry 4 in a.u.

1273

1859

1274

8.0 0.0000000000 -0.0000000000 -0.1221676490

1275

1.0 0.0000000000 1.4002815768 0.9694446224

1276

1.0 0.0000000000 -1.4002815768 0.9694446224

1860

8.0 0.0000000000 0.0000000000 -0.1218266610

1861

1.0 0.0000000000 1.4021557213 0.9667387586

1862

1.0 0.0000000000 -1.4021557213 0.9667387586

1277

1863

Produced a total of 4 displacements.

1278

1864

1279

1865

******** OPTKING execution completed ********

1280

1866

1281

1867

1282

1868

******* OPTKING: --disp_load

1869

Reading symmetry information from root area of checkpoint.

1870

1871

Setting chkpt prefix to irrep A1 .

1283

1872

1284

1873

** Geometry for displacement 1 sent to chkpt. **

1285

1874

1875

1 2 3

1876

1877

1 0.0000000 -0.0000000 -0.1226812

1878

2 0.0000000 1.4053122 0.9735199

1879

3 0.0000000 -1.4053122 0.9735199

1880

1286

1881

******** OPTKING execution completed ********

1287

1882

1288

1883

******************************************************************************

1289

tstart called on boromir.chem

1290

Sat Aug 30 12:39:04 2003

1884

tstart called on mac4704.local

1885

Fri Apr 6 12:59:05 2007

1886

1887

1888

-Geometry before Center-of-Mass shift (a.u.):

1889

Center X Y Z

1890

------------ ----------------- ----------------- -----------------

1891

OXYGEN 0.000000000000 -0.000000000000 -0.122681208608

1892

HYDROGEN 0.000000000000 1.405312248090 0.973519904207

1893

HYDROGEN 0.000000000000 -1.405312248090 0.973519904207

1894

1895

1896

-Rotational constants (cm-1) :

1897

A = 27.98621 B = 15.12284 C = 9.81768

1898

It is an asymmetric top.

1899

1900

-Geometry after Center-of-Mass shift and reorientation (a.u.):

1901

Center X Y Z

1902

------------ ----------------- ----------------- -----------------

1903

OXYGEN 0.000000000000 -0.000000000000 -0.122681208608

1904

HYDROGEN 0.000000000000 1.405312248090 0.973519904207

1905

HYDROGEN 0.000000000000 -1.405312248090 0.973519904207

1906

1907

1908

-SYMMETRY INFORMATION:

1909

Computational point group is C2v

1910

Number of irr. rep. = 4

1911

Number of atoms = 3

1912

Number of unique atoms = 2

1913

1914

1915

-BASIS SETS:

1916

1917

-Basis set on unique center 1:

1918

( (S ( 5484.67166000 0.00183107)

1919

( 825.23494600 0.01395017)

1920

( 188.04695800 0.06844508)

1921

( 52.96450000 0.23271434)

1922

( 16.89757040 0.47019290)

1923

( 5.79963534 0.35852085) )

1924

(S ( 15.53961625 -0.11077755)

1925

( 3.59993359 -0.14802626)

1926

( 1.01376175 1.13076701) )

1927

(S ( 0.27000582 1.00000000) )

1928

(P ( 15.53961625 0.07087427)

1929

( 3.59993359 0.33975284)

1930

( 1.01376175 0.72715858) )

1931

(P ( 0.27000582 1.00000000) )

1932

(D ( 0.80000000 1.00000000) )

1933

)

1934

1935

-Basis set on unique center 2:

1936

( (S ( 18.73113696 0.03349460)

1937

( 2.82539437 0.23472695)

1938

( 0.64012169 0.81375733) )

1939

(S ( 0.16127776 1.00000000) )

1940

(P ( 1.10000000 1.00000000) )

1941

)

1942

1943

1944

-BASIS SET INFORMATION:

1945

Total number of shells = 12

1946

Number of primitives = 20

1947

Number of AO = 25

1948

Number of SO = 25

1949

1950

Irrep Number of SO

1951

----- ------------

1952

1 12

1953

2 2

1954

3 4

1955

4 7

1956

1957

1958

-Unique atoms in the canonical coordinate system (a.u.):

1959

Center X Y Z

1960

------------ ----------------- ----------------- -----------------

1961

OXYGEN 0.000000000000 -0.000000000000 -0.122681208608

1962

HYDROGEN 0.000000000000 1.405312248090 0.973519904207

1963

1964

1965

-Geometry in the canonical coordinate system (a.u.):

1966

Center X Y Z

1967

------------ ----------------- ----------------- -----------------

1968

OXYGEN 0.000000000000 -0.000000000000 -0.122681208608

1969

HYDROGEN 0.000000000000 1.405312248090 0.973519904207

1970

HYDROGEN 0.000000000000 -1.405312248090 0.973519904207

1971

1972

1973

-Geometry in the canonical coordinate system (Angstrom):

1974

Center X Y Z

1975

------------ ----------------- ----------------- -----------------

1976

OXYGEN 0.000000000000 -0.000000000000 -0.064920104475

1977

HYDROGEN 0.000000000000 0.743659269430 0.515164584755

1978

HYDROGEN 0.000000000000 -0.743659269430 0.515164584755

1979

1980

1981

-Geometry in the reference coordinate system (a.u.):

1982

Center X Y Z

1983

------------ ----------------- ----------------- -----------------

1984

OXYGEN 0.000000000000 -0.000000000000 -0.122681208608

1985

HYDROGEN 0.000000000000 1.405312248090 0.973519904207

1986

HYDROGEN 0.000000000000 -1.405312248090 0.973519904207

1987

1988

1989

--------------------------------------------------------------------------

1990

1991

Nuclear Repulsion Energy (a.u.) = 9.333005048222

1992

1993

-The Interatomic Distances in angstroms:

1994

1995

1 2 3

1996

1997

1 0.0000000

1998

2 0.9431476 0.0000000

1999

3 0.9431476 1.4873185 0.0000000

2000

2001

Note: To print *all* bond angles, out-of-plane

2002

angles, and torsion angles set print = 3

2003

2004

2005

******************************************************************************

2006

tstop called on mac4704.local

2007

Fri Apr 6 12:59:05 2007

2008

2009

user time = 0.12 seconds = 0.00 minutes

2010

system time = 0.02 seconds = 0.00 minutes

2011

total time = 0 seconds = 0.00 minutes

2012

******************************************************************************

2013

tstart called on mac4704.local

2014

Fri Apr 6 12:59:05 2007

1291

2015

1292

2016

--------------------------------------------

1293

2017

CINTS: An integrals program written in C

1303

2027

LIBINT's real type length = 64 bit

1304

2028

1305

2029

-CALCULATION CONSTANTS:

1306

Label = 6-31G** SCF H2O

2030

Label = 6-31G** SCF H2O

1307

2031

Number of atoms = 3

1308

2032

Number of atomic orbitals = 25

1309

2033

Number of symmetry orbitals = 25

1310

2034

Maximum AM in the basis = 2

1311

2035

1312

2036

-SYMMETRY INFORMATION;

1313

Computational point group = C2v

2037

Computational point group = C2v

1314

2038

Number of irreps = 4

2039

1315

2040

Wrote 13617 two-electron integrals to IWL file 33

1316

2041

1317

2042

******************************************************************************

1318

tstop called on boromir.chem

1319

Sat Aug 30 12:39:04 2003

2043

tstop called on mac4704.local

2044

Fri Apr 6 12:59:05 2007

1320

2045

1321

2046

user time = 0.05 seconds = 0.00 minutes

1322

system time = 0.00 seconds = 0.00 minutes

2047

system time = 0.02 seconds = 0.00 minutes

1323

2048

total time = 0 seconds = 0.00 minutes

1324

2049

******************************************************************************

1325

tstart called on boromir.chem

1326

Sat Aug 30 12:39:04 2003

2050

tstart called on mac4704.local

2051

Fri Apr 6 12:59:05 2007

1327

2052

1328

2053

1329

2054

------------------------------------------

1337

2062

I think the multiplicity is 1.

1338

2063

If this is wrong, please specify the MULTP keyword

1339

2064

1340

label = 6-31G** SCF H2O

2065

label = 6-31G** SCF H2O

1341

2066

wfn = SCF

1342

2067

reference = RHF

1343

2068

multiplicity = 1

1348

2073

maxiter = 40

1349

2074

guess = AUTO

1350

2075

1351

nuclear repulsion energy 9.3611653608995

2076

nuclear repulsion energy 9.3330050482218

1352

2077

1353

2078

using old vector from file30 as initial guess

1354

energy from old vector: -76.02347502

2079

energy from old vector: -76.01736437

1355

2080

1356

2081

level shift = 0.100000

1357

2082

diis scale factor = 1.000000

1360

2085

1361

2086

keeping integrals in 114320 bytes of core

1362

2087

1363

The lowest eigenvalue of the overlap matrix was 2.214375e-02

1364

1365

1366

Reading Occupations from file30

2088

The lowest eigenvalue of the overlap matrix was 2.224476e-02

2089

2090

2091

Reading Occupations from checkpoint file.

1367

2092

1368

2093

Symmetry block: A1 A2 B1 B2

1369

2094

DOCC: 3 0 1 1

1373

2098

wrote 6516 integrals to file92

1374

2099

1375

2100

iter total energy delta E delta P diiser

1376

1 -76.0234878685 8.538465e+01 0.000000e+00 0.000000e+00

1377

2 -76.0234881702 3.016064e-07 8.353892e-06 2.009384e-04

1378

3 -76.0234881973 2.718063e-08 2.701799e-06 9.989964e-05

1379

4 -76.0234882025 5.165944e-09 1.103421e-06 3.059726e-05

1380

5 -76.0234882030 5.443326e-10 5.045786e-07 9.926750e-06

1381

6 -76.0234882031 2.390266e-11 1.239172e-07 1.901434e-06

1382

7 -76.0234882031 1.193712e-12 2.927331e-08 3.600948e-07

2101

1 -76.0214577331 8.535446e+01 0.000000e+00 0.000000e+00

2102

2 -76.0232998202 1.842087e-03 6.582952e-04 1.655040e-02

2103

3 -76.0234781716 1.783514e-04 2.236524e-04 8.159831e-03

2104

4 -76.0235149608 3.678922e-05 9.506885e-05 2.539041e-03

2105

5 -76.0235180444 3.083638e-06 3.777383e-05 7.057592e-04

2106

6 -76.0235182324 1.879857e-07 1.165490e-05 1.640122e-04

2107

7 -76.0235182382 5.791421e-09 1.999583e-06 2.606457e-05

2108

8 -76.0235182383 1.055440e-10 1.792883e-07 3.219840e-06

2109

9 -76.0235182383 5.599077e-12 4.056401e-08 7.702842e-07

1383

2110

1384

2111

Correcting phases of orbitals.

1385

2112

1386

2113

Orbital energies (a.u.):

1387

2114

1388

2115

Doubly occupied orbitals

1389

1A1 -20.557845 2A1 -1.349645 1B2 -0.711794

1390

3A1 -0.572701 1B1 -0.498580

2116

1A1 -20.558343 2A1 -1.348103 1B2 -0.710277

2117

3A1 -0.572151 1B1 -0.498357

1391

2118

1392

2119

1393

2120

Unoccupied orbitals

1394

4A1 0.215561 2B2 0.309076 3B2 1.010524

1395

5A1 1.099168 6A1 1.137595 2B1 1.168381

1396

4B2 1.295568 7A1 1.418842 1A2 1.807096

1397

8A1 1.814833 3B1 1.925143 9A1 2.594358

1398

5B2 2.600276 6B2 2.843538 2A2 2.997659

1399

4B1 3.014549 10A1 3.409420 11A1 3.749584

1400

7B2 3.957387 12A1 4.120564

1401

1402

1403

SCF total energy = -76.023488203066

1404

kinetic energy = 75.879244260955

1405

nuc. attr. energy = -199.267419216774

1406

elec. rep. energy = 47.364686752753

1407

potential energy = -151.902732464021

1408

virial theorem = 1.998102639783

2121

4A1 0.214986 2B2 0.308359 3B2 1.009249

2122

5A1 1.097451 6A1 1.136507 2B1 1.168463

2123

4B2 1.295389 7A1 1.418306 1A2 1.806617

2124

8A1 1.814844 3B1 1.924973 9A1 2.590485

2125

5B2 2.596593 6B2 2.837516 2A2 2.994381

2126

4B1 3.010904 10A1 3.404048 11A1 3.742843

2127

7B2 3.952176 12A1 4.118165

2128

2129

2130

SCF total energy = -76.023518238304

2131

kinetic energy = 75.867517681269

2132

nuc. attr. energy = -199.206104339721

2133

elec. rep. energy = 47.315068420149

2134

potential energy = -151.891035919573

2135

virial theorem = 1.997947996085

1409

2136

wavefunction norm = 1.000000000000

1410

2137

******************************************************************************

1411

tstop called on boromir.chem

1412

Sat Aug 30 12:39:04 2003

2138

tstop called on mac4704.local

2139

Fri Apr 6 12:59:05 2007

1413

2140

1414

user time = 0.00 seconds = 0.00 minutes

1415

system time = 0.01 seconds = 0.00 minutes

2141

user time = 0.02 seconds = 0.00 minutes

2142

system time = 0.02 seconds = 0.00 minutes

1416

2143

total time = 0 seconds = 0.00 minutes

1417

2144

1418

2145

******* OPTKING: --energy_save

1419

2146

1420

2147

Cartesian geometry and possibly gradient in a.u. with masses

1421

8.0 15.99491462 0.0000000000 0.0000000000 -0.1223385345

1422

1.0 1.00782503 0.0000000000 1.4009119287 0.9708006605

1423

1.0 1.00782503 0.0000000000 -1.4009119287 0.9708006605

2148

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1226812086

2149

1.0 1.00782503 0.0000000000 1.4053122481 0.9735199042

2150

1.0 1.00782503 0.0000000000 -1.4053122481 0.9735199042

1424

2151

1425

2152

Simple Internal Coordinates and Values

1426

2153

Stretches

1427

(1 1 2) (0.94031500)

1428

(2 1 3) (0.94031500)

2154

(1 1 2) (0.94314758)

2155

(2 1 3) (0.94314758)

1429

2156

Bends

1430

(3 2 1 3) (104.06978040)

2157

(3 2 1 3) (104.08862020)

1431

2158

Saving energy.

2159

Energy written: -76.0235182383

2160

Deleting CC binary files

1432

2161

1433

2162

******** OPTKING execution completed ********

1434

2163

1435

2164

1436

2165

******* OPTKING: --disp_load

2166

Reading symmetry information from root area of checkpoint.

2167

2168

Setting chkpt prefix to irrep A1 .

1437

2169

1438

2170

** Geometry for displacement 2 sent to chkpt. **

1439

2171

2172

1 2 3

2173

2174

1 0.0000000 -0.0000000 -0.1218249

2175

2 0.0000000 1.3943849 0.9667248

2176

3 0.0000000 -1.3943849 0.9667248

2177

1440

2178

******** OPTKING execution completed ********

1441

2179

1442

2180

******************************************************************************

1443

tstart called on boromir.chem

1444

Sat Aug 30 12:39:04 2003

2181

tstart called on mac4704.local

2182

Fri Apr 6 12:59:05 2007

2183

2184

2185

-Geometry before Center-of-Mass shift (a.u.):

2186

Center X Y Z

2187

------------ ----------------- ----------------- -----------------

2188

OXYGEN 0.000000000000 -0.000000000000 -0.121824904028

2189

HYDROGEN 0.000000000000 1.394384931704 0.966724816661

2190

HYDROGEN 0.000000000000 -1.394384931704 0.966724816661

2191

2192

2193

-Rotational constants (cm-1) :

2194

A = 28.38102 B = 15.36080 C = 9.96655

2195

It is an asymmetric top.

2196

2197

-Geometry after Center-of-Mass shift and reorientation (a.u.):

2198

Center X Y Z

2199

------------ ----------------- ----------------- -----------------

2200

OXYGEN 0.000000000000 0.000000000000 -0.121824904028

2201

HYDROGEN 0.000000000000 1.394384931704 0.966724816661

2202

HYDROGEN 0.000000000000 -1.394384931704 0.966724816661

2203

2204

2205

-SYMMETRY INFORMATION:

2206

Computational point group is C2v

2207

Number of irr. rep. = 4

2208

Number of atoms = 3

2209

Number of unique atoms = 2

2210

2211

2212

-BASIS SETS:

2213

2214

-Basis set on unique center 1:

2215

( (S ( 5484.67166000 0.00183107)

2216

( 825.23494600 0.01395017)

2217

( 188.04695800 0.06844508)

2218

( 52.96450000 0.23271434)

2219

( 16.89757040 0.47019290)

2220

( 5.79963534 0.35852085) )

2221

(S ( 15.53961625 -0.11077755)

2222

( 3.59993359 -0.14802626)

2223

( 1.01376175 1.13076701) )

2224

(S ( 0.27000582 1.00000000) )

2225

(P ( 15.53961625 0.07087427)

2226

( 3.59993359 0.33975284)

2227

( 1.01376175 0.72715858) )

2228

(P ( 0.27000582 1.00000000) )

2229

(D ( 0.80000000 1.00000000) )

2230

)

2231

2232

-Basis set on unique center 2:

2233

( (S ( 18.73113696 0.03349460)

2234

( 2.82539437 0.23472695)

2235

( 0.64012169 0.81375733) )

2236

(S ( 0.16127776 1.00000000) )

2237

(P ( 1.10000000 1.00000000) )

2238

)

2239

2240

2241

-BASIS SET INFORMATION:

2242

Total number of shells = 12

2243

Number of primitives = 20

2244

Number of AO = 25

2245

Number of SO = 25

2246

2247

Irrep Number of SO

2248

----- ------------

2249

1 12

2250

2 2

2251

3 4

2252

4 7

2253

2254

2255

-Unique atoms in the canonical coordinate system (a.u.):

2256

Center X Y Z

2257

------------ ----------------- ----------------- -----------------

2258

OXYGEN 0.000000000000 0.000000000000 -0.121824904028

2259

HYDROGEN 0.000000000000 1.394384931704 0.966724816661

2260

2261

2262

-Geometry in the canonical coordinate system (a.u.):

2263

Center X Y Z

2264

------------ ----------------- ----------------- -----------------

2265

OXYGEN 0.000000000000 0.000000000000 -0.121824904028

2266

HYDROGEN 0.000000000000 1.394384931704 0.966724816661

2267

HYDROGEN 0.000000000000 -1.394384931704 0.966724816661

2268

2269

2270

-Geometry in the canonical coordinate system (Angstrom):

2271

Center X Y Z

2272

------------ ----------------- ----------------- -----------------

2273

OXYGEN 0.000000000000 0.000000000000 -0.064466967573

2274

HYDROGEN 0.000000000000 0.737876782206 0.511568779021

2275

HYDROGEN 0.000000000000 -0.737876782206 0.511568779021

2276

2277

2278

-Geometry in the reference coordinate system (a.u.):

2279

Center X Y Z

2280

------------ ----------------- ----------------- -----------------

2281

OXYGEN 0.000000000000 0.000000000000 -0.121824904028

2282

HYDROGEN 0.000000000000 1.394384931704 0.966724816661

2283

HYDROGEN 0.000000000000 -1.394384931704 0.966724816661

2284

2285

2286

--------------------------------------------------------------------------

2287

2288

Nuclear Repulsion Energy (a.u.) = 9.403399695689

2289

2290

-The Interatomic Distances in angstroms:

2291

2292

1 2 3

2293

2294

1 0.0000000

2295

2 0.9360979 0.0000000

2296

3 0.9360979 1.4757536 0.0000000

2297

2298

Note: To print *all* bond angles, out-of-plane

2299

angles, and torsion angles set print = 3

2300

2301

2302

******************************************************************************

2303

tstop called on mac4704.local

2304

Fri Apr 6 12:59:05 2007

2305

2306

user time = 0.12 seconds = 0.00 minutes

2307

system time = 0.02 seconds = 0.00 minutes

2308

total time = 0 seconds = 0.00 minutes

2309

******************************************************************************

2310

tstart called on mac4704.local

2311

Fri Apr 6 12:59:05 2007

1445

2312

1446

2313

--------------------------------------------

1447

2314

CINTS: An integrals program written in C

1457

2324

LIBINT's real type length = 64 bit

1458

2325

1459

2326

-CALCULATION CONSTANTS:

1460

Label = 6-31G** SCF H2O

2327

Label = 6-31G** SCF H2O

1461

2328

Number of atoms = 3

1462

2329

Number of atomic orbitals = 25

1463

2330

Number of symmetry orbitals = 25

1464

2331

Maximum AM in the basis = 2

1465

2332

1466

2333

-SYMMETRY INFORMATION;

1467

Computational point group = C2v

2334

Computational point group = C2v

1468

2335

Number of irreps = 4

2336

1469

2337

Wrote 13617 two-electron integrals to IWL file 33

1470

2338

1471

2339

******************************************************************************

1472

tstop called on boromir.chem

1473

Sat Aug 30 12:39:04 2003

2340

tstop called on mac4704.local

2341

Fri Apr 6 12:59:06 2007

1474

2342

1475

user time = 0.04 seconds = 0.00 minutes

1476

system time = 0.01 seconds = 0.00 minutes

1477

total time = 0 seconds = 0.00 minutes

2343

user time = 0.05 seconds = 0.00 minutes

2344

system time = 0.02 seconds = 0.00 minutes

2345

total time = 1 seconds = 0.02 minutes

1478

2346

******************************************************************************

1479

tstart called on boromir.chem

1480

Sat Aug 30 12:39:04 2003

2347

tstart called on mac4704.local

2348

Fri Apr 6 12:59:06 2007

1481

2349

1482

2350

1483

2351

------------------------------------------

1491

2359

I think the multiplicity is 1.

1492

2360

If this is wrong, please specify the MULTP keyword

1493

2361

1494

label = 6-31G** SCF H2O

2362

label = 6-31G** SCF H2O

1495

2363

wfn = SCF

1496

2364

reference = RHF

1497

2365

multiplicity = 1

1502

2370

maxiter = 40

1503

2371

guess = AUTO

1504

2372

1505

nuclear repulsion energy 9.3752444854009

2373

nuclear repulsion energy 9.4033996956891

1506

2374

1507

2375

using old vector from file30 as initial guess

1508

energy from old vector: -76.02348820

2376

energy from old vector: -76.02351824

1509

2377

1510

2378

level shift = 0.100000

1511

2379

diis scale factor = 1.000000

1514

2382

1515

2383

keeping integrals in 114320 bytes of core

1516

2384

1517

The lowest eigenvalue of the overlap matrix was 2.209351e-02

1518

1519

1520

Reading Occupations from file30

2385

The lowest eigenvalue of the overlap matrix was 2.199356e-02

2386

2387

2388

Reading Occupations from checkpoint file.

1521

2389

1522

2390

Symmetry block: A1 A2 B1 B2

1523

2391

DOCC: 3 0 1 1

1527

2395

wrote 6516 integrals to file92

1528

2396

1529

2397

iter total energy delta E delta P diiser

1530

1 -76.0234581845 8.539870e+01 0.000000e+00 0.000000e+00

1531

2 -76.0234593917 1.207188e-06 1.671811e-05 4.024600e-04

1532

3 -76.0234595005 1.088027e-07 5.408028e-06 1.998076e-04

1533

4 -76.0234595212 2.065485e-08 2.206614e-06 6.117323e-05

1534

5 -76.0234595234 2.176023e-09 1.010290e-06 1.979642e-05

1535

6 -76.0234595235 9.546852e-11 2.480966e-07 3.803151e-06

1536

7 -76.0234595235 4.732215e-12 5.843662e-08 7.199412e-07

2398

1 -76.0233413708 8.542674e+01 0.000000e+00 0.000000e+00

2399

2 -76.0233715291 3.015838e-05 8.357981e-05 2.019868e-03

2400

3 -76.0233742275 2.698390e-06 2.777717e-05 9.999447e-04

2401

4 -76.0233747754 5.479093e-07 1.130424e-05 3.223645e-04

2402

5 -76.0233748191 4.368822e-08 4.425816e-06 8.525189e-05

2403

6 -76.0233748220 2.915058e-09 1.453455e-06 2.065627e-05

2404

7 -76.0233748221 8.461143e-11 2.435151e-07 3.320544e-06

2405

8 -76.0233748221 1.463718e-12 2.161564e-08 4.135955e-07

1537

2406

1538

2407

Correcting phases of orbitals.

1539

2408

1540

2409

Orbital energies (a.u.):

1541

2410

1542

2411

Doubly occupied orbitals

1543

1A1 -20.557596 2A1 -1.350417 1B2 -0.712553

1544

3A1 -0.572974 1B1 -0.498692

2412

1A1 -20.557101 2A1 -1.351961 1B2 -0.714069

2413

3A1 -0.573516 1B1 -0.498916

1545

2414

1546

2415

1547

2416

Unoccupied orbitals

1548

4A1 0.215845 2B2 0.309431 3B2 1.011164

1549

5A1 1.099976 6A1 1.138190 2B1 1.168338

1550

4B2 1.295664 7A1 1.419108 1A2 1.807339

1551

8A1 1.814836 3B1 1.925233 9A1 2.596284

1552

5B2 2.602118 6B2 2.846532 2A2 2.999294

1553

4B1 3.016361 10A1 3.412089 11A1 3.752959

1554

7B2 3.960025 12A1 4.121796

1555

1556

1557

SCF total energy = -76.023459523460

1558

kinetic energy = 75.885123124094

1559

nuc. attr. energy = -199.298064785686

1560

elec. rep. energy = 47.389482138132

1561

potential energy = -151.908582647554

1562

virial theorem = 1.998180345906

2417

4A1 0.216409 2B2 0.310134 3B2 1.012449

2418

5A1 1.101487 6A1 1.139484 2B1 1.168249

2419

4B2 1.295871 7A1 1.419633 1A2 1.807830

2420

8A1 1.814857 3B1 1.925423 9A1 2.600116

2421

5B2 2.605805 6B2 2.852487 2A2 3.002557

2422

4B1 3.019966 10A1 3.417393 11A1 3.759716

2423

7B2 3.965367 12A1 4.124326

2424

2425

2426

SCF total energy = -76.023374822118

2427

kinetic energy = 75.896913826211

2428

nuc. attr. energy = -199.359334434973

2429

elec. rep. energy = 47.439045786645

2430

potential energy = -151.920288648328

2431

virial theorem = 1.998336551144

1563

2432

wavefunction norm = 1.000000000000

1564

2433

******************************************************************************

1565

tstop called on boromir.chem

1566

Sat Aug 30 12:39:04 2003

2434

tstop called on mac4704.local

2435

Fri Apr 6 12:59:06 2007

1567

2436

1568

user time = 0.00 seconds = 0.00 minutes

1569

system time = 0.01 seconds = 0.00 minutes

2437

user time = 0.02 seconds = 0.00 minutes

2438

system time = 0.02 seconds = 0.00 minutes

1570

2439

total time = 0 seconds = 0.00 minutes

1571

2440

1572

2441

******* OPTKING: --energy_save

1573

2442

1574

2443

Cartesian geometry and possibly gradient in a.u. with masses

1575

8.0 15.99491462 0.0000000000 0.0000000000 -0.1221672712

1576

1.0 1.00782503 0.0000000000 1.3987264802 0.9694416244

1577

1.0 1.00782503 0.0000000000 -1.3987264802 0.9694416244

2444

8.0 15.99491462 0.0000000000 0.0000000000 -0.1218249040

2445

1.0 1.00782503 0.0000000000 1.3943849317 0.9667248167

2446

1.0 1.00782503 0.0000000000 -1.3943849317 0.9667248167

1578

2447

1579

2448

Simple Internal Coordinates and Values

1580

2449

Stretches

1581

(1 1 2) (0.93890506)

1582

(2 1 3) (0.93890506)

2450

(1 1 2) (0.93609793)

2451

(2 1 3) (0.93609793)

1583

2452

Bends

1584

(3 2 1 3) (104.06086884)

2453

(3 2 1 3) (104.04406240)

1585

2454

Saving energy.

2455

Energy written: -76.0233748221

2456

Deleting CC binary files

1586

2457

1587

2458

******** OPTKING execution completed ********

1588

2459

1589

2460

1590

2461

******* OPTKING: --disp_load

2462

Reading symmetry information from root area of checkpoint.

2463

2464

Setting chkpt prefix to irrep A1 .

1591

2465

1592

2466

** Geometry for displacement 3 sent to chkpt. **

1593

2467

2468

1 2 3

2469

2470

1 0.0000000 -0.0000000 -0.1226792

2471

2 0.0000000 1.3975296 0.9735036

2472

3 0.0000000 -1.3975296 0.9735036

2473

1594

2474

******** OPTKING execution completed ********

1595

2475

1596

2476

******************************************************************************

1597

tstart called on boromir.chem

1598

Sat Aug 30 12:39:04 2003

2477

tstart called on mac4704.local

2478

Fri Apr 6 12:59:06 2007

2479

2480

2481

-Geometry before Center-of-Mass shift (a.u.):

2482

Center X Y Z

2483

------------ ----------------- ----------------- -----------------

2484

OXYGEN 0.000000000000 -0.000000000000 -0.122679153868

2485

HYDROGEN 0.000000000000 1.397529628488 0.973503599101

2486

HYDROGEN 0.000000000000 -1.397529628488 0.973503599101

2487

2488

2489

-Rotational constants (cm-1) :

2490

A = 27.98714 B = 15.29174 C = 9.88871

2491

It is an asymmetric top.

2492

2493

-Geometry after Center-of-Mass shift and reorientation (a.u.):

2494

Center X Y Z

2495

------------ ----------------- ----------------- -----------------

2496

OXYGEN 0.000000000000 0.000000000000 -0.122679153868

2497

HYDROGEN 0.000000000000 1.397529628488 0.973503599101

2498

HYDROGEN 0.000000000000 -1.397529628488 0.973503599101

2499

2500

2501

-SYMMETRY INFORMATION:

2502

Computational point group is C2v

2503

Number of irr. rep. = 4

2504

Number of atoms = 3

2505

Number of unique atoms = 2

2506

2507

2508

-BASIS SETS:

2509

2510

-Basis set on unique center 1:

2511

( (S ( 5484.67166000 0.00183107)

2512

( 825.23494600 0.01395017)

2513

( 188.04695800 0.06844508)

2514

( 52.96450000 0.23271434)

2515

( 16.89757040 0.47019290)

2516

( 5.79963534 0.35852085) )

2517

(S ( 15.53961625 -0.11077755)

2518

( 3.59993359 -0.14802626)

2519

( 1.01376175 1.13076701) )

2520

(S ( 0.27000582 1.00000000) )

2521

(P ( 15.53961625 0.07087427)

2522

( 3.59993359 0.33975284)

2523

( 1.01376175 0.72715858) )

2524

(P ( 0.27000582 1.00000000) )

2525

(D ( 0.80000000 1.00000000) )

2526

)

2527

2528

-Basis set on unique center 2:

2529

( (S ( 18.73113696 0.03349460)

2530

( 2.82539437 0.23472695)

2531

( 0.64012169 0.81375733) )

2532

(S ( 0.16127776 1.00000000) )

2533

(P ( 1.10000000 1.00000000) )

2534

)

2535

2536

2537

-BASIS SET INFORMATION:

2538

Total number of shells = 12

2539

Number of primitives = 20

2540

Number of AO = 25

2541

Number of SO = 25

2542

2543

Irrep Number of SO

2544

----- ------------

2545

1 12

2546

2 2

2547

3 4

2548

4 7

2549

2550

2551

-Unique atoms in the canonical coordinate system (a.u.):

2552

Center X Y Z

2553

------------ ----------------- ----------------- -----------------

2554

OXYGEN 0.000000000000 0.000000000000 -0.122679153868

2555

HYDROGEN 0.000000000000 1.397529628488 0.973503599101

2556

2557

2558

-Geometry in the canonical coordinate system (a.u.):

2559

Center X Y Z

2560

------------ ----------------- ----------------- -----------------

2561

OXYGEN 0.000000000000 0.000000000000 -0.122679153868

2562

HYDROGEN 0.000000000000 1.397529628488 0.973503599101

2563

HYDROGEN 0.000000000000 -1.397529628488 0.973503599101

2564

2565

2566

-Geometry in the canonical coordinate system (Angstrom):

2567

Center X Y Z

2568

------------ ----------------- ----------------- -----------------

2569

OXYGEN 0.000000000000 0.000000000000 -0.064919017153

2570

HYDROGEN 0.000000000000 0.739540884199 0.515155956464

2571

HYDROGEN 0.000000000000 -0.739540884199 0.515155956464

2572

2573

2574

-Geometry in the reference coordinate system (a.u.):

2575

Center X Y Z

2576

------------ ----------------- ----------------- -----------------

2577

OXYGEN 0.000000000000 0.000000000000 -0.122679153868

2578

HYDROGEN 0.000000000000 1.397529628488 0.973503599101

2579

HYDROGEN 0.000000000000 -1.397529628488 0.973503599101

2580

2581

2582

--------------------------------------------------------------------------

2583

2584

Nuclear Repulsion Energy (a.u.) = 9.366026817011

2585

2586

-The Interatomic Distances in angstroms:

2587

2588

1 2 3

2589

2590

1 0.0000000

2591

2 0.9398977 0.0000000

2592

3 0.9398977 1.4790818 0.0000000

2593

2594

Note: To print *all* bond angles, out-of-plane

2595

angles, and torsion angles set print = 3

2596

2597

2598

******************************************************************************

2599

tstop called on mac4704.local

2600

Fri Apr 6 12:59:06 2007

2601

2602

user time = 0.12 seconds = 0.00 minutes

2603

system time = 0.02 seconds = 0.00 minutes

2604

total time = 0 seconds = 0.00 minutes

2605

******************************************************************************

2606

tstart called on mac4704.local

2607

Fri Apr 6 12:59:06 2007

1599

2608

1600

2609

--------------------------------------------

1601

2610

CINTS: An integrals program written in C

1611

2620

LIBINT's real type length = 64 bit

1612

2621

1613

2622

-CALCULATION CONSTANTS:

1614

Label = 6-31G** SCF H2O

2623

Label = 6-31G** SCF H2O

1615

2624

Number of atoms = 3

1616

2625

Number of atomic orbitals = 25

1617

2626

Number of symmetry orbitals = 25

1618

2627

Maximum AM in the basis = 2

1619

2628

1620

2629

-SYMMETRY INFORMATION;

1621

Computational point group = C2v

2630

Computational point group = C2v

1622

2631

Number of irreps = 4

2632

1623

2633

Wrote 13617 two-electron integrals to IWL file 33

1624

2634

1625

2635

******************************************************************************

1626

tstop called on boromir.chem

1627

Sat Aug 30 12:39:04 2003

2636

tstop called on mac4704.local

2637

Fri Apr 6 12:59:06 2007

1628

2638

1629

2639

user time = 0.05 seconds = 0.00 minutes

1630

system time = 0.00 seconds = 0.00 minutes

2640

system time = 0.02 seconds = 0.00 minutes

1631

2641

total time = 0 seconds = 0.00 minutes

1632

2642

******************************************************************************

1633

tstart called on boromir.chem

1634

Sat Aug 30 12:39:04 2003

2643

tstart called on mac4704.local

2644

Fri Apr 6 12:59:06 2007

1635

2645

1636

2646

1637

2647

------------------------------------------

1645

2655

I think the multiplicity is 1.

1646

2656

If this is wrong, please specify the MULTP keyword

1647

2657

1648

label = 6-31G** SCF H2O

2658

label = 6-31G** SCF H2O

1649

2659

wfn = SCF

1650

2660

reference = RHF

1651

2661

multiplicity = 1

1656

2666

maxiter = 40

1657

2667

guess = AUTO

1658

2668

1659

nuclear repulsion energy 9.3677904400964

2669

nuclear repulsion energy 9.3660268170108

1660

2670

1661

2671

using old vector from file30 as initial guess

1662

energy from old vector: -76.02345952

2672

energy from old vector: -76.02337482

1663

2673

1664

2674

level shift = 0.100000

1665

2675

diis scale factor = 1.000000

1668

2678

1669

2679

keeping integrals in 114320 bytes of core

1670

2680

1671

The lowest eigenvalue of the overlap matrix was 2.211941e-02

1672

1673

1674

Reading Occupations from file30

2681

The lowest eigenvalue of the overlap matrix was 2.212302e-02

2682

2683

2684

Reading Occupations from checkpoint file.

1675

2685

1676

2686

Symmetry block: A1 A2 B1 B2

1677

2687

DOCC: 3 0 1 1

1681

2691

wrote 6516 integrals to file92

1682

2692

1683

2693

iter total energy delta E delta P diiser

1684

1 -76.0234691309 8.539126e+01 0.000000e+00 0.000000e+00

1685

2 -76.0234695366 4.057150e-07 1.033496e-05 2.490376e-04

1686

3 -76.0234695766 3.994299e-08 3.312682e-06 1.162803e-04

1687

4 -76.0234695844 7.877119e-09 1.396786e-06 3.775768e-05

1688

5 -76.0234695853 9.000445e-10 6.760726e-07 1.239923e-05

1689

6 -76.0234695854 2.796696e-11 1.320932e-07 2.040829e-06

1690

7 -76.0234695854 1.790568e-12 3.624626e-08 4.031731e-07

2694

1 -76.0234349944 8.538946e+01 0.000000e+00 0.000000e+00

2695

2 -76.0234451639 1.016949e-05 5.176656e-05 1.243392e-03

2696

3 -76.0234461601 9.962529e-07 1.684414e-05 5.818009e-04

2697

4 -76.0234463675 2.074348e-07 7.328589e-06 1.947126e-04

2698

5 -76.0234463834 1.588076e-08 2.733790e-06 5.003146e-05

2699

6 -76.0234463844 9.293757e-10 8.079224e-07 1.155725e-05

2700

7 -76.0234463844 3.159073e-11 1.490984e-07 1.845205e-06

2701

8 -76.0234463844 5.684342e-13 1.293645e-08 2.616312e-07

1691

2702

1692

2703

Correcting phases of orbitals.

1693

2704

1694

2705

Orbital energies (a.u.):

1695

2706

1696

2707

Doubly occupied orbitals

1697

1A1 -20.557762 2A1 -1.350053 1B2 -0.712032

1698

3A1 -0.572946 1B1 -0.498655

2708

1A1 -20.557929 2A1 -1.350134 1B2 -0.711462

2709

3A1 -0.573376 1B1 -0.498727

1699

2710

1700

2711

1701

2712

Unoccupied orbitals

1702

4A1 0.215681 2B2 0.309238 3B2 1.010592

1703

5A1 1.099635 6A1 1.137964 2B1 1.168345

1704

4B2 1.295611 7A1 1.419176 1A2 1.807336

1705

8A1 1.814378 3B1 1.924985 9A1 2.595297

1706

5B2 2.601530 6B2 2.844849 2A2 2.998055

1707

4B1 3.015789 10A1 3.410519 11A1 3.751072

1708

7B2 3.958813 12A1 4.120829

1709

1710

1711

SCF total energy = -76.023469585361

1712

kinetic energy = 75.882051792692

1713

nuc. attr. energy = -199.281675863545

1714

elec. rep. energy = 47.376154485492

1715

potential energy = -151.905521378053

1716

virial theorem = 1.998139814015

2713

4A1 0.215587 2B2 0.309175 3B2 1.009586

2714

5A1 1.099849 6A1 1.138267 2B1 1.168290

2715

4B2 1.295595 7A1 1.419982 1A2 1.807806

2716

8A1 1.812554 3B1 1.924176 9A1 2.595183

2717

5B2 2.602827 6B2 2.844109 2A2 2.996364

2718

4B1 3.017097 10A1 3.409523 11A1 3.750257

2719

7B2 3.959227 12A1 4.119444

2720

2721

2722

SCF total energy = -76.023446384387

2723

kinetic energy = 75.881482555134

2724

nuc. attr. energy = -199.277175165322

2725

elec. rep. energy = 47.372246225800

2726

potential energy = -151.904928939521

2727

virial theorem = 1.998132630971

1717

2728

wavefunction norm = 1.000000000000

1718

2729

******************************************************************************

1719

tstop called on boromir.chem

1720

Sat Aug 30 12:39:04 2003

2730

tstop called on mac4704.local

2731

Fri Apr 6 12:59:06 2007

1721

2732

1722

user time = 0.01 seconds = 0.00 minutes

1723

system time = 0.01 seconds = 0.00 minutes

2733

user time = 0.02 seconds = 0.00 minutes

2734

system time = 0.02 seconds = 0.00 minutes

1724

2735

total time = 0 seconds = 0.00 minutes

1725

2736

1726

2737

******* OPTKING: --energy_save

1727

2738

1728

2739

Cartesian geometry and possibly gradient in a.u. with masses

1729

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1223381447

1730

1.0 1.00782503 0.0000000000 1.3993563589 0.9707975680

1731

1.0 1.00782503 0.0000000000 -1.3993563589 0.9707975680

2740

8.0 15.99491462 0.0000000000 0.0000000000 -0.1226791539

2741

1.0 1.00782503 0.0000000000 1.3975296285 0.9735035991

2742

1.0 1.00782503 0.0000000000 -1.3975296285 0.9735035991

1732

2743

1733

2744

Simple Internal Coordinates and Values

1734

2745

Stretches

1735

(1 1 2) (0.93966502)

1736

(2 1 3) (0.93966502)

2746

(1 1 2) (0.93989770)

2747

(2 1 3) (0.93989770)

1737

2748

Bends

1738

(3 2 1 3) (104.00820236)

2749

(3 2 1 3) (103.78073001)

1739

2750

Saving energy.

2751

Energy written: -76.0234463844

2752

Deleting CC binary files

1740

2753

1741

2754

******** OPTKING execution completed ********

1742

2755

1743

2756

1744

2757

******* OPTKING: --disp_load

2758

Reading symmetry information from root area of checkpoint.

2759

2760

Setting chkpt prefix to irrep A1 .

1745

2761

1746

2762

** Geometry for displacement 4 sent to chkpt. **

1747

2763

2764

1 2 3

2765

2766

1 0.0000000 0.0000000 -0.1218267

2767

2 0.0000000 1.4021557 0.9667388

2768

3 0.0000000 -1.4021557 0.9667388

2769

1748

2770

******** OPTKING execution completed ********

1749

2771

1750

2772

******************************************************************************

1751

tstart called on boromir.chem

1752

Sat Aug 30 12:39:04 2003

2773

tstart called on mac4704.local

2774

Fri Apr 6 12:59:06 2007

2775

2776

2777

-Geometry before Center-of-Mass shift (a.u.):

2778

Center X Y Z

2779

------------ ----------------- ----------------- -----------------

2780

OXYGEN 0.000000000000 0.000000000000 -0.121826660967

2781

HYDROGEN 0.000000000000 1.402155721268 0.966738758615

2782

HYDROGEN 0.000000000000 -1.402155721268 0.966738758615

2783

2784

2785

-Rotational constants (cm-1) :

2786

A = 28.38020 B = 15.19101 C = 9.89470

2787

It is an asymmetric top.

2788

2789

-Geometry after Center-of-Mass shift and reorientation (a.u.):

2790

Center X Y Z

2791

------------ ----------------- ----------------- -----------------

2792

OXYGEN 0.000000000000 0.000000000000 -0.121826660967

2793

HYDROGEN 0.000000000000 1.402155721268 0.966738758615

2794

HYDROGEN 0.000000000000 -1.402155721268 0.966738758615

2795

2796

2797

-SYMMETRY INFORMATION:

2798

Computational point group is C2v

2799

Number of irr. rep. = 4

2800

Number of atoms = 3

2801

Number of unique atoms = 2

2802

2803

2804

-BASIS SETS:

2805

2806

-Basis set on unique center 1:

2807

( (S ( 5484.67166000 0.00183107)

2808

( 825.23494600 0.01395017)

2809

( 188.04695800 0.06844508)

2810

( 52.96450000 0.23271434)

2811

( 16.89757040 0.47019290)

2812

( 5.79963534 0.35852085) )

2813

(S ( 15.53961625 -0.11077755)

2814

( 3.59993359 -0.14802626)

2815

( 1.01376175 1.13076701) )

2816

(S ( 0.27000582 1.00000000) )

2817

(P ( 15.53961625 0.07087427)

2818

( 3.59993359 0.33975284)

2819

( 1.01376175 0.72715858) )

2820

(P ( 0.27000582 1.00000000) )

2821

(D ( 0.80000000 1.00000000) )

2822

)

2823

2824

-Basis set on unique center 2:

2825

( (S ( 18.73113696 0.03349460)

2826

( 2.82539437 0.23472695)

2827

( 0.64012169 0.81375733) )

2828

(S ( 0.16127776 1.00000000) )

2829

(P ( 1.10000000 1.00000000) )

2830

)

2831

2832

2833

-BASIS SET INFORMATION:

2834

Total number of shells = 12

2835

Number of primitives = 20

2836

Number of AO = 25

2837

Number of SO = 25

2838

2839

Irrep Number of SO

2840

----- ------------

2841

1 12

2842

2 2

2843

3 4

2844

4 7

2845

2846

2847

-Unique atoms in the canonical coordinate system (a.u.):

2848

Center X Y Z

2849

------------ ----------------- ----------------- -----------------

2850

OXYGEN 0.000000000000 0.000000000000 -0.121826660967

2851

HYDROGEN 0.000000000000 1.402155721268 0.966738758615

2852

2853

2854

-Geometry in the canonical coordinate system (a.u.):

2855

Center X Y Z

2856

------------ ----------------- ----------------- -----------------

2857

OXYGEN 0.000000000000 0.000000000000 -0.121826660967

2858

HYDROGEN 0.000000000000 1.402155721268 0.966738758615

2859

HYDROGEN 0.000000000000 -1.402155721268 0.966738758615

2860

2861

2862

-Geometry in the canonical coordinate system (Angstrom):

2863

Center X Y Z

2864

------------ ----------------- ----------------- -----------------

2865

OXYGEN 0.000000000000 0.000000000000 -0.064467897306

2866

HYDROGEN 0.000000000000 0.741988907250 0.511576156786

2867

HYDROGEN 0.000000000000 -0.741988907250 0.511576156786

2868

2869

2870

-Geometry in the reference coordinate system (a.u.):

2871

Center X Y Z

2872

------------ ----------------- ----------------- -----------------

2873

OXYGEN 0.000000000000 0.000000000000 -0.121826660967

2874

HYDROGEN 0.000000000000 1.402155721268 0.966738758615

2875

HYDROGEN 0.000000000000 -1.402155721268 0.966738758615

2876

2877

2878

--------------------------------------------------------------------------

2879

2880

Nuclear Repulsion Energy (a.u.) = 9.370119943079

2881

2882

-The Interatomic Distances in angstroms:

2883

2884

1 2 3

2885

2886

1 0.0000000

2887

2 0.9393478 0.0000000

2888

3 0.9393478 1.4839778 0.0000000

2889

2890

Note: To print *all* bond angles, out-of-plane

2891

angles, and torsion angles set print = 3

2892

2893

2894

******************************************************************************

2895

tstop called on mac4704.local

2896

Fri Apr 6 12:59:06 2007

2897

2898

user time = 0.12 seconds = 0.00 minutes

2899

system time = 0.02 seconds = 0.00 minutes

2900

total time = 0 seconds = 0.00 minutes

2901

******************************************************************************

2902

tstart called on mac4704.local

2903

Fri Apr 6 12:59:06 2007

1753

2904

1754

2905

--------------------------------------------

1755

2906

CINTS: An integrals program written in C

1765

2916

LIBINT's real type length = 64 bit

1766

2917

1767

2918

-CALCULATION CONSTANTS:

1768

Label = 6-31G** SCF H2O

2919

Label = 6-31G** SCF H2O

1769

2920

Number of atoms = 3

1770

2921

Number of atomic orbitals = 25

1771

2922

Number of symmetry orbitals = 25

1772

2923

Maximum AM in the basis = 2

1773

2924

1774

2925

-SYMMETRY INFORMATION;

1775

Computational point group = C2v

2926

Computational point group = C2v

1776

2927

Number of irreps = 4

2928

1777

2929

Wrote 13617 two-electron integrals to IWL file 33

1778

2930

1779

2931

******************************************************************************

1780

tstop called on boromir.chem

1781

Sat Aug 30 12:39:04 2003

2932

tstop called on mac4704.local

2933

Fri Apr 6 12:59:06 2007

1782

2934

1783

2935

user time = 0.05 seconds = 0.00 minutes

1784

system time = 0.00 seconds = 0.00 minutes

2936

system time = 0.02 seconds = 0.00 minutes

1785

2937

total time = 0 seconds = 0.00 minutes

1786

2938

******************************************************************************

1787

tstart called on boromir.chem

1788

Sat Aug 30 12:39:04 2003

2939

tstart called on mac4704.local

2940

Fri Apr 6 12:59:06 2007

1789

2941

1790

2942

1791

2943

------------------------------------------

1799

2951

I think the multiplicity is 1.

1800

2952

If this is wrong, please specify the MULTP keyword

1801

2953

1802

label = 6-31G** SCF H2O

2954

label = 6-31G** SCF H2O

1803

2955

wfn = SCF

1804

2956

reference = RHF

1805

2957

multiplicity = 1

1810

2962

maxiter = 40

1811

2963

guess = AUTO

1812

2964

1813

nuclear repulsion energy 9.3686090865703

2965

nuclear repulsion energy 9.3701199430786

1814

2966

1815

2967

using old vector from file30 as initial guess

1816

energy from old vector: -76.02346959

2968

energy from old vector: -76.02344638

1817

2969

1818

2970

level shift = 0.100000

1819

2971

diis scale factor = 1.000000

1822

2974

1823

2975

keeping integrals in 114320 bytes of core

1824

2976

1825

The lowest eigenvalue of the overlap matrix was 2.211786e-02

1826

1827

1828

Reading Occupations from file30

2977

The lowest eigenvalue of the overlap matrix was 2.211528e-02

2978

2979

2980

Reading Occupations from checkpoint file.

1829

2981

1830

2982

Symmetry block: A1 A2 B1 B2

1831

2983

DOCC: 3 0 1 1

1835

2987

wrote 6516 integrals to file92

1836

2988

1837

2989

iter total energy delta E delta P diiser

1838

1 -76.0234801014 8.539209e+01 0.000000e+00 0.000000e+00

1839

2 -76.0234802541 1.526531e-07 7.315065e-06 1.643417e-04

1840

3 -76.0234802640 9.893341e-09 1.878714e-06 5.352685e-05

1841

4 -76.0234802650 1.062233e-09 4.706959e-07 1.555659e-05

1842

5 -76.0234802652 1.824674e-10 3.054516e-07 5.452952e-06

1843

6 -76.0234802652 4.988010e-12 5.903469e-08 7.837640e-07

2990

1 -76.0234956802 8.539362e+01 0.000000e+00 0.000000e+00

2991

2 -76.0234994958 3.815553e-06 3.657784e-05 8.213838e-04

2992

3 -76.0234997434 2.475915e-07 9.570649e-06 2.674394e-04

2993

4 -76.0234997713 2.788164e-08 2.498600e-06 7.822712e-05

2994

5 -76.0234997745 3.193350e-09 1.207492e-06 2.432374e-05

2995

6 -76.0234997746 1.370069e-10 3.304784e-07 4.350835e-06

2996

7 -76.0234997746 1.975309e-12 3.297274e-08 5.116197e-07

1844

2997

1845

2998

Correcting phases of orbitals.

1846

2999

1847

3000

Orbital energies (a.u.):

1848

3001

1849

3002

Doubly occupied orbitals

1850

1A1 -20.557679 2A1 -1.350009 1B2 -0.712315

1851

3A1 -0.572729 1B1 -0.498618

3003

1A1 -20.557515 2A1 -1.349913 1B2 -0.712873

3004

3A1 -0.572291 1B1 -0.498543

1852

3005

1853

3006

1854

3007

Unoccupied orbitals

1855

4A1 0.215726 2B2 0.309268 3B2 1.011097

1856

5A1 1.099516 6A1 1.137813 2B1 1.168373

1857

4B2 1.295620 7A1 1.418774 1A2 1.807099

1858

8A1 1.815291 3B1 1.925391 9A1 2.595344

1859

5B2 2.600859 6B2 2.845224 2A2 2.998899

1860

4B1 3.015120 10A1 3.410988 11A1 3.751470

1861

7B2 3.958591 12A1 4.121526

1862

1863

1864

SCF total energy = -76.023480265208

1865

kinetic energy = 75.882308592198

1866

nuc. attr. energy = -199.283787240873

1867

elec. rep. energy = 47.377998383467

1868

potential energy = -151.905788857406

1869

virial theorem = 1.998143051692

3008

4A1 0.215814 2B2 0.309325 3B2 1.012109

3009

5A1 1.099251 6A1 1.137512 2B1 1.168430

3010

4B2 1.295638 7A1 1.417972 1A2 1.806624

3011

8A1 1.817119 3B1 1.926204 9A1 2.595418

3012

5B2 2.599474 6B2 2.845985 2A2 3.000582

3013

4B1 3.013753 10A1 3.411867 11A1 3.752248

3014

7B2 3.958117 12A1 4.122928

3015

3016

3017

SCF total energy = -76.023499774600

3018

kinetic energy = 75.882768661966

3019

nuc. attr. energy = -199.287737184997

3020

elec. rep. energy = 47.381468748432

3021

potential energy = -151.906268436566

3022

virial theorem = 1.998148847224

1870

3023

wavefunction norm = 1.000000000000

1871

3024

******************************************************************************

1872

tstop called on boromir.chem

1873

Sat Aug 30 12:39:04 2003

3025

tstop called on mac4704.local

3026

Fri Apr 6 12:59:06 2007

1874

3027

1875

3028

user time = 0.02 seconds = 0.00 minutes

1876

system time = 0.00 seconds = 0.00 minutes

3029

system time = 0.02 seconds = 0.00 minutes

1877

3030

total time = 0 seconds = 0.00 minutes

1878

3031

1879

3032

******* OPTKING: --energy_save

1880

3033

1881

3034

Cartesian geometry and possibly gradient in a.u. with masses

1882

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1221676490

1883

1.0 1.00782503 0.0000000000 1.4002815768 0.9694446224

1884

1.0 1.00782503 0.0000000000 -1.4002815768 0.9694446224

3035

8.0 15.99491462 0.0000000000 0.0000000000 -0.1218266610

3036

1.0 1.00782503 0.0000000000 1.4021557213 0.9667387586

3037

1.0 1.00782503 0.0000000000 -1.4021557213 0.9667387586

1885

3038

1886

3039

Simple Internal Coordinates and Values

1887

3040

Stretches

1888

(1 1 2) (0.93955504)

1889

(2 1 3) (0.93955504)

3041

(1 1 2) (0.93934780)

3042

(2 1 3) (0.93934780)

1890

3043

Bends

1891

(3 2 1 3) (104.12244687)

3044

(3 2 1 3) (104.35195259)

1892

3045

Saving energy.

3046

Energy written: -76.0234997746

3047

Deleting CC binary files

3048

Last displacement done, resetting checkpoint prefix.

1893

3049

1894

3050

******** OPTKING execution completed ********

1895

3051

1897

3053

******* OPTKING: --grad_energy

1898

3054

1899

3055

Cartesian geometry and possibly gradient in a.u. with masses

1900

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1221676490

1901

1.0 1.00782503 0.0000000000 1.4002815768 0.9694446224

1902

1.0 1.00782503 0.0000000000 -1.4002815768 0.9694446224

3056

8.0 15.99491462 0.0000000000 0.0000000000 -0.1222531729

3057

1.0 1.00782503 0.0000000000 1.3998478196 0.9701232855

3058

1.0 1.00782503 0.0000000000 -1.3998478196 0.9701232855

1903

3059

1904

3060

Simple Internal Coordinates and Values

1905

3061

Stretches

1906

(1 1 2) (0.93955504)

1907

(2 1 3) (0.93955504)

3062

(1 1 2) (0.93962275)

3063

(2 1 3) (0.93962275)

1908

3064

Bends

1909

(3 2 1 3) (104.12244687)

3065

(3 2 1 3) (104.06634130)

1910

3066

1911

3067

** Calculating file11.dat from energies. **

1912

3068

1916

3072

("A1 " (1 2 3)

1917

3073

(-0.05 -0.05 1.00))

1918

3074

)

1919

Displacement energies, Check for precision!

1920

-76.0234882031

1921

-76.0234595235

1922

-76.0234695854

1923

-76.0234802652

3075

Energies of displaced geometries. Check for precision!

3076

Coordinate 0: -76.0235182383 -76.0233748221

3077

Coordinate 1: -76.0234463844 -76.0234997746

3078

3079

Internal coordinate forces

3080

-0.0625257829

3081

0.0232767650

1924

3082

1925

3083

******** OPTKING execution completed ********

1926

3084

1930

3088

------------------------------------------------------

1931

3089

1932

3090

Cartesian geometry and possibly gradient in a.u. with masses

1933

8.0 15.99491462 0.0000000000 0.0000000000 -0.1222529075

1934

1.0 1.00782503 0.0000000000 1.3998191736 0.9701211794

1935

1.0 1.00782503 0.0000000000 -1.3998191736 0.9701211794

1936

-0.0000000000 0.0000000000 0.0006732250

1937

-0.0000000000 -0.0063257883 -0.0003366125

1938

-0.0000000000 0.0063257883 -0.0003366125

3091

8.0 15.99491462 0.0000000000 0.0000000000 -0.1222531729

3092

1.0 1.00782503 0.0000000000 1.3998478196 0.9701232855

3093

1.0 1.00782503 0.0000000000 -1.3998478196 0.9701232855

3094

-0.0000000000 0.0000000000 0.0006747291

3095

-0.0000000000 -0.0063260530 -0.0003373646

3096

-0.0000000000 0.0063260530 -0.0003373646

3097

Searching for geometrical constraints...none found.

1939

3098

1940

3099

Simple Internal Coordinates and Values

1941

3100

Stretches

1942

(1 1 2) (0.93961003)

1943

(2 1 3) (0.93961003)

3101

(1 1 2) (0.93962275)

3102

(2 1 3) (0.93962275)

1944

3103

Bends

1945

(3 2 1 3) (104.06532462)

3104

(3 2 1 3) (104.06634130)

1946

3105

1947

3106

** Taking normal optimization step. **

1948

3107

1953

3112

(-0.05 -0.05 1.00))

1954

3113

)

1955

3114

1956

Current SCF energy before step -76.0234750173

3115

Current SCF energy before step -76.0234753809

1957

3116

1958

3117

Taking geometry step number 2

1959

3118

1960

BuB^t Determinant: 2.511365e+00

3119

BuB^t Determinant: 2.511297e+00

1961

3120

1962

3121

Force Constants read from PSIF_OPTKING

1963

3122

1966

3125

Scaling displacements by 1.000000

1967

3126

1968

3127

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad

1969

Value Force Displacement New Value

1970

1 -1.4660337573 -0.0625178678 -0.0087308121 -1.4747645693

1971

2 1.7074430327 0.0232806981 0.0360723193 1.7435153520

1972

MAX force: 0.0625178678 RMS force: 0.0471724215

3128

Value Force Displacement New Value

3129

1 -1.46605308 -0.06252578 -0.00873125 -1.47478432

3130

2 1.70745932 0.02327676 0.03606751 1.74352684

3131

MAX force: 0.0625257829 RMS force: 0.0471766961

1973

3132

1974

3133

Back-transformation to cartesian coordinates...

1975

3134

Iter RMS Delta(dx) RMS Delta(dq)

1976

2 0.008012623050 0.000196013279

1977

3 0.000075618774 0.000000019792

1978

4 0.000000006067 0.000000000000

3135

2 0.008011846066 0.000195981103

3136

3 0.000075603126 0.000000019787

3137

4 0.000000006066 0.000000000000

1979

3138

Convergence to displaced geometry took 4 iterations.

1980

3139

1981

3140

New Cartesian Geometry in a.u.

1982

8.0 0.0000000000 0.0000000000 -0.1198922637

1983

1.0 0.0000000000 1.4258986773 0.9513886147

1984

1.0 0.0000000000 -1.4258986773 0.9513886147

3141

8.0 0.0000000000 0.0000000000 -0.1198929163

3142

1.0 0.0000000000 1.4259257174 0.9513937932

3143

1.0 0.0000000000 -1.4259257174 0.9513937932

1985

3144

1986

3145

Geometry written to chkpt

1987

3146

1988

3147

******** OPTKING execution completed ********

1989

3148

1990

3149

******************************************************************************

1991

tstart called on boromir.chem

1992

Sat Aug 30 12:39:04 2003

3150

tstart called on mac4704.local

3151

Fri Apr 6 12:59:07 2007

1993

3152

1994

3153

--------------------------------------------

1995

3154

CINTS: An integrals program written in C

2005

3164

LIBINT's real type length = 64 bit

2006

3165

2007

3166

-CALCULATION CONSTANTS:

2008

Label = 6-31G** SCF H2O

3167

Label = 6-31G** SCF H2O

2009

3168

Number of atoms = 3

2010

3169

Number of atomic orbitals = 25

2011

3170

Number of symmetry orbitals = 25

2012

3171

Maximum AM in the basis = 2

2013

3172

2014

3173

-SYMMETRY INFORMATION;

2015

Computational point group = C2v

3174

Computational point group = C2v

2016

3175

Number of irreps = 4

3176

2017

3177

Wrote 13617 two-electron integrals to IWL file 33

2018

3178

2019

3179

******************************************************************************

2020

tstop called on boromir.chem

2021

Sat Aug 30 12:39:04 2003

3180

tstop called on mac4704.local

3181

Fri Apr 6 12:59:07 2007

2022

3182

2023

3183

user time = 0.05 seconds = 0.00 minutes

2024

system time = 0.00 seconds = 0.00 minutes

3184

system time = 0.02 seconds = 0.00 minutes

2025

3185

total time = 0 seconds = 0.00 minutes

2026

3186

******************************************************************************

2027

tstart called on boromir.chem

2028

Sat Aug 30 12:39:04 2003

3187

tstart called on mac4704.local

3188

Fri Apr 6 12:59:07 2007

2029

3189

2030

3190

2031

3191

------------------------------------------

2039

3199

I think the multiplicity is 1.

2040

3200

If this is wrong, please specify the MULTP keyword

2041

3201

2042

label = 6-31G** SCF H2O

3202

label = 6-31G** SCF H2O

2043

3203

wfn = SCF

2044

3204

reference = RHF

2045

3205

multiplicity = 1

2050

3210

maxiter = 40

2051

3211

guess = AUTO

2052

3212

2053

nuclear repulsion energy 9.3218401661103

3213

nuclear repulsion energy 9.3217071560102

2054

3214

2055

3215

using old vector from file30 as initial guess

2056

energy from old vector: -76.02348027

3216

energy from old vector: -76.02347538

2057

3217

2058

3218

level shift = 0.100000

2059

3219

diis scale factor = 1.000000

2062

3222

2063

3223

keeping integrals in 114320 bytes of core

2064

3224

2065

The lowest eigenvalue of the overlap matrix was 2.231345e-02

2066

2067

2068

Reading Occupations from file30

3225

The lowest eigenvalue of the overlap matrix was 2.231394e-02

3226

3227

3228

Reading Occupations from checkpoint file.

2069

3229

2070

3230

Symmetry block: A1 A2 B1 B2

2071

3231

DOCC: 3 0 1 1

2075

3235

wrote 6516 integrals to file92

2076

3236

2077

3237

iter total energy delta E delta P diiser

2078

1 -76.0235610523 8.534540e+01 0.000000e+00 0.000000e+00

2079

2 -76.0236105236 4.947129e-05 1.194457e-04 3.101660e-03

2080

3 -76.0236123404 1.816763e-06 2.455013e-05 7.096327e-04

2081

4 -76.0236125042 1.638118e-07 4.925821e-06 2.384495e-04

2082

5 -76.0236125115 7.249099e-09 1.423389e-06 4.242809e-05

2083

6 -76.0236125118 3.706333e-10 3.512826e-07 8.833030e-06

2084

7 -76.0236125119 2.589218e-11 1.368631e-07 1.902650e-06

2085

8 -76.0236125119 5.684342e-13 1.841675e-08 2.541118e-07

3238

1 -76.0235587882 8.534527e+01 0.000000e+00 0.000000e+00

3239

2 -76.0236103797 5.159151e-05 1.224626e-04 3.180121e-03

3240

3 -76.0236122822 1.902434e-06 2.562584e-05 7.187586e-04

3241

4 -76.0236124456 1.634817e-07 5.371958e-06 2.338309e-04

3242

5 -76.0236124536 7.992298e-09 1.436798e-06 4.831903e-05

3243

6 -76.0236124540 3.330314e-10 3.422559e-07 6.404005e-06

3244

7 -76.0236124540 3.073808e-11 1.537740e-07 2.155332e-06

3245

8 -76.0236124540 6.821210e-13 1.942861e-08 2.704471e-07

2086

3246

2087

3247

Correcting phases of orbitals.

2088

3248

2089

3249

Orbital energies (a.u.):

2090

3250

2091

3251

Doubly occupied orbitals

2092

1A1 -20.557284 2A1 -1.345906 1B2 -0.713856

2093

3A1 -0.567750 1B1 -0.497471

3252

1A1 -20.557286 2A1 -1.345899 1B2 -0.713850

3253

3A1 -0.567746 1B1 -0.497470

2094

3254

2095

3255

2096

3256

Unoccupied orbitals

2097

4A1 0.215210 2B2 0.308263 3B2 1.017363

2098

5A1 1.091889 6A1 1.134321 2B1 1.169061

2099

4B2 1.295510 7A1 1.410888 1A2 1.802016

2100

8A1 1.830973 3B1 1.932091 5B2 2.580237

2101

9A1 2.587661 6B2 2.840717 4B1 2.995213

2102

2A2 3.006751 10A1 3.405180 11A1 3.744314

2103

7B2 3.943168 12A1 4.128924

2104

2105

2106

SCF total energy = -76.023612511853

2107

kinetic energy = 75.861270220811

2108

nuc. attr. energy = -199.187641032197

2109

elec. rep. energy = 47.302758299533

2110

potential energy = -151.884882732664

2111

virial theorem = 1.997864580679

3257

4A1 0.215207 2B2 0.308260 3B2 1.017360

3258

5A1 1.091876 6A1 1.134318 2B1 1.169061

3259

4B2 1.295509 7A1 1.410883 1A2 1.802012

3260

8A1 1.830978 3B1 1.932092 5B2 2.580215

3261

9A1 2.587642 6B2 2.840691 4B1 2.995191

3262

2A2 3.006740 10A1 3.405154 11A1 3.744284

3263

7B2 3.943141 12A1 4.128916

3264

3265

3266

SCF total energy = -76.023612453989

3267

kinetic energy = 75.861214537743

3268

nuc. attr. energy = -199.187353446944

3269

elec. rep. energy = 47.302526455213

3270

potential energy = -151.884826991731

3271

virial theorem = 1.997863848994

2112

3272

wavefunction norm = 1.000000000000

2113

3273

******************************************************************************

2114

tstop called on boromir.chem

2115

Sat Aug 30 12:39:04 2003

3274

tstop called on mac4704.local

3275

Fri Apr 6 12:59:07 2007

2116

3276

2117

user time = 0.01 seconds = 0.00 minutes

2118

system time = 0.01 seconds = 0.00 minutes

3277

user time = 0.02 seconds = 0.00 minutes

3278

system time = 0.02 seconds = 0.00 minutes

2119

3279

total time = 0 seconds = 0.00 minutes

2120

3280

2121

3281

******* OPTKING: --disp_irrep --irrep 1

2122

3282

2123

3283

Cartesian geometry and possibly gradient in a.u. with masses

2124

8.0 15.99491462 0.0000000000 0.0000000000 -0.1198922637

2125

1.0 1.00782503 0.0000000000 1.4258986773 0.9513886147

2126

1.0 1.00782503 0.0000000000 -1.4258986773 0.9513886147

3284

8.0 15.99491462 0.0000000000 0.0000000000 -0.1198929163

3285

1.0 1.00782503 0.0000000000 1.4259257174 0.9513937932

3286

1.0 1.00782503 0.0000000000 -1.4259257174 0.9513937932

2127

3287

2128

3288

Simple Internal Coordinates and Values

2129

3289

Stretches

2130

(1 1 2) (0.94378132)

2131

(2 1 3) (0.94378132)

3290

(1 1 2) (0.94379461)

3291

(2 1 3) (0.94379461)

2132

3292

Bends

2133

(3 2 1 3) (106.16475951)

3293

(3 2 1 3) (106.16550355)

2134

3294

2135

3295

Symmetry Adapted Internal Coordinates = (

2136

3296

("A1 " (1 2 3)

2144

3304

Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

2145

3305

2146

3306

Displacement Matrix

2147

-0.00100 0.00000 0.00000

2148

0.00100 0.00000 0.00000

2149

0.00000 -0.00100 0.00000

2150

0.00000 0.00100 0.00000

3307

-0.00500 0.00000 0.00000

3308

0.00500 0.00000 0.00000

3309

0.00000 -0.00500 0.00000

3310

0.00000 0.00500 0.00000

2151

3311

2152

3312

Back-transformation to cartesian coordinates...

2153

3313

Iter RMS Delta(dx) RMS Delta(dq)

2154

2 0.000321964556 0.000000033518

2155

3 0.000000012014 0.000000000000

2156

Convergence to displaced geometry took 3 iterations.

3314

2 0.001609824023 0.000000835447

3315

3 0.000000300355 0.000000000000

3316

4 0.000000000000 0.000000000000

3317

Convergence to displaced geometry took 4 iterations.

2157

3318

2158

3319

Displaced geometry 1 in a.u.

2159

3320

2160

8.0 0.0000000000 0.0000000000 -0.1199756085

2161

1.0 0.0000000000 1.4270054499 0.9520499853

2162

1.0 0.0000000000 -1.4270054499 0.9520499853

3321

8.0 0.0000000000 -0.0000000000 -0.1203095409

3322

1.0 0.0000000000 1.4314602081 0.9546998605

3323

1.0 0.0000000000 -1.4314602081 0.9546998605

2163

3324

2164

3325

Back-transformation to cartesian coordinates...

2165

3326

Iter RMS Delta(dx) RMS Delta(dq)

2166

2 0.000321964556 0.000000033568

2167

3 0.000000012014 0.000000000000

2168

Convergence to displaced geometry took 3 iterations.

3327

2 0.001609824023 0.000000841705

3328

3 0.000000300361 0.000000000000

3329

4 0.000000000000 0.000000000000

3330

Convergence to displaced geometry took 4 iterations.

2169

3331

2170

3332

Displaced geometry 2 in a.u.

2171

3333

2172

8.0 0.0000000000 -0.0000000000 -0.1198089096

2173

1.0 0.0000000000 1.4247919648 0.9507271692

2174

1.0 0.0000000000 -1.4247919648 0.9507271692

3334

8.0 0.0000000000 0.0000000000 -0.1194760554

3335

1.0 0.0000000000 1.4203927285 0.9480858509

3336

1.0 0.0000000000 -1.4203927285 0.9480858509

2175

3337

2176

3338

Back-transformation to cartesian coordinates...

2177

3339

Iter RMS Delta(dx) RMS Delta(dq)

2178

2 0.000205497040 0.000000101456

2179

3 0.000000055814 0.000000000000

2180

Convergence to displaced geometry took 3 iterations.

3340

2 0.001027498950 0.000002537409

3341

3 0.000001395407 0.000000000003

3342

4 0.000000000001 0.000000000000

3343

Convergence to displaced geometry took 4 iterations.

2181

3344

2182

3345

Displaced geometry 3 in a.u.

2183

3346

2184

8.0 0.0000000000 0.0000000000 -0.1199787871

2185

1.0 0.0000000000 1.4254475322 0.9520752090

2186

1.0 0.0000000000 -1.4254475322 0.9520752090

3347

8.0 0.0000000000 -0.0000000000 -0.1203253347

3348

1.0 0.0000000000 1.4236658152 0.9548251897

3349

1.0 0.0000000000 -1.4236658152 0.9548251897

2187

3350

2188

3351

Back-transformation to cartesian coordinates...

2189

3352

Iter RMS Delta(dx) RMS Delta(dq)

2190

2 0.000205497040 0.000000101436

2191

3 0.000000055814 0.000000000000

2192

Convergence to displaced geometry took 3 iterations.

3353

2 0.001027498950 0.000002534946

3354

3 0.000001395336 0.000000000003

3355

4 0.000000000001 0.000000000000

3356

Convergence to displaced geometry took 4 iterations.

2193

3357

2194

3358

Displaced geometry 4 in a.u.

2195

3359

2196

8.0 0.0000000000 0.0000000000 -0.1198057199

2197

1.0 0.0000000000 1.4263494059 0.9507018576

2198

1.0 0.0000000000 -1.4263494059 0.9507018576

3360

8.0 0.0000000000 -0.0000000000 -0.1194599849

3361

1.0 0.0000000000 1.4281752057 0.9479583254

3362

1.0 0.0000000000 -1.4281752057 0.9479583254

2199

3363

Produced a total of 4 displacements.

2200

3364

2201

3365

******** OPTKING execution completed ********

2202

3366

2203

3367

2204

3368

******* OPTKING: --disp_load

3369

Reading symmetry information from root area of checkpoint.

3370

3371

Setting chkpt prefix to irrep A1 .

2205

3372

2206

3373

** Geometry for displacement 1 sent to chkpt. **

2207

3374

3375

1 2 3

3376

3377

1 0.0000000 -0.0000000 -0.1203095

3378

2 0.0000000 1.4314602 0.9546999

3379

3 0.0000000 -1.4314602 0.9546999

3380

2208

3381

******** OPTKING execution completed ********

2209

3382

2210

3383

******************************************************************************

2211

tstart called on boromir.chem

2212

Sat Aug 30 12:39:04 2003

3384

tstart called on mac4704.local

3385

Fri Apr 6 12:59:07 2007

3386

3387

3388

-Geometry before Center-of-Mass shift (a.u.):

3389

Center X Y Z

3390

------------ ----------------- ----------------- -----------------

3391

OXYGEN 0.000000000000 -0.000000000000 -0.120309540908

3392

HYDROGEN 0.000000000000 1.431460208121 0.954699860472

3393

HYDROGEN 0.000000000000 -1.431460208121 0.954699860472

3394

3395

3396

-Rotational constants (cm-1) :

3397

A = 29.10047 B = 14.57540 C = 9.71134

3398

It is an asymmetric top.

3399

3400

-Geometry after Center-of-Mass shift and reorientation (a.u.):

3401

Center X Y Z

3402

------------ ----------------- ----------------- -----------------

3403

OXYGEN 0.000000000000 -0.000000000000 -0.120309540908

3404

HYDROGEN 0.000000000000 1.431460208121 0.954699860472

3405

HYDROGEN 0.000000000000 -1.431460208121 0.954699860472

3406

3407

3408

-SYMMETRY INFORMATION:

3409

Computational point group is C2v

3410

Number of irr. rep. = 4

3411

Number of atoms = 3

3412

Number of unique atoms = 2

3413

3414

3415

-BASIS SETS:

3416

3417

-Basis set on unique center 1:

3418

( (S ( 5484.67166000 0.00183107)

3419

( 825.23494600 0.01395017)

3420

( 188.04695800 0.06844508)

3421

( 52.96450000 0.23271434)

3422

( 16.89757040 0.47019290)

3423

( 5.79963534 0.35852085) )

3424

(S ( 15.53961625 -0.11077755)

3425

( 3.59993359 -0.14802626)

3426

( 1.01376175 1.13076701) )

3427

(S ( 0.27000582 1.00000000) )

3428

(P ( 15.53961625 0.07087427)

3429

( 3.59993359 0.33975284)

3430

( 1.01376175 0.72715858) )

3431

(P ( 0.27000582 1.00000000) )

3432

(D ( 0.80000000 1.00000000) )

3433

)

3434

3435

-Basis set on unique center 2:

3436

( (S ( 18.73113696 0.03349460)

3437

( 2.82539437 0.23472695)

3438

( 0.64012169 0.81375733) )

3439

(S ( 0.16127776 1.00000000) )

3440

(P ( 1.10000000 1.00000000) )

3441

)

3442

3443

3444

-BASIS SET INFORMATION:

3445

Total number of shells = 12

3446

Number of primitives = 20

3447

Number of AO = 25

3448

Number of SO = 25

3449

3450

Irrep Number of SO

3451

----- ------------

3452

1 12

3453

2 2

3454

3 4

3455

4 7

3456

3457

3458

-Unique atoms in the canonical coordinate system (a.u.):

3459

Center X Y Z

3460

------------ ----------------- ----------------- -----------------

3461

OXYGEN 0.000000000000 -0.000000000000 -0.120309540908

3462

HYDROGEN 0.000000000000 1.431460208121 0.954699860472

3463

3464

3465

-Geometry in the canonical coordinate system (a.u.):

3466

Center X Y Z

3467

------------ ----------------- ----------------- -----------------

3468

OXYGEN 0.000000000000 -0.000000000000 -0.120309540908

3469

HYDROGEN 0.000000000000 1.431460208121 0.954699860472

3470

HYDROGEN 0.000000000000 -1.431460208121 0.954699860472

3471

3472

3473

-Geometry in the canonical coordinate system (Angstrom):

3474

Center X Y Z

3475

------------ ----------------- ----------------- -----------------

3476

OXYGEN 0.000000000000 -0.000000000000 -0.063665071886

3477

HYDROGEN 0.000000000000 0.757496174986 0.505205445785

3478

HYDROGEN 0.000000000000 -0.757496174986 0.505205445785

3479

3480

3481

-Geometry in the reference coordinate system (a.u.):

3482

Center X Y Z

3483

------------ ----------------- ----------------- -----------------

3484

OXYGEN 0.000000000000 -0.000000000000 -0.120309540908

3485

HYDROGEN 0.000000000000 1.431460208121 0.954699860472

3486

HYDROGEN 0.000000000000 -1.431460208121 0.954699860472

3487

3488

3489

--------------------------------------------------------------------------

3490

3491

Nuclear Repulsion Energy (a.u.) = 9.286971538021

3492

3493

-The Interatomic Distances in angstroms:

3494

3495

1 2 3

3496

3497

1 0.0000000

3498

2 0.9473194 0.0000000

3499

3 0.9473194 1.5149923 0.0000000

3500

3501

Note: To print *all* bond angles, out-of-plane

3502

angles, and torsion angles set print = 3

3503

3504

3505

******************************************************************************

3506

tstop called on mac4704.local

3507

Fri Apr 6 12:59:07 2007

3508

3509

user time = 0.12 seconds = 0.00 minutes

3510

system time = 0.02 seconds = 0.00 minutes

3511

total time = 0 seconds = 0.00 minutes

3512

******************************************************************************

3513

tstart called on mac4704.local

3514

Fri Apr 6 12:59:07 2007

2213

3515

2214

3516

--------------------------------------------

2215

3517

CINTS: An integrals program written in C

2225

3527

LIBINT's real type length = 64 bit

2226

3528

2227

3529

-CALCULATION CONSTANTS:

2228

Label = 6-31G** SCF H2O

3530

Label = 6-31G** SCF H2O

2229

3531

Number of atoms = 3

2230

3532

Number of atomic orbitals = 25

2231

3533

Number of symmetry orbitals = 25

2232

3534

Maximum AM in the basis = 2

2233

3535

2234

3536

-SYMMETRY INFORMATION;

2235

Computational point group = C2v

3537

Computational point group = C2v

2236

3538

Number of irreps = 4

3539

2237

3540

Wrote 13617 two-electron integrals to IWL file 33

2238

3541

2239

3542

******************************************************************************

2240

tstop called on boromir.chem

2241

Sat Aug 30 12:39:04 2003

3543

tstop called on mac4704.local

3544

Fri Apr 6 12:59:07 2007

2242

3545

2243

3546

user time = 0.05 seconds = 0.00 minutes

2244

system time = 0.00 seconds = 0.00 minutes

3547

system time = 0.02 seconds = 0.00 minutes

2245

3548

total time = 0 seconds = 0.00 minutes

2246

3549

******************************************************************************

2247

tstart called on boromir.chem

2248

Sat Aug 30 12:39:04 2003

3550

tstart called on mac4704.local

3551

Fri Apr 6 12:59:07 2007

2249

3552

2250

3553

2251

3554

------------------------------------------

2259

3562

I think the multiplicity is 1.

2260

3563

If this is wrong, please specify the MULTP keyword

2261

3564

2262

label = 6-31G** SCF H2O

3565

label = 6-31G** SCF H2O

2263

3566

wfn = SCF

2264

3567

reference = RHF

2265

3568

multiplicity = 1

2270

3573

maxiter = 40

2271

3574

guess = AUTO

2272

3575

2273

nuclear repulsion energy 9.3148721016567

3576

nuclear repulsion energy 9.2869715380209

2274

3577

2275

3578

using old vector from file30 as initial guess

2276

energy from old vector: -76.02361251

3579

energy from old vector: -76.02349977

2277

3580

2278

3581

level shift = 0.100000

2279

3582

diis scale factor = 1.000000

2282

3585

2283

3586

keeping integrals in 114320 bytes of core

2284

3587

2285

The lowest eigenvalue of the overlap matrix was 2.233870e-02

2286

2287

2288

Reading Occupations from file30

3588

The lowest eigenvalue of the overlap matrix was 2.244024e-02

3589

3590

3591

Reading Occupations from checkpoint file.

2289

3592

2290

3593

Symmetry block: A1 A2 B1 B2

2291

3594

DOCC: 3 0 1 1

2295

3598

wrote 6516 integrals to file92

2296

3599

2297

3600

iter total energy delta E delta P diiser

2298

1 -76.0236084412 8.533848e+01 0.000000e+00 0.000000e+00

2299

2 -76.0236087403 2.991143e-07 8.288563e-06 2.027854e-04

2300

3 -76.0236087674 2.716621e-08 2.673386e-06 9.977971e-05

2301

4 -76.0236087726 5.118636e-09 1.109910e-06 3.026666e-05

2302

5 -76.0236087731 5.475727e-10 5.120614e-07 9.930826e-06

2303

6 -76.0236087731 2.373213e-11 1.242701e-07 1.884893e-06

2304

7 -76.0236087731 1.236344e-12 3.013873e-08 3.422257e-07

3601

1 -76.0235028748 8.531047e+01 0.000000e+00 0.000000e+00

3602

2 -76.0235680379 6.516306e-05 1.250470e-04 3.125380e-03

3603

3 -76.0235707955 2.757548e-06 3.132954e-05 8.908985e-04

3604

4 -76.0235713864 5.909492e-07 9.757528e-06 3.703093e-04

3605

5 -76.0235714016 1.522440e-08 2.013591e-06 6.270856e-05

3606

6 -76.0235714030 1.327621e-09 8.234792e-07 1.422340e-05

3607

7 -76.0235714031 1.068230e-10 2.823694e-07 3.539940e-06

3608

8 -76.0235714031 9.379164e-13 2.174558e-08 3.392898e-07

2305

3609

2306

3610

Correcting phases of orbitals.

2307

3611

2308

3612

Orbital energies (a.u.):

2309

3613

2310

3614

Doubly occupied orbitals

2311

1A1 -20.557406 2A1 -1.345528 1B2 -0.713472

2312

3A1 -0.567615 1B1 -0.497415

3615

1A1 -20.557896 2A1 -1.344011 1B2 -0.711936

3616

3A1 -0.567070 1B1 -0.497191

2313

3617

2314

3618

2315

3619

Unoccupied orbitals

2316

4A1 0.215062 2B2 0.308088 3B2 1.017037

2317

5A1 1.091337 6A1 1.134197 2B1 1.169081

2318

4B2 1.295475 7A1 1.410743 1A2 1.801901

2319

8A1 1.830969 3B1 1.932050 5B2 2.579347

2320

9A1 2.586697 6B2 2.839236 4B1 2.994316

2321

2A2 3.005926 10A1 3.403801 11A1 3.742636

2322

7B2 3.941897 12A1 4.128303

2323

2324

2325

SCF total energy = -76.023608773127

2326

kinetic energy = 75.858377762773

2327

nuc. attr. energy = -199.172468239030

2328

elec. rep. energy = 47.290481703131

2329

potential energy = -151.881986535900

2330

virial theorem = 1.997826582913

3620

4A1 0.214464 2B2 0.307381 3B2 1.015733

3621

5A1 1.089078 6A1 1.133752 2B1 1.169161

3622

4B2 1.295349 7A1 1.410161 1A2 1.801446

3623

8A1 1.830965 3B1 1.931896 5B2 2.575785

3624

9A1 2.582819 6B2 2.833282 4B1 2.990712

3625

2A2 3.002615 10A1 3.398252 11A1 3.735924

3626

7B2 3.936862 12A1 4.125866

3627

3628

3629

SCF total energy = -76.023571403063

3630

kinetic energy = 75.846822140291

3631

nuc. attr. energy = -199.111698236793

3632

elec. rep. energy = 47.241304693439

3633

potential energy = -151.870393543354

3634

virial theorem = 1.997675072882

2331

3635

wavefunction norm = 1.000000000000

2332

3636

******************************************************************************

2333

tstop called on boromir.chem

2334

Sat Aug 30 12:39:04 2003

3637

tstop called on mac4704.local

3638

Fri Apr 6 12:59:07 2007

2335

3639

2336

user time = 0.00 seconds = 0.00 minutes

2337

system time = 0.01 seconds = 0.00 minutes

3640

user time = 0.02 seconds = 0.00 minutes

3641

system time = 0.02 seconds = 0.00 minutes

2338

3642

total time = 0 seconds = 0.00 minutes

2339

3643

2340

3644

******* OPTKING: --energy_save

2341

3645

2342

3646

Cartesian geometry and possibly gradient in a.u. with masses

2343

8.0 15.99491462 0.0000000000 0.0000000000 -0.1199756085

2344

1.0 1.00782503 0.0000000000 1.4270054499 0.9520499853

2345

1.0 1.00782503 0.0000000000 -1.4270054499 0.9520499853

3647

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1203095409

3648

1.0 1.00782503 0.0000000000 1.4314602081 0.9546998605

3649

1.0 1.00782503 0.0000000000 -1.4314602081 0.9546998605

2346

3650

2347

3651

Simple Internal Coordinates and Values

2348

3652

Stretches

2349

(1 1 2) (0.94448629)

2350

(2 1 3) (0.94448629)

3653

(1 1 2) (0.94731944)

3654

(2 1 3) (0.94731944)

2351

3655

Bends

2352

(3 2 1 3) (106.16921529)

3656

(3 2 1 3) (106.18778244)

2353

3657

Saving energy.

3658

Energy written: -76.0235714031

3659

Deleting CC binary files

2354

3660

2355

3661

******** OPTKING execution completed ********

2356

3662

2357

3663

2358

3664

******* OPTKING: --disp_load

3665

Reading symmetry information from root area of checkpoint.

3666

3667

Setting chkpt prefix to irrep A1 .

2359

3668

2360

3669

** Geometry for displacement 2 sent to chkpt. **

2361

3670

3671

1 2 3

3672

3673

1 0.0000000 0.0000000 -0.1194761

3674

2 0.0000000 1.4203927 0.9480859

3675

3 0.0000000 -1.4203927 0.9480859

3676

2362

3677

******** OPTKING execution completed ********

2363

3678

2364

3679

******************************************************************************

2365

tstart called on boromir.chem

2366

Sat Aug 30 12:39:04 2003

3680

tstart called on mac4704.local

3681

Fri Apr 6 12:59:07 2007

3682

3683

3684

-Geometry before Center-of-Mass shift (a.u.):

3685

Center X Y Z

3686

------------ ----------------- ----------------- -----------------

3687

OXYGEN 0.000000000000 0.000000000000 -0.119476055444

3688

HYDROGEN 0.000000000000 1.420392728512 0.948085850893

3689

HYDROGEN 0.000000000000 -1.420392728512 0.948085850893

3690

3691

3692

-Rotational constants (cm-1) :

3693

A = 29.50790 B = 14.80343 C = 9.85793

3694

It is an asymmetric top.

3695

3696

-Geometry after Center-of-Mass shift and reorientation (a.u.):

3697

Center X Y Z

3698

------------ ----------------- ----------------- -----------------

3699

OXYGEN 0.000000000000 -0.000000000000 -0.119476055444

3700

HYDROGEN 0.000000000000 1.420392728512 0.948085850893

3701

HYDROGEN 0.000000000000 -1.420392728512 0.948085850893

3702

3703

3704

-SYMMETRY INFORMATION:

3705

Computational point group is C2v

3706

Number of irr. rep. = 4

3707

Number of atoms = 3

3708

Number of unique atoms = 2

3709

3710

3711

-BASIS SETS:

3712

3713

-Basis set on unique center 1:

3714

( (S ( 5484.67166000 0.00183107)

3715

( 825.23494600 0.01395017)

3716

( 188.04695800 0.06844508)

3717

( 52.96450000 0.23271434)

3718

( 16.89757040 0.47019290)

3719

( 5.79963534 0.35852085) )

3720

(S ( 15.53961625 -0.11077755)

3721

( 3.59993359 -0.14802626)

3722

( 1.01376175 1.13076701) )

3723

(S ( 0.27000582 1.00000000) )

3724

(P ( 15.53961625 0.07087427)

3725

( 3.59993359 0.33975284)

3726

( 1.01376175 0.72715858) )

3727

(P ( 0.27000582 1.00000000) )

3728

(D ( 0.80000000 1.00000000) )

3729

)

3730

3731

-Basis set on unique center 2:

3732

( (S ( 18.73113696 0.03349460)

3733

( 2.82539437 0.23472695)

3734

( 0.64012169 0.81375733) )

3735

(S ( 0.16127776 1.00000000) )

3736

(P ( 1.10000000 1.00000000) )

3737

)

3738

3739

3740

-BASIS SET INFORMATION:

3741

Total number of shells = 12

3742

Number of primitives = 20

3743

Number of AO = 25

3744

Number of SO = 25

3745

3746

Irrep Number of SO

3747

----- ------------

3748

1 12

3749

2 2

3750

3 4

3751

4 7

3752

3753

3754

-Unique atoms in the canonical coordinate system (a.u.):

3755

Center X Y Z

3756

------------ ----------------- ----------------- -----------------

3757

OXYGEN 0.000000000000 -0.000000000000 -0.119476055444

3758

HYDROGEN 0.000000000000 1.420392728512 0.948085850893

3759

3760

3761

-Geometry in the canonical coordinate system (a.u.):

3762

Center X Y Z

3763

------------ ----------------- ----------------- -----------------

3764

OXYGEN 0.000000000000 -0.000000000000 -0.119476055444

3765

HYDROGEN 0.000000000000 1.420392728512 0.948085850893

3766

HYDROGEN 0.000000000000 -1.420392728512 0.948085850893

3767

3768

3769

-Geometry in the canonical coordinate system (Angstrom):

3770

Center X Y Z

3771

------------ ----------------- ----------------- -----------------

3772

OXYGEN 0.000000000000 -0.000000000000 -0.063224010341

3773

HYDROGEN 0.000000000000 0.751639516573 0.501705462391

3774

HYDROGEN 0.000000000000 -0.751639516573 0.501705462391

3775

3776

3777

-Geometry in the reference coordinate system (a.u.):

3778

Center X Y Z

3779

------------ ----------------- ----------------- -----------------

3780

OXYGEN 0.000000000000 -0.000000000000 -0.119476055444

3781

HYDROGEN 0.000000000000 1.420392728512 0.948085850893

3782

HYDROGEN 0.000000000000 -1.420392728512 0.948085850893

3783

3784

3785

--------------------------------------------------------------------------

3786

3787

Nuclear Repulsion Energy (a.u.) = 9.356703231887

3788

3789

-The Interatomic Distances in angstroms:

3790

3791

1 2 3

3792

3793

1 0.0000000

3794

2 0.9402698 0.0000000

3795

3 0.9402698 1.5032790 0.0000000

3796

3797

Note: To print *all* bond angles, out-of-plane

3798

angles, and torsion angles set print = 3

3799

3800

3801

******************************************************************************

3802

tstop called on mac4704.local

3803

Fri Apr 6 12:59:07 2007

3804

3805

user time = 0.12 seconds = 0.00 minutes

3806

system time = 0.02 seconds = 0.00 minutes

3807

total time = 0 seconds = 0.00 minutes

3808

******************************************************************************

3809

tstart called on mac4704.local

3810

Fri Apr 6 12:59:07 2007

2367

3811

2368

3812

--------------------------------------------

2369

3813

CINTS: An integrals program written in C

2379

3823

LIBINT's real type length = 64 bit

2380

3824

2381

3825

-CALCULATION CONSTANTS:

2382

Label = 6-31G** SCF H2O

3826

Label = 6-31G** SCF H2O

2383

3827

Number of atoms = 3

2384

3828

Number of atomic orbitals = 25

2385

3829

Number of symmetry orbitals = 25

2386

3830

Maximum AM in the basis = 2

2387

3831

2388

3832

-SYMMETRY INFORMATION;

2389

Computational point group = C2v

3833

Computational point group = C2v

2390

3834

Number of irreps = 4

3835

2391

3836

Wrote 13617 two-electron integrals to IWL file 33

2392

3837

2393

3838

******************************************************************************

2394

tstop called on boromir.chem

2395

Sat Aug 30 12:39:04 2003

3839

tstop called on mac4704.local

3840

Fri Apr 6 12:59:07 2007

2396

3841

2397

3842

user time = 0.05 seconds = 0.00 minutes

2398

system time = 0.00 seconds = 0.00 minutes

3843

system time = 0.02 seconds = 0.00 minutes

2399

3844

total time = 0 seconds = 0.00 minutes

2400

3845

******************************************************************************

2401

tstart called on boromir.chem

2402

Sat Aug 30 12:39:04 2003

3846

tstart called on mac4704.local

3847

Fri Apr 6 12:59:07 2007

2403

3848

2404

3849

2405

3850

------------------------------------------

2413

3858

I think the multiplicity is 1.

2414

3859

If this is wrong, please specify the MULTP keyword

2415

3860

2416

label = 6-31G** SCF H2O

3861

label = 6-31G** SCF H2O

2417

3862

wfn = SCF

2418

3863

reference = RHF

2419

3864

multiplicity = 1

2424

3869

maxiter = 40

2425

3870

guess = AUTO

2426

3871

2427

nuclear repulsion energy 9.3288186491821

3872

nuclear repulsion energy 9.3567032318873

2428

3873

2429

3874

using old vector from file30 as initial guess

2430

energy from old vector: -76.02360877

3875

energy from old vector: -76.02357140

2431

3876

2432

3877

level shift = 0.100000

2433

3878

diis scale factor = 1.000000

2436

3881

2437

3882

keeping integrals in 114320 bytes of core

2438

3883

2439

The lowest eigenvalue of the overlap matrix was 2.228821e-02

2440

2441

2442

Reading Occupations from file30

3884

The lowest eigenvalue of the overlap matrix was 2.218776e-02

3885

3886

3887

Reading Occupations from checkpoint file.

2443

3888

2444

3889

Symmetry block: A1 A2 B1 B2

2445

3890

DOCC: 3 0 1 1

2449

3894

wrote 6516 integrals to file92

2450

3895

2451

3896

iter total energy delta E delta P diiser

2452

1 -76.0236126858 8.535243e+01 0.000000e+00 0.000000e+00

2453

2 -76.0236138829 1.197115e-06 1.658497e-05 4.062583e-04

2454

3 -76.0236139916 1.087357e-07 5.350611e-06 1.996726e-04

2455

4 -76.0236140121 2.045877e-08 2.218592e-06 6.053446e-05

2456

5 -76.0236140143 2.186837e-09 1.024566e-06 1.981312e-05

2457

6 -76.0236140144 9.461587e-11 2.485513e-07 3.766456e-06

2458

7 -76.0236140144 4.902745e-12 6.011961e-08 6.855052e-07

3897

1 -76.0235644104 8.538027e+01 0.000000e+00 0.000000e+00

3898

2 -76.0235943163 2.990584e-05 8.291303e-05 2.038679e-03

3899

3 -76.0235970071 2.690876e-06 2.768614e-05 9.993174e-04

3900

4 -76.0235975560 5.488214e-07 1.135150e-05 3.236474e-04

3901

5 -76.0235975998 4.387962e-08 4.491057e-06 8.495647e-05

3902

6 -76.0235976028 2.907072e-09 1.461695e-06 2.054084e-05

3903

7 -76.0235976028 8.819256e-11 2.514624e-07 3.136893e-06

3904

8 -76.0235976028 1.520561e-12 2.244761e-08 3.998389e-07

2459

3905

2460

3906

Correcting phases of orbitals.

2461

3907

2462

3908

Orbital energies (a.u.):

2463

3909

2464

3910

Doubly occupied orbitals

2465

1A1 -20.557162 2A1 -1.346286 1B2 -0.714239

2466

3A1 -0.567885 1B1 -0.497527

3911

1A1 -20.556674 2A1 -1.347803 1B2 -0.715772

3912

3A1 -0.568423 1B1 -0.497753

2467

3913

2468

3914

2469

3915

Unoccupied orbitals

2470

4A1 0.215357 2B2 0.308438 3B2 1.017691

2471

5A1 1.092437 6A1 1.134450 2B1 1.169040

2472

4B2 1.295546 7A1 1.411032 1A2 1.802131

2473

8A1 1.830978 3B1 1.932131 5B2 2.581129

2474

9A1 2.588625 6B2 2.842197 4B1 2.996109

2475

2A2 3.007576 10A1 3.406559 11A1 3.745996

2476

7B2 3.944447 12A1 4.129551

2477

2478

2479

SCF total energy = -76.023614014386

2480

kinetic energy = 75.864170020157

2481

nuc. attr. energy = -199.202835317856

2482

elec. rep. energy = 47.315051283312

2483

potential energy = -151.887784034544

2484

virial theorem = 1.997902704360

3916

4A1 0.215942 2B2 0.309131 3B2 1.019001

3917

5A1 1.094570 6A1 1.135020 2B1 1.168953

3918

4B2 1.295701 7A1 1.411607 1A2 1.802598

3919

8A1 1.831008 3B1 1.932302 5B2 2.584696

3920

9A1 2.592461 6B2 2.848088 4B1 2.999677

3921

2A2 3.010866 10A1 3.412040 11A1 3.752722

3922

7B2 3.949611 12A1 4.132109

3923

3924

3925

SCF total energy = -76.023597602844

3926

kinetic energy = 75.875785362219

3927

nuc. attr. energy = -199.263536118630

3928

elec. rep. energy = 47.364153153567

3929

potential energy = -151.899382965063

3930

virial theorem = 1.998055705790

2485

3931

wavefunction norm = 1.000000000000

2486

3932

******************************************************************************

2487

tstop called on boromir.chem

2488

Sat Aug 30 12:39:04 2003

3933

tstop called on mac4704.local

3934

Fri Apr 6 12:59:07 2007

2489

3935

2490

3936

user time = 0.02 seconds = 0.00 minutes

2491

system time = 0.00 seconds = 0.00 minutes

3937

system time = 0.02 seconds = 0.00 minutes

2492

3938

total time = 0 seconds = 0.00 minutes

2493

3939

2494

3940

******* OPTKING: --energy_save

2495

3941

2496

3942

Cartesian geometry and possibly gradient in a.u. with masses

2497

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1198089096

2498

1.0 1.00782503 0.0000000000 1.4247919648 0.9507271692

2499

1.0 1.00782503 0.0000000000 -1.4247919648 0.9507271692

3943

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1194760554

3944

1.0 1.00782503 0.0000000000 1.4203927285 0.9480858509

3945

1.0 1.00782503 0.0000000000 -1.4203927285 0.9480858509

2500

3946

2501

3947

Simple Internal Coordinates and Values

2502

3948

Stretches

2503

(1 1 2) (0.94307635)

2504

(2 1 3) (0.94307635)

3949

(1 1 2) (0.94026979)

3950

(2 1 3) (0.94026979)

2505

3951

Bends

2506

(3 2 1 3) (106.16030373)

3952

(3 2 1 3) (106.14322465)

2507

3953

Saving energy.

3954

Energy written: -76.0235976028

3955

Deleting CC binary files

2508

3956

2509

3957

******** OPTKING execution completed ********

2510

3958

2511

3959

2512

3960

******* OPTKING: --disp_load

3961

Reading symmetry information from root area of checkpoint.

3962

3963

Setting chkpt prefix to irrep A1 .

2513

3964

2514

3965

** Geometry for displacement 3 sent to chkpt. **

2515

3966

3967

1 2 3

3968

3969

1 0.0000000 -0.0000000 -0.1203253

3970

2 0.0000000 1.4236658 0.9548252

3971

3 0.0000000 -1.4236658 0.9548252

3972

2516

3973

******** OPTKING execution completed ********

2517

3974

2518

3975

******************************************************************************

2519

tstart called on boromir.chem

2520

Sat Aug 30 12:39:05 2003

3976

tstart called on mac4704.local

3977

Fri Apr 6 12:59:08 2007

3978

3979

3980

-Geometry before Center-of-Mass shift (a.u.):

3981

Center X Y Z

3982

------------ ----------------- ----------------- -----------------

3983

OXYGEN 0.000000000000 -0.000000000000 -0.120325334667

3984

HYDROGEN 0.000000000000 1.423665815201 0.954825189677

3985

HYDROGEN 0.000000000000 -1.423665815201 0.954825189677

3986

3987

3988

-Rotational constants (cm-1) :

3989

A = 29.09283 B = 14.73544 C = 9.78126

3990

It is an asymmetric top.

3991

3992

-Geometry after Center-of-Mass shift and reorientation (a.u.):

3993

Center X Y Z

3994

------------ ----------------- ----------------- -----------------

3995

OXYGEN 0.000000000000 -0.000000000000 -0.120325334667

3996

HYDROGEN 0.000000000000 1.423665815201 0.954825189677

3997

HYDROGEN 0.000000000000 -1.423665815201 0.954825189677

3998

3999

4000

-SYMMETRY INFORMATION:

4001

Computational point group is C2v

4002

Number of irr. rep. = 4

4003

Number of atoms = 3

4004

Number of unique atoms = 2

4005

4006

4007

-BASIS SETS:

4008

4009

-Basis set on unique center 1:

4010

( (S ( 5484.67166000 0.00183107)

4011

( 825.23494600 0.01395017)

4012

( 188.04695800 0.06844508)

4013

( 52.96450000 0.23271434)

4014

( 16.89757040 0.47019290)

4015

( 5.79963534 0.35852085) )

4016

(S ( 15.53961625 -0.11077755)

4017

( 3.59993359 -0.14802626)

4018

( 1.01376175 1.13076701) )

4019

(S ( 0.27000582 1.00000000) )

4020

(P ( 15.53961625 0.07087427)

4021

( 3.59993359 0.33975284)

4022

( 1.01376175 0.72715858) )

4023

(P ( 0.27000582 1.00000000) )

4024

(D ( 0.80000000 1.00000000) )

4025

)

4026

4027

-Basis set on unique center 2:

4028

( (S ( 18.73113696 0.03349460)

4029

( 2.82539437 0.23472695)

4030

( 0.64012169 0.81375733) )

4031

(S ( 0.16127776 1.00000000) )

4032

(P ( 1.10000000 1.00000000) )

4033

)

4034

4035

4036

-BASIS SET INFORMATION:

4037

Total number of shells = 12

4038

Number of primitives = 20

4039

Number of AO = 25

4040

Number of SO = 25

4041

4042

Irrep Number of SO

4043

----- ------------

4044

1 12

4045

2 2

4046

3 4

4047

4 7

4048

4049

4050

-Unique atoms in the canonical coordinate system (a.u.):

4051

Center X Y Z

4052

------------ ----------------- ----------------- -----------------

4053

OXYGEN 0.000000000000 -0.000000000000 -0.120325334667

4054

HYDROGEN 0.000000000000 1.423665815201 0.954825189677

4055

4056

4057

-Geometry in the canonical coordinate system (a.u.):

4058

Center X Y Z

4059

------------ ----------------- ----------------- -----------------

4060

OXYGEN 0.000000000000 -0.000000000000 -0.120325334667

4061

HYDROGEN 0.000000000000 1.423665815201 0.954825189677

4062

HYDROGEN 0.000000000000 -1.423665815201 0.954825189677

4063

4064

4065

-Geometry in the canonical coordinate system (Angstrom):

4066

Center X Y Z

4067

------------ ----------------- ----------------- -----------------

4068

OXYGEN 0.000000000000 -0.000000000000 -0.063673429584

4069

HYDROGEN 0.000000000000 0.753371559584 0.505271767149

4070

HYDROGEN 0.000000000000 -0.753371559584 0.505271767149

4071

4072

4073

-Geometry in the reference coordinate system (a.u.):

4074

Center X Y Z

4075

------------ ----------------- ----------------- -----------------

4076

OXYGEN 0.000000000000 -0.000000000000 -0.120325334667

4077

HYDROGEN 0.000000000000 1.423665815201 0.954825189677

4078

HYDROGEN 0.000000000000 -1.423665815201 0.954825189677

4079

4080

4081

--------------------------------------------------------------------------

4082

4083

Nuclear Repulsion Energy (a.u.) = 9.319651031029

4084

4085

-The Interatomic Distances in angstroms:

4086

4087

1 2 3

4088

4089

1 0.0000000

4090

2 0.9440696 0.0000000

4091

3 0.9440696 1.5067431 0.0000000

4092

4093

Note: To print *all* bond angles, out-of-plane

4094

angles, and torsion angles set print = 3

4095

4096

4097

******************************************************************************

4098

tstop called on mac4704.local

4099

Fri Apr 6 12:59:08 2007

4100

4101

user time = 0.12 seconds = 0.00 minutes

4102

system time = 0.02 seconds = 0.00 minutes

4103

total time = 0 seconds = 0.00 minutes

4104

******************************************************************************

4105

tstart called on mac4704.local

4106

Fri Apr 6 12:59:08 2007

2521

4107

2522

4108

--------------------------------------------

2523

4109

CINTS: An integrals program written in C

2533

4119

LIBINT's real type length = 64 bit

2534

4120

2535

4121

-CALCULATION CONSTANTS:

2536

Label = 6-31G** SCF H2O

4122

Label = 6-31G** SCF H2O

2537

4123

Number of atoms = 3

2538

4124

Number of atomic orbitals = 25

2539

4125

Number of symmetry orbitals = 25

2540

4126

Maximum AM in the basis = 2

2541

4127

2542

4128

-SYMMETRY INFORMATION;

2543

Computational point group = C2v

4129

Computational point group = C2v

2544

4130

Number of irreps = 4

4131

2545

4132

Wrote 13617 two-electron integrals to IWL file 33

2546

4133

2547

4134

******************************************************************************

2548

tstop called on boromir.chem

2549

Sat Aug 30 12:39:05 2003

4135

tstop called on mac4704.local

4136

Fri Apr 6 12:59:08 2007

2550

4137

2551

4138

user time = 0.05 seconds = 0.00 minutes

2552

system time = 0.00 seconds = 0.00 minutes

4139

system time = 0.02 seconds = 0.00 minutes

2553

4140

total time = 0 seconds = 0.00 minutes

2554

4141

******************************************************************************

2555

tstart called on boromir.chem

2556

Sat Aug 30 12:39:05 2003

4142

tstart called on mac4704.local

4143

Fri Apr 6 12:59:08 2007

2557

4144

2558

4145

2559

4146

------------------------------------------

2567

4154

I think the multiplicity is 1.

2568

4155

If this is wrong, please specify the MULTP keyword

2569

4156

2570

label = 6-31G** SCF H2O

4157

label = 6-31G** SCF H2O

2571

4158

wfn = SCF

2572

4159

reference = RHF

2573

4160

multiplicity = 1

2578

4165

maxiter = 40

2579

4166

guess = AUTO

2580

4167

2581

nuclear repulsion energy 9.3214284620850

4168

nuclear repulsion energy 9.3196510310288

2582

4169

2583

4170

using old vector from file30 as initial guess

2584

energy from old vector: -76.02361401

4171

energy from old vector: -76.02359760

2585

4172

2586

4173

level shift = 0.100000

2587

4174

diis scale factor = 1.000000

2590

4177

2591

4178

keeping integrals in 114320 bytes of core

2592

4179

2593

The lowest eigenvalue of the overlap matrix was 2.231407e-02

2594

2595

2596

Reading Occupations from file30

4180

The lowest eigenvalue of the overlap matrix was 2.231707e-02

4181

4182

4183

Reading Occupations from checkpoint file.

2597

4184

2598

4185

Symmetry block: A1 A2 B1 B2

2599

4186

DOCC: 3 0 1 1

2603

4190

wrote 6516 integrals to file92

2604

4191

2605

4192

iter total energy delta E delta P diiser

2606

1 -76.0236124618 8.534504e+01 0.000000e+00 0.000000e+00

2607

2 -76.0236128649 4.031373e-07 1.026044e-05 2.510689e-04

2608

3 -76.0236129047 3.979933e-08 3.282850e-06 1.155770e-04

2609

4 -76.0236129126 7.860478e-09 1.411318e-06 3.742241e-05

2610

5 -76.0236129135 9.185754e-10 6.922000e-07 1.247046e-05

2611

6 -76.0236129135 2.816591e-11 1.338497e-07 2.036908e-06

2612

7 -76.0236129135 1.861622e-12 3.711504e-08 3.846715e-07

4193

1 -76.0236013632 8.534325e+01 0.000000e+00 0.000000e+00

4194

2 -76.0236114680 1.010479e-05 5.139119e-05 1.253730e-03

4195

3 -76.0236124592 9.911679e-07 1.680739e-05 5.782830e-04

4196

4 -76.0236126676 2.084502e-07 7.379373e-06 1.952697e-04

4197

5 -76.0236126839 1.628496e-08 2.813921e-06 5.024687e-05

4198

6 -76.0236126849 9.326584e-10 8.179452e-07 1.152213e-05

4199

7 -76.0236126849 3.252865e-11 1.523461e-07 1.660151e-06

4200

8 -76.0236126849 6.679102e-13 1.353871e-08 2.460118e-07

2613

4201

2614

4202

Correcting phases of orbitals.

2615

4203

2616

4204

Orbital energies (a.u.):

2617

4205

2618

4206

Doubly occupied orbitals

2619

1A1 -20.557327 2A1 -1.345928 1B2 -0.713719

2620

3A1 -0.567858 1B1 -0.497490

4207

1A1 -20.557498 2A1 -1.346006 1B2 -0.713165

4208

3A1 -0.568286 1B1 -0.497565

2621

4209

2622

4210

2623

4211

Unoccupied orbitals

2624

4A1 0.215189 2B2 0.308247 3B2 1.017098

2625

5A1 1.092019 6A1 1.134344 2B1 1.169046

2626

4B2 1.295499 7A1 1.411069 1A2 1.802128

2627

8A1 1.830533 3B1 1.931890 5B2 2.580621

2628

9A1 2.587642 6B2 2.840428 4B1 2.995563

2629

2A2 3.006317 10A1 3.405067 11A1 3.744082

2630

7B2 3.943290 12A1 4.128543

2631

2632

2633

SCF total energy = -76.023612913542

2634

kinetic energy = 75.861146147152

2635

nuc. attr. energy = -199.186586620166

2636

elec. rep. energy = 47.301827559472

2637

potential energy = -151.884759060693

2638

virial theorem = 1.997862943365

4212

4A1 0.215106 2B2 0.308182 3B2 1.016038

4213

5A1 1.092517 6A1 1.134442 2B1 1.168988

4214

4B2 1.295460 7A1 1.411793 1A2 1.802578

4215

8A1 1.828775 3B1 1.931088 5B2 2.582124

4216

9A1 2.587547 6B2 2.839272 4B1 2.996940

4217

2A2 3.004575 10A1 3.404554 11A1 3.743133

4218

7B2 3.943750 12A1 4.127024

4219

4220

4221

SCF total energy = -76.023612684891

4222

kinetic energy = 75.860592300549

4223

nuc. attr. energy = -199.182080417463

4224

elec. rep. energy = 47.297875432024

4225

potential energy = -151.884204985439

4226

virial theorem = 1.997855661174

2639

4227

wavefunction norm = 1.000000000000

2640

4228

******************************************************************************

2641

tstop called on boromir.chem

2642

Sat Aug 30 12:39:05 2003

4229

tstop called on mac4704.local

4230

Fri Apr 6 12:59:08 2007

2643

4231

2644

user time = 0.00 seconds = 0.00 minutes

2645

system time = 0.01 seconds = 0.00 minutes

4232

user time = 0.02 seconds = 0.00 minutes

4233

system time = 0.02 seconds = 0.00 minutes

2646

4234

total time = 0 seconds = 0.00 minutes

2647

4235

2648

4236

******* OPTKING: --energy_save

2649

4237

2650

4238

Cartesian geometry and possibly gradient in a.u. with masses

2651

8.0 15.99491462 0.0000000000 0.0000000000 -0.1199787871

2652

1.0 1.00782503 0.0000000000 1.4254475322 0.9520752090

2653

1.0 1.00782503 0.0000000000 -1.4254475322 0.9520752090

4239

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1203253347

4240

1.0 1.00782503 0.0000000000 1.4236658152 0.9548251897

4241

1.0 1.00782503 0.0000000000 -1.4236658152 0.9548251897

2654

4242

2655

4243

Simple Internal Coordinates and Values

2656

4244

Stretches

2657

(1 1 2) (0.94383631)

2658

(2 1 3) (0.94383631)

4245

(1 1 2) (0.94406957)

4246

(2 1 3) (0.94406957)

2659

4247

Bends

2660

(3 2 1 3) (106.10763726)

4248

(3 2 1 3) (105.87989226)

2661

4249

Saving energy.

4250

Energy written: -76.0236126849

4251

Deleting CC binary files

2662

4252

2663

4253

******** OPTKING execution completed ********

2664

4254

2665

4255

2666

4256

******* OPTKING: --disp_load

4257

Reading symmetry information from root area of checkpoint.

4258

4259

Setting chkpt prefix to irrep A1 .

2667

4260

2668

4261

** Geometry for displacement 4 sent to chkpt. **

2669

4262

4263

1 2 3

4264

4265

1 0.0000000 -0.0000000 -0.1194600

4266

2 0.0000000 1.4281752 0.9479583

4267

3 0.0000000 -1.4281752 0.9479583

4268

2670

4269

******** OPTKING execution completed ********

2671

4270

2672

4271

******************************************************************************

2673

tstart called on boromir.chem

2674

Sat Aug 30 12:39:05 2003

4272

tstart called on mac4704.local

4273

Fri Apr 6 12:59:08 2007

4274

4275

4276

-Geometry before Center-of-Mass shift (a.u.):

4277

Center X Y Z

4278

------------ ----------------- ----------------- -----------------

4279

OXYGEN 0.000000000000 -0.000000000000 -0.119459984915

4280

HYDROGEN 0.000000000000 1.428175205718 0.947958325412

4281

HYDROGEN 0.000000000000 -1.428175205718 0.947958325412

4282

4283

4284

-Rotational constants (cm-1) :

4285

A = 29.51584 B = 14.64253 C = 9.78720

4286

It is an asymmetric top.

4287

4288

-Geometry after Center-of-Mass shift and reorientation (a.u.):

4289

Center X Y Z

4290

------------ ----------------- ----------------- -----------------

4291

OXYGEN 0.000000000000 -0.000000000000 -0.119459984915

4292

HYDROGEN 0.000000000000 1.428175205718 0.947958325412

4293

HYDROGEN 0.000000000000 -1.428175205718 0.947958325412

4294

4295

4296

-SYMMETRY INFORMATION:

4297

Computational point group is C2v

4298

Number of irr. rep. = 4

4299

Number of atoms = 3

4300

Number of unique atoms = 2

4301

4302

4303

-BASIS SETS:

4304

4305

-Basis set on unique center 1:

4306

( (S ( 5484.67166000 0.00183107)

4307

( 825.23494600 0.01395017)

4308

( 188.04695800 0.06844508)

4309

( 52.96450000 0.23271434)

4310

( 16.89757040 0.47019290)

4311

( 5.79963534 0.35852085) )

4312

(S ( 15.53961625 -0.11077755)

4313

( 3.59993359 -0.14802626)

4314

( 1.01376175 1.13076701) )

4315

(S ( 0.27000582 1.00000000) )

4316

(P ( 15.53961625 0.07087427)

4317

( 3.59993359 0.33975284)

4318

( 1.01376175 0.72715858) )

4319

(P ( 0.27000582 1.00000000) )

4320

(D ( 0.80000000 1.00000000) )

4321

)

4322

4323

-Basis set on unique center 2:

4324

( (S ( 18.73113696 0.03349460)

4325

( 2.82539437 0.23472695)

4326

( 0.64012169 0.81375733) )

4327

(S ( 0.16127776 1.00000000) )

4328

(P ( 1.10000000 1.00000000) )

4329

)

4330

4331

4332

-BASIS SET INFORMATION:

4333

Total number of shells = 12

4334

Number of primitives = 20

4335

Number of AO = 25

4336

Number of SO = 25

4337

4338

Irrep Number of SO

4339

----- ------------

4340

1 12

4341

2 2

4342

3 4

4343

4 7

4344

4345

4346

-Unique atoms in the canonical coordinate system (a.u.):

4347

Center X Y Z

4348

------------ ----------------- ----------------- -----------------

4349

OXYGEN 0.000000000000 -0.000000000000 -0.119459984915

4350

HYDROGEN 0.000000000000 1.428175205718 0.947958325412

4351

4352

4353

-Geometry in the canonical coordinate system (a.u.):

4354

Center X Y Z

4355

------------ ----------------- ----------------- -----------------

4356

OXYGEN 0.000000000000 -0.000000000000 -0.119459984915

4357

HYDROGEN 0.000000000000 1.428175205718 0.947958325412

4358

HYDROGEN 0.000000000000 -1.428175205718 0.947958325412

4359

4360

4361

-Geometry in the canonical coordinate system (Angstrom):

4362

Center X Y Z

4363

------------ ----------------- ----------------- -----------------

4364

OXYGEN 0.000000000000 -0.000000000000 -0.063215506183

4365

HYDROGEN 0.000000000000 0.755757826452 0.501637978808

4366

HYDROGEN 0.000000000000 -0.755757826452 0.501637978808

4367

4368

4369

-Geometry in the reference coordinate system (a.u.):

4370

Center X Y Z

4371

------------ ----------------- ----------------- -----------------

4372

OXYGEN 0.000000000000 -0.000000000000 -0.119459984915

4373

HYDROGEN 0.000000000000 1.428175205718 0.947958325412

4374

HYDROGEN 0.000000000000 -1.428175205718 0.947958325412

4375

4376

4377

--------------------------------------------------------------------------

4378

4379

Nuclear Repulsion Energy (a.u.) = 9.323769118077

4380

4381

-The Interatomic Distances in angstroms:

4382

4383

1 2 3

4384

4385

1 0.0000000

4386

2 0.9435197 0.0000000

4387

3 0.9435197 1.5115157 0.0000000

4388

4389

Note: To print *all* bond angles, out-of-plane

4390

angles, and torsion angles set print = 3

4391

4392

4393

******************************************************************************

4394

tstop called on mac4704.local

4395

Fri Apr 6 12:59:08 2007

4396

4397

user time = 0.12 seconds = 0.00 minutes

4398

system time = 0.02 seconds = 0.00 minutes

4399

total time = 0 seconds = 0.00 minutes

4400

******************************************************************************

4401

tstart called on mac4704.local

4402

Fri Apr 6 12:59:08 2007

2675

4403

2676

4404

--------------------------------------------

2677

4405

CINTS: An integrals program written in C

2687

4415

LIBINT's real type length = 64 bit

2688

4416

2689

4417

-CALCULATION CONSTANTS:

2690

Label = 6-31G** SCF H2O

4418

Label = 6-31G** SCF H2O

2691

4419

Number of atoms = 3

2692

4420

Number of atomic orbitals = 25

2693

4421

Number of symmetry orbitals = 25

2694

4422

Maximum AM in the basis = 2

2695

4423

2696

4424

-SYMMETRY INFORMATION;

2697

Computational point group = C2v

4425

Computational point group = C2v

2698

4426

Number of irreps = 4

4427

2699

4428

Wrote 13617 two-electron integrals to IWL file 33

2700

4429

2701

4430

******************************************************************************

2702

tstop called on boromir.chem

2703

Sat Aug 30 12:39:05 2003

4431

tstop called on mac4704.local

4432

Fri Apr 6 12:59:08 2007

2704

4433

2705

user time = 0.04 seconds = 0.00 minutes

2706

system time = 0.00 seconds = 0.00 minutes

4434

user time = 0.05 seconds = 0.00 minutes

4435

system time = 0.02 seconds = 0.00 minutes

2707

4436

total time = 0 seconds = 0.00 minutes

2708

4437

******************************************************************************

2709

tstart called on boromir.chem

2710

Sat Aug 30 12:39:05 2003

4438

tstart called on mac4704.local

4439

Fri Apr 6 12:59:08 2007

2711

4440

2712

4441

2713

4442

------------------------------------------

2721

4450

I think the multiplicity is 1.

2722

4451

If this is wrong, please specify the MULTP keyword

2723

4452

2724

label = 6-31G** SCF H2O

4453

label = 6-31G** SCF H2O

2725

4454

wfn = SCF

2726

4455

reference = RHF

2727

4456

multiplicity = 1

2732

4461

maxiter = 40

2733

4462

guess = AUTO

2734

4463

2735

nuclear repulsion energy 9.3222521036260

4464

nuclear repulsion energy 9.3237691180769

2736

4465

2737

4466

using old vector from file30 as initial guess

2738

energy from old vector: -76.02361291

4467

energy from old vector: -76.02361268

2739

4468

2740

4469

level shift = 0.100000

2741

4470

diis scale factor = 1.000000

2744

4473

2745

4474

keeping integrals in 114320 bytes of core

2746

4475

2747

The lowest eigenvalue of the overlap matrix was 2.231284e-02

2748

2749

2750

Reading Occupations from file30

4476

The lowest eigenvalue of the overlap matrix was 2.231090e-02

4477

4478

4479

Reading Occupations from checkpoint file.

2751

4480

2752

4481

Symmetry block: A1 A2 B1 B2

2753

4482

DOCC: 3 0 1 1

2757

4486

wrote 6516 integrals to file92

2758

4487

2759

4488

iter total energy delta E delta P diiser

2760

1 -76.0236117712 8.534586e+01 0.000000e+00 0.000000e+00

2761

2 -76.0236119213 1.501201e-07 7.188453e-06 1.631637e-04

2762

3 -76.0236119312 9.943335e-09 1.881778e-06 5.056705e-05

2763

4 -76.0236119323 1.010960e-09 4.707956e-07 1.454715e-05

2764

5 -76.0236119325 1.946034e-10 3.200032e-07 5.611108e-06

2765

6 -76.0236119325 5.471179e-12 6.249249e-08 8.214375e-07

4489

1 -76.0236037493 8.534737e+01 0.000000e+00 0.000000e+00

4490

2 -76.0236075014 3.752124e-06 3.594373e-05 8.153321e-04

4491

3 -76.0236077506 2.491321e-07 9.618986e-06 2.518350e-04

4492

4 -76.0236077770 2.642491e-08 2.491537e-06 7.175494e-05

4493

5 -76.0236077805 3.465473e-09 1.281246e-06 2.530578e-05

4494

6 -76.0236077806 1.470681e-10 3.453959e-07 4.504458e-06

4495

7 -76.0236077806 2.415845e-12 3.638501e-08 4.605564e-07

2766

4496

2767

4497

Correcting phases of orbitals.

2768

4498

2769

4499

Orbital energies (a.u.):

2770

4500

2771

4501

Doubly occupied orbitals

2772

1A1 -20.557241 2A1 -1.345885 1B2 -0.713992

2773

3A1 -0.567642 1B1 -0.497452

4502

1A1 -20.557073 2A1 -1.345791 1B2 -0.714533

4503

3A1 -0.567207 1B1 -0.497374

2774

4504

2775

4505

2776

4506

Unoccupied orbitals

2777

4A1 0.215230 2B2 0.308278 3B2 1.017629

2778

5A1 1.091757 6A1 1.134298 2B1 1.169075

2779

4B2 1.295520 7A1 1.410708 1A2 1.801903

2780

8A1 1.831413 3B1 1.932291 5B2 2.579851

2781

9A1 2.587679 6B2 2.841008 4B1 2.994861

2782

2A2 3.007185 10A1 3.405291 11A1 3.744548

2783

7B2 3.943046 12A1 4.129307

2784

2785

2786

SCF total energy = -76.023611932461

2787

kinetic energy = 75.861394675443

2788

nuc. attr. energy = -199.188696187882

2789

elec. rep. energy = 47.303689579978

2790

potential energy = -151.885006607904

2791

virial theorem = 1.997866225336

4507

4A1 0.215307 2B2 0.308336 3B2 1.018693

4508

5A1 1.091203 6A1 1.134212 2B1 1.169135

4509

4B2 1.295562 7A1 1.409988 1A2 1.801449

4510

8A1 1.833171 3B1 1.933095 5B2 2.578277

4511

9A1 2.587734 6B2 2.842169 4B1 2.993430

4512

2A2 3.008915 10A1 3.405674 11A1 3.745466

4513

7B2 3.942530 12A1 4.130845

4514

4515

4516

SCF total energy = -76.023607780619

4517

kinetic energy = 75.861836981153

4518

nuc. attr. energy = -199.192633351173

4519

elec. rep. energy = 47.307188589401

4520

potential energy = -151.885444761773

4521

virial theorem = 1.997872097837

2792

4522

wavefunction norm = 1.000000000000

2793

4523

******************************************************************************

2794

tstop called on boromir.chem

2795

Sat Aug 30 12:39:05 2003

4524

tstop called on mac4704.local

4525

Fri Apr 6 12:59:08 2007

2796

4526

2797

user time = 0.01 seconds = 0.00 minutes

2798

system time = 0.00 seconds = 0.00 minutes

4527

user time = 0.00 seconds = 0.00 minutes

4528

system time = 0.02 seconds = 0.00 minutes

2799

4529

total time = 0 seconds = 0.00 minutes

2800

4530

2801

4531

******* OPTKING: --energy_save

2802

4532

2803

4533

Cartesian geometry and possibly gradient in a.u. with masses

2804

8.0 15.99491462 0.0000000000 0.0000000000 -0.1198057199

2805

1.0 1.00782503 0.0000000000 1.4263494059 0.9507018576

2806

1.0 1.00782503 0.0000000000 -1.4263494059 0.9507018576

4534

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1194599849

4535

1.0 1.00782503 0.0000000000 1.4281752057 0.9479583254

4536

1.0 1.00782503 0.0000000000 -1.4281752057 0.9479583254

2807

4537

2808

4538

Simple Internal Coordinates and Values

2809

4539

Stretches

2810

(1 1 2) (0.94372633)

2811

(2 1 3) (0.94372633)

4540

(1 1 2) (0.94351966)

4541

(2 1 3) (0.94351966)

2812

4542

Bends

2813

(3 2 1 3) (106.22188177)

4543

(3 2 1 3) (106.45111483)

2814

4544

Saving energy.

4545

Energy written: -76.0236077806

4546

Deleting CC binary files

4547

Last displacement done, resetting checkpoint prefix.

2815

4548

2816

4549

******** OPTKING execution completed ********

2817

4550

2819

4552

******* OPTKING: --grad_energy

2820

4553

2821

4554

Cartesian geometry and possibly gradient in a.u. with masses

2822

8.0 15.99491462 0.0000000000 0.0000000000 -0.1198057199

2823

1.0 1.00782503 0.0000000000 1.4263494059 0.9507018576

2824

1.0 1.00782503 0.0000000000 -1.4263494059 0.9507018576

4555

8.0 15.99491462 0.0000000000 0.0000000000 -0.1198929163

4556

1.0 1.00782503 0.0000000000 1.4259257174 0.9513937932

4557

1.0 1.00782503 0.0000000000 -1.4259257174 0.9513937932

2825

4558

2826

4559

Simple Internal Coordinates and Values

2827

4560

Stretches

2828

(1 1 2) (0.94372633)

2829

(2 1 3) (0.94372633)

4561

(1 1 2) (0.94379461)

4562

(2 1 3) (0.94379461)

2830

4563

Bends

2831

(3 2 1 3) (106.22188177)

4564

(3 2 1 3) (106.16550355)

2832

4565

2833

4566

** Calculating file11.dat from energies. **

2834

4567

2838

4571

("A1 " (1 2 3)

2839

4572

(-0.05 -0.05 1.00))

2840

4573

)

2841

Displacement energies, Check for precision!

2842

-76.0236087731

2843

-76.0236140144

2844

-76.0236129135

2845

-76.0236119325

4574

Energies of displaced geometries. Check for precision!

4575

Coordinate 0: -76.0235714031 -76.0235976028

4576

Coordinate 1: -76.0236126849 -76.0236077806

4577

4578

Internal coordinate forces

4579

0.0114224333

4580

-0.0021381366

2846

4581

2847

4582

******** OPTKING execution completed ********

2848

4583

2852

4587

------------------------------------------------------

2853

4588

2854

4589

Cartesian geometry and possibly gradient in a.u. with masses

2855

8.0 15.99491462 0.0000000000 0.0000000000 -0.1198922637

2856

1.0 1.00782503 0.0000000000 1.4258986773 0.9513886147

2857

1.0 1.00782503 0.0000000000 -1.4258986773 0.9513886147

2858

-0.0000000000 -0.0000000000 -0.0005361245

2859

-0.0000000000 0.0010035518 0.0002680622

2860

-0.0000000000 -0.0010035518 0.0002680622

4590

8.0 15.99491462 0.0000000000 0.0000000000 -0.1198929163

4591

1.0 1.00782503 0.0000000000 1.4259257174 0.9513937932

4592

1.0 1.00782503 0.0000000000 -1.4259257174 0.9513937932

4593

-0.0000000000 -0.0000000000 -0.0005359789

4594

-0.0000000000 0.0010033034 0.0002679895

4595

-0.0000000000 -0.0010033034 0.0002679895

4596

Searching for geometrical constraints...none found.

2861

4597

2862

4598

Simple Internal Coordinates and Values

2863

4599

Stretches

2864

(1 1 2) (0.94378132)

2865

(2 1 3) (0.94378132)

4600

(1 1 2) (0.94379461)

4601

(2 1 3) (0.94379461)

2866

4602

Bends

2867

(3 2 1 3) (106.16475951)

4603

(3 2 1 3) (106.16550355)

2868

4604

2869

4605

** Taking normal optimization step. **

2870

4606

2875

4611

(-0.05 -0.05 1.00))

2876

4612

)

2877

4613

2878

Current SCF energy before step -76.0236125119

4614

Current SCF energy before step -76.0236124540

2879

4615

2880

4616

Taking geometry step number 3

2881

4617

2882

BuB^t Determinant: 2.489215e+00

4618

BuB^t Determinant: 2.489145e+00

2883

4619

2884

4620

Force Constants read from PSIF_OPTKING

2885

4621

2888

4624

Scaling displacements by 1.000000

2889

4625

2890

4626

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad

2891

Value Force Displacement New Value

2892

1 -1.4747645693 0.0114252737 0.0013204628 -1.4734441065

2893

2 1.7435153520 -0.0021386307 -0.0031180257 1.7403973263

2894

MAX force: 0.0114252737 RMS force: 0.0082192038

4627

Value Force Displacement New Value

4628

1 -1.47478432 0.01142243 0.00132011 -1.47346421

4629

2 1.74352684 -0.00213814 -0.00311743 1.74040940

4630

MAX force: 0.0114224333 RMS force: 0.0082171653

2895

4631

2896

4632

Back-transformation to cartesian coordinates...

2897

4633

Iter RMS Delta(dx) RMS Delta(dq)

2898

2 0.000782597525 0.000002195243

2899

3 0.000000725658 0.000000000002

4634

2 0.000782438816 0.000002194252

4635

3 0.000000725353 0.000000000002

2900

4636

4 0.000000000001 0.000000000000

2901

4637

Convergence to displaced geometry took 4 iterations.

2902

4638

2903

4639

New Cartesian Geometry in a.u.

2904

8.0 0.0000000000 0.0000000000 -0.1200516573

2905

1.0 0.0000000000 1.4230307805 0.9526534604

2906

1.0 0.0000000000 -1.4230307805 0.9526534604

4640

8.0 0.0000000000 0.0000000000 -0.1200522936

4641

1.0 0.0000000000 1.4230584585 0.9526585095

4642

1.0 0.0000000000 -1.4230584585 0.9526585095

2907

4643

2908

4644

Geometry written to chkpt

2909

4645

2910

4646

******** OPTKING execution completed ********

2911

4647

2912

4648

******************************************************************************

2913

tstart called on boromir.chem

2914

Sat Aug 30 12:39:05 2003

4649

tstart called on mac4704.local

4650

Fri Apr 6 12:59:08 2007

2915

4651

2916

4652

--------------------------------------------

2917

4653

CINTS: An integrals program written in C

2927

4663

LIBINT's real type length = 64 bit

2928

4664

2929

4665

-CALCULATION CONSTANTS:

2930

Label = 6-31G** SCF H2O

4666

Label = 6-31G** SCF H2O

2931

4667

Number of atoms = 3

2932

4668

Number of atomic orbitals = 25

2933

4669

Number of symmetry orbitals = 25

2934

4670

Maximum AM in the basis = 2

2935

4671

2936

4672

-SYMMETRY INFORMATION;

2937

Computational point group = C2v

4673

Computational point group = C2v

2938

4674

Number of irreps = 4

4675

2939

4676

Wrote 13617 two-electron integrals to IWL file 33

2940

4677

2941

4678

******************************************************************************

2942

tstop called on boromir.chem

2943

Sat Aug 30 12:39:05 2003

4679

tstop called on mac4704.local

4680

Fri Apr 6 12:59:09 2007

2944

4681

2945

4682

user time = 0.05 seconds = 0.00 minutes

2946

system time = 0.00 seconds = 0.00 minutes

2947

total time = 0 seconds = 0.00 minutes

4683

system time = 0.02 seconds = 0.00 minutes

4684

total time = 1 seconds = 0.02 minutes

2948

4685

******************************************************************************

2949

tstart called on boromir.chem

2950

Sat Aug 30 12:39:05 2003

4686

tstart called on mac4704.local

4687

Fri Apr 6 12:59:09 2007

2951

4688

2952

4689

2953

4690

------------------------------------------

2961

4698

I think the multiplicity is 1.

2962

4699

If this is wrong, please specify the MULTP keyword

2963

4700

2964

label = 6-31G** SCF H2O

4701

label = 6-31G** SCF H2O

2965

4702

wfn = SCF

2966

4703

reference = RHF

2967

4704

multiplicity = 1

2972

4709

maxiter = 40

2973

4710

guess = AUTO

2974

4711

2975

nuclear repulsion energy 9.3297713873079

4712

nuclear repulsion energy 9.3296359580951

2976

4713

2977

4714

using old vector from file30 as initial guess

2978

energy from old vector: -76.02361193

4715

energy from old vector: -76.02361245

2979

4716

2980

4717

level shift = 0.100000

2981

4718

diis scale factor = 1.000000

2984

4721

2985

4722

keeping integrals in 114320 bytes of core

2986

4723

2987

The lowest eigenvalue of the overlap matrix was 2.228207e-02

2988

2989

2990

Reading Occupations from file30

4724

The lowest eigenvalue of the overlap matrix was 2.228257e-02

4725

4726

4727

Reading Occupations from checkpoint file.

2991

4728

2992

4729

Symmetry block: A1 A2 B1 B2

2993

4730

DOCC: 3 0 1 1

2997

4734

wrote 6516 integrals to file92

2998

4735

2999

4736

iter total energy delta E delta P diiser

3000

1 -76.0236141793 8.535339e+01 0.000000e+00 0.000000e+00

3001

2 -76.0236149793 8.000549e-07 1.454569e-05 3.462420e-04

3002

3 -76.0236150088 2.950148e-08 3.173827e-06 9.625111e-05

3003

4 -76.0236150134 4.590007e-09 8.257773e-07 3.649771e-05

3004

5 -76.0236150135 8.978418e-11 1.373989e-07 4.592316e-06

3005

6 -76.0236150135 3.041123e-12 3.017465e-08 9.356941e-07

4737

1 -76.0236143681 8.535325e+01 0.000000e+00 0.000000e+00

4738

2 -76.0236149833 6.152307e-07 1.220519e-05 2.924709e-04

4739

3 -76.0236150089 2.556456e-08 3.012734e-06 8.708351e-05

4740

4 -76.0236150143 5.394170e-09 9.293884e-07 3.513026e-05

4741

5 -76.0236150144 1.291767e-10 1.818082e-07 5.789375e-06

4742

6 -76.0236150144 1.035971e-11 7.174733e-08 1.256893e-06

3006

4743

3007

4744

Correcting phases of orbitals.

3008

4745

3009

4746

Orbital energies (a.u.):

3010

4747

3011

4748

Doubly occupied orbitals

3012

1A1 -20.557255 2A1 -1.346475 1B2 -0.713935

3013

3A1 -0.568265 1B1 -0.497605

4749

1A1 -20.557257 2A1 -1.346467 1B2 -0.713929

4750

3A1 -0.568261 1B1 -0.497604

3014

4751

3015

4752

3016

4753

Unoccupied orbitals

3017

4A1 0.215341 2B2 0.308446 3B2 1.016968

3018

5A1 1.093006 6A1 1.134578 2B1 1.168987

3019

4B2 1.295526 7A1 1.411643 1A2 1.802521

3020

8A1 1.829606 3B1 1.931518 5B2 2.582611

3021

9A1 2.588875 6B2 2.841782 4B1 2.997490

3022

2A2 3.006488 10A1 3.406631 11A1 3.745812

3023

7B2 3.945235 12A1 4.128562

3024

3025

3026

SCF total energy = -76.023615013526

3027

kinetic energy = 75.864710929571

3028

nuc. attr. energy = -199.204415306437

3029

elec. rep. energy = 47.316089363340

3030

potential energy = -151.888325943097

3031

virial theorem = 1.997909806263

4754

4A1 0.215339 2B2 0.308443 3B2 1.016965

4755

5A1 1.092994 6A1 1.134575 2B1 1.168988

4756

4B2 1.295526 7A1 1.411638 1A2 1.802517

4757

8A1 1.829611 3B1 1.931520 5B2 2.582588

4758

9A1 2.588856 6B2 2.841756 4B1 2.997467

4759

2A2 3.006477 10A1 3.406605 11A1 3.745781

4760

7B2 3.945208 12A1 4.128553

4761

4762

4763

SCF total energy = -76.023615014406

4764

kinetic energy = 75.864655413421

4765

nuc. attr. energy = -199.204123866819

4766

elec. rep. energy = 47.315853438992

4767

potential energy = -151.888270427828

4768

virial theorem = 1.997909076003

3032

4769

wavefunction norm = 1.000000000000

3033

4770

******************************************************************************

3034

tstop called on boromir.chem

3035

Sat Aug 30 12:39:05 2003

4771

tstop called on mac4704.local

4772

Fri Apr 6 12:59:09 2007

3036

4773

3037

user time = 0.01 seconds = 0.00 minutes

3038

system time = 0.00 seconds = 0.00 minutes

4774

user time = 0.00 seconds = 0.00 minutes

4775

system time = 0.02 seconds = 0.00 minutes

3039

4776

total time = 0 seconds = 0.00 minutes

3040

4777

3041

4778

******* OPTKING: --disp_irrep --irrep 1

3042

4779

3043

4780

Cartesian geometry and possibly gradient in a.u. with masses

3044

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200516573

3045

1.0 1.00782503 0.0000000000 1.4230307805 0.9526534604

3046

1.0 1.00782503 0.0000000000 -1.4230307805 0.9526534604

4781

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200522936

4782

1.0 1.00782503 0.0000000000 1.4230584585 0.9526585095

4783

1.0 1.00782503 0.0000000000 -1.4230584585 0.9526585095

3047

4784

3048

4785

Simple Internal Coordinates and Values

3049

4786

Stretches

3050

(1 1 2) (0.94302190)

3051

(2 1 3) (0.94302190)

4787

(1 1 2) (0.94303541)

4788

(2 1 3) (0.94303541)

3052

4789

Bends

3053

(3 2 1 3) (105.98076715)

4790

(3 2 1 3) (105.98154654)

3054

4791

3055

4792

Symmetry Adapted Internal Coordinates = (

3056

4793

("A1 " (1 2 3)

3064

4801

Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

3065

4802

3066

4803

Displacement Matrix

3067

-0.00100 0.00000 0.00000

3068

0.00100 0.00000 0.00000

3069

0.00000 -0.00100 0.00000

3070

0.00000 0.00100 0.00000

4804

-0.00500 0.00000 0.00000

4805

0.00500 0.00000 0.00000

4806

0.00000 -0.00500 0.00000

4807

0.00000 0.00500 0.00000

3071

4808

3072

4809

Back-transformation to cartesian coordinates...

3073

4810

Iter RMS Delta(dx) RMS Delta(dq)

3074

2 0.000321910003 0.000000033545

3075

3 0.000000012016 0.000000000000

3076

Convergence to displaced geometry took 3 iterations.

4811

2 0.001609551311 0.000000836116

4812

3 0.000000300410 0.000000000000

4813

4 0.000000000000 0.000000000000

4814

Convergence to displaced geometry took 4 iterations.

3077

4815

3078

4816

Displaced geometry 1 in a.u.

3079

4817

3080

8.0 0.0000000000 0.0000000000 -0.1201352058

3081

1.0 0.0000000000 1.4241363224 0.9533164478

3082

1.0 0.0000000000 -1.4241363224 0.9533164478

4818

8.0 0.0000000000 0.0000000000 -0.1204699369

4819

1.0 0.0000000000 1.4285867981 0.9559726608

4820

1.0 0.0000000000 -1.4285867981 0.9559726608

3083

4821

3084

4822

Back-transformation to cartesian coordinates...

3085

4823

Iter RMS Delta(dx) RMS Delta(dq)

3086

2 0.000321910003 0.000000033595

3087

3 0.000000012017 0.000000000000

3088

Convergence to displaced geometry took 3 iterations.

4824

2 0.001609551311 0.000000842384

4825

3 0.000000300416 0.000000000000

4826

4 0.000000000000 0.000000000000

4827

Convergence to displaced geometry took 4 iterations.

3089

4828

3090

4829

Displaced geometry 2 in a.u.

3091

4830

3092

8.0 0.0000000000 -0.0000000000 -0.1199680994

3093

1.0 0.0000000000 1.4219252989 0.9519903980

3094

1.0 0.0000000000 -1.4219252989 0.9519903980

4831

8.0 0.0000000000 0.0000000000 -0.1196344143

4832

1.0 0.0000000000 1.4175316242 0.9493424855

4833

1.0 0.0000000000 -1.4175316242 0.9493424855

3095

4834

3096

4835

Back-transformation to cartesian coordinates...

3097

4836

Iter RMS Delta(dx) RMS Delta(dq)

3098

2 0.000205366665 0.000000101392

3099

3 0.000000055766 0.000000000000

3100

Convergence to displaced geometry took 3 iterations.

4837

2 0.001026847275 0.000002535817

4838

3 0.000001394187 0.000000000003

4839

4 0.000000000001 0.000000000000

4840

Convergence to displaced geometry took 4 iterations.

3101

4841

3102

4842

Displaced geometry 3 in a.u.

3103

4843

3104

8.0 0.0000000000 0.0000000000 -0.1201380356

3105

1.0 0.0000000000 1.4225788254 0.9533389033

3106

1.0 0.0000000000 -1.4225788254 0.9533389033

4844

8.0 0.0000000000 -0.0000000000 -0.1204839861

4845

1.0 0.0000000000 1.4207945126 0.9560841463

4846

1.0 0.0000000000 -1.4207945126 0.9560841463

3107

4847

3108

4848

Back-transformation to cartesian coordinates...

3109

4849

Iter RMS Delta(dx) RMS Delta(dq)

3110

2 0.000205366665 0.000000101372

3111

3 0.000000055765 0.000000000000

3112

Convergence to displaced geometry took 3 iterations.

4850

2 0.001026847275 0.000002533349

4851

3 0.000001394116 0.000000000003

4852

4 0.000000000001 0.000000000000

4853

Convergence to displaced geometry took 4 iterations.

3113

4854

3114

4855

Displaced geometry 4 in a.u.

3115

4856

3116

8.0 0.0000000000 0.0000000000 -0.1199652585

3117

1.0 0.0000000000 1.4234823197 0.9519678542

3118

1.0 0.0000000000 -1.4234823197 0.9519678542

4857

8.0 0.0000000000 0.0000000000 -0.1196200867

4858

1.0 0.0000000000 1.4253120051 0.9492287915

4859

1.0 0.0000000000 -1.4253120051 0.9492287915

3119

4860

Produced a total of 4 displacements.

3120

4861

3121

4862

******** OPTKING execution completed ********

3122

4863

3123

4864

3124

4865

******* OPTKING: --disp_load

4866

Reading symmetry information from root area of checkpoint.

4867

4868

Setting chkpt prefix to irrep A1 .

3125

4869

3126

4870

** Geometry for displacement 1 sent to chkpt. **

3127

4871

4872

1 2 3

4873

4874

1 0.0000000 0.0000000 -0.1204699

4875

2 0.0000000 1.4285868 0.9559727

4876

3 0.0000000 -1.4285868 0.9559727

4877

3128

4878

******** OPTKING execution completed ********

3129

4879

3130

4880

******************************************************************************

3131

tstart called on boromir.chem

3132

Sat Aug 30 12:39:05 2003

4881

tstart called on mac4704.local

4882

Fri Apr 6 12:59:09 2007

4883

4884

4885

-Geometry before Center-of-Mass shift (a.u.):

4886

Center X Y Z

4887

------------ ----------------- ----------------- -----------------

4888

OXYGEN 0.000000000000 0.000000000000 -0.120469936887

4889

HYDROGEN 0.000000000000 1.428586798117 0.955972660760

4890

HYDROGEN 0.000000000000 -1.428586798117 0.955972660760

4891

4892

4893

-Rotational constants (cm-1) :

4894

A = 29.02303 B = 14.63409 C = 9.72867

4895

It is an asymmetric top.

4896

4897

-Geometry after Center-of-Mass shift and reorientation (a.u.):

4898

Center X Y Z

4899

------------ ----------------- ----------------- -----------------

4900

OXYGEN 0.000000000000 0.000000000000 -0.120469936887

4901

HYDROGEN 0.000000000000 1.428586798117 0.955972660760

4902

HYDROGEN 0.000000000000 -1.428586798117 0.955972660760

4903

4904

4905

-SYMMETRY INFORMATION:

4906

Computational point group is C2v

4907

Number of irr. rep. = 4

4908

Number of atoms = 3

4909

Number of unique atoms = 2

4910

4911

4912

-BASIS SETS:

4913

4914

-Basis set on unique center 1:

4915

( (S ( 5484.67166000 0.00183107)

4916

( 825.23494600 0.01395017)

4917

( 188.04695800 0.06844508)

4918

( 52.96450000 0.23271434)

4919

( 16.89757040 0.47019290)

4920

( 5.79963534 0.35852085) )

4921

(S ( 15.53961625 -0.11077755)

4922

( 3.59993359 -0.14802626)

4923

( 1.01376175 1.13076701) )

4924

(S ( 0.27000582 1.00000000) )

4925

(P ( 15.53961625 0.07087427)

4926

( 3.59993359 0.33975284)

4927

( 1.01376175 0.72715858) )

4928

(P ( 0.27000582 1.00000000) )

4929

(D ( 0.80000000 1.00000000) )

4930

)

4931

4932

-Basis set on unique center 2:

4933

( (S ( 18.73113696 0.03349460)

4934

( 2.82539437 0.23472695)

4935

( 0.64012169 0.81375733) )

4936

(S ( 0.16127776 1.00000000) )

4937

(P ( 1.10000000 1.00000000) )

4938

)

4939

4940

4941

-BASIS SET INFORMATION:

4942

Total number of shells = 12

4943

Number of primitives = 20

4944

Number of AO = 25

4945

Number of SO = 25

4946

4947

Irrep Number of SO

4948

----- ------------

4949

1 12

4950

2 2

4951

3 4

4952

4 7

4953

4954

4955

-Unique atoms in the canonical coordinate system (a.u.):

4956

Center X Y Z

4957

------------ ----------------- ----------------- -----------------

4958

OXYGEN 0.000000000000 0.000000000000 -0.120469936887

4959

HYDROGEN 0.000000000000 1.428586798117 0.955972660760

4960

4961

4962

-Geometry in the canonical coordinate system (a.u.):

4963

Center X Y Z

4964

------------ ----------------- ----------------- -----------------

4965

OXYGEN 0.000000000000 0.000000000000 -0.120469936887

4966

HYDROGEN 0.000000000000 1.428586798117 0.955972660760

4967

HYDROGEN 0.000000000000 -1.428586798117 0.955972660760

4968

4969

4970

-Geometry in the canonical coordinate system (Angstrom):

4971

Center X Y Z

4972

------------ ----------------- ----------------- -----------------

4973

OXYGEN 0.000000000000 0.000000000000 -0.063749949789

4974

HYDROGEN 0.000000000000 0.755975631785 0.505878982740

4975

HYDROGEN 0.000000000000 -0.755975631785 0.505878982740

4976

4977

4978

-Geometry in the reference coordinate system (a.u.):

4979

Center X Y Z

4980

------------ ----------------- ----------------- -----------------

4981

OXYGEN 0.000000000000 0.000000000000 -0.120469936887

4982

HYDROGEN 0.000000000000 1.428586798117 0.955972660760

4983

HYDROGEN 0.000000000000 -1.428586798117 0.955972660760

4984

4985

4986

--------------------------------------------------------------------------

4987

4988

Nuclear Repulsion Energy (a.u.) = 9.294842721497

4989

4990

-The Interatomic Distances in angstroms:

4991

4992

1 2 3

4993

4994

1 0.0000000

4995

2 0.9465602 0.0000000

4996

3 0.9465602 1.5119513 0.0000000

4997

4998

Note: To print *all* bond angles, out-of-plane

4999

angles, and torsion angles set print = 3

5000

5001

5002

******************************************************************************

5003

tstop called on mac4704.local

5004

Fri Apr 6 12:59:09 2007

5005

5006

user time = 0.12 seconds = 0.00 minutes

5007

system time = 0.02 seconds = 0.00 minutes

5008

total time = 0 seconds = 0.00 minutes

5009

******************************************************************************

5010

tstart called on mac4704.local

5011

Fri Apr 6 12:59:09 2007

3133

5012

3134

5013

--------------------------------------------

3135

5014

CINTS: An integrals program written in C

3145

5024

LIBINT's real type length = 64 bit

3146

5025

3147

5026

-CALCULATION CONSTANTS:

3148

Label = 6-31G** SCF H2O

5027

Label = 6-31G** SCF H2O

3149

5028

Number of atoms = 3

3150

5029

Number of atomic orbitals = 25

3151

5030

Number of symmetry orbitals = 25

3152

5031

Maximum AM in the basis = 2

3153

5032

3154

5033

-SYMMETRY INFORMATION;

3155

Computational point group = C2v

5034

Computational point group = C2v

3156

5035

Number of irreps = 4

5036

3157

5037

Wrote 13617 two-electron integrals to IWL file 33

3158

5038

3159

5039

******************************************************************************

3160

tstop called on boromir.chem

3161

Sat Aug 30 12:39:05 2003

5040

tstop called on mac4704.local

5041

Fri Apr 6 12:59:09 2007

3162

5042

3163

user time = 0.03 seconds = 0.00 minutes

5043

user time = 0.05 seconds = 0.00 minutes

3164

5044

system time = 0.02 seconds = 0.00 minutes

3165

5045

total time = 0 seconds = 0.00 minutes

3166

5046

******************************************************************************

3167

tstart called on boromir.chem

3168

Sat Aug 30 12:39:05 2003

5047

tstart called on mac4704.local

5048

Fri Apr 6 12:59:09 2007

3169

5049

3170

5050

3171

5051

------------------------------------------

3179

5059

I think the multiplicity is 1.

3180

5060

If this is wrong, please specify the MULTP keyword

3181

5061

3182

label = 6-31G** SCF H2O

5062

label = 6-31G** SCF H2O

3183

5063

wfn = SCF

3184

5064

reference = RHF

3185

5065

multiplicity = 1

3190

5070

maxiter = 40

3191

5071

guess = AUTO

3192

5072

3193

nuclear repulsion energy 9.3227917442853

5073

nuclear repulsion energy 9.2948427214972

3194

5074

3195

5075

using old vector from file30 as initial guess

3196

energy from old vector: -76.02361501

5076

energy from old vector: -76.02360778

3197

5077

3198

5078

level shift = 0.100000

3199

5079

diis scale factor = 1.000000

3202

5082

3203

5083

keeping integrals in 114320 bytes of core

3204

5084

3205

The lowest eigenvalue of the overlap matrix was 2.230731e-02

3206

3207

3208

Reading Occupations from file30

5085

The lowest eigenvalue of the overlap matrix was 2.240879e-02

5086

5087

5088

Reading Occupations from checkpoint file.

3209

5089

3210

5090

Symmetry block: A1 A2 B1 B2

3211

5091

DOCC: 3 0 1 1

3215

5095

wrote 6516 integrals to file92

3216

5096

3217

5097

iter total energy delta E delta P diiser

3218

1 -76.0236136491 8.534641e+01 0.000000e+00 0.000000e+00

3219

2 -76.0236139487 2.995619e-07 8.298587e-06 2.026851e-04

3220

3 -76.0236139758 2.717366e-08 2.676977e-06 9.978033e-05

3221

4 -76.0236139810 5.121137e-09 1.108867e-06 3.031238e-05

3222

5 -76.0236139815 5.462795e-10 5.109769e-07 9.916069e-06

3223

6 -76.0236139815 2.373213e-11 1.242641e-07 1.886401e-06

3224

7 -76.0236139815 1.222134e-12 3.003337e-08 3.441528e-07

5098

1 -76.0235778671 8.531842e+01 0.000000e+00 0.000000e+00

5099

2 -76.0235863529 8.485802e-06 4.976547e-05 1.136315e-03

5100

3 -76.0235871787 8.257431e-07 1.574298e-05 4.953929e-04

5101

4 -76.0235873557 1.769786e-07 6.886951e-06 1.799292e-04

5102

5 -76.0235873690 1.332883e-08 2.600235e-06 4.445400e-05

5103

6 -76.0235873697 6.628653e-10 6.828682e-07 9.587841e-06

5104

7 -76.0235873697 2.577849e-11 1.350367e-07 1.318289e-06

5105

8 -76.0235873697 5.115908e-13 1.259954e-08 2.319288e-07

3225

5106

3226

5107

Correcting phases of orbitals.

3227

5108

3228

5109

Orbital energies (a.u.):

3229

5110

3230

5111

Doubly occupied orbitals

3231

1A1 -20.557377 2A1 -1.346095 1B2 -0.713551

3232

3A1 -0.568130 1B1 -0.497549

5112

1A1 -20.557868 2A1 -1.344575 1B2 -0.712016

5113

3A1 -0.567585 1B1 -0.497324

3233

5114

3234

5115

3235

5116

Unoccupied orbitals

3236

4A1 0.215194 2B2 0.308271 3B2 1.016642

3237

5A1 1.092466 6A1 1.134439 2B1 1.169008

3238

4B2 1.295490 7A1 1.411500 1A2 1.802405

3239

8A1 1.829602 3B1 1.931477 5B2 2.581717

3240

9A1 2.587911 6B2 2.840300 4B1 2.996592

3241

2A2 3.005664 10A1 3.405256 11A1 3.744131

3242

7B2 3.943956 12A1 4.127938

3243

3244

3245

SCF total energy = -76.023613981542

3246

kinetic energy = 75.861810394707

3247

nuc. attr. energy = -199.189218130902

3248

elec. rep. energy = 47.303793754654

3249

potential energy = -151.885424376249

3250

virial theorem = 1.997871666731

5117

4A1 0.214599 2B2 0.307564 3B2 1.015339

5118

5A1 1.090251 6A1 1.133938 2B1 1.169089

5119

4B2 1.295356 7A1 1.410921 1A2 1.801947

5120

8A1 1.829597 3B1 1.931321 5B2 2.578140

5121

9A1 2.584034 6B2 2.834341 4B1 2.992983

5122

2A2 3.002356 10A1 3.399723 11A1 3.737406

5123

7B2 3.938888 12A1 4.125493

5124

5125

5126

SCF total energy = -76.023587369679

5127

kinetic energy = 75.850222831577

5128

nuc. attr. energy = -199.128347723863

5129

elec. rep. energy = 47.254537522606

5130

potential energy = -151.873810201256

5131

virial theorem = 1.997719595403

3251

5132

wavefunction norm = 1.000000000000

3252

5133

******************************************************************************

3253

tstop called on boromir.chem

3254

Sat Aug 30 12:39:05 2003

5134

tstop called on mac4704.local

5135

Fri Apr 6 12:59:09 2007

3255

5136

3256

5137

user time = 0.02 seconds = 0.00 minutes

3257

system time = 0.00 seconds = 0.00 minutes

5138

system time = 0.02 seconds = 0.00 minutes

3258

5139

total time = 0 seconds = 0.00 minutes

3259

5140

3260

5141

******* OPTKING: --energy_save

3261

5142

3262

5143

Cartesian geometry and possibly gradient in a.u. with masses

3263

8.0 15.99491462 0.0000000000 0.0000000000 -0.1201352058

3264

1.0 1.00782503 0.0000000000 1.4241363224 0.9533164478

3265

1.0 1.00782503 0.0000000000 -1.4241363224 0.9533164478

5144

8.0 15.99491462 0.0000000000 0.0000000000 -0.1204699369

5145

1.0 1.00782503 0.0000000000 1.4285867981 0.9559726608

5146

1.0 1.00782503 0.0000000000 -1.4285867981 0.9559726608

3266

5147

3267

5148

Simple Internal Coordinates and Values

3268

5149

Stretches

3269

(1 1 2) (0.94372687)

3270

(2 1 3) (0.94372687)

5150

(1 1 2) (0.94656023)

5151

(2 1 3) (0.94656023)

3271

5152

Bends

3272

(3 2 1 3) (105.98522293)

5153

(3 2 1 3) (106.00382544)

3273

5154

Saving energy.

5155

Energy written: -76.0235873697

5156

Deleting CC binary files

3274

5157

3275

5158

******** OPTKING execution completed ********

3276

5159

3277

5160

3278

5161

******* OPTKING: --disp_load

5162

Reading symmetry information from root area of checkpoint.

5163

5164

Setting chkpt prefix to irrep A1 .

3279

5165

3280

5166

** Geometry for displacement 2 sent to chkpt. **

3281

5167

5168

1 2 3

5169

5170

1 0.0000000 0.0000000 -0.1196344

5171

2 0.0000000 1.4175316 0.9493425

5172

3 0.0000000 -1.4175316 0.9493425

5173

3282

5174

******** OPTKING execution completed ********

3283

5175

3284

5176

******************************************************************************

3285

tstart called on boromir.chem

3286

Sat Aug 30 12:39:05 2003

5177

tstart called on mac4704.local

5178

Fri Apr 6 12:59:09 2007

5179

5180

5181

-Geometry before Center-of-Mass shift (a.u.):

5182

Center X Y Z

5183

------------ ----------------- ----------------- -----------------

5184

OXYGEN 0.000000000000 0.000000000000 -0.119634414258

5185

HYDROGEN 0.000000000000 1.417531624237 0.949342485541

5186

HYDROGEN 0.000000000000 -1.417531624237 0.949342485541

5187

5188

5189

-Rotational constants (cm-1) :

5190

A = 29.42984 B = 14.86324 C = 9.87565

5191

It is an asymmetric top.

5192

5193

-Geometry after Center-of-Mass shift and reorientation (a.u.):

5194

Center X Y Z

5195

------------ ----------------- ----------------- -----------------

5196

OXYGEN 0.000000000000 0.000000000000 -0.119634414258

5197

HYDROGEN 0.000000000000 1.417531624237 0.949342485541

5198

HYDROGEN 0.000000000000 -1.417531624237 0.949342485541

5199

5200

5201

-SYMMETRY INFORMATION:

5202

Computational point group is C2v

5203

Number of irr. rep. = 4

5204

Number of atoms = 3

5205

Number of unique atoms = 2

5206

5207

5208

-BASIS SETS:

5209

5210

-Basis set on unique center 1:

5211

( (S ( 5484.67166000 0.00183107)

5212

( 825.23494600 0.01395017)

5213

( 188.04695800 0.06844508)

5214

( 52.96450000 0.23271434)

5215

( 16.89757040 0.47019290)

5216

( 5.79963534 0.35852085) )

5217

(S ( 15.53961625 -0.11077755)

5218

( 3.59993359 -0.14802626)

5219

( 1.01376175 1.13076701) )

5220

(S ( 0.27000582 1.00000000) )

5221

(P ( 15.53961625 0.07087427)

5222

( 3.59993359 0.33975284)

5223

( 1.01376175 0.72715858) )

5224

(P ( 0.27000582 1.00000000) )

5225

(D ( 0.80000000 1.00000000) )

5226

)

5227

5228

-Basis set on unique center 2:

5229

( (S ( 18.73113696 0.03349460)

5230

( 2.82539437 0.23472695)

5231

( 0.64012169 0.81375733) )

5232

(S ( 0.16127776 1.00000000) )

5233

(P ( 1.10000000 1.00000000) )

5234

)

5235

5236

5237

-BASIS SET INFORMATION:

5238

Total number of shells = 12

5239

Number of primitives = 20

5240

Number of AO = 25

5241

Number of SO = 25

5242

5243

Irrep Number of SO

5244

----- ------------

5245

1 12

5246

2 2

5247

3 4

5248

4 7

5249

5250

5251

-Unique atoms in the canonical coordinate system (a.u.):

5252

Center X Y Z

5253

------------ ----------------- ----------------- -----------------

5254

OXYGEN 0.000000000000 0.000000000000 -0.119634414258

5255

HYDROGEN 0.000000000000 1.417531624237 0.949342485541

5256

5257

5258

-Geometry in the canonical coordinate system (a.u.):

5259

Center X Y Z

5260

------------ ----------------- ----------------- -----------------

5261

OXYGEN 0.000000000000 0.000000000000 -0.119634414258

5262

HYDROGEN 0.000000000000 1.417531624237 0.949342485541

5263

HYDROGEN 0.000000000000 -1.417531624237 0.949342485541

5264

5265

5266

-Geometry in the canonical coordinate system (Angstrom):

5267

Center X Y Z

5268

------------ ----------------- ----------------- -----------------

5269

OXYGEN 0.000000000000 0.000000000000 -0.063307810223

5270

HYDROGEN 0.000000000000 0.750125485284 0.502370444857

5271

HYDROGEN 0.000000000000 -0.750125485284 0.502370444857

5272

5273

5274

-Geometry in the reference coordinate system (a.u.):

5275

Center X Y Z

5276

------------ ----------------- ----------------- -----------------

5277

OXYGEN 0.000000000000 0.000000000000 -0.119634414258

5278

HYDROGEN 0.000000000000 1.417531624237 0.949342485541

5279

HYDROGEN 0.000000000000 -1.417531624237 0.949342485541

5280

5281

5282

--------------------------------------------------------------------------

5283

5284

Nuclear Repulsion Energy (a.u.) = 9.364690295532

5285

5286

-The Interatomic Distances in angstroms:

5287

5288

1 2 3

5289

5290

1 0.0000000

5291

2 0.9395106 0.0000000

5292

3 0.9395106 1.5002510 0.0000000

5293

5294

Note: To print *all* bond angles, out-of-plane

5295

angles, and torsion angles set print = 3

5296

5297

5298

******************************************************************************

5299

tstop called on mac4704.local

5300

Fri Apr 6 12:59:09 2007

5301

5302

user time = 0.12 seconds = 0.00 minutes

5303

system time = 0.02 seconds = 0.00 minutes

5304

total time = 0 seconds = 0.00 minutes

5305

******************************************************************************

5306

tstart called on mac4704.local

5307

Fri Apr 6 12:59:09 2007

3287

5308

3288

5309

--------------------------------------------

3289

5310

CINTS: An integrals program written in C

3299

5320

LIBINT's real type length = 64 bit

3300

5321

3301

5322

-CALCULATION CONSTANTS:

3302

Label = 6-31G** SCF H2O

5323

Label = 6-31G** SCF H2O

3303

5324

Number of atoms = 3

3304

5325

Number of atomic orbitals = 25

3305

5326

Number of symmetry orbitals = 25

3306

5327

Maximum AM in the basis = 2

3307

5328

3308

5329

-SYMMETRY INFORMATION;

3309

Computational point group = C2v

5330

Computational point group = C2v

3310

5331

Number of irreps = 4

5332

3311

5333

Wrote 13617 two-electron integrals to IWL file 33

3312

5334

3313

5335

******************************************************************************

3314

tstop called on boromir.chem

3315

Sat Aug 30 12:39:05 2003

5336

tstop called on mac4704.local

5337

Fri Apr 6 12:59:09 2007

3316

5338

3317

5339

user time = 0.05 seconds = 0.00 minutes

3318

system time = 0.00 seconds = 0.00 minutes

5340

system time = 0.02 seconds = 0.00 minutes

3319

5341

total time = 0 seconds = 0.00 minutes

3320

5342

******************************************************************************

3321

tstart called on boromir.chem

3322

Sat Aug 30 12:39:05 2003

5343

tstart called on mac4704.local

5344

Fri Apr 6 12:59:09 2007

3323

5345

3324

5346

3325

5347

------------------------------------------

3333

5355

I think the multiplicity is 1.

3334

5356

If this is wrong, please specify the MULTP keyword

3335

5357

3336

label = 6-31G** SCF H2O

5358

label = 6-31G** SCF H2O

3337

5359

wfn = SCF

3338

5360

reference = RHF

3339

5361

multiplicity = 1

3344

5366

maxiter = 40

3345

5367

guess = AUTO

3346

5368

3347

nuclear repulsion energy 9.3367614746748

5369

nuclear repulsion energy 9.3646902955319

3348

5370

3349

5371

using old vector from file30 as initial guess

3350

energy from old vector: -76.02361398

5372

energy from old vector: -76.02358737

3351

5373

3352

5374

level shift = 0.100000

3353

5375

diis scale factor = 1.000000

3356

5378

3357

5379

keeping integrals in 114320 bytes of core

3358

5380

3359

The lowest eigenvalue of the overlap matrix was 2.225684e-02

3360

3361

3362

Reading Occupations from file30

5381

The lowest eigenvalue of the overlap matrix was 2.215645e-02

5382

5383

5384

Reading Occupations from checkpoint file.

3363

5385

3364

5386

Symmetry block: A1 A2 B1 B2

3365

5387

DOCC: 3 0 1 1

3369

5391

wrote 6516 integrals to file92

3370

5392

3371

5393

iter total energy delta E delta P diiser

3372

1 -76.0236124663 8.536037e+01 0.000000e+00 0.000000e+00

3373

2 -76.0236136654 1.199073e-06 1.660573e-05 4.060707e-04

3374

3 -76.0236137742 1.087872e-07 5.358113e-06 1.997073e-04

3375

4 -76.0236137947 2.047696e-08 2.217126e-06 6.062711e-05

3376

5 -76.0236137968 2.183867e-09 1.023012e-06 1.979490e-05

3377

6 -76.0236137969 9.467271e-11 2.485830e-07 3.769937e-06

3378

7 -76.0236137969 4.860112e-12 5.991992e-08 6.894940e-07

5394

1 -76.0235532049 8.538824e+01 0.000000e+00 0.000000e+00

5395

2 -76.0235831595 2.995463e-05 8.301697e-05 2.037763e-03

5396

3 -76.0235858523 2.692799e-06 2.770141e-05 9.994903e-04

5397

4 -76.0235864010 5.486264e-07 1.134607e-05 3.236048e-04

5398

5 -76.0235864448 4.382272e-08 4.484330e-06 8.492746e-05

5399

6 -76.0235864477 2.904500e-09 1.460689e-06 2.054579e-05

5400

7 -76.0235864478 8.763834e-11 2.505276e-07 3.160009e-06

5401

8 -76.0235864478 1.534772e-12 2.232445e-08 3.980946e-07

3379

5402

3380

5403

Correcting phases of orbitals.

3381

5404

3382

5405

Orbital energies (a.u.):

3383

5406

3384

5407

Doubly occupied orbitals

3385

1A1 -20.557132 2A1 -1.346855 1B2 -0.714318

3386

3A1 -0.568400 1B1 -0.497661

5408

1A1 -20.556644 2A1 -1.348376 1B2 -0.715850

5409

3A1 -0.568938 1B1 -0.497887

3387

5410

3388

5411

3389

5412

Unoccupied orbitals

3390

4A1 0.215488 2B2 0.308621 3B2 1.017295

3391

5A1 1.093541 6A1 1.134722 2B1 1.168966

3392

4B2 1.295564 7A1 1.411787 1A2 1.802638

3393

8A1 1.829610 3B1 1.931560 5B2 2.583506

3394

9A1 2.589839 6B2 2.843264 4B1 2.998387

3395

2A2 3.007313 10A1 3.408005 11A1 3.747497

3396

7B2 3.946522 12A1 4.129191

3397

3398

3399

SCF total energy = -76.023613796941

3400

kinetic energy = 75.867618214596

3401

nuc. attr. energy = -199.219633155871

3402

elec. rep. energy = 47.328401144334

3403

potential energy = -151.891232011537

3404

virial theorem = 1.997948064101

5413

4A1 0.216071 2B2 0.309314 3B2 1.018605

5414

5A1 1.095620 6A1 1.135360 2B1 1.168879

5415

4B2 1.295728 7A1 1.412357 1A2 1.803109

5416

8A1 1.829641 3B1 1.931734 5B2 2.587088

5417

9A1 2.593675 6B2 2.849159 4B1 3.001959

5418

2A2 3.010600 10A1 3.413468 11A1 3.754234

5419

7B2 3.951718 12A1 4.131759

5420

5421

5422

SCF total energy = -76.023586447791

5423

kinetic energy = 75.879263803294

5424

nuc. attr. energy = -199.280425199175

5425

elec. rep. energy = 47.377574948090

5426

potential energy = -151.902850251085

5427

virial theorem = 1.998101606998

3405

5428

wavefunction norm = 1.000000000000

3406

5429

******************************************************************************

3407

tstop called on boromir.chem

3408

Sat Aug 30 12:39:05 2003

5430

tstop called on mac4704.local

5431

Fri Apr 6 12:59:09 2007

3409

5432

3410

user time = 0.01 seconds = 0.00 minutes

3411

system time = 0.00 seconds = 0.00 minutes

5433

user time = 0.02 seconds = 0.00 minutes

5434

system time = 0.02 seconds = 0.00 minutes

3412

5435

total time = 0 seconds = 0.00 minutes

3413

5436

3414

5437

******* OPTKING: --energy_save

3415

5438

3416

5439

Cartesian geometry and possibly gradient in a.u. with masses

3417

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1199680994

3418

1.0 1.00782503 0.0000000000 1.4219252989 0.9519903980

3419

1.0 1.00782503 0.0000000000 -1.4219252989 0.9519903980

5440

8.0 15.99491462 0.0000000000 0.0000000000 -0.1196344143

5441

1.0 1.00782503 0.0000000000 1.4175316242 0.9493424855

5442

1.0 1.00782503 0.0000000000 -1.4175316242 0.9493424855

3420

5443

3421

5444

Simple Internal Coordinates and Values

3422

5445

Stretches

3423

(1 1 2) (0.94231694)

3424

(2 1 3) (0.94231694)

5446

(1 1 2) (0.93951058)

5447

(2 1 3) (0.93951058)

3425

5448

Bends

3426

(3 2 1 3) (105.97631137)

5449

(3 2 1 3) (105.95926764)

3427

5450

Saving energy.

5451

Energy written: -76.0235864478

5452

Deleting CC binary files

3428

5453

3429

5454

******** OPTKING execution completed ********

3430

5455

3431

5456

3432

5457

******* OPTKING: --disp_load

5458

Reading symmetry information from root area of checkpoint.

5459

5460

Setting chkpt prefix to irrep A1 .

3433

5461

3434

5462

** Geometry for displacement 3 sent to chkpt. **

3435

5463

5464

1 2 3

5465

5466

1 0.0000000 -0.0000000 -0.1204840

5467

2 0.0000000 1.4207945 0.9560841

5468

3 0.0000000 -1.4207945 0.9560841

5469

3436

5470

******** OPTKING execution completed ********

3437

5471

3438

5472

******************************************************************************

3439

tstart called on boromir.chem

3440

Sat Aug 30 12:39:05 2003

5473

tstart called on mac4704.local

5474

Fri Apr 6 12:59:10 2007

5475

5476

5477

-Geometry before Center-of-Mass shift (a.u.):

5478

Center X Y Z

5479

------------ ----------------- ----------------- -----------------

5480

OXYGEN 0.000000000000 -0.000000000000 -0.120483986087

5481

HYDROGEN 0.000000000000 1.420794512597 0.956084146257

5482

HYDROGEN 0.000000000000 -1.420794512597 0.956084146257

5483

5484

5485

-Rotational constants (cm-1) :

5486

A = 29.01626 B = 14.79505 C = 9.79877

5487

It is an asymmetric top.

5488

5489

-Geometry after Center-of-Mass shift and reorientation (a.u.):

5490

Center X Y Z

5491

------------ ----------------- ----------------- -----------------

5492

OXYGEN 0.000000000000 -0.000000000000 -0.120483986087

5493

HYDROGEN 0.000000000000 1.420794512597 0.956084146257

5494

HYDROGEN 0.000000000000 -1.420794512597 0.956084146257

5495

5496

5497

-SYMMETRY INFORMATION:

5498

Computational point group is C2v

5499

Number of irr. rep. = 4

5500

Number of atoms = 3

5501

Number of unique atoms = 2

5502

5503

5504

-BASIS SETS:

5505

5506

-Basis set on unique center 1:

5507

( (S ( 5484.67166000 0.00183107)

5508

( 825.23494600 0.01395017)

5509

( 188.04695800 0.06844508)

5510

( 52.96450000 0.23271434)

5511

( 16.89757040 0.47019290)

5512

( 5.79963534 0.35852085) )

5513

(S ( 15.53961625 -0.11077755)

5514

( 3.59993359 -0.14802626)

5515

( 1.01376175 1.13076701) )

5516

(S ( 0.27000582 1.00000000) )

5517

(P ( 15.53961625 0.07087427)

5518

( 3.59993359 0.33975284)

5519

( 1.01376175 0.72715858) )

5520

(P ( 0.27000582 1.00000000) )

5521

(D ( 0.80000000 1.00000000) )

5522

)

5523

5524

-Basis set on unique center 2:

5525

( (S ( 18.73113696 0.03349460)

5526

( 2.82539437 0.23472695)

5527

( 0.64012169 0.81375733) )

5528

(S ( 0.16127776 1.00000000) )

5529

(P ( 1.10000000 1.00000000) )

5530

)

5531

5532

5533

-BASIS SET INFORMATION:

5534

Total number of shells = 12

5535

Number of primitives = 20

5536

Number of AO = 25

5537

Number of SO = 25

5538

5539

Irrep Number of SO

5540

----- ------------

5541

1 12

5542

2 2

5543

3 4

5544

4 7

5545

5546

5547

-Unique atoms in the canonical coordinate system (a.u.):

5548

Center X Y Z

5549

------------ ----------------- ----------------- -----------------

5550

OXYGEN 0.000000000000 -0.000000000000 -0.120483986087

5551

HYDROGEN 0.000000000000 1.420794512597 0.956084146257

5552

5553

5554

-Geometry in the canonical coordinate system (a.u.):

5555

Center X Y Z

5556

------------ ----------------- ----------------- -----------------

5557

OXYGEN 0.000000000000 -0.000000000000 -0.120483986087

5558

HYDROGEN 0.000000000000 1.420794512597 0.956084146257

5559

HYDROGEN 0.000000000000 -1.420794512597 0.956084146257

5560

5561

5562

-Geometry in the canonical coordinate system (Angstrom):

5563

Center X Y Z

5564

------------ ----------------- ----------------- -----------------

5565

OXYGEN 0.000000000000 -0.000000000000 -0.063757384306

5566

HYDROGEN 0.000000000000 0.751852131571 0.505937978329

5567

HYDROGEN 0.000000000000 -0.751852131571 0.505937978329

5568

5569

5570

-Geometry in the reference coordinate system (a.u.):

5571

Center X Y Z

5572

------------ ----------------- ----------------- -----------------

5573

OXYGEN 0.000000000000 -0.000000000000 -0.120483986087

5574

HYDROGEN 0.000000000000 1.420794512597 0.956084146257

5575

HYDROGEN 0.000000000000 -1.420794512597 0.956084146257

5576

5577

5578

--------------------------------------------------------------------------

5579

5580

Nuclear Repulsion Energy (a.u.) = 9.327578873814

5581

5582

-The Interatomic Distances in angstroms:

5583

5584

1 2 3

5585

5586

1 0.0000000

5587

2 0.9433104 0.0000000

5588

3 0.9433104 1.5037043 0.0000000

5589

5590

Note: To print *all* bond angles, out-of-plane

5591

angles, and torsion angles set print = 3

5592

5593

5594

******************************************************************************

5595

tstop called on mac4704.local

5596

Fri Apr 6 12:59:10 2007

5597

5598

user time = 0.12 seconds = 0.00 minutes

5599

system time = 0.02 seconds = 0.00 minutes

5600

total time = 0 seconds = 0.00 minutes

5601

******************************************************************************

5602

tstart called on mac4704.local

5603

Fri Apr 6 12:59:10 2007

3441

5604

3442

5605

--------------------------------------------

3443

5606

CINTS: An integrals program written in C

3453

5616

LIBINT's real type length = 64 bit

3454

5617

3455

5618

-CALCULATION CONSTANTS:

3456

Label = 6-31G** SCF H2O

5619

Label = 6-31G** SCF H2O

3457

5620

Number of atoms = 3

3458

5621

Number of atomic orbitals = 25

3459

5622

Number of symmetry orbitals = 25

3460

5623

Maximum AM in the basis = 2

3461

5624

3462

5625

-SYMMETRY INFORMATION;

3463

Computational point group = C2v

5626

Computational point group = C2v

3464

5627

Number of irreps = 4

5628

3465

5629

Wrote 13617 two-electron integrals to IWL file 33

3466

5630

3467

5631

******************************************************************************

3468

tstop called on boromir.chem

3469

Sat Aug 30 12:39:05 2003

5632

tstop called on mac4704.local

5633

Fri Apr 6 12:59:10 2007

3470

5634

3471

user time = 0.04 seconds = 0.00 minutes

3472

system time = 0.00 seconds = 0.00 minutes

5635

user time = 0.05 seconds = 0.00 minutes

5636

system time = 0.02 seconds = 0.00 minutes

3473

5637

total time = 0 seconds = 0.00 minutes

3474

5638

******************************************************************************

3475

tstart called on boromir.chem

3476

Sat Aug 30 12:39:05 2003

5639

tstart called on mac4704.local

5640

Fri Apr 6 12:59:10 2007

3477

5641

3478

5642

3479

5643

------------------------------------------

3487

5651

I think the multiplicity is 1.

3488

5652

If this is wrong, please specify the MULTP keyword

3489

5653

3490

label = 6-31G** SCF H2O

5654

label = 6-31G** SCF H2O

3491

5655

wfn = SCF

3492

5656

reference = RHF

3493

5657

multiplicity = 1

3498

5662

maxiter = 40

3499

5663

guess = AUTO

3500

5664

3501

nuclear repulsion energy 9.3293594891039

5665

nuclear repulsion energy 9.3275788738139

3502

5666

3503

5667

using old vector from file30 as initial guess

3504

energy from old vector: -76.02361380

5668

energy from old vector: -76.02358645

3505

5669

3506

5670

level shift = 0.100000

3507

5671

diis scale factor = 1.000000

3510

5674

3511

5675

keeping integrals in 114320 bytes of core

3512

5676

3513

The lowest eigenvalue of the overlap matrix was 2.228270e-02

3514

3515

3516

Reading Occupations from file30

5677

The lowest eigenvalue of the overlap matrix was 2.228577e-02

5678

5679

5680

Reading Occupations from checkpoint file.

3517

5681

3518

5682

Symmetry block: A1 A2 B1 B2

3519

5683

DOCC: 3 0 1 1

3523

5687

wrote 6516 integrals to file92

3524

5688

3525

5689

iter total energy delta E delta P diiser

3526

1 -76.0236145126 8.535297e+01 0.000000e+00 0.000000e+00

3527

2 -76.0236149162 4.036543e-07 1.027169e-05 2.509798e-04

3528

3 -76.0236149560 3.981916e-08 3.286769e-06 1.156459e-04

3529

4 -76.0236149639 7.859526e-09 1.409514e-06 3.747577e-05

3530

5 -76.0236149648 9.154775e-10 6.903206e-07 1.245185e-05

3531

6 -76.0236149648 2.813749e-11 1.336905e-07 2.036895e-06

3532

7 -76.0236149648 1.833200e-12 3.699848e-08 3.834972e-07

5690

1 -76.0236016524 8.535118e+01 0.000000e+00 0.000000e+00

5691

2 -76.0236117702 1.011774e-05 5.144769e-05 1.253249e-03

5692

3 -76.0236127620 9.918288e-07 1.681378e-05 5.786273e-04

5693

4 -76.0236129702 2.082555e-07 7.372914e-06 1.952770e-04

5694

5 -76.0236129865 1.622396e-08 2.805065e-06 5.019014e-05

5695

6 -76.0236129874 9.310099e-10 8.167292e-07 1.152090e-05

5696

7 -76.0236129874 3.237233e-11 1.518973e-07 1.680858e-06

5697

8 -76.0236129874 7.105427e-13 1.345891e-08 2.448274e-07

3533

5698

3534

5699

Correcting phases of orbitals.

3535

5700

3536

5701

Orbital energies (a.u.):

3537

5702

3538

5703

Doubly occupied orbitals

3539

1A1 -20.557297 2A1 -1.346496 1B2 -0.713797

3540

3A1 -0.568373 1B1 -0.497624

5704

1A1 -20.557469 2A1 -1.346575 1B2 -0.713241

5705

3A1 -0.568801 1B1 -0.497698

3541

5706

3542

5707

3543

5708

Unoccupied orbitals

3544

4A1 0.215321 2B2 0.308431 3B2 1.016704

3545

5A1 1.093130 6A1 1.134607 2B1 1.168973

3546

4B2 1.295517 7A1 1.411826 1A2 1.802634

3547

8A1 1.829164 3B1 1.931317 5B2 2.582991

3548

9A1 2.588856 6B2 2.841502 4B1 2.997839

3549

2A2 3.006055 10A1 3.406506 11A1 3.745583

3550

7B2 3.945356 12A1 4.128182

3551

3552

3553

SCF total energy = -76.023614964848

3554

kinetic energy = 75.864585891807

3555

nuc. attr. energy = -199.203359678257

3556

elec. rep. energy = 47.315158821601

3557

potential energy = -151.888200856655

3558

virial theorem = 1.997908162179

5709

4A1 0.215236 2B2 0.308366 3B2 1.015648

5710

5A1 1.093600 6A1 1.134727 2B1 1.168915

5711

4B2 1.295480 7A1 1.412556 1A2 1.803086

5712

8A1 1.827400 3B1 1.930515 5B2 2.584480

5713

9A1 2.588760 6B2 2.840379 4B1 2.999210

5714

2A2 3.004316 10A1 3.405948 11A1 3.744646

5715

7B2 3.945810 12A1 4.126672

5716

5717

5718

SCF total energy = -76.023612987430

5719

kinetic energy = 75.864028318879

5720

nuc. attr. energy = -199.198845184918

5721

elec. rep. energy = 47.311203878609

5722

potential energy = -151.887641306308

5723

virial theorem = 1.997900853928

3559

5724

wavefunction norm = 1.000000000000

3560

5725

******************************************************************************

3561

tstop called on boromir.chem

3562

Sat Aug 30 12:39:05 2003

5726

tstop called on mac4704.local

5727

Fri Apr 6 12:59:10 2007

3563

5728

3564

user time = 0.01 seconds = 0.00 minutes

3565

system time = 0.00 seconds = 0.00 minutes

5729

user time = 0.02 seconds = 0.00 minutes

5730

system time = 0.02 seconds = 0.00 minutes

3566

5731

total time = 0 seconds = 0.00 minutes

3567

5732

3568

5733

******* OPTKING: --energy_save

3569

5734

3570

5735

Cartesian geometry and possibly gradient in a.u. with masses

3571

8.0 15.99491462 0.0000000000 0.0000000000 -0.1201380356

3572

1.0 1.00782503 0.0000000000 1.4225788254 0.9533389033

3573

1.0 1.00782503 0.0000000000 -1.4225788254 0.9533389033

5736

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1204839861

5737

1.0 1.00782503 0.0000000000 1.4207945126 0.9560841463

5738

1.0 1.00782503 0.0000000000 -1.4207945126 0.9560841463

3574

5739

3575

5740

Simple Internal Coordinates and Values

3576

5741

Stretches

3577

(1 1 2) (0.94307689)

3578

(2 1 3) (0.94307689)

5742

(1 1 2) (0.94331036)

5743

(2 1 3) (0.94331036)

3579

5744

Bends

3580

(3 2 1 3) (105.92364490)

5745

(3 2 1 3) (105.69593525)

3581

5746

Saving energy.

5747

Energy written: -76.0236129874

5748

Deleting CC binary files

3582

5749

3583

5750

******** OPTKING execution completed ********

3584

5751

3585

5752

3586

5753

******* OPTKING: --disp_load

5754

Reading symmetry information from root area of checkpoint.

5755

5756

Setting chkpt prefix to irrep A1 .

3587

5757

3588

5758

** Geometry for displacement 4 sent to chkpt. **

3589

5759

5760

1 2 3

5761

5762

1 0.0000000 0.0000000 -0.1196201

5763

2 0.0000000 1.4253120 0.9492288

5764

3 0.0000000 -1.4253120 0.9492288

5765

3590

5766

******** OPTKING execution completed ********

3591

5767

3592

5768

******************************************************************************

3593

tstart called on boromir.chem

3594

Sat Aug 30 12:39:05 2003

5769

tstart called on mac4704.local

5770

Fri Apr 6 12:59:10 2007

5771

5772

5773

-Geometry before Center-of-Mass shift (a.u.):

5774

Center X Y Z

5775

------------ ----------------- ----------------- -----------------

5776

OXYGEN 0.000000000000 0.000000000000 -0.119620086744

5777

HYDROGEN 0.000000000000 1.425312005102 0.949228791518

5778

HYDROGEN 0.000000000000 -1.425312005102 0.949228791518

5779

5780

5781

-Rotational constants (cm-1) :

5782

A = 29.43689 B = 14.70142 C = 9.80473

5783

It is an asymmetric top.

5784

5785

-Geometry after Center-of-Mass shift and reorientation (a.u.):

5786

Center X Y Z

5787

------------ ----------------- ----------------- -----------------

5788

OXYGEN 0.000000000000 -0.000000000000 -0.119620086744

5789

HYDROGEN 0.000000000000 1.425312005102 0.949228791518

5790

HYDROGEN 0.000000000000 -1.425312005102 0.949228791518

5791

5792

5793

-SYMMETRY INFORMATION:

5794

Computational point group is C2v

5795

Number of irr. rep. = 4

5796

Number of atoms = 3

5797

Number of unique atoms = 2

5798

5799

5800

-BASIS SETS:

5801

5802

-Basis set on unique center 1:

5803

( (S ( 5484.67166000 0.00183107)

5804

( 825.23494600 0.01395017)

5805

( 188.04695800 0.06844508)

5806

( 52.96450000 0.23271434)

5807

( 16.89757040 0.47019290)

5808

( 5.79963534 0.35852085) )

5809

(S ( 15.53961625 -0.11077755)

5810

( 3.59993359 -0.14802626)

5811

( 1.01376175 1.13076701) )

5812

(S ( 0.27000582 1.00000000) )

5813

(P ( 15.53961625 0.07087427)

5814

( 3.59993359 0.33975284)

5815

( 1.01376175 0.72715858) )

5816

(P ( 0.27000582 1.00000000) )

5817

(D ( 0.80000000 1.00000000) )

5818

)

5819

5820

-Basis set on unique center 2:

5821

( (S ( 18.73113696 0.03349460)

5822

( 2.82539437 0.23472695)

5823

( 0.64012169 0.81375733) )

5824

(S ( 0.16127776 1.00000000) )

5825

(P ( 1.10000000 1.00000000) )

5826

)

5827

5828

5829

-BASIS SET INFORMATION:

5830

Total number of shells = 12

5831

Number of primitives = 20

5832

Number of AO = 25

5833

Number of SO = 25

5834

5835

Irrep Number of SO

5836

----- ------------

5837

1 12

5838

2 2

5839

3 4

5840

4 7

5841

5842

5843

-Unique atoms in the canonical coordinate system (a.u.):

5844

Center X Y Z

5845

------------ ----------------- ----------------- -----------------

5846

OXYGEN 0.000000000000 -0.000000000000 -0.119620086744

5847

HYDROGEN 0.000000000000 1.425312005102 0.949228791518

5848

5849

5850

-Geometry in the canonical coordinate system (a.u.):

5851

Center X Y Z

5852

------------ ----------------- ----------------- -----------------

5853

OXYGEN 0.000000000000 -0.000000000000 -0.119620086744

5854

HYDROGEN 0.000000000000 1.425312005102 0.949228791518

5855

HYDROGEN 0.000000000000 -1.425312005102 0.949228791518

5856

5857

5858

-Geometry in the canonical coordinate system (Angstrom):

5859

Center X Y Z

5860

------------ ----------------- ----------------- -----------------

5861

OXYGEN 0.000000000000 -0.000000000000 -0.063300228429

5862

HYDROGEN 0.000000000000 0.754242685827 0.502310280567

5863

HYDROGEN 0.000000000000 -0.754242685827 0.502310280567

5864

5865

5866

-Geometry in the reference coordinate system (a.u.):

5867

Center X Y Z

5868

------------ ----------------- ----------------- -----------------

5869

OXYGEN 0.000000000000 -0.000000000000 -0.119620086744

5870

HYDROGEN 0.000000000000 1.425312005102 0.949228791518

5871

HYDROGEN 0.000000000000 -1.425312005102 0.949228791518

5872

5873

5874

--------------------------------------------------------------------------

5875

5876

Nuclear Repulsion Energy (a.u.) = 9.331698906860

5877

5878

-The Interatomic Distances in angstroms:

5879

5880

1 2 3

5881

5882

1 0.0000000

5883

2 0.9427605 0.0000000

5884

3 0.9427605 1.5084854 0.0000000

5885

5886

Note: To print *all* bond angles, out-of-plane

5887

angles, and torsion angles set print = 3

5888

5889

5890

******************************************************************************

5891

tstop called on mac4704.local

5892

Fri Apr 6 12:59:10 2007

5893

5894

user time = 0.12 seconds = 0.00 minutes

5895

system time = 0.02 seconds = 0.00 minutes

5896

total time = 0 seconds = 0.00 minutes

5897

******************************************************************************

5898

tstart called on mac4704.local

5899

Fri Apr 6 12:59:10 2007

3595

5900

3596

5901

--------------------------------------------

3597

5902

CINTS: An integrals program written in C

3607

5912

LIBINT's real type length = 64 bit

3608

5913

3609

5914

-CALCULATION CONSTANTS:

3610

Label = 6-31G** SCF H2O

5915

Label = 6-31G** SCF H2O

3611

5916

Number of atoms = 3

3612

5917

Number of atomic orbitals = 25

3613

5918

Number of symmetry orbitals = 25

3614

5919

Maximum AM in the basis = 2

3615

5920

3616

5921

-SYMMETRY INFORMATION;

3617

Computational point group = C2v

5922

Computational point group = C2v

3618

5923

Number of irreps = 4

5924

3619

5925

Wrote 13617 two-electron integrals to IWL file 33

3620

5926

3621

5927

******************************************************************************

3622

tstop called on boromir.chem

3623

Sat Aug 30 12:39:05 2003

5928

tstop called on mac4704.local

5929

Fri Apr 6 12:59:10 2007

3624

5930

3625

user time = 0.04 seconds = 0.00 minutes

3626

system time = 0.01 seconds = 0.00 minutes

5931

user time = 0.05 seconds = 0.00 minutes

5932

system time = 0.02 seconds = 0.00 minutes

3627

5933

total time = 0 seconds = 0.00 minutes

3628

5934

******************************************************************************

3629

tstart called on boromir.chem

3630

Sat Aug 30 12:39:05 2003

5935

tstart called on mac4704.local

5936

Fri Apr 6 12:59:10 2007

3631

5937

3632

5938

3633

5939

------------------------------------------

3641

5947

I think the multiplicity is 1.

3642

5948

If this is wrong, please specify the MULTP keyword

3643

5949

3644

label = 6-31G** SCF H2O

5950

label = 6-31G** SCF H2O

3645

5951

wfn = SCF

3646

5952

reference = RHF

3647

5953

multiplicity = 1

3652

5958

maxiter = 40

3653

5959

guess = AUTO

3654

5960

3655

nuclear repulsion energy 9.3301835200984

5961

nuclear repulsion energy 9.3316989068596

3656

5962

3657

5963

using old vector from file30 as initial guess

3658

energy from old vector: -76.02361496

5964

energy from old vector: -76.02361299

3659

5965

3660

5966

level shift = 0.100000

3661

5967

diis scale factor = 1.000000

3664

5970

3665

5971

keeping integrals in 114320 bytes of core

3666

5972

3667

The lowest eigenvalue of the overlap matrix was 2.228144e-02

3668

3669

3670

Reading Occupations from file30

5973

The lowest eigenvalue of the overlap matrix was 2.227945e-02

5974

5975

5976

Reading Occupations from checkpoint file.

3671

5977

3672

5978

Symmetry block: A1 A2 B1 B2

3673

5979

DOCC: 3 0 1 1

3677

5983

wrote 6516 integrals to file92

3678

5984

3679

5985

iter total energy delta E delta P diiser

3680

1 -76.0236147223 8.535380e+01 0.000000e+00 0.000000e+00

3681

2 -76.0236148727 1.503801e-07 7.203138e-06 1.633047e-04

3682

3 -76.0236148826 9.934425e-09 1.881650e-06 5.100783e-05

3683

4 -76.0236148837 1.013888e-09 4.702623e-07 1.465044e-05

3684

5 -76.0236148838 1.928697e-10 3.182587e-07 5.589615e-06

3685

6 -76.0236148839 5.400125e-12 6.203806e-08 8.163225e-07

5986

1 -76.0236085452 8.535531e+01 0.000000e+00 0.000000e+00

5987

2 -76.0236123038 3.758633e-06 3.601724e-05 8.160522e-04

5988

3 -76.0236125527 2.488781e-07 9.614932e-06 2.540867e-04

5989

4 -76.0236125792 2.651461e-08 2.489708e-06 7.241973e-05

5990

5 -76.0236125827 3.429008e-09 1.272556e-06 2.518643e-05

5991

6 -76.0236125828 1.455618e-10 3.434036e-07 4.482198e-06

5992

7 -76.0236125828 2.302158e-12 3.594690e-08 4.662238e-07

3686

5993

3687

5994

Correcting phases of orbitals.

3688

5995

3689

5996

Orbital energies (a.u.):

3690

5997

3691

5998

Doubly occupied orbitals

3692

1A1 -20.557212 2A1 -1.346453 1B2 -0.714072

3693

3A1 -0.568157 1B1 -0.497586

5999

1A1 -20.557045 2A1 -1.346359 1B2 -0.714614

6000

3A1 -0.567722 1B1 -0.497508

3694

6001

3695

6002

3696

6003

Unoccupied orbitals

3697

4A1 0.215362 2B2 0.308461 3B2 1.017233

3698

5A1 1.092881 6A1 1.134550 2B1 1.169002

3699

4B2 1.295536 7A1 1.411461 1A2 1.802408

3700

8A1 1.830047 3B1 1.931719 5B2 2.582228

3701

9A1 2.588894 6B2 2.842065 4B1 2.997140

3702

2A2 3.006922 10A1 3.406753 11A1 3.746043

3703

7B2 3.945114 12A1 4.128942

3704

3705

3706

SCF total energy = -76.023614883855

3707

kinetic energy = 75.864835745916

3708

nuc. attr. energy = -199.205470828062

3709

elec. rep. energy = 47.317020198292

3710

potential energy = -151.888450629770

3711

virial theorem = 1.997911449775

6004

4A1 0.215440 2B2 0.308519 3B2 1.018293

6005

5A1 1.092354 6A1 1.134441 2B1 1.169061

6006

4B2 1.295576 7A1 1.410736 1A2 1.801953

6007

8A1 1.831812 3B1 1.932524 5B2 2.580666

6008

9A1 2.588950 6B2 2.843193 4B1 2.995712

6009

2A2 3.008648 10A1 3.407182 11A1 3.746947

6010

7B2 3.944603 12A1 4.130471

6011

6012

6013

SCF total energy = -76.023612582806

6014

kinetic energy = 75.865279627302

6015

nuc. attr. energy = -199.209406014273

6016

elec. rep. energy = 47.320513804165

6017

potential energy = -151.888892210108

6018

virial theorem = 1.997917318710

3712

6019

wavefunction norm = 1.000000000000

3713

6020

******************************************************************************

3714

tstop called on boromir.chem

3715

Sat Aug 30 12:39:05 2003

6021

tstop called on mac4704.local

6022

Fri Apr 6 12:59:10 2007

3716

6023

3717

user time = 0.01 seconds = 0.00 minutes

3718

system time = 0.01 seconds = 0.00 minutes

6024

user time = 0.02 seconds = 0.00 minutes

6025

system time = 0.02 seconds = 0.00 minutes

3719

6026

total time = 0 seconds = 0.00 minutes

3720

6027

3721

6028

******* OPTKING: --energy_save

3722

6029

3723

6030

Cartesian geometry and possibly gradient in a.u. with masses

3724

8.0 15.99491462 0.0000000000 0.0000000000 -0.1199652585

3725

1.0 1.00782503 0.0000000000 1.4234823197 0.9519678542

3726

1.0 1.00782503 0.0000000000 -1.4234823197 0.9519678542

6031

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1196200867

6032

1.0 1.00782503 0.0000000000 1.4253120051 0.9492287915

6033

1.0 1.00782503 0.0000000000 -1.4253120051 0.9492287915

3727

6034

3728

6035

Simple Internal Coordinates and Values

3729

6036

Stretches

3730

(1 1 2) (0.94296691)

3731

(2 1 3) (0.94296691)

6037

(1 1 2) (0.94276046)

6038

(2 1 3) (0.94276046)

3732

6039

Bends

3733

(3 2 1 3) (106.03788941)

6040

(3 2 1 3) (106.26715783)

3734

6041

Saving energy.

6042

Energy written: -76.0236125828

6043

Deleting CC binary files

6044

Last displacement done, resetting checkpoint prefix.

3735

6045

3736

6046

******** OPTKING execution completed ********

3737

6047

3739

6049

******* OPTKING: --grad_energy

3740

6050

3741

6051

Cartesian geometry and possibly gradient in a.u. with masses

3742

8.0 15.99491462 0.0000000000 0.0000000000 -0.1199652585

3743

1.0 1.00782503 0.0000000000 1.4234823197 0.9519678542

3744

1.0 1.00782503 0.0000000000 -1.4234823197 0.9519678542

6052

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200522936

6053

1.0 1.00782503 0.0000000000 1.4230584585 0.9526585095

6054

1.0 1.00782503 0.0000000000 -1.4230584585 0.9526585095

3745

6055

3746

6056

Simple Internal Coordinates and Values

3747

6057

Stretches

3748

(1 1 2) (0.94296691)

3749

(2 1 3) (0.94296691)

6058

(1 1 2) (0.94303541)

6059

(2 1 3) (0.94303541)

3750

6060

Bends

3751

(3 2 1 3) (106.03788941)

6061

(3 2 1 3) (105.98154654)

3752

6062

3753

6063

** Calculating file11.dat from energies. **

3754

6064

3758

6068

("A1 " (1 2 3)

3759

6069

(-0.05 -0.05 1.00))

3760

6070

)

3761

Displacement energies, Check for precision!

3762

-76.0236139815

3763

-76.0236137969

3764

-76.0236149648

3765

-76.0236148839

6071

Energies of displaced geometries. Check for precision!

6072

Coordinate 0: -76.0235873697 -76.0235864478

6073

Coordinate 1: -76.0236129874 -76.0236125828

6074

6075

Internal coordinate forces

6076

-0.0004019197

6077

-0.0001764054

3766

6078

3767

6079

******** OPTKING execution completed ********

3768

6080

3772

6084

------------------------------------------------------

3773

6085

3774

6086

Cartesian geometry and possibly gradient in a.u. with masses

3775

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200516573

3776

1.0 1.00782503 0.0000000000 1.4230307805 0.9526534604

3777

1.0 1.00782503 0.0000000000 -1.4230307805 0.9526534604

3778

-0.0000000000 0.0000000000 0.0000726226

3779

-0.0000000000 -0.0000172236 -0.0000363113

3780

-0.0000000000 0.0000172236 -0.0000363113

6087

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200522936

6088

1.0 1.00782503 0.0000000000 1.4230584585 0.9526585095

6089

1.0 1.00782503 0.0000000000 -1.4230584585 0.9526585095

6090

-0.0000000000 0.0000000000 0.0000725476

6091

-0.0000000000 -0.0000171987 -0.0000362738

6092

-0.0000000000 0.0000171987 -0.0000362738

6093

Searching for geometrical constraints...none found.

3781

6094

3782

6095

Simple Internal Coordinates and Values

3783

6096

Stretches

3784

(1 1 2) (0.94302190)

3785

(2 1 3) (0.94302190)

6097

(1 1 2) (0.94303541)

6098

(2 1 3) (0.94303541)

3786

6099

Bends

3787

(3 2 1 3) (105.98076715)

6100

(3 2 1 3) (105.98154654)

3788

6101

3789

6102

** Taking normal optimization step. **

3790

6103

3795

6108

(-0.05 -0.05 1.00))

3796

6109

)

3797

6110

3798

Current SCF energy before step -76.0236150135

6111

Current SCF energy before step -76.0236150144

3799

6112

3800

6113

Taking geometry step number 4

3801

6114

3802

BuB^t Determinant: 2.493225e+00

6115

BuB^t Determinant: 2.493154e+00

3803

6116

3804

6117

Force Constants read from PSIF_OPTKING

3805

6118

3808

6121

Scaling displacements by 1.000000

3809

6122

3810

6123

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad

3811

Value Force Displacement New Value

3812

1 -1.4734441065 -0.0004024056 -0.0000383273 -1.4734824339

3813

2 1.7403973263 -0.0001765562 -0.0002408005 1.7401565258

3814

MAX force: 0.0004024056 RMS force: 0.0003107269

6124

Value Force Displacement New Value

6125

1 -1.47346421 -0.00040192 -0.00003828 -1.47350249

6126

2 1.74040940 -0.00017641 -0.00024060 1.74016881

6127

MAX force: 0.0004019197 RMS force: 0.0003103694

3815

6128

3816

6129

Back-transformation to cartesian coordinates...

3817

6130

Iter RMS Delta(dx) RMS Delta(dq)

3818

2 0.000050500945 0.000000009754

3819

3 0.000000003849 0.000000000000

6131

2 0.000050457958 0.000000009736

6132

3 0.000000003843 0.000000000000

3820

6133

Convergence to displaced geometry took 3 iterations.

3821

6134

3822

6135

New Cartesian Geometry in a.u.

3823

8.0 0.0000000000 0.0000000000 -0.1200756620

3824

1.0 0.0000000000 1.4229643555 0.9528439467

3825

1.0 0.0000000000 -1.4229643555 0.9528439467

6136

8.0 0.0000000000 0.0000000000 -0.1200762771

6137

1.0 0.0000000000 1.4229920725 0.9528488277

6138

1.0 0.0000000000 -1.4229920725 0.9528488277

3826

6139

3827

6140

Geometry written to chkpt

3828

6141

3829

6142

******** OPTKING execution completed ********

3830

6143

3831

6144

******************************************************************************

3832

tstart called on boromir.chem

3833

Sat Aug 30 12:39:05 2003

6145

tstart called on mac4704.local

6146

Fri Apr 6 12:59:10 2007

3834

6147

3835

6148

--------------------------------------------

3836

6149

CINTS: An integrals program written in C

3846

6159

LIBINT's real type length = 64 bit

3847

6160

3848

6161

-CALCULATION CONSTANTS:

3849

Label = 6-31G** SCF H2O

6162

Label = 6-31G** SCF H2O

3850

6163

Number of atoms = 3

3851

6164

Number of atomic orbitals = 25

3852

6165

Number of symmetry orbitals = 25

3853

6166

Maximum AM in the basis = 2

3854

6167

3855

6168

-SYMMETRY INFORMATION;

3856

Computational point group = C2v

6169

Computational point group = C2v

3857

6170

Number of irreps = 4

6171

3858

6172

Wrote 13617 two-electron integrals to IWL file 33

3859

6173

3860

6174

******************************************************************************

3861

tstop called on boromir.chem

3862

Sat Aug 30 12:39:05 2003

6175

tstop called on mac4704.local

6176

Fri Apr 6 12:59:11 2007

3863

6177

3864

user time = 0.04 seconds = 0.00 minutes

3865

system time = 0.01 seconds = 0.00 minutes

3866

total time = 0 seconds = 0.00 minutes

6178

user time = 0.05 seconds = 0.00 minutes

6179

system time = 0.02 seconds = 0.00 minutes

6180

total time = 1 seconds = 0.02 minutes

3867

6181

******************************************************************************

3868

tstart called on boromir.chem

3869

Sat Aug 30 12:39:05 2003

6182

tstart called on mac4704.local

6183

Fri Apr 6 12:59:11 2007

3870

6184

3871

6185

3872

6186

------------------------------------------

3880

6194

I think the multiplicity is 1.

3881

6195

If this is wrong, please specify the MULTP keyword

3882

6196

3883

label = 6-31G** SCF H2O

6197

label = 6-31G** SCF H2O

3884

6198

wfn = SCF

3885

6199

reference = RHF

3886

6200

multiplicity = 1

3891

6205

maxiter = 40

3892

6206

guess = AUTO

3893

6207

3894

nuclear repulsion energy 9.3294044836156

6208

nuclear repulsion energy 9.3292694799836

3895

6209

3896

6210

using old vector from file30 as initial guess

3897

energy from old vector: -76.02361488

6211

energy from old vector: -76.02361501

3898

6212

3899

6213

level shift = 0.100000

3900

6214

diis scale factor = 1.000000

3903

6217

3904

6218

keeping integrals in 114320 bytes of core

3905

6219

3906

The lowest eigenvalue of the overlap matrix was 2.228319e-02

3907

3908

3909

Reading Occupations from file30

6220

The lowest eigenvalue of the overlap matrix was 2.228369e-02

6221

6222

6223

Reading Occupations from checkpoint file.

3910

6224

3911

6225

Symmetry block: A1 A2 B1 B2

3912

6226

DOCC: 3 0 1 1

3916

6230

wrote 6516 integrals to file92

3917

6231

3918

6232

iter total energy delta E delta P diiser

3919

1 -76.0236149528 8.535302e+01 0.000000e+00 0.000000e+00

3920

2 -76.0236150142 6.144583e-08 4.600582e-06 1.025079e-04

3921

3 -76.0236150186 4.314927e-09 1.244835e-06 3.394969e-05

3922

4 -76.0236150191 5.376393e-10 3.390018e-07 1.051028e-05

3923

5 -76.0236150192 9.075052e-11 2.217555e-07 3.793824e-06

3924

6 -76.0236150192 2.302158e-12 4.155841e-08 5.261240e-07

6233

1 -76.0236150150 8.535288e+01 0.000000e+00 0.000000e+00

6234

2 -76.0236150182 3.186059e-09 1.024733e-06 2.136869e-05

6235

3 -76.0236150185 2.652598e-10 3.024952e-07 8.429048e-06

6236

4 -76.0236150185 5.151435e-11 1.114342e-07 3.211012e-06

6237

5 -76.0236150185 3.936407e-12 4.546030e-08 7.673940e-07

3925

6238

3926

6239

Correcting phases of orbitals.

3927

6240

3928

6241

Orbital energies (a.u.):

3929

6242

3930

6243

Doubly occupied orbitals

3931

1A1 -20.557270 2A1 -1.346465 1B2 -0.713887

3932

3A1 -0.568286 1B1 -0.497607

6244

1A1 -20.557272 2A1 -1.346457 1B2 -0.713881

6245

3A1 -0.568282 1B1 -0.497606

3933

6246

3934

6247

3935

6248

Unoccupied orbitals

3936

4A1 0.215331 2B2 0.308436 3B2 1.016892

3937

5A1 1.093015 6A1 1.134579 2B1 1.168985

3938

4B2 1.295523 7A1 1.411682 1A2 1.802544

3939

8A1 1.829499 3B1 1.931468 5B2 2.582668

3940

9A1 2.588834 6B2 2.841658 4B1 2.997539

3941

2A2 3.006352 10A1 3.406548 11A1 3.745693

3942

7B2 3.945215 12A1 4.128446

3943

3944

3945

SCF total energy = -76.023615019192

3946

kinetic energy = 75.864569577044

3947

nuc. attr. energy = -199.203578537353

3948

elec. rep. energy = 47.315393941117

3949

potential energy = -151.888184596236

3950

virial theorem = 1.997907946865

6249

4A1 0.215328 2B2 0.308432 3B2 1.016889

6250

5A1 1.093003 6A1 1.134576 2B1 1.168985

6251

4B2 1.295522 7A1 1.411676 1A2 1.802540

6252

8A1 1.829505 3B1 1.931470 5B2 2.582645

6253

9A1 2.588815 6B2 2.841632 4B1 2.997517

6254

2A2 3.006341 10A1 3.406522 11A1 3.745662

6255

7B2 3.945188 12A1 4.128438

6256

6257

6258

SCF total energy = -76.023615018514

6259

kinetic energy = 75.864512140513

6260

nuc. attr. energy = -199.203285547915

6261

elec. rep. energy = 47.315158388888

6262

potential energy = -151.888127159027

6263

virial theorem = 1.997907191365

3951

6264

wavefunction norm = 1.000000000000

3952

6265

******************************************************************************

3953

tstop called on boromir.chem

3954

Sat Aug 30 12:39:05 2003

6266

tstop called on mac4704.local

6267

Fri Apr 6 12:59:11 2007

3955

6268

3956

6269

user time = 0.00 seconds = 0.00 minutes

3957

system time = 0.01 seconds = 0.00 minutes

6270

system time = 0.02 seconds = 0.00 minutes

3958

6271

total time = 0 seconds = 0.00 minutes

3959

6272

3960

6273

******* OPTKING: --disp_irrep --irrep 1

3961

6274

3962

6275

Cartesian geometry and possibly gradient in a.u. with masses

3963

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200756620

3964

1.0 1.00782503 0.0000000000 1.4229643555 0.9528439467

3965

1.0 1.00782503 0.0000000000 -1.4229643555 0.9528439467

6276

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200762771

6277

1.0 1.00782503 0.0000000000 1.4229920725 0.9528488277

6278

1.0 1.00782503 0.0000000000 -1.4229920725 0.9528488277

3966

6279

3967

6280

Simple Internal Coordinates and Values

3968

6281

Stretches

3969

(1 1 2) (0.94306216)

3970

(2 1 3) (0.94306216)

6282

(1 1 2) (0.94307562)

6283

(2 1 3) (0.94307562)

3971

6284

Bends

3972

(3 2 1 3) (105.96718286)

6285

(3 2 1 3) (105.96797365)

3973

6286

3974

6287

Symmetry Adapted Internal Coordinates = (

3975

6288

("A1 " (1 2 3)

3983

6296

Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

3984

6297

3985

6298

Displacement Matrix

3986

-0.00100 0.00000 0.00000

3987

0.00100 0.00000 0.00000

3988

0.00000 -0.00100 0.00000

3989

0.00000 0.00100 0.00000

6299

-0.00500 0.00000 0.00000

6300

0.00500 0.00000 0.00000

6301

0.00000 -0.00500 0.00000

6302

0.00000 0.00500 0.00000

3990

6303

3991

6304

Back-transformation to cartesian coordinates...

3992

6305

Iter RMS Delta(dx) RMS Delta(dq)

3993

2 0.000321906234 0.000000033544

3994

3 0.000000012017 0.000000000000

3995

Convergence to displaced geometry took 3 iterations.

6306

2 0.001609532483 0.000000836081

6307

3 0.000000300414 0.000000000000

6308

4 0.000000000000 0.000000000000

6309

Convergence to displaced geometry took 4 iterations.

3996

6310

3997

6311

Displaced geometry 1 in a.u.

3998

6312

3999

8.0 0.0000000000 -0.0000000000 -0.1201592249

4000

1.0 0.0000000000 1.4240698106 0.9535070485

4001

1.0 0.0000000000 -1.4240698106 0.9535070485

6313

8.0 0.0000000000 0.0000000000 -0.1204939924

6314

1.0 0.0000000000 1.4285199789 0.9561635499

6315

1.0 0.0000000000 -1.4285199789 0.9561635499

4002

6316

4003

6317

Back-transformation to cartesian coordinates...

4004

6318

Iter RMS Delta(dx) RMS Delta(dq)

4005

2 0.000321906234 0.000000033594

4006

3 0.000000012017 0.000000000000

4007

Convergence to displaced geometry took 3 iterations.

6319

2 0.001609532483 0.000000842348

6320

3 0.000000300420 0.000000000000

6321

4 0.000000000000 0.000000000000

6322

Convergence to displaced geometry took 4 iterations.

4008

6323

4009

6324

Displaced geometry 2 in a.u.

4010

6325

4011

8.0 0.0000000000 -0.0000000000 -0.1199920897

4012

1.0 0.0000000000 1.4218589606 0.9521807701

4013

1.0 0.0000000000 -1.4218589606 0.9521807701

6326

8.0 0.0000000000 -0.0000000000 -0.1196583259

6327

1.0 0.0000000000 1.4174656716 0.9495322328

6328

1.0 0.0000000000 -1.4174656716 0.9495322328

4014

6329

4015

6330

Back-transformation to cartesian coordinates...

4016

6331

Iter RMS Delta(dx) RMS Delta(dq)

4017

2 0.000205377990 0.000000101395

4018

3 0.000000055767 0.000000000000

4019

Convergence to displaced geometry took 3 iterations.

6332

2 0.001026903840 0.000002535902

6333

3 0.000001394229 0.000000000003

6334

4 0.000000000001 0.000000000000

6335

Convergence to displaced geometry took 4 iterations.

4020

6336

4021

6337

Displaced geometry 3 in a.u.

4022

6338

4023

8.0 0.0000000000 0.0000000000 -0.1201620377

4024

1.0 0.0000000000 1.4225122860 0.9535293689

4025

1.0 0.0000000000 -1.4225122860 0.9535293689

6339

8.0 0.0000000000 0.0000000000 -0.1205079565

6340

1.0 0.0000000000 1.4207275554 0.9562743604

6341

1.0 0.0000000000 -1.4207275554 0.9562743604

4026

6342

4027

6343

Back-transformation to cartesian coordinates...

4028

6344

Iter RMS Delta(dx) RMS Delta(dq)

4029

2 0.000205377990 0.000000101376

4030

3 0.000000055767 0.000000000000

4031

Convergence to displaced geometry took 3 iterations.

6345

2 0.001026903840 0.000002533434

6346

3 0.000001394158 0.000000000003

6347

4 0.000000000001 0.000000000000

6348

Convergence to displaced geometry took 4 iterations.

4032

6349

4033

6350

Displaced geometry 4 in a.u.

4034

6351

4035

8.0 0.0000000000 -0.0000000000 -0.1199892658

4036

1.0 0.0000000000 1.4234160090 0.9521583612

4037

1.0 0.0000000000 -1.4234160090 0.9521583612

6352

8.0 0.0000000000 -0.0000000000 -0.1196440832

6353

1.0 0.0000000000 1.4252461903 0.9494192123

6354

1.0 0.0000000000 -1.4252461903 0.9494192123

4038

6355

Produced a total of 4 displacements.

4039

6356

4040

6357

******** OPTKING execution completed ********

4041

6358

4042

6359

4043

6360

******* OPTKING: --disp_load

6361

Reading symmetry information from root area of checkpoint.

6362

6363

Setting chkpt prefix to irrep A1 .

4044

6364

4045

6365

** Geometry for displacement 1 sent to chkpt. **

4046

6366

6367

1 2 3

6368

6369

1 0.0000000 0.0000000 -0.1204940

6370

2 0.0000000 1.4285200 0.9561635

6371

3 0.0000000 -1.4285200 0.9561635

6372

4047

6373

******** OPTKING execution completed ********

4048

6374

4049

6375

******************************************************************************

4050

tstart called on boromir.chem

4051

Sat Aug 30 12:39:05 2003

6376

tstart called on mac4704.local

6377

Fri Apr 6 12:59:11 2007

6378

6379

6380

-Geometry before Center-of-Mass shift (a.u.):

6381

Center X Y Z

6382

------------ ----------------- ----------------- -----------------

6383

OXYGEN 0.000000000000 0.000000000000 -0.120493992390

6384

HYDROGEN 0.000000000000 1.428519978891 0.956163549906

6385

HYDROGEN 0.000000000000 -1.428519978891 0.956163549906

6386

6387

6388

-Rotational constants (cm-1) :

6389

A = 29.01144 B = 14.63546 C = 9.72797

6390

It is an asymmetric top.

6391

6392

-Geometry after Center-of-Mass shift and reorientation (a.u.):

6393

Center X Y Z

6394

------------ ----------------- ----------------- -----------------

6395

OXYGEN 0.000000000000 -0.000000000000 -0.120493992390

6396

HYDROGEN 0.000000000000 1.428519978891 0.956163549906

6397

HYDROGEN 0.000000000000 -1.428519978891 0.956163549906

6398

6399

6400

-SYMMETRY INFORMATION:

6401

Computational point group is C2v

6402

Number of irr. rep. = 4

6403

Number of atoms = 3

6404

Number of unique atoms = 2

6405

6406

6407

-BASIS SETS:

6408

6409

-Basis set on unique center 1:

6410

( (S ( 5484.67166000 0.00183107)

6411

( 825.23494600 0.01395017)

6412

( 188.04695800 0.06844508)

6413

( 52.96450000 0.23271434)

6414

( 16.89757040 0.47019290)

6415

( 5.79963534 0.35852085) )

6416

(S ( 15.53961625 -0.11077755)

6417

( 3.59993359 -0.14802626)

6418

( 1.01376175 1.13076701) )

6419

(S ( 0.27000582 1.00000000) )

6420

(P ( 15.53961625 0.07087427)

6421

( 3.59993359 0.33975284)

6422

( 1.01376175 0.72715858) )

6423

(P ( 0.27000582 1.00000000) )

6424

(D ( 0.80000000 1.00000000) )

6425

)

6426

6427

-Basis set on unique center 2:

6428

( (S ( 18.73113696 0.03349460)

6429

( 2.82539437 0.23472695)

6430

( 0.64012169 0.81375733) )

6431

(S ( 0.16127776 1.00000000) )

6432

(P ( 1.10000000 1.00000000) )

6433

)

6434

6435

6436

-BASIS SET INFORMATION:

6437

Total number of shells = 12

6438

Number of primitives = 20

6439

Number of AO = 25

6440

Number of SO = 25

6441

6442

Irrep Number of SO

6443

----- ------------

6444

1 12

6445

2 2

6446

3 4

6447

4 7

6448

6449

6450

-Unique atoms in the canonical coordinate system (a.u.):

6451

Center X Y Z

6452

------------ ----------------- ----------------- -----------------

6453

OXYGEN 0.000000000000 -0.000000000000 -0.120493992390

6454

HYDROGEN 0.000000000000 1.428519978891 0.956163549906

6455

6456

6457

-Geometry in the canonical coordinate system (a.u.):

6458

Center X Y Z

6459

------------ ----------------- ----------------- -----------------

6460

OXYGEN 0.000000000000 -0.000000000000 -0.120493992390

6461

HYDROGEN 0.000000000000 1.428519978891 0.956163549906

6462

HYDROGEN 0.000000000000 -1.428519978891 0.956163549906

6463

6464

6465

-Geometry in the canonical coordinate system (Angstrom):

6466

Center X Y Z

6467

------------ ----------------- ----------------- -----------------

6468

OXYGEN 0.000000000000 -0.000000000000 -0.063762679414

6469

HYDROGEN 0.000000000000 0.755940272571 0.505979996933

6470

HYDROGEN 0.000000000000 -0.755940272571 0.505979996933

6471

6472

6473

-Geometry in the reference coordinate system (a.u.):

6474

Center X Y Z

6475

------------ ----------------- ----------------- -----------------

6476

OXYGEN 0.000000000000 -0.000000000000 -0.120493992390

6477

HYDROGEN 0.000000000000 1.428519978891 0.956163549906

6478

HYDROGEN 0.000000000000 -1.428519978891 0.956163549906

6479

6480

6481

--------------------------------------------------------------------------

6482

6483

Nuclear Repulsion Energy (a.u.) = 9.294479069007

6484

6485

-The Interatomic Distances in angstroms:

6486

6487

1 2 3

6488

6489

1 0.0000000

6490

2 0.9466005 0.0000000

6491

3 0.9466005 1.5118805 0.0000000

6492

6493

Note: To print *all* bond angles, out-of-plane

6494

angles, and torsion angles set print = 3

6495

6496

6497

******************************************************************************

6498

tstop called on mac4704.local

6499

Fri Apr 6 12:59:11 2007

6500

6501

user time = 0.12 seconds = 0.00 minutes

6502

system time = 0.02 seconds = 0.00 minutes

6503

total time = 0 seconds = 0.00 minutes

6504

******************************************************************************

6505

tstart called on mac4704.local

6506

Fri Apr 6 12:59:11 2007

4052

6507

4053

6508

--------------------------------------------

4054

6509

CINTS: An integrals program written in C

4064

6519

LIBINT's real type length = 64 bit

4065

6520

4066

6521

-CALCULATION CONSTANTS:

4067

Label = 6-31G** SCF H2O

6522

Label = 6-31G** SCF H2O

4068

6523

Number of atoms = 3

4069

6524

Number of atomic orbitals = 25

4070

6525

Number of symmetry orbitals = 25

4071

6526

Maximum AM in the basis = 2

4072

6527

4073

6528

-SYMMETRY INFORMATION;

4074

Computational point group = C2v

6529

Computational point group = C2v

4075

6530

Number of irreps = 4

6531

4076

6532

Wrote 13617 two-electron integrals to IWL file 33

4077

6533

4078

6534

******************************************************************************

4079

tstop called on boromir.chem

4080

Sat Aug 30 12:39:05 2003

6535

tstop called on mac4704.local

6536

Fri Apr 6 12:59:11 2007

4081

6537

4082

user time = 0.04 seconds = 0.00 minutes

4083

system time = 0.01 seconds = 0.00 minutes

6538

user time = 0.05 seconds = 0.00 minutes

6539

system time = 0.02 seconds = 0.00 minutes

4084

6540

total time = 0 seconds = 0.00 minutes

4085

6541

******************************************************************************

4086

tstart called on boromir.chem

4087

Sat Aug 30 12:39:05 2003

6542

tstart called on mac4704.local

6543

Fri Apr 6 12:59:11 2007

4088

6544

4089

6545

4090

6546

------------------------------------------

4098

6554

I think the multiplicity is 1.

4099

6555

If this is wrong, please specify the MULTP keyword

4100

6556

4101

label = 6-31G** SCF H2O

6557

label = 6-31G** SCF H2O

4102

6558

wfn = SCF

4103

6559

reference = RHF

4104

6560

multiplicity = 1

4109

6565

maxiter = 40

4110

6566

guess = AUTO

4111

6567

4112

nuclear repulsion energy 9.3224254089528

6568

nuclear repulsion energy 9.2944790690072

4113

6569

4114

6570

using old vector from file30 as initial guess

4115

energy from old vector: -76.02361502

6571

energy from old vector: -76.02361258

4116

6572

4117

6573

level shift = 0.100000

4118

6574

diis scale factor = 1.000000

4121

6577

4122

6578

keeping integrals in 114320 bytes of core

4123

6579

4124

The lowest eigenvalue of the overlap matrix was 2.230843e-02

4125

4126

4127

Reading Occupations from file30

6580

The lowest eigenvalue of the overlap matrix was 2.240991e-02

6581

6582

6583

Reading Occupations from checkpoint file.

4128

6584

4129

6585

Symmetry block: A1 A2 B1 B2

4130

6586

DOCC: 3 0 1 1

4134

6590

wrote 6516 integrals to file92

4135

6591

4136

6592

iter total energy delta E delta P diiser

4137

1 -76.0236135496 8.534604e+01 0.000000e+00 0.000000e+00

4138

2 -76.0236138492 2.996224e-07 8.300018e-06 2.026163e-04

4139

3 -76.0236138764 2.719590e-08 2.677482e-06 9.983426e-05

4140

4 -76.0236138816 5.127845e-09 1.110053e-06 3.029664e-05

4141

5 -76.0236138821 5.479848e-10 5.119352e-07 9.926697e-06

4142

6 -76.0236138821 2.378897e-11 1.244355e-07 1.888611e-06

4143

7 -76.0236138821 1.236344e-12 3.005540e-08 3.446403e-07

6593

1 -76.0235752430 8.531805e+01 0.000000e+00 0.000000e+00

6594

2 -76.0235856012 1.035818e-05 5.210739e-05 1.271158e-03

6595

3 -76.0235866212 1.020022e-06 1.705308e-05 5.855098e-04

6596

4 -76.0235868370 2.157327e-07 7.517252e-06 1.980501e-04

6597

5 -76.0235868539 1.692754e-08 2.871079e-06 5.116613e-05

6598

6 -76.0235868548 9.631265e-10 8.298236e-07 1.167944e-05

6599

7 -76.0235868549 3.414868e-11 1.556524e-07 1.649283e-06

6600

8 -76.0235868549 6.536993e-13 1.392445e-08 2.531141e-07

4144

6601

4145

6602

Correcting phases of orbitals.

4146

6603

4147

6604

Orbital energies (a.u.):

4148

6605

4149

6606

Doubly occupied orbitals

4150

1A1 -20.557392 2A1 -1.346086 1B2 -0.713504

4151

3A1 -0.568151 1B1 -0.497551

6607

1A1 -20.557883 2A1 -1.344566 1B2 -0.711969

6608

3A1 -0.567605 1B1 -0.497326

4152

6609

4153

6610

4154

6611

Unoccupied orbitals

4155

4A1 0.215183 2B2 0.308260 3B2 1.016566

4156

5A1 1.092476 6A1 1.134440 2B1 1.169005

4157

4B2 1.295486 7A1 1.411538 1A2 1.802428

4158

8A1 1.829495 3B1 1.931427 5B2 2.581774

4159

9A1 2.587870 6B2 2.840176 4B1 2.996642

4160

2A2 3.005528 10A1 3.405174 11A1 3.744011

4161

7B2 3.943936 12A1 4.127823

4162

4163

4164

SCF total energy = -76.023613882126

4165

kinetic energy = 75.861669349917

4166

nuc. attr. energy = -199.188382066995

4167

elec. rep. energy = 47.303098834952

4168

potential energy = -151.885283232043

4169

virial theorem = 1.997869812760

6612

4A1 0.214589 2B2 0.307553 3B2 1.015264

6613

5A1 1.090262 6A1 1.133938 2B1 1.169086

6614

4B2 1.295352 7A1 1.410960 1A2 1.801970

6615

8A1 1.829491 3B1 1.931271 5B2 2.578197

6616

9A1 2.583992 6B2 2.834216 4B1 2.993033

6617

2A2 3.002221 10A1 3.399642 11A1 3.737288

6618

7B2 3.938871 12A1 4.125381

6619

6620

6621

SCF total energy = -76.023586854881

6622

kinetic energy = 75.850083557363

6623

nuc. attr. energy = -199.127517044487

6624

elec. rep. energy = 47.253846632242

6625

potential energy = -151.873670412245

6626

virial theorem = 1.997717770172

4170

6627

wavefunction norm = 1.000000000000

4171

6628

******************************************************************************

4172

tstop called on boromir.chem

4173

Sat Aug 30 12:39:05 2003

6629

tstop called on mac4704.local

6630

Fri Apr 6 12:59:11 2007

4174

6631

4175

6632

user time = 0.02 seconds = 0.00 minutes

4176

system time = 0.00 seconds = 0.00 minutes

6633

system time = 0.02 seconds = 0.00 minutes

4177

6634

total time = 0 seconds = 0.00 minutes

4178

6635

4179

6636

******* OPTKING: --energy_save

4180

6637

4181

6638

Cartesian geometry and possibly gradient in a.u. with masses

4182

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1201592249

4183

1.0 1.00782503 0.0000000000 1.4240698106 0.9535070485

4184

1.0 1.00782503 0.0000000000 -1.4240698106 0.9535070485

6639

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1204939924

6640

1.0 1.00782503 0.0000000000 1.4285199789 0.9561635499

6641

1.0 1.00782503 0.0000000000 -1.4285199789 0.9561635499

4185

6642

4186

6643

Simple Internal Coordinates and Values

4187

6644

Stretches

4188

(1 1 2) (0.94376713)

4189

(2 1 3) (0.94376713)

6645

(1 1 2) (0.94660045)

6646

(2 1 3) (0.94660045)

4190

6647

Bends

4191

(3 2 1 3) (105.97163864)

6648

(3 2 1 3) (105.99025255)

4192

6649

Saving energy.

6650

Energy written: -76.0235868549

6651

Deleting CC binary files

4193

6652

4194

6653

******** OPTKING execution completed ********

4195

6654

4196

6655

4197

6656

******* OPTKING: --disp_load

6657

Reading symmetry information from root area of checkpoint.

6658

6659

Setting chkpt prefix to irrep A1 .

4198

6660

4199

6661

** Geometry for displacement 2 sent to chkpt. **

4200

6662

6663

1 2 3

6664

6665

1 0.0000000 -0.0000000 -0.1196583

6666

2 0.0000000 1.4174657 0.9495322

6667

3 0.0000000 -1.4174657 0.9495322

6668

4201

6669

******** OPTKING execution completed ********

4202

6670

4203

6671

******************************************************************************

4204

tstart called on boromir.chem

4205

Sat Aug 30 12:39:05 2003

6672

tstart called on mac4704.local

6673

Fri Apr 6 12:59:11 2007

6674

6675

6676

-Geometry before Center-of-Mass shift (a.u.):

6677

Center X Y Z

6678

------------ ----------------- ----------------- -----------------

6679

OXYGEN 0.000000000000 -0.000000000000 -0.119658325862

6680

HYDROGEN 0.000000000000 1.417465671579 0.949532232795

6681

HYDROGEN 0.000000000000 -1.417465671579 0.949532232795

6682

6683

6684

-Rotational constants (cm-1) :

6685

A = 29.41808 B = 14.86463 C = 9.87493

6686

It is an asymmetric top.

6687

6688

-Geometry after Center-of-Mass shift and reorientation (a.u.):

6689

Center X Y Z

6690

------------ ----------------- ----------------- -----------------

6691

OXYGEN 0.000000000000 0.000000000000 -0.119658325862

6692

HYDROGEN 0.000000000000 1.417465671579 0.949532232795

6693

HYDROGEN 0.000000000000 -1.417465671579 0.949532232795

6694

6695

6696

-SYMMETRY INFORMATION:

6697

Computational point group is C2v

6698

Number of irr. rep. = 4

6699

Number of atoms = 3

6700

Number of unique atoms = 2

6701

6702

6703

-BASIS SETS:

6704

6705

-Basis set on unique center 1:

6706

( (S ( 5484.67166000 0.00183107)

6707

( 825.23494600 0.01395017)

6708

( 188.04695800 0.06844508)

6709

( 52.96450000 0.23271434)

6710

( 16.89757040 0.47019290)

6711

( 5.79963534 0.35852085) )

6712

(S ( 15.53961625 -0.11077755)

6713

( 3.59993359 -0.14802626)

6714

( 1.01376175 1.13076701) )

6715

(S ( 0.27000582 1.00000000) )

6716

(P ( 15.53961625 0.07087427)

6717

( 3.59993359 0.33975284)

6718

( 1.01376175 0.72715858) )

6719

(P ( 0.27000582 1.00000000) )

6720

(D ( 0.80000000 1.00000000) )

6721

)

6722

6723

-Basis set on unique center 2:

6724

( (S ( 18.73113696 0.03349460)

6725

( 2.82539437 0.23472695)

6726

( 0.64012169 0.81375733) )

6727

(S ( 0.16127776 1.00000000) )

6728

(P ( 1.10000000 1.00000000) )

6729

)

6730

6731

6732

-BASIS SET INFORMATION:

6733

Total number of shells = 12

6734

Number of primitives = 20

6735

Number of AO = 25

6736

Number of SO = 25

6737

6738

Irrep Number of SO

6739

----- ------------

6740

1 12

6741

2 2

6742

3 4

6743

4 7

6744

6745

6746

-Unique atoms in the canonical coordinate system (a.u.):

6747

Center X Y Z

6748

------------ ----------------- ----------------- -----------------

6749

OXYGEN 0.000000000000 0.000000000000 -0.119658325862

6750

HYDROGEN 0.000000000000 1.417465671579 0.949532232795

6751

6752

6753

-Geometry in the canonical coordinate system (a.u.):

6754

Center X Y Z

6755

------------ ----------------- ----------------- -----------------

6756

OXYGEN 0.000000000000 0.000000000000 -0.119658325862

6757

HYDROGEN 0.000000000000 1.417465671579 0.949532232795

6758

HYDROGEN 0.000000000000 -1.417465671579 0.949532232795

6759

6760

6761

-Geometry in the canonical coordinate system (Angstrom):

6762

Center X Y Z

6763

------------ ----------------- ----------------- -----------------

6764

OXYGEN 0.000000000000 0.000000000000 -0.063320463700

6765

HYDROGEN 0.000000000000 0.750090584638 0.502470854787

6766

HYDROGEN 0.000000000000 -0.750090584638 0.502470854787

6767

6768

6769

-Geometry in the reference coordinate system (a.u.):

6770

Center X Y Z

6771

------------ ----------------- ----------------- -----------------

6772

OXYGEN 0.000000000000 0.000000000000 -0.119658325862

6773

HYDROGEN 0.000000000000 1.417465671579 0.949532232795

6774

HYDROGEN 0.000000000000 -1.417465671579 0.949532232795

6775

6776

6777

--------------------------------------------------------------------------

6778

6779

Nuclear Repulsion Energy (a.u.) = 9.364320959431

6780

6781

-The Interatomic Distances in angstroms:

6782

6783

1 2 3

6784

6785

1 0.0000000

6786

2 0.9395508 0.0000000

6787

3 0.9395508 1.5001812 0.0000000

6788

6789

Note: To print *all* bond angles, out-of-plane

6790

angles, and torsion angles set print = 3

6791

6792

6793

******************************************************************************

6794

tstop called on mac4704.local

6795

Fri Apr 6 12:59:11 2007

6796

6797

user time = 0.12 seconds = 0.00 minutes

6798

system time = 0.02 seconds = 0.00 minutes

6799

total time = 0 seconds = 0.00 minutes

6800

******************************************************************************

6801

tstart called on mac4704.local

6802

Fri Apr 6 12:59:11 2007

4206

6803

4207

6804

--------------------------------------------

4208

6805

CINTS: An integrals program written in C

4218

6815

LIBINT's real type length = 64 bit

4219

6816

4220

6817

-CALCULATION CONSTANTS:

4221

Label = 6-31G** SCF H2O

6818

Label = 6-31G** SCF H2O

4222

6819

Number of atoms = 3

4223

6820

Number of atomic orbitals = 25

4224

6821

Number of symmetry orbitals = 25

4225

6822

Maximum AM in the basis = 2

4226

6823

4227

6824

-SYMMETRY INFORMATION;

4228

Computational point group = C2v

6825

Computational point group = C2v

4229

6826

Number of irreps = 4

6827

4230

6828

Wrote 13617 two-electron integrals to IWL file 33

4231

6829

4232

6830

******************************************************************************

4233

tstop called on boromir.chem

4234

Sat Aug 30 12:39:05 2003

6831

tstop called on mac4704.local

6832

Fri Apr 6 12:59:11 2007

4235

6833

4236

6834

user time = 0.05 seconds = 0.00 minutes

4237

system time = 0.00 seconds = 0.00 minutes

6835

system time = 0.02 seconds = 0.00 minutes

4238

6836

total time = 0 seconds = 0.00 minutes

4239

6837

******************************************************************************

4240

tstart called on boromir.chem

4241

Sat Aug 30 12:39:05 2003

6838

tstart called on mac4704.local

6839

Fri Apr 6 12:59:11 2007

4242

6840

4243

6841

4244

6842

------------------------------------------

4252

6850

I think the multiplicity is 1.

4253

6851

If this is wrong, please specify the MULTP keyword

4254

6852

4255

label = 6-31G** SCF H2O

6853

label = 6-31G** SCF H2O

4256

6854

wfn = SCF

4257

6855

reference = RHF

4258

6856

multiplicity = 1

4263

6861

maxiter = 40

4264

6862

guess = AUTO

4265

6863

4266

nuclear repulsion energy 9.3363940013266

6864

nuclear repulsion energy 9.3643209594314

4267

6865

4268

6866

using old vector from file30 as initial guess

4269

energy from old vector: -76.02361388

6867

energy from old vector: -76.02358685

4270

6868

4271

6869

level shift = 0.100000

4272

6870

diis scale factor = 1.000000

4275

6873

4276

6874

keeping integrals in 114320 bytes of core

4277

6875

4278

The lowest eigenvalue of the overlap matrix was 2.225796e-02

4279

4280

4281

Reading Occupations from file30

6876

The lowest eigenvalue of the overlap matrix was 2.215757e-02

6877

6878

6879

Reading Occupations from checkpoint file.

4282

6880

4283

6881

Symmetry block: A1 A2 B1 B2

4284

6882

DOCC: 3 0 1 1

4288

6886

wrote 6516 integrals to file92

4289

6887

4290

6888

iter total energy delta E delta P diiser

4291

1 -76.0236125778 8.536001e+01 0.000000e+00 0.000000e+00

4292

2 -76.0236137767 1.198956e-06 1.660497e-05 4.060199e-04

4293

3 -76.0236138855 1.087804e-07 5.358064e-06 1.997051e-04

4294

4 -76.0236139060 2.047794e-08 2.217110e-06 6.062510e-05

4295

5 -76.0236139082 2.184123e-09 1.022967e-06 1.979767e-05

4296

6 -76.0236139083 9.468692e-11 2.485614e-07 3.770034e-06

4297

7 -76.0236139083 4.845901e-12 5.991631e-08 6.897222e-07

6889

1 -76.0235537458 8.538787e+01 0.000000e+00 0.000000e+00

6890

2 -76.0235836974 2.995167e-05 8.301310e-05 2.037507e-03

6891

3 -76.0235863901 2.692631e-06 2.770076e-05 9.994799e-04

6892

4 -76.0235869387 5.486394e-07 1.134594e-05 3.235873e-04

6893

5 -76.0235869825 4.382754e-08 4.484026e-06 8.493917e-05

6894

6 -76.0235869854 2.905068e-09 1.460662e-06 2.054714e-05

6895

7 -76.0235869855 8.762413e-11 2.505093e-07 3.160969e-06

6896

8 -76.0235869855 1.605827e-12 2.232661e-08 3.981639e-07

4298

6897

4299

6898

Correcting phases of orbitals.

4300

6899

4301

6900

Orbital energies (a.u.):

4302

6901

4303

6902

Doubly occupied orbitals

4304

1A1 -20.557147 2A1 -1.346846 1B2 -0.714270

4305

3A1 -0.568421 1B1 -0.497663

6903

1A1 -20.556659 2A1 -1.348367 1B2 -0.715802

6904

3A1 -0.568959 1B1 -0.497889

4306

6905

4307

6906

4308

6907

Unoccupied orbitals

4309

4A1 0.215478 2B2 0.308611 3B2 1.017219

4310

5A1 1.093550 6A1 1.134724 2B1 1.168964

4311

4B2 1.295560 7A1 1.411825 1A2 1.802660

4312

8A1 1.829504 3B1 1.931510 5B2 2.583564

4313

9A1 2.589798 6B2 2.843140 4B1 2.998437

4314

2A2 3.007177 10A1 3.407922 11A1 3.747377

4315

7B2 3.946501 12A1 4.129075

4316

4317

4318

SCF total energy = -76.023613908278

4319

kinetic energy = 75.867476365395

4320

nuc. attr. energy = -199.218794865913

4321

elec. rep. energy = 47.327704592240

4322

potential energy = -151.891090273673

4323

virial theorem = 1.997946196782

6908

4A1 0.216060 2B2 0.309304 3B2 1.018528

6909

5A1 1.095628 6A1 1.135363 2B1 1.168876

6910

4B2 1.295724 7A1 1.412395 1A2 1.803131

6911

8A1 1.829534 3B1 1.931684 5B2 2.587145

6912

9A1 2.593633 6B2 2.849036 4B1 3.002009

6913

2A2 3.010464 10A1 3.413385 11A1 3.754113

6914

7B2 3.951696 12A1 4.131640

6915

6916

6917

SCF total energy = -76.023586985527

6918

kinetic energy = 75.879120504468

6919

nuc. attr. energy = -199.279583391834

6920

elec. rep. energy = 47.376875901839

6921

potential energy = -151.902707489995

6922

virial theorem = 1.998099715012

4324

6923

wavefunction norm = 1.000000000000

4325

6924

******************************************************************************

4326

tstop called on boromir.chem

4327

Sat Aug 30 12:39:05 2003

6925

tstop called on mac4704.local

6926

Fri Apr 6 12:59:11 2007

4328

6927

4329

user time = 0.01 seconds = 0.00 minutes

4330

system time = 0.00 seconds = 0.00 minutes

6928

user time = 0.02 seconds = 0.00 minutes

6929

system time = 0.02 seconds = 0.00 minutes

4331

6930

total time = 0 seconds = 0.00 minutes

4332

6931

4333

6932

******* OPTKING: --energy_save

4334

6933

4335

6934

Cartesian geometry and possibly gradient in a.u. with masses

4336

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1199920897

4337

1.0 1.00782503 0.0000000000 1.4218589606 0.9521807701

4338

1.0 1.00782503 0.0000000000 -1.4218589606 0.9521807701

6935

8.0 15.99491462 0.0000000000 0.0000000000 -0.1196583259

6936

1.0 1.00782503 0.0000000000 1.4174656716 0.9495322328

6937

1.0 1.00782503 0.0000000000 -1.4174656716 0.9495322328

4339

6938

4340

6939

Simple Internal Coordinates and Values

4341

6940

Stretches

4342

(1 1 2) (0.94235720)

4343

(2 1 3) (0.94235720)

6941

(1 1 2) (0.93955080)

6942

(2 1 3) (0.93955080)

4344

6943

Bends

4345

(3 2 1 3) (105.96272708)

6944

(3 2 1 3) (105.94569475)

4346

6945

Saving energy.

6946

Energy written: -76.0235869855

6947

Deleting CC binary files

4347

6948

4348

6949

******** OPTKING execution completed ********

4349

6950

4350

6951

4351

6952

******* OPTKING: --disp_load

6953

Reading symmetry information from root area of checkpoint.

6954

6955

Setting chkpt prefix to irrep A1 .

4352

6956

4353

6957

** Geometry for displacement 3 sent to chkpt. **

4354

6958

6959

1 2 3

6960

6961

1 0.0000000 0.0000000 -0.1205080

6962

2 0.0000000 1.4207276 0.9562744

6963

3 0.0000000 -1.4207276 0.9562744

6964

4355

6965

******** OPTKING execution completed ********

4356

6966

4357

6967

******************************************************************************

4358

tstart called on boromir.chem

4359

Sat Aug 30 12:39:05 2003

6968

tstart called on mac4704.local

6969

Fri Apr 6 12:59:12 2007

6970

6971

6972

-Geometry before Center-of-Mass shift (a.u.):

6973

Center X Y Z

6974

------------ ----------------- ----------------- -----------------

6975

OXYGEN 0.000000000000 0.000000000000 -0.120507956527

6976

HYDROGEN 0.000000000000 1.420727555436 0.956274360403

6977

HYDROGEN 0.000000000000 -1.420727555436 0.956274360403

6978

6979

6980

-Rotational constants (cm-1) :

6981

A = 29.00472 B = 14.79645 C = 9.79807

6982

It is an asymmetric top.

6983

6984

-Geometry after Center-of-Mass shift and reorientation (a.u.):

6985

Center X Y Z

6986

------------ ----------------- ----------------- -----------------

6987

OXYGEN 0.000000000000 0.000000000000 -0.120507956527

6988

HYDROGEN 0.000000000000 1.420727555436 0.956274360403

6989

HYDROGEN 0.000000000000 -1.420727555436 0.956274360403

6990

6991

6992

-SYMMETRY INFORMATION:

6993

Computational point group is C2v

6994

Number of irr. rep. = 4

6995

Number of atoms = 3

6996

Number of unique atoms = 2

6997

6998

6999

-BASIS SETS:

7000

7001

-Basis set on unique center 1:

7002

( (S ( 5484.67166000 0.00183107)

7003

( 825.23494600 0.01395017)

7004

( 188.04695800 0.06844508)

7005

( 52.96450000 0.23271434)

7006

( 16.89757040 0.47019290)

7007

( 5.79963534 0.35852085) )

7008

(S ( 15.53961625 -0.11077755)

7009

( 3.59993359 -0.14802626)

7010

( 1.01376175 1.13076701) )

7011

(S ( 0.27000582 1.00000000) )

7012

(P ( 15.53961625 0.07087427)

7013

( 3.59993359 0.33975284)

7014

( 1.01376175 0.72715858) )

7015

(P ( 0.27000582 1.00000000) )

7016

(D ( 0.80000000 1.00000000) )

7017

)

7018

7019

-Basis set on unique center 2:

7020

( (S ( 18.73113696 0.03349460)

7021

( 2.82539437 0.23472695)

7022

( 0.64012169 0.81375733) )

7023

(S ( 0.16127776 1.00000000) )

7024

(P ( 1.10000000 1.00000000) )

7025

)

7026

7027

7028

-BASIS SET INFORMATION:

7029

Total number of shells = 12

7030

Number of primitives = 20

7031

Number of AO = 25

7032

Number of SO = 25

7033

7034

Irrep Number of SO

7035

----- ------------

7036

1 12

7037

2 2

7038

3 4

7039

4 7

7040

7041

7042

-Unique atoms in the canonical coordinate system (a.u.):

7043

Center X Y Z

7044

------------ ----------------- ----------------- -----------------

7045

OXYGEN 0.000000000000 0.000000000000 -0.120507956527

7046

HYDROGEN 0.000000000000 1.420727555436 0.956274360403

7047

7048

7049

-Geometry in the canonical coordinate system (a.u.):

7050

Center X Y Z

7051

------------ ----------------- ----------------- -----------------

7052

OXYGEN 0.000000000000 0.000000000000 -0.120507956527

7053

HYDROGEN 0.000000000000 1.420727555436 0.956274360403

7054

HYDROGEN 0.000000000000 -1.420727555436 0.956274360403

7055

7056

7057

-Geometry in the canonical coordinate system (Angstrom):

7058

Center X Y Z

7059

------------ ----------------- ----------------- -----------------

7060

OXYGEN 0.000000000000 0.000000000000 -0.063770068918

7061

HYDROGEN 0.000000000000 0.751816699364 0.506038635327

7062

HYDROGEN 0.000000000000 -0.751816699364 0.506038635327

7063

7064

7065

-Geometry in the reference coordinate system (a.u.):

7066

Center X Y Z

7067

------------ ----------------- ----------------- -----------------

7068

OXYGEN 0.000000000000 0.000000000000 -0.120507956527

7069

HYDROGEN 0.000000000000 1.420727555436 0.956274360403

7070

HYDROGEN 0.000000000000 -1.420727555436 0.956274360403

7071

7072

7073

--------------------------------------------------------------------------

7074

7075

Nuclear Repulsion Energy (a.u.) = 9.327212812608

7076

7077

-The Interatomic Distances in angstroms:

7078

7079

1 2 3

7080

7081

1 0.0000000

7082

2 0.9433506 0.0000000

7083

3 0.9433506 1.5036334 0.0000000

7084

7085

Note: To print *all* bond angles, out-of-plane

7086

angles, and torsion angles set print = 3

7087

7088

7089

******************************************************************************

7090

tstop called on mac4704.local

7091

Fri Apr 6 12:59:12 2007

7092

7093

user time = 0.12 seconds = 0.00 minutes

7094

system time = 0.02 seconds = 0.00 minutes

7095

total time = 0 seconds = 0.00 minutes

7096

******************************************************************************

7097

tstart called on mac4704.local

7098

Fri Apr 6 12:59:12 2007

4360

7099

4361

7100

--------------------------------------------

4362

7101

CINTS: An integrals program written in C

4372

7111

LIBINT's real type length = 64 bit

4373

7112

4374

7113

-CALCULATION CONSTANTS:

4375

Label = 6-31G** SCF H2O

7114

Label = 6-31G** SCF H2O

4376

7115

Number of atoms = 3

4377

7116

Number of atomic orbitals = 25

4378

7117

Number of symmetry orbitals = 25

4379

7118

Maximum AM in the basis = 2

4380

7119

4381

7120

-SYMMETRY INFORMATION;

4382

Computational point group = C2v

7121

Computational point group = C2v

4383

7122

Number of irreps = 4

7123

4384

7124

Wrote 13617 two-electron integrals to IWL file 33

4385

7125

4386

7126

******************************************************************************

4387

tstop called on boromir.chem

4388

Sat Aug 30 12:39:06 2003

7127

tstop called on mac4704.local

7128

Fri Apr 6 12:59:12 2007

4389

7129

4390

7130

user time = 0.05 seconds = 0.00 minutes

4391

system time = 0.00 seconds = 0.00 minutes

4392

total time = 1 seconds = 0.02 minutes

7131

system time = 0.02 seconds = 0.00 minutes

7132

total time = 0 seconds = 0.00 minutes

4393

7133

******************************************************************************

4394

tstart called on boromir.chem

4395

Sat Aug 30 12:39:06 2003

7134

tstart called on mac4704.local

7135

Fri Apr 6 12:59:12 2007

4396

7136

4397

7137

4398

7138

------------------------------------------

4406

7146

I think the multiplicity is 1.

4407

7147

If this is wrong, please specify the MULTP keyword

4408

7148

4409

label = 6-31G** SCF H2O

7149

label = 6-31G** SCF H2O

4410

7150

wfn = SCF

4411

7151

reference = RHF

4412

7152

multiplicity = 1

4417

7157

maxiter = 40

4418

7158

guess = AUTO

4419

7159

4420

nuclear repulsion energy 9.3289926687846

7160

nuclear repulsion energy 9.3272128126077

4421

7161

4422

7162

using old vector from file30 as initial guess

4423

energy from old vector: -76.02361391

7163

energy from old vector: -76.02358699

4424

7164

4425

7165

level shift = 0.100000

4426

7166

diis scale factor = 1.000000

4429

7169

4430

7170

keeping integrals in 114320 bytes of core

4431

7171

4432

The lowest eigenvalue of the overlap matrix was 2.228382e-02

4433

4434

4435

Reading Occupations from file30

7172

The lowest eigenvalue of the overlap matrix was 2.228689e-02

7173

7174

7175

Reading Occupations from checkpoint file.

4436

7176

4437

7177

Symmetry block: A1 A2 B1 B2

4438

7178

DOCC: 3 0 1 1

4442

7182

wrote 6516 integrals to file92

4443

7183

4444

7184

iter total energy delta E delta P diiser

4445

1 -76.0236144722 8.535261e+01 0.000000e+00 0.000000e+00

4446

2 -76.0236148759 4.036193e-07 1.027129e-05 2.509515e-04

4447

3 -76.0236149157 3.981856e-08 3.286721e-06 1.156494e-04

4448

4 -76.0236149235 7.859867e-09 1.409485e-06 3.747399e-05

4449

5 -76.0236149245 9.155769e-10 6.902793e-07 1.245345e-05

4450

6 -76.0236149245 2.813749e-11 1.336736e-07 2.036898e-06

4451

7 -76.0236149245 1.847411e-12 3.699870e-08 3.835068e-07

7185

1 -76.0236014272 8.535081e+01 0.000000e+00 0.000000e+00

7186

2 -76.0236115441 1.011687e-05 5.144571e-05 1.253110e-03

7187

3 -76.0236125359 9.918158e-07 1.681342e-05 5.786444e-04

7188

4 -76.0236127442 2.082641e-07 7.372819e-06 1.952661e-04

7189

5 -76.0236127604 1.622494e-08 2.804763e-06 5.019491e-05

7190

6 -76.0236127613 9.311663e-10 8.167047e-07 1.152168e-05

7191

7 -76.0236127613 3.241496e-11 1.519008e-07 1.681654e-06

7192

8 -76.0236127613 6.252776e-13 1.345905e-08 2.448567e-07

4452

7193

4453

7194

Correcting phases of orbitals.

4454

7195

4455

7196

Orbital energies (a.u.):

4456

7197

4457

7198

Doubly occupied orbitals

4458

1A1 -20.557312 2A1 -1.346487 1B2 -0.713750

4459

3A1 -0.568394 1B1 -0.497626

7199

1A1 -20.557483 2A1 -1.346565 1B2 -0.713194

7200

3A1 -0.568822 1B1 -0.497701

4460

7201

4461

7202

4462

7203

Unoccupied orbitals

4463

4A1 0.215310 2B2 0.308420 3B2 1.016628

4464

5A1 1.093139 6A1 1.134608 2B1 1.168970

4465

4B2 1.295513 7A1 1.411864 1A2 1.802657

4466

8A1 1.829058 3B1 1.931268 5B2 2.583049

4467

9A1 2.588815 6B2 2.841378 4B1 2.997889

4468

2A2 3.005920 10A1 3.406423 11A1 3.745463

4469

7B2 3.945336 12A1 4.128067

4470

4471

4472

SCF total energy = -76.023614924493

4473

kinetic energy = 75.864444468467

4474

nuc. attr. energy = -199.202522617444

4475

elec. rep. energy = 47.314463224484

4476

potential energy = -151.888059392960

4477

virial theorem = 1.997906302454

7204

4A1 0.215226 2B2 0.308356 3B2 1.015572

7205

5A1 1.093608 6A1 1.134729 2B1 1.168912

7206

4B2 1.295476 7A1 1.412595 1A2 1.803109

7207

8A1 1.827293 3B1 1.930465 5B2 2.584536

7208

9A1 2.588718 6B2 2.840258 4B1 2.999260

7209

2A2 3.004180 10A1 3.405862 11A1 3.744528

7210

7B2 3.945790 12A1 4.126559

7211

7212

7213

SCF total energy = -76.023612761341

7214

kinetic energy = 75.863887159667

7215

nuc. attr. energy = -199.198009542188

7216

elec. rep. energy = 47.310509621180

7217

potential energy = -151.887499921008

7218

virial theorem = 1.997899000115

4478

7219

wavefunction norm = 1.000000000000

4479

7220

******************************************************************************

4480

tstop called on boromir.chem

4481

Sat Aug 30 12:39:06 2003

7221

tstop called on mac4704.local

7222

Fri Apr 6 12:59:12 2007

4482

7223

4483

7224

user time = 0.02 seconds = 0.00 minutes

4484

system time = 0.00 seconds = 0.00 minutes

7225

system time = 0.02 seconds = 0.00 minutes

4485

7226

total time = 0 seconds = 0.00 minutes

4486

7227

4487

7228

******* OPTKING: --energy_save

4488

7229

4489

7230

Cartesian geometry and possibly gradient in a.u. with masses

4490

8.0 15.99491462 0.0000000000 0.0000000000 -0.1201620377

4491

1.0 1.00782503 0.0000000000 1.4225122860 0.9535293689

4492

1.0 1.00782503 0.0000000000 -1.4225122860 0.9535293689

7231

8.0 15.99491462 0.0000000000 0.0000000000 -0.1205079565

7232

1.0 1.00782503 0.0000000000 1.4207275554 0.9562743604

7233

1.0 1.00782503 0.0000000000 -1.4207275554 0.9562743604

4493

7234

4494

7235

Simple Internal Coordinates and Values

4495

7236

Stretches

4496

(1 1 2) (0.94311715)

4497

(2 1 3) (0.94311715)

7237

(1 1 2) (0.94335058)

7238

(2 1 3) (0.94335058)

4498

7239

Bends

4499

(3 2 1 3) (105.91006060)

7240

(3 2 1 3) (105.68236236)

4500

7241

Saving energy.

7242

Energy written: -76.0236127613

7243

Deleting CC binary files

4501

7244

4502

7245

******** OPTKING execution completed ********

4503

7246

4504

7247

4505

7248

******* OPTKING: --disp_load

7249

Reading symmetry information from root area of checkpoint.

7250

7251

Setting chkpt prefix to irrep A1 .

4506

7252

4507

7253

** Geometry for displacement 4 sent to chkpt. **

4508

7254

7255

1 2 3

7256

7257

1 0.0000000 -0.0000000 -0.1196441

7258

2 0.0000000 1.4252462 0.9494192

7259

3 0.0000000 -1.4252462 0.9494192

7260

4509

7261

******** OPTKING execution completed ********

4510

7262

4511

7263

******************************************************************************

4512

tstart called on boromir.chem

4513

Sat Aug 30 12:39:06 2003

7264

tstart called on mac4704.local

7265

Fri Apr 6 12:59:12 2007

7266

7267

7268

-Geometry before Center-of-Mass shift (a.u.):

7269

Center X Y Z

7270

------------ ----------------- ----------------- -----------------

7271

OXYGEN 0.000000000000 -0.000000000000 -0.119644083221

7272

HYDROGEN 0.000000000000 1.425246190299 0.949419212269

7273

HYDROGEN 0.000000000000 -1.425246190299 0.949419212269

7274

7275

7276

-Rotational constants (cm-1) :

7277

A = 29.42508 B = 14.70278 C = 9.80402

7278

It is an asymmetric top.

7279

7280

-Geometry after Center-of-Mass shift and reorientation (a.u.):

7281

Center X Y Z

7282

------------ ----------------- ----------------- -----------------

7283

OXYGEN 0.000000000000 -0.000000000000 -0.119644083221

7284

HYDROGEN 0.000000000000 1.425246190299 0.949419212269

7285

HYDROGEN 0.000000000000 -1.425246190299 0.949419212269

7286

7287

7288

-SYMMETRY INFORMATION:

7289

Computational point group is C2v

7290

Number of irr. rep. = 4

7291

Number of atoms = 3

7292

Number of unique atoms = 2

7293

7294

7295

-BASIS SETS:

7296

7297

-Basis set on unique center 1:

7298

( (S ( 5484.67166000 0.00183107)

7299

( 825.23494600 0.01395017)

7300

( 188.04695800 0.06844508)

7301

( 52.96450000 0.23271434)

7302

( 16.89757040 0.47019290)

7303

( 5.79963534 0.35852085) )

7304

(S ( 15.53961625 -0.11077755)

7305

( 3.59993359 -0.14802626)

7306

( 1.01376175 1.13076701) )

7307

(S ( 0.27000582 1.00000000) )

7308

(P ( 15.53961625 0.07087427)

7309

( 3.59993359 0.33975284)

7310

( 1.01376175 0.72715858) )

7311

(P ( 0.27000582 1.00000000) )

7312

(D ( 0.80000000 1.00000000) )

7313

)

7314

7315

-Basis set on unique center 2:

7316

( (S ( 18.73113696 0.03349460)

7317

( 2.82539437 0.23472695)

7318

( 0.64012169 0.81375733) )

7319

(S ( 0.16127776 1.00000000) )

7320

(P ( 1.10000000 1.00000000) )

7321

)

7322

7323

7324

-BASIS SET INFORMATION:

7325

Total number of shells = 12

7326

Number of primitives = 20

7327

Number of AO = 25

7328

Number of SO = 25

7329

7330

Irrep Number of SO

7331

----- ------------

7332

1 12

7333

2 2

7334

3 4

7335

4 7

7336

7337

7338

-Unique atoms in the canonical coordinate system (a.u.):

7339

Center X Y Z

7340

------------ ----------------- ----------------- -----------------

7341

OXYGEN 0.000000000000 -0.000000000000 -0.119644083221

7342

HYDROGEN 0.000000000000 1.425246190299 0.949419212269

7343

7344

7345

-Geometry in the canonical coordinate system (a.u.):

7346

Center X Y Z

7347

------------ ----------------- ----------------- -----------------

7348

OXYGEN 0.000000000000 -0.000000000000 -0.119644083221

7349

HYDROGEN 0.000000000000 1.425246190299 0.949419212269

7350

HYDROGEN 0.000000000000 -1.425246190299 0.949419212269

7351

7352

7353

-Geometry in the canonical coordinate system (Angstrom):

7354

Center X Y Z

7355

------------ ----------------- ----------------- -----------------

7356

OXYGEN 0.000000000000 -0.000000000000 -0.063312926818

7357

HYDROGEN 0.000000000000 0.754207858130 0.502411046897

7358

HYDROGEN 0.000000000000 -0.754207858130 0.502411046897

7359

7360

7361

-Geometry in the reference coordinate system (a.u.):

7362

Center X Y Z

7363

------------ ----------------- ----------------- -----------------

7364

OXYGEN 0.000000000000 -0.000000000000 -0.119644083221

7365

HYDROGEN 0.000000000000 1.425246190299 0.949419212269

7366

HYDROGEN 0.000000000000 -1.425246190299 0.949419212269

7367

7368

7369

--------------------------------------------------------------------------

7370

7371

Nuclear Repulsion Energy (a.u.) = 9.331332012989

7372

7373

-The Interatomic Distances in angstroms:

7374

7375

1 2 3

7376

7377

1 0.0000000

7378

2 0.9428007 0.0000000

7379

3 0.9428007 1.5084157 0.0000000

7380

7381

Note: To print *all* bond angles, out-of-plane

7382

angles, and torsion angles set print = 3

7383

7384

7385

******************************************************************************

7386

tstop called on mac4704.local

7387

Fri Apr 6 12:59:12 2007

7388

7389

user time = 0.12 seconds = 0.00 minutes

7390

system time = 0.02 seconds = 0.00 minutes

7391

total time = 0 seconds = 0.00 minutes

7392

******************************************************************************

7393

tstart called on mac4704.local

7394

Fri Apr 6 12:59:12 2007

4514

7395

4515

7396

--------------------------------------------

4516

7397

CINTS: An integrals program written in C

4526

7407

LIBINT's real type length = 64 bit

4527

7408

4528

7409

-CALCULATION CONSTANTS:

4529

Label = 6-31G** SCF H2O

7410

Label = 6-31G** SCF H2O

4530

7411

Number of atoms = 3

4531

7412

Number of atomic orbitals = 25

4532

7413

Number of symmetry orbitals = 25

4533

7414

Maximum AM in the basis = 2

4534

7415

4535

7416

-SYMMETRY INFORMATION;

4536

Computational point group = C2v

7417

Computational point group = C2v

4537

7418

Number of irreps = 4

7419

4538

7420

Wrote 13617 two-electron integrals to IWL file 33

4539

7421

4540

7422

******************************************************************************

4541

tstop called on boromir.chem

4542

Sat Aug 30 12:39:06 2003

7423

tstop called on mac4704.local

7424

Fri Apr 6 12:59:12 2007

4543

7425

4544

7426

user time = 0.05 seconds = 0.00 minutes

4545

system time = 0.00 seconds = 0.00 minutes

7427

system time = 0.02 seconds = 0.00 minutes

4546

7428

total time = 0 seconds = 0.00 minutes

4547

7429

******************************************************************************

4548

tstart called on boromir.chem

4549

Sat Aug 30 12:39:06 2003

7430

tstart called on mac4704.local

7431

Fri Apr 6 12:59:12 2007

4550

7432

4551

7433

4552

7434

------------------------------------------

4560

7442

I think the multiplicity is 1.

4561

7443

If this is wrong, please specify the MULTP keyword

4562

7444

4563

label = 6-31G** SCF H2O

7445

label = 6-31G** SCF H2O

4564

7446

wfn = SCF

4565

7447

reference = RHF

4566

7448

multiplicity = 1

4571

7453

maxiter = 40

4572

7454

guess = AUTO

4573

7455

4574

nuclear repulsion energy 9.3298165330791

7456

nuclear repulsion energy 9.3313320129892

4575

7457

4576

7458

using old vector from file30 as initial guess

4577

energy from old vector: -76.02361492

7459

energy from old vector: -76.02361276

4578

7460

4579

7461

level shift = 0.100000

4580

7462

diis scale factor = 1.000000

4583

7465

4584

7466

keeping integrals in 114320 bytes of core

4585

7467

4586

The lowest eigenvalue of the overlap matrix was 2.228256e-02

4587

4588

4589

Reading Occupations from file30

7468

The lowest eigenvalue of the overlap matrix was 2.228057e-02

7469

7470

7471

Reading Occupations from checkpoint file.

4590

7472

4591

7473

Symmetry block: A1 A2 B1 B2

4592

7474

DOCC: 3 0 1 1

4596

7478

wrote 6516 integrals to file92

4597

7479

4598

7480

iter total energy delta E delta P diiser

4599

1 -76.0236147740 8.535343e+01 0.000000e+00 0.000000e+00

4600

2 -76.0236149244 1.503821e-07 7.203114e-06 1.633008e-04

4601

3 -76.0236149343 9.933942e-09 1.881511e-06 5.101449e-05

4602

4 -76.0236149353 1.014357e-09 4.703120e-07 1.465664e-05

4603

5 -76.0236149355 1.928839e-10 3.182251e-07 5.589825e-06

4604

6 -76.0236149355 5.414336e-12 6.203502e-08 8.163157e-07

7481

1 -76.0236087787 8.535494e+01 0.000000e+00 0.000000e+00

7482

2 -76.0236125374 3.758681e-06 3.601713e-05 8.160332e-04

7483

3 -76.0236127863 2.488648e-07 9.614102e-06 2.541225e-04

7484

4 -76.0236128128 2.652783e-08 2.489982e-06 7.245521e-05

7485

5 -76.0236128162 3.428966e-09 1.272380e-06 2.518485e-05

7486

6 -76.0236128164 1.454907e-10 3.433983e-07 4.482414e-06

7487

7 -76.0236128164 2.387424e-12 3.594419e-08 4.665133e-07

4605

7488

4606

7489

Correcting phases of orbitals.

4607

7490

4608

7491

Orbital energies (a.u.):

4609

7492

4610

7493

Doubly occupied orbitals

4611

1A1 -20.557227 2A1 -1.346444 1B2 -0.714024

4612

3A1 -0.568178 1B1 -0.497588

7494

1A1 -20.557059 2A1 -1.346350 1B2 -0.714566

7495

3A1 -0.567742 1B1 -0.497511

4613

7496

4614

7497

4615

7498

Unoccupied orbitals

4616

4A1 0.215351 2B2 0.308451 3B2 1.017157

4617

5A1 1.092890 6A1 1.134551 2B1 1.168999

4618

4B2 1.295532 7A1 1.411500 1A2 1.802431

4619

8A1 1.829940 3B1 1.931669 5B2 2.582286

4620

9A1 2.588853 6B2 2.841940 4B1 2.997190

4621

2A2 3.006786 10A1 3.406671 11A1 3.745923

4622

7B2 3.945094 12A1 4.128826

4623

4624

4625

SCF total energy = -76.023614935513

4626

kinetic energy = 75.864694275798

4627

nuc. attr. energy = -199.204633536507

4628

elec. rep. energy = 47.316324325197

4629

potential energy = -151.888309211311

4630

virial theorem = 1.997909588227

7499

4A1 0.215429 2B2 0.308508 3B2 1.018217

7500

5A1 1.092365 6A1 1.134442 2B1 1.169058

7501

4B2 1.295572 7A1 1.410774 1A2 1.801975

7502

8A1 1.831706 3B1 1.932474 5B2 2.580725

7503

9A1 2.588908 6B2 2.843066 4B1 2.995763

7504

2A2 3.008511 10A1 3.407103 11A1 3.746826

7505

7B2 3.944583 12A1 4.130354

7506

7507

7508

SCF total energy = -76.023612816367

7509

kinetic energy = 75.865138235881

7510

nuc. attr. energy = -199.208569221500

7511

elec. rep. energy = 47.319818169252

7512

potential energy = -151.888751052248

7513

virial theorem = 1.997915455809

4631

7514

wavefunction norm = 1.000000000000

4632

7515

******************************************************************************

4633

tstop called on boromir.chem

4634

Sat Aug 30 12:39:06 2003

7516

tstop called on mac4704.local

7517

Fri Apr 6 12:59:12 2007

4635

7518

4636

user time = 0.01 seconds = 0.00 minutes

4637

system time = 0.01 seconds = 0.00 minutes

7519

user time = 0.00 seconds = 0.00 minutes

7520

system time = 0.02 seconds = 0.00 minutes

4638

7521

total time = 0 seconds = 0.00 minutes

4639

7522

4640

7523

******* OPTKING: --energy_save

4641

7524

4642

7525

Cartesian geometry and possibly gradient in a.u. with masses

4643

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1199892658

4644

1.0 1.00782503 0.0000000000 1.4234160090 0.9521583612

4645

1.0 1.00782503 0.0000000000 -1.4234160090 0.9521583612

7526

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1196440832

7527

1.0 1.00782503 0.0000000000 1.4252461903 0.9494192123

7528

1.0 1.00782503 0.0000000000 -1.4252461903 0.9494192123

4646

7529

4647

7530

Simple Internal Coordinates and Values

4648

7531

Stretches

4649

(1 1 2) (0.94300717)

4650

(2 1 3) (0.94300717)

7532

(1 1 2) (0.94280067)

7533

(2 1 3) (0.94280067)

4651

7534

Bends

4652

(3 2 1 3) (106.02430512)

7535

(3 2 1 3) (106.25358494)

4653

7536

Saving energy.

7537

Energy written: -76.0236128164

7538

Deleting CC binary files

7539

Last displacement done, resetting checkpoint prefix.

4654

7540

4655

7541

******** OPTKING execution completed ********

4656

7542

4658

7544

******* OPTKING: --grad_energy

4659

7545

4660

7546

Cartesian geometry and possibly gradient in a.u. with masses

4661

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1199892658

4662

1.0 1.00782503 0.0000000000 1.4234160090 0.9521583612

4663

1.0 1.00782503 0.0000000000 -1.4234160090 0.9521583612

7547

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200762771

7548

1.0 1.00782503 0.0000000000 1.4229920725 0.9528488277

7549

1.0 1.00782503 0.0000000000 -1.4229920725 0.9528488277

4664

7550

4665

7551

Simple Internal Coordinates and Values

4666

7552

Stretches

4667

(1 1 2) (0.94300717)

4668

(2 1 3) (0.94300717)

7553

(1 1 2) (0.94307562)

7554

(2 1 3) (0.94307562)

4669

7555

Bends

4670

(3 2 1 3) (106.02430512)

7556

(3 2 1 3) (105.96797365)

4671

7557

4672

7558

** Calculating file11.dat from energies. **

4673

7559

4677

7563

("A1 " (1 2 3)

4678

7564

(-0.05 -0.05 1.00))

4679

7565

)

4680

Displacement energies, Check for precision!

4681

-76.0236138821

4682

-76.0236139083

4683

-76.0236149245

4684

-76.0236149355

7566

Energies of displaced geometries. Check for precision!

7567

Coordinate 0: -76.0235868549 -76.0235869855

7568

Coordinate 1: -76.0236127613 -76.0236128164

7569

7570

Internal coordinate forces

7571

0.0000569582

7572

0.0000239897

4685

7573

4686

7574

******** OPTKING execution completed ********

4687

7575

4691

7579

------------------------------------------------------

4692

7580

4693

7581

Cartesian geometry and possibly gradient in a.u. with masses

4694

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200756620

4695

1.0 1.00782503 0.0000000000 1.4229643555 0.9528439467

4696

1.0 1.00782503 0.0000000000 -1.4229643555 0.9528439467

4697

-0.0000000000 0.0000000000 -0.0000100777

4698

-0.0000000000 0.0000025107 0.0000050389

4699

-0.0000000000 -0.0000025107 0.0000050389

7582

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200762771

7583

1.0 1.00782503 0.0000000000 1.4229920725 0.9528488277

7584

1.0 1.00782503 0.0000000000 -1.4229920725 0.9528488277

7585

-0.0000000000 -0.0000000000 -0.0000100665

7586

-0.0000000000 0.0000025094 0.0000050333

7587

-0.0000000000 -0.0000025094 0.0000050333

7588

Searching for geometrical constraints...none found.

4700

7589

4701

7590

Simple Internal Coordinates and Values

4702

7591

Stretches

4703

(1 1 2) (0.94306216)

4704

(2 1 3) (0.94306216)

7592

(1 1 2) (0.94307562)

7593

(2 1 3) (0.94307562)

4705

7594

Bends

4706

(3 2 1 3) (105.96718286)

7595

(3 2 1 3) (105.96797365)

4707

7596

4708

7597

** Taking normal optimization step. **

4709

7598

4714

7603

(-0.05 -0.05 1.00))

4715

7604

)

4716

7605

4717

Current SCF energy before step -76.0236150192

7606

Current SCF energy before step -76.0236150185

4718

7607

4719

7608

Taking geometry step number 5

4720

7609

4721

BuB^t Determinant: 2.493013e+00

7610

BuB^t Determinant: 2.492941e+00

4722

7611

4723

7612

Force Constants read from PSIF_OPTKING

4724

7613

4727

7616

Scaling displacements by 1.000000

4728

7617

4729

7618

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad

4730

Value Force Displacement New Value

4731

1 -1.4734824339 0.0000570077 0.0000047967 -1.4734776372

4732

2 1.7401565258 0.0000240217 0.0000287456 1.7401852713

4733

MAX force: 0.0000570077 RMS force: 0.0000437431

7619

Value Force Displacement New Value

7620

1 -1.47350249 0.00005696 0.00000479 -1.47349770

7621

2 1.74016881 0.00002399 0.00002871 1.74019751

7622

MAX force: 0.0000569582 RMS force: 0.0000437021

4734

7623

4735

7624

Back-transformation to cartesian coordinates...

4736

7625

Iter RMS Delta(dx) RMS Delta(dq)

4737

2 0.000006043933 0.000000000141

7626

2 0.000006036162 0.000000000141

4738

7627

3 0.000000000055 0.000000000000

4739

7628

Convergence to displaced geometry took 3 iterations.

4740

7629

4741

7630

New Cartesian Geometry in a.u.

4742

8.0 0.0000000000 0.0000000000 -0.1200727780

4743

1.0 0.0000000000 1.4229720419 0.9528210607

4744

1.0 0.0000000000 -1.4229720419 0.9528210607

7631

8.0 0.0000000000 0.0000000000 -0.1200733966

7632

1.0 0.0000000000 1.4229997457 0.9528259699

7633

1.0 0.0000000000 -1.4229997457 0.9528259699

4745

7634

4746

7635

Geometry written to chkpt

4747

7636

4748

7637

******** OPTKING execution completed ********

4749

7638

4750

7639

******************************************************************************

4751

tstart called on boromir.chem

4752

Sat Aug 30 12:39:06 2003

7640

tstart called on mac4704.local

7641

Fri Apr 6 12:59:12 2007

4753

7642

4754

7643

--------------------------------------------

4755

7644

CINTS: An integrals program written in C

4765

7654

LIBINT's real type length = 64 bit

4766

7655

4767

7656

-CALCULATION CONSTANTS:

4768

Label = 6-31G** SCF H2O

7657

Label = 6-31G** SCF H2O

4769

7658

Number of atoms = 3

4770

7659

Number of atomic orbitals = 25

4771

7660

Number of symmetry orbitals = 25

4772

7661

Maximum AM in the basis = 2

4773

7662

4774

7663

-SYMMETRY INFORMATION;

4775

Computational point group = C2v

7664

Computational point group = C2v

4776

7665

Number of irreps = 4

7666

4777

7667

Wrote 13617 two-electron integrals to IWL file 33

4778

7668

4779

7669

******************************************************************************

4780

tstop called on boromir.chem

4781

Sat Aug 30 12:39:06 2003

7670

tstop called on mac4704.local

7671

Fri Apr 6 12:59:12 2007

4782

7672

4783

user time = 0.03 seconds = 0.00 minutes

4784

system time = 0.01 seconds = 0.00 minutes

7673

user time = 0.05 seconds = 0.00 minutes

7674

system time = 0.02 seconds = 0.00 minutes

4785

7675

total time = 0 seconds = 0.00 minutes

4786

7676

******************************************************************************

4787

tstart called on boromir.chem

4788

Sat Aug 30 12:39:06 2003

7677

tstart called on mac4704.local

7678

Fri Apr 6 12:59:13 2007

4789

7679

4790

7680

4791

7681

------------------------------------------

4799

7689

I think the multiplicity is 1.

4800

7690

If this is wrong, please specify the MULTP keyword

4801

7691

4802

label = 6-31G** SCF H2O

7692

label = 6-31G** SCF H2O

4803

7693

wfn = SCF

4804

7694

reference = RHF

4805

7695

multiplicity = 1

4810

7700

maxiter = 40

4811

7701

guess = AUTO

4812

7702

4813

nuclear repulsion energy 9.3294498265972

7703

nuclear repulsion energy 9.3293147801490

4814

7704

4815

7705

using old vector from file30 as initial guess

4816

energy from old vector: -76.02361494

7706

energy from old vector: -76.02361502

4817

7707

4818

7708

level shift = 0.100000

4819

7709

diis scale factor = 1.000000

4822

7712

4823

7713

keeping integrals in 114320 bytes of core

4824

7714

4825

The lowest eigenvalue of the overlap matrix was 2.228305e-02

4826

4827

4828

Reading Occupations from file30

7715

The lowest eigenvalue of the overlap matrix was 2.228355e-02

7716

7717

7718

Reading Occupations from checkpoint file.

4829

7719

4830

7720

Symmetry block: A1 A2 B1 B2

4831

7721

DOCC: 3 0 1 1

4835

7725

wrote 6516 integrals to file92

4836

7726

4837

7727

iter total energy delta E delta P diiser

4838

1 -76.0236149816 8.535306e+01 0.000000e+00 0.000000e+00

4839

2 -76.0236150167 3.515365e-08 3.479818e-06 7.915763e-05

4840

3 -76.0236150190 2.293390e-09 9.026609e-07 2.451710e-05

4841

4 -76.0236150193 2.250289e-10 2.219103e-07 6.921347e-06

4842

5 -76.0236150193 4.358469e-11 1.505187e-07 2.668959e-06

4843

6 -76.0236150193 1.236344e-12 2.957542e-08 3.931165e-07

7728

1 -76.0236150188 8.535293e+01 0.000000e+00 0.000000e+00

7729

2 -76.0236150188 4.611422e-11 1.210747e-07 2.629909e-06

7730

3 -76.0236150188 3.751666e-12 3.571960e-08 1.034203e-06

4844

7731

4845

7732

Correcting phases of orbitals.

4846

7733

4847

7734

Orbital energies (a.u.):

4848

7735

4849

7736

Doubly occupied orbitals

4850

1A1 -20.557268 2A1 -1.346467 1B2 -0.713893

4851

3A1 -0.568284 1B1 -0.497607

7737

1A1 -20.557268 2A1 -1.346458 1B2 -0.713886

7738

3A1 -0.568279 1B1 -0.497605

4852

7739

4853

7740

4854

7741

Unoccupied orbitals

4855

4A1 0.215332 2B2 0.308437 3B2 1.016901

4856

5A1 1.093014 6A1 1.134579 2B1 1.168985

4857

4B2 1.295523 7A1 1.411677 1A2 1.802541

4858

8A1 1.829512 3B1 1.931474 5B2 2.582661

4859

9A1 2.588839 6B2 2.841673 4B1 2.997534

4860

2A2 3.006369 10A1 3.406559 11A1 3.745707

4861

7B2 3.945218 12A1 4.128460

4862

4863

4864

SCF total energy = -76.023615019310

4865

kinetic energy = 75.864587029497

4866

nuc. attr. energy = -199.203681720674

4867

elec. rep. energy = 47.315479671867

4868

potential energy = -151.888202048807

4869

virial theorem = 1.997908176429

7742

4A1 0.215329 2B2 0.308434 3B2 1.016898

7743

5A1 1.093002 6A1 1.134576 2B1 1.168986

7744

4B2 1.295523 7A1 1.411672 1A2 1.802538

7745

8A1 1.829518 3B1 1.931476 5B2 2.582639

7746

9A1 2.588820 6B2 2.841647 4B1 2.997512

7747

2A2 3.006358 10A1 3.406533 11A1 3.745677

7748

7B2 3.945191 12A1 4.128453

7749

7750

7751

SCF total energy = -76.023615018827

7752

kinetic energy = 75.864526201330

7753

nuc. attr. energy = -199.203380239320

7754

elec. rep. energy = 47.315239019163

7755

potential energy = -151.888141220156

7756

virial theorem = 1.997907376314

4870

7757

wavefunction norm = 1.000000000000

4871

7758

******************************************************************************

4872

tstop called on boromir.chem

4873

Sat Aug 30 12:39:06 2003

7759

tstop called on mac4704.local

7760

Fri Apr 6 12:59:13 2007

4874

7761

4875

user time = 0.01 seconds = 0.00 minutes

4876

system time = 0.00 seconds = 0.00 minutes

7762

user time = 0.00 seconds = 0.00 minutes

7763

system time = 0.02 seconds = 0.00 minutes

4877

7764

total time = 0 seconds = 0.00 minutes

4878

7765

4879

7766

******* OPTKING: --disp_irrep --irrep 1

4880

7767

4881

7768

Cartesian geometry and possibly gradient in a.u. with masses

4882

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200727780

4883

1.0 1.00782503 0.0000000000 1.4229720419 0.9528210607

4884

1.0 1.00782503 0.0000000000 -1.4229720419 0.9528210607

7769

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200733966

7770

1.0 1.00782503 0.0000000000 1.4229997457 0.9528259699

7771

1.0 1.00782503 0.0000000000 -1.4229997457 0.9528259699

4885

7772

4886

7773

Simple Internal Coordinates and Values

4887

7774

Stretches

4888

(1 1 2) (0.94305720)

4889

(2 1 3) (0.94305720)

7775

(1 1 2) (0.94307067)

7776

(2 1 3) (0.94307067)

4890

7777

Bends

4891

(3 2 1 3) (105.96880350)

7778

(3 2 1 3) (105.96959212)

4892

7779

4893

7780

Symmetry Adapted Internal Coordinates = (

4894

7781

("A1 " (1 2 3)

4902

7789

Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

4903

7790

4904

7791

Displacement Matrix

4905

-0.00100 0.00000 0.00000

4906

0.00100 0.00000 0.00000

4907

0.00000 -0.00100 0.00000

4908

0.00000 0.00100 0.00000

7792

-0.00500 0.00000 0.00000

7793

0.00500 0.00000 0.00000

7794

0.00000 -0.00500 0.00000

7795

0.00000 0.00500 0.00000

4909

7796

4910

7797

Back-transformation to cartesian coordinates...

4911

7798

Iter RMS Delta(dx) RMS Delta(dq)

4912

2 0.000321906683 0.000000033544

4913

3 0.000000012017 0.000000000000

4914

Convergence to displaced geometry took 3 iterations.

7799

2 0.001609534726 0.000000836085

7800

3 0.000000300413 0.000000000000

7801

4 0.000000000000 0.000000000000

7802

Convergence to displaced geometry took 4 iterations.

4915

7803

4916

7804

Displaced geometry 1 in a.u.

4917

7805

4918

8.0 0.0000000000 -0.0000000000 -0.1201563391

4919

1.0 0.0000000000 1.4240775073 0.9534841488

4920

1.0 0.0000000000 -1.4240775073 0.9534841488

7806

8.0 0.0000000000 0.0000000000 -0.1204911033

7807

1.0 0.0000000000 1.4285277038 0.9561406241

7808

1.0 0.0000000000 -1.4285277038 0.9561406241

4921

7809

4922

7810

Back-transformation to cartesian coordinates...

4923

7811

Iter RMS Delta(dx) RMS Delta(dq)

4924

2 0.000321906683 0.000000033594

4925

3 0.000000012017 0.000000000000

4926

Convergence to displaced geometry took 3 iterations.

7812

2 0.001609534726 0.000000842353

7813

3 0.000000300419 0.000000000000

7814

4 0.000000000000 0.000000000000

7815

Convergence to displaced geometry took 4 iterations.

4927

7816

4928

7817

Displaced geometry 2 in a.u.

4929

7818

4930

8.0 0.0000000000 0.0000000000 -0.1199892074

4931

1.0 0.0000000000 1.4218666367 0.9521578976

4932

1.0 0.0000000000 -1.4218666367 0.9521578976

7819

8.0 0.0000000000 -0.0000000000 -0.1196554539

7820

1.0 0.0000000000 1.4174732932 0.9495094431

7821

1.0 0.0000000000 -1.4174732932 0.9495094431

4933

7822

4934

7823

Back-transformation to cartesian coordinates...

4935

7824

Iter RMS Delta(dx) RMS Delta(dq)

4936

2 0.000205376604 0.000000101395

4937

3 0.000000055767 0.000000000000

4938

Convergence to displaced geometry took 3 iterations.

7825

2 0.001026896918 0.000002535891

7826

3 0.000001394224 0.000000000003

7827

4 0.000000000001 0.000000000000

7828

Convergence to displaced geometry took 4 iterations.

4939

7829

4940

7830

Displaced geometry 3 in a.u.

4941

7831

4942

8.0 0.0000000000 0.0000000000 -0.1201591539

4943

1.0 0.0000000000 1.4225199862 0.9535064852

4944

1.0 0.0000000000 -1.4225199862 0.9535064852

7832

8.0 0.0000000000 0.0000000000 -0.1205050775

7833

1.0 0.0000000000 1.4207352973 0.9562515145

7834

1.0 0.0000000000 -1.4207352973 0.9562515145

4945

7835

4946

7836

Back-transformation to cartesian coordinates...

4947

7837

Iter RMS Delta(dx) RMS Delta(dq)

4948

2 0.000205376604 0.000000101375

4949

3 0.000000055766 0.000000000000

4950

Convergence to displaced geometry took 3 iterations.

7838

2 0.001026896918 0.000002533424

7839

3 0.000001394153 0.000000000003

7840

4 0.000000000001 0.000000000000

7841

Convergence to displaced geometry took 4 iterations.

4951

7842

4952

7843

Displaced geometry 4 in a.u.

4953

7844

4954

8.0 0.0000000000 0.0000000000 -0.1199863814

4955

1.0 0.0000000000 1.4234236816 0.9521354728

4956

1.0 0.0000000000 -1.4234236816 0.9521354728

7845

8.0 0.0000000000 -0.0000000000 -0.1196412013

7846

1.0 0.0000000000 1.4252537950 0.9493963428

7847

1.0 0.0000000000 -1.4252537950 0.9493963428

4957

7848

Produced a total of 4 displacements.

4958

7849

4959

7850

******** OPTKING execution completed ********

4960

7851

4961

7852

4962

7853

******* OPTKING: --disp_load

7854

Reading symmetry information from root area of checkpoint.

7855

7856

Setting chkpt prefix to irrep A1 .

4963

7857

4964

7858

** Geometry for displacement 1 sent to chkpt. **

4965

7859

7860

1 2 3

7861

7862

1 0.0000000 0.0000000 -0.1204911

7863

2 0.0000000 1.4285277 0.9561406

7864

3 0.0000000 -1.4285277 0.9561406

7865

4966

7866

******** OPTKING execution completed ********

4967

7867

4968

7868

******************************************************************************

4969

tstart called on boromir.chem

4970

Sat Aug 30 12:39:06 2003

7869

tstart called on mac4704.local

7870

Fri Apr 6 12:59:13 2007

7871

7872

7873

-Geometry before Center-of-Mass shift (a.u.):

7874

Center X Y Z

7875

------------ ----------------- ----------------- -----------------

7876

OXYGEN 0.000000000000 0.000000000000 -0.120491103326

7877

HYDROGEN 0.000000000000 1.428527703783 0.956140624133

7878

HYDROGEN 0.000000000000 -1.428527703783 0.956140624133

7879

7880

7881

-Rotational constants (cm-1) :

7882

A = 29.01283 B = 14.63530 C = 9.72806

7883

It is an asymmetric top.

7884

7885

-Geometry after Center-of-Mass shift and reorientation (a.u.):

7886

Center X Y Z

7887

------------ ----------------- ----------------- -----------------

7888

OXYGEN 0.000000000000 -0.000000000000 -0.120491103326

7889

HYDROGEN 0.000000000000 1.428527703783 0.956140624133

7890

HYDROGEN 0.000000000000 -1.428527703783 0.956140624133

7891

7892

7893

-SYMMETRY INFORMATION:

7894

Computational point group is C2v

7895

Number of irr. rep. = 4

7896

Number of atoms = 3

7897

Number of unique atoms = 2

7898

7899

7900

-BASIS SETS:

7901

7902

-Basis set on unique center 1:

7903

( (S ( 5484.67166000 0.00183107)

7904

( 825.23494600 0.01395017)

7905

( 188.04695800 0.06844508)

7906

( 52.96450000 0.23271434)

7907

( 16.89757040 0.47019290)

7908

( 5.79963534 0.35852085) )

7909

(S ( 15.53961625 -0.11077755)

7910

( 3.59993359 -0.14802626)

7911

( 1.01376175 1.13076701) )

7912

(S ( 0.27000582 1.00000000) )

7913

(P ( 15.53961625 0.07087427)

7914

( 3.59993359 0.33975284)

7915

( 1.01376175 0.72715858) )

7916

(P ( 0.27000582 1.00000000) )

7917

(D ( 0.80000000 1.00000000) )

7918

)

7919

7920

-Basis set on unique center 2:

7921

( (S ( 18.73113696 0.03349460)

7922

( 2.82539437 0.23472695)

7923

( 0.64012169 0.81375733) )

7924

(S ( 0.16127776 1.00000000) )

7925

(P ( 1.10000000 1.00000000) )

7926

)

7927

7928

7929

-BASIS SET INFORMATION:

7930

Total number of shells = 12

7931

Number of primitives = 20

7932

Number of AO = 25

7933

Number of SO = 25

7934

7935

Irrep Number of SO

7936

----- ------------

7937

1 12

7938

2 2

7939

3 4

7940

4 7

7941

7942

7943

-Unique atoms in the canonical coordinate system (a.u.):

7944

Center X Y Z

7945

------------ ----------------- ----------------- -----------------

7946

OXYGEN 0.000000000000 -0.000000000000 -0.120491103326

7947

HYDROGEN 0.000000000000 1.428527703783 0.956140624133

7948

7949

7950

-Geometry in the canonical coordinate system (a.u.):

7951

Center X Y Z

7952

------------ ----------------- ----------------- -----------------

7953

OXYGEN 0.000000000000 -0.000000000000 -0.120491103326

7954

HYDROGEN 0.000000000000 1.428527703783 0.956140624133

7955

HYDROGEN 0.000000000000 -1.428527703783 0.956140624133

7956

7957

7958

-Geometry in the canonical coordinate system (Angstrom):

7959

Center X Y Z

7960

------------ ----------------- ----------------- -----------------

7961

OXYGEN 0.000000000000 -0.000000000000 -0.063761150587

7962

HYDROGEN 0.000000000000 0.755944360408 0.505967865136

7963

HYDROGEN 0.000000000000 -0.755944360408 0.505967865136

7964

7965

7966

-Geometry in the reference coordinate system (a.u.):

7967

Center X Y Z

7968

------------ ----------------- ----------------- -----------------

7969

OXYGEN 0.000000000000 -0.000000000000 -0.120491103326

7970

HYDROGEN 0.000000000000 1.428527703783 0.956140624133

7971

HYDROGEN 0.000000000000 -1.428527703783 0.956140624133

7972

7973

7974

--------------------------------------------------------------------------

7975

7976

Nuclear Repulsion Energy (a.u.) = 9.294524020338

7977

7978

-The Interatomic Distances in angstroms:

7979

7980

1 2 3

7981

7982

1 0.0000000

7983

2 0.9465955 0.0000000

7984

3 0.9465955 1.5118887 0.0000000

7985

7986

Note: To print *all* bond angles, out-of-plane

7987

angles, and torsion angles set print = 3

7988

7989

7990

******************************************************************************

7991

tstop called on mac4704.local

7992

Fri Apr 6 12:59:13 2007

7993

7994

user time = 0.12 seconds = 0.00 minutes

7995

system time = 0.02 seconds = 0.00 minutes

7996

total time = 0 seconds = 0.00 minutes

7997

******************************************************************************

7998

tstart called on mac4704.local

7999

Fri Apr 6 12:59:13 2007

4971

8000

4972

8001

--------------------------------------------

4973

8002

CINTS: An integrals program written in C

4983

8012

LIBINT's real type length = 64 bit

4984

8013

4985

8014

-CALCULATION CONSTANTS:

4986

Label = 6-31G** SCF H2O

8015

Label = 6-31G** SCF H2O

4987

8016

Number of atoms = 3

4988

8017

Number of atomic orbitals = 25

4989

8018

Number of symmetry orbitals = 25

4990

8019

Maximum AM in the basis = 2

4991

8020

4992

8021

-SYMMETRY INFORMATION;

4993

Computational point group = C2v

8022

Computational point group = C2v

4994

8023

Number of irreps = 4

8024

4995

8025

Wrote 13617 two-electron integrals to IWL file 33

4996

8026

4997

8027

******************************************************************************

4998

tstop called on boromir.chem

4999

Sat Aug 30 12:39:06 2003

8028

tstop called on mac4704.local

8029

Fri Apr 6 12:59:13 2007

5000

8030

5001

8031

user time = 0.05 seconds = 0.00 minutes

5002

system time = 0.00 seconds = 0.00 minutes

8032

system time = 0.02 seconds = 0.00 minutes

5003

8033

total time = 0 seconds = 0.00 minutes

5004

8034

******************************************************************************

5005

tstart called on boromir.chem

5006

Sat Aug 30 12:39:06 2003

8035

tstart called on mac4704.local

8036

Fri Apr 6 12:59:13 2007

5007

8037

5008

8038

5009

8039

------------------------------------------

5017

8047

I think the multiplicity is 1.

5018

8048

If this is wrong, please specify the MULTP keyword

5019

8049

5020

label = 6-31G** SCF H2O

8050

label = 6-31G** SCF H2O

5021

8051

wfn = SCF

5022

8052

reference = RHF

5023

8053

multiplicity = 1

5028

8058

maxiter = 40

5029

8059

guess = AUTO

5030

8060

5031

nuclear repulsion energy 9.3224706817816

8061

nuclear repulsion energy 9.2945240203378

5032

8062

5033

8063

using old vector from file30 as initial guess

5034

energy from old vector: -76.02361502

8064

energy from old vector: -76.02361282

5035

8065

5036

8066

level shift = 0.100000

5037

8067

diis scale factor = 1.000000

5040

8070

5041

8071

keeping integrals in 114320 bytes of core

5042

8072

5043

The lowest eigenvalue of the overlap matrix was 2.230829e-02

5044

5045

5046

Reading Occupations from file30

8073

The lowest eigenvalue of the overlap matrix was 2.240977e-02

8074

8075

8076

Reading Occupations from checkpoint file.

5047

8077

5048

8078

Symmetry block: A1 A2 B1 B2

5049

8079

DOCC: 3 0 1 1

5053

8083

wrote 6516 integrals to file92

5054

8084

5055

8085

iter total energy delta E delta P diiser

5056

1 -76.0236135628 8.534608e+01 0.000000e+00 0.000000e+00

5057

2 -76.0236138624 2.996225e-07 8.299976e-06 2.026253e-04

5058

3 -76.0236138896 2.719531e-08 2.677479e-06 9.983392e-05

5059

4 -76.0236138947 5.127674e-09 1.110015e-06 3.029853e-05

5060

5 -76.0236138953 5.479421e-10 5.119186e-07 9.926862e-06

5061

6 -76.0236138953 2.377476e-11 1.244157e-07 1.888328e-06

5062

7 -76.0236138953 1.222134e-12 3.005397e-08 3.446165e-07

8086

1 -76.0235756865 8.531810e+01 0.000000e+00 0.000000e+00

8087

2 -76.0235857082 1.002177e-05 5.111888e-05 1.249423e-03

8088

3 -76.0235866940 9.857655e-07 1.675343e-05 5.769510e-04

8089

4 -76.0235869023 2.082587e-07 7.376028e-06 1.946538e-04

8090

5 -76.0235869186 1.637873e-08 2.821283e-06 5.038651e-05

8091

6 -76.0235869196 9.370353e-10 8.188102e-07 1.152395e-05

8092

7 -76.0235869196 3.301182e-11 1.531410e-07 1.630265e-06

8093

8 -76.0235869196 6.110668e-13 1.369275e-08 2.487679e-07

5063

8094

5064

8095

Correcting phases of orbitals.

5065

8096

5066

8097

Orbital energies (a.u.):

5067

8098

5068

8099

Doubly occupied orbitals

5069

1A1 -20.557390 2A1 -1.346087 1B2 -0.713509

5070

3A1 -0.568148 1B1 -0.497551

8100

1A1 -20.557881 2A1 -1.344567 1B2 -0.711974

8101

3A1 -0.567603 1B1 -0.497326

5071

8102

5072

8103

5073

8104

Unoccupied orbitals

5074

4A1 0.215185 2B2 0.308262 3B2 1.016575

5075

5A1 1.092475 6A1 1.134440 2B1 1.169006

5076

4B2 1.295487 7A1 1.411534 1A2 1.802425

5077

8A1 1.829508 3B1 1.931433 5B2 2.581768

5078

9A1 2.587875 6B2 2.840191 4B1 2.996636

5079

2A2 3.005545 10A1 3.405184 11A1 3.744026

5080

7B2 3.943939 12A1 4.127837

5081

5082

5083

SCF total energy = -76.023613895283

5084

kinetic energy = 75.861686827269

5085

nuc. attr. energy = -199.188485230011

5086

elec. rep. energy = 47.303184507458

5087

potential energy = -151.885300722553

5088

virial theorem = 1.997870042481

8105

4A1 0.214590 2B2 0.307555 3B2 1.015273

8106

5A1 1.090261 6A1 1.133938 2B1 1.169086

8107

4B2 1.295353 7A1 1.410956 1A2 1.801967

8108

8A1 1.829504 3B1 1.931277 5B2 2.578190

8109

9A1 2.583997 6B2 2.834231 4B1 2.993027

8110

2A2 3.002237 10A1 3.399652 11A1 3.737302

8111

7B2 3.938873 12A1 4.125394

8112

8113

8114

SCF total energy = -76.023586919603

8115

kinetic energy = 75.850100819909

8116

nuc. attr. energy = -199.127619559797

8117

elec. rep. energy = 47.253931820284

8118

potential energy = -151.873687739512

8119

virial theorem = 1.997717996391

5089

8120

wavefunction norm = 1.000000000000

5090

8121

******************************************************************************

5091

tstop called on boromir.chem

5092

Sat Aug 30 12:39:06 2003

8122

tstop called on mac4704.local

8123

Fri Apr 6 12:59:13 2007

5093

8124

5094

user time = 0.01 seconds = 0.00 minutes

5095

system time = 0.00 seconds = 0.00 minutes

8125

user time = 0.02 seconds = 0.00 minutes

8126

system time = 0.02 seconds = 0.00 minutes

5096

8127

total time = 0 seconds = 0.00 minutes

5097

8128

5098

8129

******* OPTKING: --energy_save

5099

8130

5100

8131

Cartesian geometry and possibly gradient in a.u. with masses

5101

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1201563391

5102

1.0 1.00782503 0.0000000000 1.4240775073 0.9534841488

5103

1.0 1.00782503 0.0000000000 -1.4240775073 0.9534841488

8132

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1204911033

8133

1.0 1.00782503 0.0000000000 1.4285277038 0.9561406241

8134

1.0 1.00782503 0.0000000000 -1.4285277038 0.9561406241

5104

8135

5105

8136

Simple Internal Coordinates and Values

5106

8137

Stretches

5107

(1 1 2) (0.94376216)

5108

(2 1 3) (0.94376216)

8138

(1 1 2) (0.94659549)

8139

(2 1 3) (0.94659549)

5109

8140

Bends

5110

(3 2 1 3) (105.97325928)

8141

(3 2 1 3) (105.99187102)

5111

8142

Saving energy.

8143

Energy written: -76.0235869196

8144

Deleting CC binary files

5112

8145

5113

8146

******** OPTKING execution completed ********

5114

8147

5115

8148

5116

8149

******* OPTKING: --disp_load

8150

Reading symmetry information from root area of checkpoint.

8151

8152

Setting chkpt prefix to irrep A1 .

5117

8153

5118

8154

** Geometry for displacement 2 sent to chkpt. **

5119

8155

8156

1 2 3

8157

8158

1 0.0000000 -0.0000000 -0.1196555

8159

2 0.0000000 1.4174733 0.9495094

8160

3 0.0000000 -1.4174733 0.9495094

8161

5120

8162

******** OPTKING execution completed ********

5121

8163

5122

8164

******************************************************************************

5123

tstart called on boromir.chem

5124

Sat Aug 30 12:39:06 2003

8165

tstart called on mac4704.local

8166

Fri Apr 6 12:59:13 2007

8167

8168

8169

-Geometry before Center-of-Mass shift (a.u.):

8170

Center X Y Z

8171

------------ ----------------- ----------------- -----------------

8172

OXYGEN 0.000000000000 -0.000000000000 -0.119655453946

8173

HYDROGEN 0.000000000000 1.417473293203 0.949509443095

8174

HYDROGEN 0.000000000000 -1.417473293203 0.949509443095

8175

8176

8177

-Rotational constants (cm-1) :

8178

A = 29.41949 B = 14.86447 C = 9.87502

8179

It is an asymmetric top.

8180

8181

-Geometry after Center-of-Mass shift and reorientation (a.u.):

8182

Center X Y Z

8183

------------ ----------------- ----------------- -----------------

8184

OXYGEN 0.000000000000 0.000000000000 -0.119655453946

8185

HYDROGEN 0.000000000000 1.417473293203 0.949509443095

8186

HYDROGEN 0.000000000000 -1.417473293203 0.949509443095

8187

8188

8189

-SYMMETRY INFORMATION:

8190

Computational point group is C2v

8191

Number of irr. rep. = 4

8192

Number of atoms = 3

8193

Number of unique atoms = 2

8194

8195

8196

-BASIS SETS:

8197

8198

-Basis set on unique center 1:

8199

( (S ( 5484.67166000 0.00183107)

8200

( 825.23494600 0.01395017)

8201

( 188.04695800 0.06844508)

8202

( 52.96450000 0.23271434)

8203

( 16.89757040 0.47019290)

8204

( 5.79963534 0.35852085) )

8205

(S ( 15.53961625 -0.11077755)

8206

( 3.59993359 -0.14802626)

8207

( 1.01376175 1.13076701) )

8208

(S ( 0.27000582 1.00000000) )

8209

(P ( 15.53961625 0.07087427)

8210

( 3.59993359 0.33975284)

8211

( 1.01376175 0.72715858) )

8212

(P ( 0.27000582 1.00000000) )

8213

(D ( 0.80000000 1.00000000) )

8214

)

8215

8216

-Basis set on unique center 2:

8217

( (S ( 18.73113696 0.03349460)

8218

( 2.82539437 0.23472695)

8219

( 0.64012169 0.81375733) )

8220

(S ( 0.16127776 1.00000000) )

8221

(P ( 1.10000000 1.00000000) )

8222

)

8223

8224

8225

-BASIS SET INFORMATION:

8226

Total number of shells = 12

8227

Number of primitives = 20

8228

Number of AO = 25

8229

Number of SO = 25

8230

8231

Irrep Number of SO

8232

----- ------------

8233

1 12

8234

2 2

8235

3 4

8236

4 7

8237

8238

8239

-Unique atoms in the canonical coordinate system (a.u.):

8240

Center X Y Z

8241

------------ ----------------- ----------------- -----------------

8242

OXYGEN 0.000000000000 0.000000000000 -0.119655453946

8243

HYDROGEN 0.000000000000 1.417473293203 0.949509443095

8244

8245

8246

-Geometry in the canonical coordinate system (a.u.):

8247

Center X Y Z

8248

------------ ----------------- ----------------- -----------------

8249

OXYGEN 0.000000000000 0.000000000000 -0.119655453946

8250

HYDROGEN 0.000000000000 1.417473293203 0.949509443095

8251

HYDROGEN 0.000000000000 -1.417473293203 0.949509443095

8252

8253

8254

-Geometry in the canonical coordinate system (Angstrom):

8255

Center X Y Z

8256

------------ ----------------- ----------------- -----------------

8257

OXYGEN 0.000000000000 0.000000000000 -0.063318943947

8258

HYDROGEN 0.000000000000 0.750094617828 0.502458794996

8259

HYDROGEN 0.000000000000 -0.750094617828 0.502458794996

8260

8261

8262

-Geometry in the reference coordinate system (a.u.):

8263

Center X Y Z

8264

------------ ----------------- ----------------- -----------------

8265

OXYGEN 0.000000000000 0.000000000000 -0.119655453946

8266

HYDROGEN 0.000000000000 1.417473293203 0.949509443095

8267

HYDROGEN 0.000000000000 -1.417473293203 0.949509443095

8268

8269

8270

--------------------------------------------------------------------------

8271

8272

Nuclear Repulsion Energy (a.u.) = 9.364366612425

8273

8274

-The Interatomic Distances in angstroms:

8275

8276

1 2 3

8277

8278

1 0.0000000

8279

2 0.9395458 0.0000000

8280

3 0.9395458 1.5001892 0.0000000

8281

8282

Note: To print *all* bond angles, out-of-plane

8283

angles, and torsion angles set print = 3

8284

8285

8286

******************************************************************************

8287

tstop called on mac4704.local

8288

Fri Apr 6 12:59:13 2007

8289

8290

user time = 0.12 seconds = 0.00 minutes

8291

system time = 0.02 seconds = 0.00 minutes

8292

total time = 0 seconds = 0.00 minutes

8293

******************************************************************************

8294

tstart called on mac4704.local

8295

Fri Apr 6 12:59:13 2007

5125

8296

5126

8297

--------------------------------------------

5127

8298

CINTS: An integrals program written in C

5137

8308

LIBINT's real type length = 64 bit

5138

8309

5139

8310

-CALCULATION CONSTANTS:

5140

Label = 6-31G** SCF H2O

8311

Label = 6-31G** SCF H2O

5141

8312

Number of atoms = 3

5142

8313

Number of atomic orbitals = 25

5143

8314

Number of symmetry orbitals = 25

5144

8315

Maximum AM in the basis = 2

5145

8316

5146

8317

-SYMMETRY INFORMATION;

5147

Computational point group = C2v

8318

Computational point group = C2v

5148

8319

Number of irreps = 4

8320

5149

8321

Wrote 13617 two-electron integrals to IWL file 33

5150

8322

5151

8323

******************************************************************************

5152

tstop called on boromir.chem

5153

Sat Aug 30 12:39:06 2003

8324

tstop called on mac4704.local

8325

Fri Apr 6 12:59:13 2007

5154

8326

5155

user time = 0.04 seconds = 0.00 minutes

5156

system time = 0.00 seconds = 0.00 minutes

8327

user time = 0.05 seconds = 0.00 minutes

8328

system time = 0.02 seconds = 0.00 minutes

5157

8329

total time = 0 seconds = 0.00 minutes

5158

8330

******************************************************************************

5159

tstart called on boromir.chem

5160

Sat Aug 30 12:39:06 2003

8331

tstart called on mac4704.local

8332

Fri Apr 6 12:59:13 2007

5161

8333

5162

8334

5163

8335

------------------------------------------

5171

8343

I think the multiplicity is 1.

5172

8344

If this is wrong, please specify the MULTP keyword

5173

8345

5174

label = 6-31G** SCF H2O

8346

label = 6-31G** SCF H2O

5175

8347

wfn = SCF

5176

8348

reference = RHF

5177

8349

multiplicity = 1

5182

8354

maxiter = 40

5183

8355

guess = AUTO

5184

8356

5185

nuclear repulsion energy 9.3364394146209

8357

nuclear repulsion energy 9.3643666124253

5186

8358

5187

8359

using old vector from file30 as initial guess

5188

energy from old vector: -76.02361390

8360

energy from old vector: -76.02358692

5189

8361

5190

8362

level shift = 0.100000

5191

8363

diis scale factor = 1.000000

5194

8366

5195

8367

keeping integrals in 114320 bytes of core

5196

8368

5197

The lowest eigenvalue of the overlap matrix was 2.225782e-02

5198

5199

5200

Reading Occupations from file30

8369

The lowest eigenvalue of the overlap matrix was 2.215743e-02

8370

8371

8372

Reading Occupations from checkpoint file.

5201

8373

5202

8374

Symmetry block: A1 A2 B1 B2

5203

8375

DOCC: 3 0 1 1

5207

8379

wrote 6516 integrals to file92

5208

8380

5209

8381

iter total energy delta E delta P diiser

5210

1 -76.0236125648 8.536005e+01 0.000000e+00 0.000000e+00

5211

2 -76.0236137637 1.198970e-06 1.660507e-05 4.060260e-04

5212

3 -76.0236138725 1.087812e-07 5.358071e-06 1.997053e-04

5213

4 -76.0236138930 2.047781e-08 2.217112e-06 6.062535e-05

5214

5 -76.0236138952 2.184080e-09 1.022972e-06 1.979733e-05

5215

6 -76.0236138953 9.468692e-11 2.485640e-07 3.770023e-06

5216

7 -76.0236138953 4.874323e-12 5.991672e-08 6.896951e-07

8382

1 -76.0235536795 8.538792e+01 0.000000e+00 0.000000e+00

8383

2 -76.0235836315 2.995202e-05 8.301357e-05 2.037538e-03

8384

3 -76.0235863242 2.692651e-06 2.770084e-05 9.994811e-04

8385

4 -76.0235868728 5.486378e-07 1.134595e-05 3.235893e-04

8386

5 -76.0235869166 4.382692e-08 4.484063e-06 8.493774e-05

8387

6 -76.0235869195 2.905026e-09 1.460665e-06 2.054699e-05

8388

7 -76.0235869196 8.763834e-11 2.505114e-07 3.160855e-06

8389

8 -76.0235869196 1.563194e-12 2.232632e-08 3.981553e-07

5217

8390

5218

8391

Correcting phases of orbitals.

5219

8392

5220

8393

Orbital energies (a.u.):

5221

8394

5222

8395

Doubly occupied orbitals

5223

1A1 -20.557145 2A1 -1.346847 1B2 -0.714276

5224

3A1 -0.568419 1B1 -0.497663

8396

1A1 -20.556657 2A1 -1.348368 1B2 -0.715808

8397

3A1 -0.568956 1B1 -0.497889

5225

8398

5226

8399

5227

8400

Unoccupied orbitals

5228

4A1 0.215479 2B2 0.308612 3B2 1.017228

5229

5A1 1.093549 6A1 1.134724 2B1 1.168964

5230

4B2 1.295561 7A1 1.411821 1A2 1.802658

5231

8A1 1.829517 3B1 1.931516 5B2 2.583557

5232

9A1 2.589803 6B2 2.843155 4B1 2.998431

5233

2A2 3.007193 10A1 3.407933 11A1 3.747392

5234

7B2 3.946504 12A1 4.129089

5235

5236

5237

SCF total energy = -76.023613895286

5238

kinetic energy = 75.867493941913

5239

nuc. attr. energy = -199.218898303981

5240

elec. rep. energy = 47.327790466783

5241

potential energy = -151.891107837198

5242

virial theorem = 1.997946428151

8401

4A1 0.216062 2B2 0.309305 3B2 1.018537

8402

5A1 1.095627 6A1 1.135363 2B1 1.168877

8403

4B2 1.295724 7A1 1.412390 1A2 1.803129

8404

8A1 1.829547 3B1 1.931690 5B2 2.587139

8405

9A1 2.593638 6B2 2.849051 4B1 3.002003

8406

2A2 3.010480 10A1 3.413395 11A1 3.754128

8407

7B2 3.951699 12A1 4.131655

8408

8409

8410

SCF total energy = -76.023586919613

8411

kinetic energy = 75.879138264385

8412

nuc. attr. energy = -199.279687283884

8413

elec. rep. energy = 47.376962099886

8414

potential energy = -151.902725183998

8415

virial theorem = 1.998099949488

5243

8416

wavefunction norm = 1.000000000000

5244

8417

******************************************************************************

5245

tstop called on boromir.chem

5246

Sat Aug 30 12:39:06 2003

8418

tstop called on mac4704.local

8419

Fri Apr 6 12:59:13 2007

5247

8420

5248

user time = 0.01 seconds = 0.00 minutes

5249

system time = 0.00 seconds = 0.00 minutes

8421

user time = 0.02 seconds = 0.00 minutes

8422

system time = 0.02 seconds = 0.00 minutes

5250

8423

total time = 0 seconds = 0.00 minutes

5251

8424

5252

8425

******* OPTKING: --energy_save

5253

8426

5254

8427

Cartesian geometry and possibly gradient in a.u. with masses

5255

8.0 15.99491462 0.0000000000 0.0000000000 -0.1199892074

5256

1.0 1.00782503 0.0000000000 1.4218666367 0.9521578976

5257

1.0 1.00782503 0.0000000000 -1.4218666367 0.9521578976

8428

8.0 15.99491462 0.0000000000 0.0000000000 -0.1196554539

8429

1.0 1.00782503 0.0000000000 1.4174732932 0.9495094431

8430

1.0 1.00782503 0.0000000000 -1.4174732932 0.9495094431

5258

8431

5259

8432

Simple Internal Coordinates and Values

5260

8433

Stretches

5261

(1 1 2) (0.94235223)

5262

(2 1 3) (0.94235223)

8434

(1 1 2) (0.93954584)

8435

(2 1 3) (0.93954584)

5263

8436

Bends

5264

(3 2 1 3) (105.96434772)

8437

(3 2 1 3) (105.94731322)

5265

8438

Saving energy.

8439

Energy written: -76.0235869196

8440

Deleting CC binary files

5266

8441

5267

8442

******** OPTKING execution completed ********

5268

8443

5269

8444

5270

8445

******* OPTKING: --disp_load

8446

Reading symmetry information from root area of checkpoint.

8447

8448

Setting chkpt prefix to irrep A1 .

5271

8449

5272

8450

** Geometry for displacement 3 sent to chkpt. **

5273

8451

8452

1 2 3

8453

8454

1 0.0000000 0.0000000 -0.1205051

8455

2 0.0000000 1.4207353 0.9562515

8456

3 0.0000000 -1.4207353 0.9562515

8457

5274

8458

******** OPTKING execution completed ********

5275

8459

5276

8460

******************************************************************************

5277

tstart called on boromir.chem

5278

Sat Aug 30 12:39:06 2003

8461

tstart called on mac4704.local

8462

Fri Apr 6 12:59:14 2007

8463

8464

8465

-Geometry before Center-of-Mass shift (a.u.):

8466

Center X Y Z

8467

------------ ----------------- ----------------- -----------------

8468

OXYGEN 0.000000000000 0.000000000000 -0.120505077533

8469

HYDROGEN 0.000000000000 1.420735297269 0.956251514538

8470

HYDROGEN 0.000000000000 -1.420735297269 0.956251514538

8471

8472

8473

-Rotational constants (cm-1) :

8474

A = 29.00611 B = 14.79629 C = 9.79816

8475

It is an asymmetric top.

8476

8477

-Geometry after Center-of-Mass shift and reorientation (a.u.):

8478

Center X Y Z

8479

------------ ----------------- ----------------- -----------------

8480

OXYGEN 0.000000000000 -0.000000000000 -0.120505077533

8481

HYDROGEN 0.000000000000 1.420735297269 0.956251514538

8482

HYDROGEN 0.000000000000 -1.420735297269 0.956251514538

8483

8484

8485

-SYMMETRY INFORMATION:

8486

Computational point group is C2v

8487

Number of irr. rep. = 4

8488

Number of atoms = 3

8489

Number of unique atoms = 2

8490

8491

8492

-BASIS SETS:

8493

8494

-Basis set on unique center 1:

8495

( (S ( 5484.67166000 0.00183107)

8496

( 825.23494600 0.01395017)

8497

( 188.04695800 0.06844508)

8498

( 52.96450000 0.23271434)

8499

( 16.89757040 0.47019290)

8500

( 5.79963534 0.35852085) )

8501

(S ( 15.53961625 -0.11077755)

8502

( 3.59993359 -0.14802626)

8503

( 1.01376175 1.13076701) )

8504

(S ( 0.27000582 1.00000000) )

8505

(P ( 15.53961625 0.07087427)

8506

( 3.59993359 0.33975284)

8507

( 1.01376175 0.72715858) )

8508

(P ( 0.27000582 1.00000000) )

8509

(D ( 0.80000000 1.00000000) )

8510

)

8511

8512

-Basis set on unique center 2:

8513

( (S ( 18.73113696 0.03349460)

8514

( 2.82539437 0.23472695)

8515

( 0.64012169 0.81375733) )

8516

(S ( 0.16127776 1.00000000) )

8517

(P ( 1.10000000 1.00000000) )

8518

)

8519

8520

8521

-BASIS SET INFORMATION:

8522

Total number of shells = 12

8523

Number of primitives = 20

8524

Number of AO = 25

8525

Number of SO = 25

8526

8527

Irrep Number of SO

8528

----- ------------

8529

1 12

8530

2 2

8531

3 4

8532

4 7

8533

8534

8535

-Unique atoms in the canonical coordinate system (a.u.):

8536

Center X Y Z

8537

------------ ----------------- ----------------- -----------------

8538

OXYGEN 0.000000000000 -0.000000000000 -0.120505077533

8539

HYDROGEN 0.000000000000 1.420735297269 0.956251514538

8540

8541

8542

-Geometry in the canonical coordinate system (a.u.):

8543

Center X Y Z

8544

------------ ----------------- ----------------- -----------------

8545

OXYGEN 0.000000000000 -0.000000000000 -0.120505077533

8546

HYDROGEN 0.000000000000 1.420735297269 0.956251514538

8547

HYDROGEN 0.000000000000 -1.420735297269 0.956251514538

8548

8549

8550

-Geometry in the canonical coordinate system (Angstrom):

8551

Center X Y Z

8552

------------ ----------------- ----------------- -----------------

8553

OXYGEN 0.000000000000 -0.000000000000 -0.063768545419

8554

HYDROGEN 0.000000000000 0.751820796166 0.506026545815

8555

HYDROGEN 0.000000000000 -0.751820796166 0.506026545815

8556

8557

8558

-Geometry in the reference coordinate system (a.u.):

8559

Center X Y Z

8560

------------ ----------------- ----------------- -----------------

8561

OXYGEN 0.000000000000 -0.000000000000 -0.120505077533

8562

HYDROGEN 0.000000000000 1.420735297269 0.956251514538

8563

HYDROGEN 0.000000000000 -1.420735297269 0.956251514538

8564

8565

8566

--------------------------------------------------------------------------

8567

8568

Nuclear Repulsion Energy (a.u.) = 9.327258062238

8569

8570

-The Interatomic Distances in angstroms:

8571

8572

1 2 3

8573

8574

1 0.0000000

8575

2 0.9433456 0.0000000

8576

3 0.9433456 1.5036416 0.0000000

8577

8578

Note: To print *all* bond angles, out-of-plane

8579

angles, and torsion angles set print = 3

8580

8581

8582

******************************************************************************

8583

tstop called on mac4704.local

8584

Fri Apr 6 12:59:14 2007

8585

8586

user time = 0.12 seconds = 0.00 minutes

8587

system time = 0.02 seconds = 0.00 minutes

8588

total time = 0 seconds = 0.00 minutes

8589

******************************************************************************

8590

tstart called on mac4704.local

8591

Fri Apr 6 12:59:14 2007

5279

8592

5280

8593

--------------------------------------------

5281

8594

CINTS: An integrals program written in C

5291

8604

LIBINT's real type length = 64 bit

5292

8605

5293

8606

-CALCULATION CONSTANTS:

5294

Label = 6-31G** SCF H2O

8607

Label = 6-31G** SCF H2O

5295

8608

Number of atoms = 3

5296

8609

Number of atomic orbitals = 25

5297

8610

Number of symmetry orbitals = 25

5298

8611

Maximum AM in the basis = 2

5299

8612

5300

8613

-SYMMETRY INFORMATION;

5301

Computational point group = C2v

8614

Computational point group = C2v

5302

8615

Number of irreps = 4

8616

5303

8617

Wrote 13617 two-electron integrals to IWL file 33

5304

8618

5305

8619

******************************************************************************

5306

tstop called on boromir.chem

5307

Sat Aug 30 12:39:06 2003

8620

tstop called on mac4704.local

8621

Fri Apr 6 12:59:14 2007

5308

8622

5309

user time = 0.04 seconds = 0.00 minutes

5310

system time = 0.01 seconds = 0.00 minutes

8623

user time = 0.05 seconds = 0.00 minutes

8624

system time = 0.02 seconds = 0.00 minutes

5311

8625

total time = 0 seconds = 0.00 minutes

5312

8626

******************************************************************************

5313

tstart called on boromir.chem

5314

Sat Aug 30 12:39:06 2003

8627

tstart called on mac4704.local

8628

Fri Apr 6 12:59:14 2007

5315

8629

5316

8630

5317

8631

------------------------------------------

5325

8639

I think the multiplicity is 1.

5326

8640

If this is wrong, please specify the MULTP keyword

5327

8641

5328

label = 6-31G** SCF H2O

8642

label = 6-31G** SCF H2O

5329

8643

wfn = SCF

5330

8644

reference = RHF

5331

8645

multiplicity = 1

5336

8650

maxiter = 40

5337

8651

guess = AUTO

5338

8652

5339

nuclear repulsion energy 9.3290380016582

8653

nuclear repulsion energy 9.3272580622382

5340

8654

5341

8655

using old vector from file30 as initial guess

5342

energy from old vector: -76.02361390

8656

energy from old vector: -76.02358692

5343

8657

5344

8658

level shift = 0.100000

5345

8659

diis scale factor = 1.000000

5348

8662

5349

8663

keeping integrals in 114320 bytes of core

5350

8664

5351

The lowest eigenvalue of the overlap matrix was 2.228368e-02

5352

5353

5354

Reading Occupations from file30

8665

The lowest eigenvalue of the overlap matrix was 2.228675e-02

8666

8667

8668

Reading Occupations from checkpoint file.

5355

8669

5356

8670

Symmetry block: A1 A2 B1 B2

5357

8671

DOCC: 3 0 1 1

5361

8675

wrote 6516 integrals to file92

5362

8676

5363

8677

iter total energy delta E delta P diiser

5364

1 -76.0236144779 8.535265e+01 0.000000e+00 0.000000e+00

5365

2 -76.0236148815 4.036236e-07 1.027134e-05 2.509549e-04

5366

3 -76.0236149213 3.981862e-08 3.286728e-06 1.156489e-04

5367

4 -76.0236149292 7.859839e-09 1.409488e-06 3.747421e-05

5368

5 -76.0236149301 9.155627e-10 6.902841e-07 1.245325e-05

5369

6 -76.0236149301 2.812328e-11 1.336756e-07 2.036898e-06

5370

7 -76.0236149301 1.847411e-12 3.699866e-08 3.835055e-07

8678

1 -76.0236014550 8.535086e+01 0.000000e+00 0.000000e+00

8679

2 -76.0236115719 1.011697e-05 5.144595e-05 1.253127e-03

8680

3 -76.0236125638 9.918174e-07 1.681346e-05 5.786424e-04

8681

4 -76.0236127720 2.082631e-07 7.372829e-06 1.952674e-04

8682

5 -76.0236127882 1.622473e-08 2.804798e-06 5.019432e-05

8683

6 -76.0236127892 9.312231e-10 8.167075e-07 1.152159e-05

8684

7 -76.0236127892 3.237233e-11 1.519003e-07 1.681561e-06

8685

8 -76.0236127892 6.394885e-13 1.345902e-08 2.448530e-07

5371

8686

5372

8687

Correcting phases of orbitals.

5373

8688

5374

8689

Orbital energies (a.u.):

5375

8690

5376

8691

Doubly occupied orbitals

5377

1A1 -20.557310 2A1 -1.346488 1B2 -0.713755

5378

3A1 -0.568392 1B1 -0.497626

8692

1A1 -20.557482 2A1 -1.346566 1B2 -0.713199

8693

3A1 -0.568819 1B1 -0.497700

5379

8694

5380

8695

5381

8696

Unoccupied orbitals

5382

4A1 0.215312 2B2 0.308422 3B2 1.016637

5383

5A1 1.093138 6A1 1.134608 2B1 1.168970

5384

4B2 1.295514 7A1 1.411859 1A2 1.802655

5385

8A1 1.829070 3B1 1.931273 5B2 2.583042

5386

9A1 2.588820 6B2 2.841393 4B1 2.997883

5387

2A2 3.005936 10A1 3.406433 11A1 3.745478

5388

7B2 3.945338 12A1 4.128081

5389

5390

5391

SCF total energy = -76.023614930123

5392

kinetic energy = 75.864461992450

5393

nuc. attr. energy = -199.202625903827

5394

elec. rep. energy = 47.314548981255

5395

potential energy = -151.888076922573

5396

virial theorem = 1.997906532887

8697

4A1 0.215227 2B2 0.308357 3B2 1.015581

8698

5A1 1.093607 6A1 1.134729 2B1 1.168912

8699

4B2 1.295476 7A1 1.412591 1A2 1.803106

8700

8A1 1.827306 3B1 1.930471 5B2 2.584529

8701

9A1 2.588723 6B2 2.840272 4B1 2.999254

8702

2A2 3.004197 10A1 3.405872 11A1 3.744542

8703

7B2 3.945793 12A1 4.126572

8704

8705

8706

SCF total energy = -76.023612789211

8707

kinetic energy = 75.863904655598

8708

nuc. attr. energy = -199.198112673353

8709

elec. rep. energy = 47.310595228544

8710

potential energy = -151.887517444809

8711

virial theorem = 1.997899229887

5397

8712

wavefunction norm = 1.000000000000

5398

8713

******************************************************************************

5399

tstop called on boromir.chem

5400

Sat Aug 30 12:39:06 2003

8714

tstop called on mac4704.local

8715

Fri Apr 6 12:59:14 2007

5401

8716

5402

user time = 0.01 seconds = 0.00 minutes

5403

system time = 0.01 seconds = 0.00 minutes

8717

user time = 0.02 seconds = 0.00 minutes

8718

system time = 0.02 seconds = 0.00 minutes

5404

8719

total time = 0 seconds = 0.00 minutes

5405

8720

5406

8721

******* OPTKING: --energy_save

5407

8722

5408

8723

Cartesian geometry and possibly gradient in a.u. with masses

5409

8.0 15.99491462 0.0000000000 0.0000000000 -0.1201591539

5410

1.0 1.00782503 0.0000000000 1.4225199862 0.9535064852

5411

1.0 1.00782503 0.0000000000 -1.4225199862 0.9535064852

8724

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1205050775

8725

1.0 1.00782503 0.0000000000 1.4207352973 0.9562515145

8726

1.0 1.00782503 0.0000000000 -1.4207352973 0.9562515145

5412

8727

5413

8728

Simple Internal Coordinates and Values

5414

8729

Stretches

5415

(1 1 2) (0.94311219)

5416

(2 1 3) (0.94311219)

8730

(1 1 2) (0.94334562)

8731

(2 1 3) (0.94334562)

5417

8732

Bends

5418

(3 2 1 3) (105.91168124)

8733

(3 2 1 3) (105.68398083)

5419

8734

Saving energy.

8735

Energy written: -76.0236127892

8736

Deleting CC binary files

5420

8737

5421

8738

******** OPTKING execution completed ********

5422

8739

5423

8740

5424

8741

******* OPTKING: --disp_load

8742

Reading symmetry information from root area of checkpoint.

8743

8744

Setting chkpt prefix to irrep A1 .

5425

8745

5426

8746

** Geometry for displacement 4 sent to chkpt. **

5427

8747

8748

1 2 3

8749

8750

1 0.0000000 -0.0000000 -0.1196412

8751

2 0.0000000 1.4252538 0.9493963

8752

3 0.0000000 -1.4252538 0.9493963

8753

5428

8754

******** OPTKING execution completed ********

5429

8755

5430

8756

******************************************************************************

5431

tstart called on boromir.chem

5432

Sat Aug 30 12:39:06 2003

8757

tstart called on mac4704.local

8758

Fri Apr 6 12:59:14 2007

8759

8760

8761

-Geometry before Center-of-Mass shift (a.u.):

8762

Center X Y Z

8763

------------ ----------------- ----------------- -----------------

8764

OXYGEN 0.000000000000 -0.000000000000 -0.119641201258

8765

HYDROGEN 0.000000000000 1.425253794994 0.949396342842

8766

HYDROGEN 0.000000000000 -1.425253794994 0.949396342842

8767

8768

8769

-Rotational constants (cm-1) :

8770

A = 29.42650 B = 14.70262 C = 9.80411

8771

It is an asymmetric top.

8772

8773

-Geometry after Center-of-Mass shift and reorientation (a.u.):

8774

Center X Y Z

8775

------------ ----------------- ----------------- -----------------

8776

OXYGEN 0.000000000000 -0.000000000000 -0.119641201258

8777

HYDROGEN 0.000000000000 1.425253794994 0.949396342842

8778

HYDROGEN 0.000000000000 -1.425253794994 0.949396342842

8779

8780

8781

-SYMMETRY INFORMATION:

8782

Computational point group is C2v

8783

Number of irr. rep. = 4

8784

Number of atoms = 3

8785

Number of unique atoms = 2

8786

8787

8788

-BASIS SETS:

8789

8790

-Basis set on unique center 1:

8791

( (S ( 5484.67166000 0.00183107)

8792

( 825.23494600 0.01395017)

8793

( 188.04695800 0.06844508)

8794

( 52.96450000 0.23271434)

8795

( 16.89757040 0.47019290)

8796

( 5.79963534 0.35852085) )

8797

(S ( 15.53961625 -0.11077755)

8798

( 3.59993359 -0.14802626)

8799

( 1.01376175 1.13076701) )

8800

(S ( 0.27000582 1.00000000) )

8801

(P ( 15.53961625 0.07087427)

8802

( 3.59993359 0.33975284)

8803

( 1.01376175 0.72715858) )

8804

(P ( 0.27000582 1.00000000) )

8805

(D ( 0.80000000 1.00000000) )

8806

)

8807

8808

-Basis set on unique center 2:

8809

( (S ( 18.73113696 0.03349460)

8810

( 2.82539437 0.23472695)

8811

( 0.64012169 0.81375733) )

8812

(S ( 0.16127776 1.00000000) )

8813

(P ( 1.10000000 1.00000000) )

8814

)

8815

8816

8817

-BASIS SET INFORMATION:

8818

Total number of shells = 12

8819

Number of primitives = 20

8820

Number of AO = 25

8821

Number of SO = 25

8822

8823

Irrep Number of SO

8824

----- ------------

8825

1 12

8826

2 2

8827

3 4

8828

4 7

8829

8830

8831

-Unique atoms in the canonical coordinate system (a.u.):

8832

Center X Y Z

8833

------------ ----------------- ----------------- -----------------

8834

OXYGEN 0.000000000000 -0.000000000000 -0.119641201258

8835

HYDROGEN 0.000000000000 1.425253794994 0.949396342842

8836

8837

8838

-Geometry in the canonical coordinate system (a.u.):

8839

Center X Y Z

8840

------------ ----------------- ----------------- -----------------

8841

OXYGEN 0.000000000000 -0.000000000000 -0.119641201258

8842

HYDROGEN 0.000000000000 1.425253794994 0.949396342842

8843

HYDROGEN 0.000000000000 -1.425253794994 0.949396342842

8844

8845

8846

-Geometry in the canonical coordinate system (Angstrom):

8847

Center X Y Z

8848

------------ ----------------- ----------------- -----------------

8849

OXYGEN 0.000000000000 -0.000000000000 -0.063311401749

8850

HYDROGEN 0.000000000000 0.754211882362 0.502398944916

8851

HYDROGEN 0.000000000000 -0.754211882362 0.502398944916

8852

8853

8854

-Geometry in the reference coordinate system (a.u.):

8855

Center X Y Z

8856

------------ ----------------- ----------------- -----------------

8857

OXYGEN 0.000000000000 -0.000000000000 -0.119641201258

8858

HYDROGEN 0.000000000000 1.425253794994 0.949396342842

8859

HYDROGEN 0.000000000000 -1.425253794994 0.949396342842

8860

8861

8862

--------------------------------------------------------------------------

8863

8864

Nuclear Repulsion Energy (a.u.) = 9.331377363554

8865

8866

-The Interatomic Distances in angstroms:

8867

8868

1 2 3

8869

8870

1 0.0000000

8871

2 0.9427957 0.0000000

8872

3 0.9427957 1.5084238 0.0000000

8873

8874

Note: To print *all* bond angles, out-of-plane

8875

angles, and torsion angles set print = 3

8876

8877

8878

******************************************************************************

8879

tstop called on mac4704.local

8880

Fri Apr 6 12:59:14 2007

8881

8882

user time = 0.12 seconds = 0.00 minutes

8883

system time = 0.02 seconds = 0.00 minutes

8884

total time = 0 seconds = 0.00 minutes

8885

******************************************************************************

8886

tstart called on mac4704.local

8887

Fri Apr 6 12:59:14 2007

5433

8888

5434

8889

--------------------------------------------

5435

8890

CINTS: An integrals program written in C

5445

8900

LIBINT's real type length = 64 bit

5446

8901

5447

8902

-CALCULATION CONSTANTS:

5448

Label = 6-31G** SCF H2O

8903

Label = 6-31G** SCF H2O

5449

8904

Number of atoms = 3

5450

8905

Number of atomic orbitals = 25

5451

8906

Number of symmetry orbitals = 25

5452

8907

Maximum AM in the basis = 2

5453

8908

5454

8909

-SYMMETRY INFORMATION;

5455

Computational point group = C2v

8910

Computational point group = C2v

5456

8911

Number of irreps = 4

8912

5457

8913

Wrote 13617 two-electron integrals to IWL file 33

5458

8914

5459

8915

******************************************************************************

5460

tstop called on boromir.chem

5461

Sat Aug 30 12:39:06 2003

8916

tstop called on mac4704.local

8917

Fri Apr 6 12:59:14 2007

5462

8918

5463

8919

user time = 0.05 seconds = 0.00 minutes

5464

system time = 0.00 seconds = 0.00 minutes

8920

system time = 0.02 seconds = 0.00 minutes

5465

8921

total time = 0 seconds = 0.00 minutes

5466

8922

******************************************************************************

5467

tstart called on boromir.chem

5468

Sat Aug 30 12:39:06 2003

8923

tstart called on mac4704.local

8924

Fri Apr 6 12:59:14 2007

5469

8925

5470

8926

5471

8927

------------------------------------------

5479

8935

I think the multiplicity is 1.

5480

8936

If this is wrong, please specify the MULTP keyword

5481

8937

5482

label = 6-31G** SCF H2O

8938

label = 6-31G** SCF H2O

5483

8939

wfn = SCF

5484

8940

reference = RHF

5485

8941

multiplicity = 1

5490

8946

maxiter = 40

5491

8947

guess = AUTO

5492

8948

5493

nuclear repulsion energy 9.3298618861633

8949

nuclear repulsion energy 9.3313773635542

5494

8950

5495

8951

using old vector from file30 as initial guess

5496

energy from old vector: -76.02361493

8952

energy from old vector: -76.02361279

5497

8953

5498

8954

level shift = 0.100000

5499

8955

diis scale factor = 1.000000

5502

8958

5503

8959

keeping integrals in 114320 bytes of core

5504

8960

5505

The lowest eigenvalue of the overlap matrix was 2.228242e-02

5506

5507

5508

Reading Occupations from file30

8961

The lowest eigenvalue of the overlap matrix was 2.228043e-02

8962

8963

8964

Reading Occupations from checkpoint file.

5509

8965

5510

8966

Symmetry block: A1 A2 B1 B2

5511

8967

DOCC: 3 0 1 1

5515

8971

wrote 6516 integrals to file92

5516

8972

5517

8973

iter total energy delta E delta P diiser

5518

1 -76.0236147686 8.535348e+01 0.000000e+00 0.000000e+00

5519

2 -76.0236149190 1.503819e-07 7.203119e-06 1.633013e-04

5520

3 -76.0236149289 9.933999e-09 1.881528e-06 5.101374e-05

5521

4 -76.0236149299 1.014300e-09 4.703059e-07 1.465590e-05

5522

5 -76.0236149301 1.928839e-10 3.182290e-07 5.589797e-06

5523

6 -76.0236149301 5.428547e-12 6.203533e-08 8.163159e-07

8974

1 -76.0236087516 8.535499e+01 0.000000e+00 0.000000e+00

8975

2 -76.0236125102 3.758676e-06 3.601715e-05 8.160356e-04

8976

3 -76.0236127591 2.488664e-07 9.614201e-06 2.541184e-04

8977

4 -76.0236127856 2.652624e-08 2.489949e-06 7.245100e-05

8978

5 -76.0236127891 3.428937e-09 1.272400e-06 2.518503e-05

8979

6 -76.0236127892 1.455618e-10 3.433987e-07 4.482385e-06

8980

7 -76.0236127892 2.316369e-12 3.594446e-08 4.664790e-07

5524

8981

5525

8982

Correcting phases of orbitals.

5526

8983

5527

8984

Orbital energies (a.u.):

5528

8985

5529

8986

Doubly occupied orbitals

5530

1A1 -20.557225 2A1 -1.346445 1B2 -0.714030

5531

3A1 -0.568175 1B1 -0.497588

8987

1A1 -20.557058 2A1 -1.346351 1B2 -0.714572

8988

3A1 -0.567740 1B1 -0.497510

5532

8989

5533

8990

5534

8991

Unoccupied orbitals

5535

4A1 0.215352 2B2 0.308452 3B2 1.017166

5536

5A1 1.092889 6A1 1.134551 2B1 1.169000

5537

4B2 1.295533 7A1 1.411495 1A2 1.802428

5538

8A1 1.829953 3B1 1.931675 5B2 2.582280

5539

9A1 2.588858 6B2 2.841955 4B1 2.997184

5540

2A2 3.006802 10A1 3.406681 11A1 3.745938

5541

7B2 3.945097 12A1 4.128840

5542

5543

5544

SCF total energy = -76.023614930123

5545

kinetic energy = 75.864711805600

5546

nuc. attr. energy = -199.204736850995

5547

elec. rep. energy = 47.316410115272

5548

potential energy = -151.888326735723

5549

virial theorem = 1.997909818881

8992

4A1 0.215431 2B2 0.308510 3B2 1.018226

8993

5A1 1.092363 6A1 1.134442 2B1 1.169059

8994

4B2 1.295573 7A1 1.410769 1A2 1.801973

8995

8A1 1.831719 3B1 1.932480 5B2 2.580718

8996

9A1 2.588913 6B2 2.843082 4B1 2.995757

8997

2A2 3.008528 10A1 3.407113 11A1 3.746840

8998

7B2 3.944585 12A1 4.130368

8999

9000

9001

SCF total energy = -76.023612789211

9002

kinetic energy = 75.865155760717

9003

nuc. attr. energy = -199.208672492728

9004

elec. rep. energy = 47.319903942801

9005

potential energy = -151.888768549928

9006

virial theorem = 1.997915686684

5550

9007

wavefunction norm = 1.000000000000

5551

9008

******************************************************************************

5552

tstop called on boromir.chem

5553

Sat Aug 30 12:39:06 2003

9009

tstop called on mac4704.local

9010

Fri Apr 6 12:59:14 2007

5554

9011

5555

user time = 0.02 seconds = 0.00 minutes

5556

system time = 0.00 seconds = 0.00 minutes

9012

user time = 0.00 seconds = 0.00 minutes

9013

system time = 0.02 seconds = 0.00 minutes

5557

9014

total time = 0 seconds = 0.00 minutes

5558

9015

5559

9016

******* OPTKING: --energy_save

5560

9017

5561

9018

Cartesian geometry and possibly gradient in a.u. with masses

5562

8.0 15.99491462 0.0000000000 0.0000000000 -0.1199863814

5563

1.0 1.00782503 0.0000000000 1.4234236816 0.9521354728

5564

1.0 1.00782503 0.0000000000 -1.4234236816 0.9521354728

9019

8.0 15.99491462 0.0000000000 -0.0000000000 -0.1196412013

9020

1.0 1.00782503 0.0000000000 1.4252537950 0.9493963428

9021

1.0 1.00782503 0.0000000000 -1.4252537950 0.9493963428

5565

9022

5566

9023

Simple Internal Coordinates and Values

5567

9024

Stretches

5568

(1 1 2) (0.94300221)

5569

(2 1 3) (0.94300221)

9025

(1 1 2) (0.94279571)

9026

(2 1 3) (0.94279571)

5570

9027

Bends

5571

(3 2 1 3) (106.02592576)

9028

(3 2 1 3) (106.25520341)

5572

9029

Saving energy.

9030

Energy written: -76.0236127892

9031

Deleting CC binary files

9032

Last displacement done, resetting checkpoint prefix.

5573

9033

5574

9034

******** OPTKING execution completed ********

5575

9035

5577

9037

******* OPTKING: --grad_energy

5578

9038

5579

9039

Cartesian geometry and possibly gradient in a.u. with masses

5580

8.0 15.99491462 0.0000000000 0.0000000000 -0.1199863814

5581

1.0 1.00782503 0.0000000000 1.4234236816 0.9521354728

5582

1.0 1.00782503 0.0000000000 -1.4234236816 0.9521354728

9040

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200733966

9041

1.0 1.00782503 0.0000000000 1.4229997457 0.9528259699

9042

1.0 1.00782503 0.0000000000 -1.4229997457 0.9528259699

5583

9043

5584

9044

Simple Internal Coordinates and Values

5585

9045

Stretches

5586

(1 1 2) (0.94300221)

5587

(2 1 3) (0.94300221)

9046

(1 1 2) (0.94307067)

9047

(2 1 3) (0.94307067)

5588

9048

Bends

5589

(3 2 1 3) (106.02592576)

9049

(3 2 1 3) (105.96959212)

5590

9050

5591

9051

** Calculating file11.dat from energies. **

5592

9052

5596

9056

("A1 " (1 2 3)

5597

9057

(-0.05 -0.05 1.00))

5598

9058

)

5599

Displacement energies, Check for precision!

5600

-76.0236138953

5601

-76.0236138953

5602

-76.0236149301

5603

-76.0236149301

9059

Energies of displaced geometries. Check for precision!

9060

Coordinate 0: -76.0235869196 -76.0235869196

9061

Coordinate 1: -76.0236127892 -76.0236127892

9062

9063

Internal coordinate forces

9064

0.0000000042

9065

-0.0000000003

5604

9066

5605

9067

******** OPTKING execution completed ********

5606

9068

5610

9072

------------------------------------------------------

5611

9073

5612

9074

Cartesian geometry and possibly gradient in a.u. with masses

5613

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200727780

5614

1.0 1.00782503 0.0000000000 1.4229720419 0.9528210607

5615

1.0 1.00782503 0.0000000000 -1.4229720419 0.9528210607

9075

8.0 15.99491462 0.0000000000 0.0000000000 -0.1200733966

9076

1.0 1.00782503 0.0000000000 1.4229997457 0.9528259699

9077

1.0 1.00782503 0.0000000000 -1.4229997457 0.9528259699

5616

9078

-0.0000000000 -0.0000000000 -0.0000000003

5617

-0.0000000000 0.0000000004 0.0000000001

5618

-0.0000000000 -0.0000000004 0.0000000001

9079

-0.0000000000 0.0000000003 0.0000000002

9080

-0.0000000000 -0.0000000003 0.0000000002

9081

Searching for geometrical constraints...none found.

5619

9082

5620

9083

Simple Internal Coordinates and Values

5621

9084

Stretches

5622

(1 1 2) (0.94305720)

5623

(2 1 3) (0.94305720)

9085

(1 1 2) (0.94307067)

9086

(2 1 3) (0.94307067)

5624

9087

Bends

5625

(3 2 1 3) (105.96880350)

9088

(3 2 1 3) (105.96959212)

5626

9089

5627

9090

** Taking normal optimization step. **

5628

9091

5633

9096

(-0.05 -0.05 1.00))

5634

9097

)

5635

9098

5636

Current SCF energy before step -76.0236150193

9099

Current SCF energy before step -76.0236150188

5637

9100

5638

9101

Taking geometry step number 6

5639

9102

5640

BuB^t Determinant: 2.493039e+00

9103

BuB^t Determinant: 2.492968e+00

5641

9104

5642

9105

Force Constants read from PSIF_OPTKING

5643

9106

5646

9109

Scaling displacements by 1.000000

5647

9110

5648

9111

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad

5649

Value Force Displacement New Value

5650

1 -1.4734776372 0.0000000045 0.0000000005 -1.4734776367

5651

2 1.7401852713 -0.0000000004 -0.0000000008 1.7401852705

5652

MAX force: 0.0000000045 RMS force: 0.0000000032

9112

Value Force Displacement New Value

9113

1 -1.47349770 0.00000000 0.00000000 -1.47349769

9114

2 1.74019751 -0.00000000 -0.00000000 1.74019751

9115

MAX force: 0.0000000042 RMS force: 0.0000000030

5653

9116

5654

9117

MAX force is < 1.0e-05. Optimization is complete.

5655

Final SCF energy is -76.0236150193

9118

Final SCF energy is -76.0236150188

5656

9119

The Optimized geometry in a.u.

5657

( O 0.0000000000 0.0000000000 -0.1200727780 )

5658

( H 0.0000000000 1.4229720419 0.9528210607 )

5659

( H 0.0000000000 -1.4229720419 0.9528210607 )

9120

( O 0.0000000000 0.0000000000 -0.1200733966 )

9121

( H 0.0000000000 1.4229997457 0.9528259699 )

9122

( H 0.0000000000 -1.4229997457 0.9528259699 )

9123

zmat = (

9124

( O )

9125

( H 1 0.94307)

9126

( H 1 0.94307 2 105.96959)

9127

)

9128

zvars = (

9129

)

9130

5660

9131

5661

9132

******** OPTKING execution completed ********

5662

9133

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