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

Viewing changes to tests/scf-opt6/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-opt6/output.ref

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

tstart called on diadem.giga.net

Fri Apr 23 14:42:58 2004

tstart called on mac4704.local

Fri Apr 6 12:38:33 2007

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

WELCOME TO

PSI 3

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

LABEL = DZP SCF optimization of CO2

LABEL = DZP RHF optimization of CO2

SHOWNORM = 0

PUREAM = 0

PRINT_LVL = 1

Parsed basis sets from /home/users/crawdad/psi3/xeon/share/pbasis.dat

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

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

Center X Y Z

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

CARBON 0.000000000000 0.000000000000 0.000000000000

OXYGEN 0.000000000000 0.000000000000 2.078698587437

OXYGEN 0.072545534498 0.000000000000 -2.077432300422

OXYGEN 0.710956788806 0.000000000000 -1.953337723452

-Rotational constants (cm-1) :

A = 5241.54913 B = 0.43564 C = 0.43561

A = 52.94560 B = 0.44905 C = 0.44528

It is an asymmetric top.

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

Center X Y Z

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

CARBON 0.000000000000 -0.026381925226 0.000000000000

OXYGEN 2.078381991574 0.009896367383 0.000000000000

OXYGEN -2.078381991574 0.009896367383 0.000000000000

CARBON -0.000000000000 -0.262495218369 -0.000000000000

OXYGEN 2.047118485083 0.098467003258 0.000000000000

OXYGEN -2.047118485083 0.098467003258 0.000000000000

-SYMMETRY INFORMATION:

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

Center X Y Z

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

100

CARBON 0.000000000000 0.000000000000 -0.026381925226

101

OXYGEN 0.000000000000 2.078381991574 0.009896367383

100

CARBON -0.000000000000 -0.000000000000 -0.262495218369

101

OXYGEN 0.000000000000 2.047118485083 0.098467003258

102

103

104

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

105

Center X Y Z

106

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

107

CARBON 0.000000000000 0.000000000000 -0.026381925226

108

OXYGEN 0.000000000000 2.078381991574 0.009896367383

109

OXYGEN 0.000000000000 -2.078381991574 0.009896367383

107

CARBON -0.000000000000 -0.000000000000 -0.262495218369

108

OXYGEN 0.000000000000 2.047118485083 0.098467003258

109

OXYGEN 0.000000000000 -2.047118485083 0.098467003258

110

111

112

-Geometry in the canonical coordinate system (Angstrom):

113

Center X Y Z

114

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

115

CARBON 0.000000000000 0.000000000000 -0.013960714614

116

OXYGEN 0.000000000000 1.099832464672 0.005236932467

117

OXYGEN 0.000000000000 -1.099832464672 0.005236932467

115

CARBON -0.000000000000 -0.000000000000 -0.138906497532

116

OXYGEN 0.000000000000 1.083288528313 0.052106497902

117

OXYGEN 0.000000000000 -1.083288528313 0.052106497902

118

119

120

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

121

Center X Y Z

122

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

123

CARBON 0.000000000000 0.000000000000 -0.026381925226

124

OXYGEN 0.000000000000 2.078381991574 0.009896367383

125

OXYGEN 0.000000000000 -2.078381991574 0.009896367383

123

CARBON -0.000000000000 -0.000000000000 -0.262495218369

124

OXYGEN 0.000000000000 2.047118485083 0.098467003258

125

OXYGEN 0.000000000000 -2.047118485083 0.098467003258

126

127

128

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

129

130

Nuclear Repulsion Energy (a.u.) = 61.579333950115

130

Nuclear Repulsion Energy (a.u.) = 61.814470052046

131

132

-The Interatomic Distances in angstroms:

133

135

136

1 0.0000000

137

2 1.1000000 0.0000000

138

3 1.1000000 2.1996649 0.0000000

138

3 1.1000000 2.1665771 0.0000000

139

140

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

141

angles, and torsion angles set print = 3

142

143

144

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

145

tstop called on diadem.giga.net

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Fri Apr 23 14:42:58 2004

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tstop called on mac4704.local

146

Fri Apr 6 12:38:33 2007

147

148

user time = 0.05 seconds = 0.00 minutes

149

system time = 0.06 seconds = 0.00 minutes

148

user time = 0.12 seconds = 0.00 minutes

149

system time = 0.02 seconds = 0.00 minutes

150

total time = 0 seconds = 0.00 minutes

151

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

152

tstart called on diadem.giga.net

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Fri Apr 23 14:42:58 2004

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tstart called on mac4704.local

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Fri Apr 6 12:38:33 2007

154

155

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

156

CINTS: An integrals program written in C

166

LIBINT's real type length = 64 bit

167

168

-CALCULATION CONSTANTS:

169

Label = DZP SCF optimization of CO2

169

Label = DZP RHF optimization of CO2

170

Number of atoms = 3

171

Number of atomic orbitals = 48

172

Number of symmetry orbitals = 48

179

Wrote 167644 two-electron integrals to IWL file 33

180

181

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

182

tstop called on diadem.giga.net

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Fri Apr 23 14:42:58 2004

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tstop called on mac4704.local

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Fri Apr 6 12:38:33 2007

184

185

user time = 0.28 seconds = 0.00 minutes

186

system time = 0.15 seconds = 0.00 minutes

185

user time = 0.52 seconds = 0.01 minutes

186

system time = 0.05 seconds = 0.00 minutes

187

total time = 0 seconds = 0.00 minutes

188

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

189

tstart called on diadem.giga.net

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Fri Apr 23 14:42:58 2004

189

tstart called on mac4704.local

190

Fri Apr 6 12:38:33 2007

191

192

193

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

201

I think the multiplicity is 1.

202

If this is wrong, please specify the MULTP keyword

203

204

label = DZP SCF optimization of CO2

204

label = DZP RHF optimization of CO2

205

wfn = SCF

206

reference = RHF

207

multiplicity = 1

208

charge = 0

209

direct = false

210

dertype = FIRST

211

convergence = 13

211

convergence = 10

212

maxiter = 40

213

guess = AUTO

214

215

nuclear repulsion energy 61.5793339501155

215

nuclear repulsion energy 61.8144700520462

216

first run, so defaulting to core-hamiltonian guess

217

218

level shift = 0.100000

222

223

keeping integrals in 1245120 bytes of core

224

225

The lowest eigenvalue of the overlap matrix was 1.159062e-02

225

The lowest eigenvalue of the overlap matrix was 1.144531e-02

226

227

Using core guess to determine occupations

228

235

wrote 70135 integrals to file92

236

237

iter total energy delta E delta P diiser

238

1 -174.3734153496 2.359527e+02 0.000000e+00 0.000000e+00

239

2 -182.4576938164 8.084278e+00 2.798861e-02 1.469025e+00

240

3 -187.0941507465 4.636457e+00 1.973419e-02 6.912687e-01

241

4 -187.6566202990 5.624696e-01 2.041574e-03 2.723469e-01

242

5 -187.6642890602 7.668761e-03 5.719895e-04 3.006293e-02

243

6 -187.6647616599 4.725997e-04 1.431962e-04 8.622497e-03

244

7 -187.6647936928 3.203286e-05 6.727786e-05 2.052037e-03

245

8 -187.6647940303 3.375413e-07 4.709791e-06 2.022050e-04

246

9 -187.6647940360 5.632103e-09 4.774605e-07 3.382104e-05

247

10 -187.6647940362 1.956266e-10 7.776403e-08 4.707442e-06

248

11 -187.6647940362 5.314860e-12 1.527893e-08 9.089751e-07

249

12 -187.6647940362 1.136868e-13 1.656399e-09 1.413694e-07

250

13 -187.6647940362 2.842171e-14 1.874951e-10 6.092818e-09

251

14 -187.6647940362 0.000000e+00 4.733332e-11 1.692807e-09

252

15 -187.6647940362 0.000000e+00 9.769065e-12 6.493204e-10

253

16 -187.6647940362 -2.842171e-14 2.217042e-12 1.141657e-10

254

17 -187.6647940362 0.000000e+00 5.858696e-13 4.146348e-11

255

18 -187.6647940362 0.000000e+00 9.389836e-14 4.392154e-12

238

1 -174.5466869775 2.363612e+02 0.000000e+00 0.000000e+00

239

2 -182.3860359574 7.839349e+00 3.078085e-02 1.465478e+00

240

3 -187.0147048557 4.628669e+00 2.401511e-02 6.326432e-01

241

4 -187.6394535159 6.247487e-01 2.108917e-03 3.132438e-01

242

5 -187.6484261229 8.972607e-03 5.730794e-04 3.066566e-02

243

6 -187.6490266510 6.005281e-04 1.492733e-04 8.220660e-03

244

7 -187.6490786341 5.198313e-05 6.996817e-05 2.144478e-03

245

8 -187.6490802769 1.642815e-06 7.779015e-06 4.533130e-04

246

9 -187.6490803388 6.191931e-08 1.389650e-06 7.779054e-05

247

10 -187.6490803397 8.742234e-10 1.544572e-07 7.317092e-06

248

11 -187.6490803397 3.987566e-11 3.611555e-08 1.407497e-06

249

12 -187.6490803397 1.762146e-12 5.189436e-09 3.978227e-07

250

13 -187.6490803397 6.252776e-13 1.730510e-09 1.585362e-07

251

14 -187.6490803397 -1.136868e-13 9.048476e-10 4.460091e-08

252

15 -187.6490803397 -8.526513e-14 2.625884e-10 1.170005e-08

253

16 -187.6490803397 8.526513e-14 6.376193e-11 3.431419e-09

256

254

257

255

Orbital energies (a.u.):

258

256

259

257

Doubly occupied orbitals

260

1B2 -20.641250 1A1 -20.641220 2A1 -11.454700

261

3A1 -1.570473 2B2 -1.514811 4A1 -0.791298

262

3B2 -0.750607 1B1 -0.743956 5A1 -0.743942

263

1A2 -0.546630 4B2 -0.546598

258

1B2 -20.638742 1A1 -20.638706 2A1 -11.454095

259

3A1 -1.573003 2B2 -1.507302 4A1 -0.790960

260

3B2 -0.747680 1B1 -0.743300 5A1 -0.741906

261

1A2 -0.543362 4B2 -0.540045

264

262

265

263

266

264

Unoccupied orbitals

267

6A1 0.234454 2B1 0.245501 7A1 0.251045

268

5B2 0.355355 3B1 0.405915 8A1 0.406049

269

9A1 0.687936 6B2 0.788827 10A1 0.822697

270

2A2 0.865036 7B2 0.865424 11A1 1.066350

271

4B1 1.066518 12A1 1.401837 8B2 1.422434

272

9B2 1.542307 5B1 1.578291 13A1 1.578292

273

3A2 1.763481 10B2 1.766401 4A2 2.118488

274

11B2 2.118488 14A1 2.441293 6B1 2.441295

275

15A1 2.634146 7B1 2.635809 16A1 2.751311

276

12B2 3.217434 5A2 3.444844 13B2 3.444964

277

17A1 3.496379 18A1 4.374104 14B2 4.541699

278

19A1 4.695506 20A1 27.403668 21A1 45.426312

279

15B2 45.463905

280

281

282

SCF total energy = -187.664794036173

283

kinetic energy = 187.971556920644

284

nuc. attr. energy = -566.568844423617

285

elec. rep. energy = 190.932493466800

286

potential energy = -375.636350956817

287

virial theorem = 2.001634632037

265

6A1 0.160715 2B1 0.241161 7A1 0.304577

266

5B2 0.350968 3B1 0.406035 8A1 0.421045

267

9A1 0.699981 6B2 0.773761 10A1 0.844051

268

2A2 0.869168 7B2 0.898667 11A1 1.040478

269

4B1 1.054092 8B2 1.394382 12A1 1.404343

270

9B2 1.413037 5B1 1.589391 13A1 1.592574

271

3A2 1.760225 10B2 1.930293 4A2 2.125251

272

11B2 2.129229 14A1 2.391335 6B1 2.402139

273

15A1 2.600623 7B1 2.696302 16A1 2.839309

274

12B2 3.200864 5A2 3.392019 13B2 3.407219

275

17A1 3.497641 18A1 4.368198 14B2 4.512081

276

19A1 4.592613 20A1 27.393162 21A1 45.426324

277

15B2 45.448178

278

279

280

SCF total energy = -187.649080339748

281

kinetic energy = 188.001206970479

282

nuc. attr. energy = -567.090106545666

283

elec. rep. energy = 191.439819235438

284

potential energy = -375.650287310227

285

virial theorem = 2.001876516688

288

286

wavefunction norm = 1.000000000000

289

287

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

290

tstop called on diadem.giga.net

291

Fri Apr 23 14:42:59 2004

288

tstop called on mac4704.local

289

Fri Apr 6 12:38:34 2007

292

290

293

user time = 0.07 seconds = 0.00 minutes

294

system time = 0.05 seconds = 0.00 minutes

291

user time = 0.15 seconds = 0.00 minutes

292

system time = 0.03 seconds = 0.00 minutes

295

293

total time = 1 seconds = 0.02 minutes

296

294

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

297

tstart called on diadem.giga.net

298

Fri Apr 23 14:42:59 2004

295

tstart called on mac4704.local

296

Fri Apr 6 12:38:34 2007

299

297

300

298

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

301

299

CINTS: An integrals program written in C

311

309

LIBINT's real type length = 64 bit

312

310

313

311

-CALCULATION CONSTANTS:

314

Label = DZP SCF optimization of CO2

312

Label = DZP RHF optimization of CO2

315

313

Number of atoms = 3

316

314

Number of atomic orbitals = 48

317

315

Number of symmetry orbitals = 48

328

326

-SCF forces in the reference frame (a.u.):

329

327

Atom X Y Z

330

328

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

331

1 0.000000000000 0.000000000000 -0.003758805928

332

2 0.000000000000 -0.138899234395 0.001879402964

333

3 0.000000000000 0.138899234395 0.001879402964

329

1 0.000000000000 0.000000000000 -0.035577239093

330

2 0.000000000000 -0.155320128671 0.017788619547

331

3 0.000000000000 0.155320128671 0.017788619547

334

332

335

333

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

336

tstop called on diadem.giga.net

337

Fri Apr 23 14:43:01 2004

334

tstop called on mac4704.local

335

Fri Apr 6 12:38:35 2007

338

336

339

user time = 1.67 seconds = 0.03 minutes

340

system time = 0.48 seconds = 0.01 minutes

341

total time = 2 seconds = 0.03 minutes

337

user time = 2.58 seconds = 0.04 minutes

338

system time = 0.03 seconds = 0.00 minutes

339

total time = 1 seconds = 0.02 minutes

342

340

343

341

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

344

342

OPTKING: for internal coordinate optimizations

345

343

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

346

344

347

345

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

348

6.0 12.00000000 0.0000000000 0.0000000000 -0.0263819252

349

8.0 15.99491462 0.0000000000 2.0783819916 0.0098963674

350

8.0 15.99491462 0.0000000000 -2.0783819916 0.0098963674

351

0.0000000000 0.0000000000 -0.0037588059

352

0.0000000000 -0.1388992344 0.0018794030

353

0.0000000000 0.1388992344 0.0018794030

354

355

Generating simple internals

356

1 0 2 is colinear

357

2 0 1 is colinear

358

359

Generating simple internals

360

1 0 2 is colinear

361

2 0 1 is colinear

346

6.0 12.00000000 -0.0000000000 -0.0000000000 -0.2624952184

347

8.0 15.99491462 0.0000000000 2.0471184851 0.0984670033

348

8.0 15.99491462 0.0000000000 -2.0471184851 0.0984670033

349

0.0000000000 0.0000000000 -0.0355772391

350

0.0000000000 -0.1553201287 0.0177886195

351

0.0000000000 0.1553201287 0.0177886195

352

353

Generating simple internals

354

Searching for geometrical constraints...none found.

362

355

363

356

Simple Internal Coordinates and Values

364

357

Stretches

365

358

(1 1 2) (1.10000000)

366

359

(2 1 3) (1.10000000)

367

Linear Bends

368

(3 2 1 3 1) (178.00000000)

369

(4 2 1 3 2) (179.99999995)

360

Bends

361

(3 2 1 3) (160.00000000)

370

362

371

Using simple, possibly redundant, internal coordinates.

363

Putting simple, possibly redundant, internal coordinates in intco.dat.

372

364

373

365

** Taking normal optimization step. **

374

366

375

Current SCF energy before step -187.6647940362

367

Current SCF energy before step -187.6490803397

376

368

377

369

Taking geometry step number 1

378

370

379

BuB^t Determinant: 6.218917e-04

371

BuB^t Determinant: 5.308988e-03

380

372

381

373

Generating empirical Hessian.

382

374

387

379

Scaling displacements by 1.000000

388

380

389

381

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

390

Value Force Displacement New Value

391

1 1.1000000000 1.1442788480 0.0415899265 1.1415899265

392

2 1.1000000000 1.1442788480 0.0415899265 1.1415899265

393

3 3.1066860685 0.0496333103 0.1138445571 3.2205306257

394

4 3.1415926527 0.0000000000 0.0000000000 3.1415926527

395

MAX force: 1.1442788480 RMS force: 0.8095078180

396

397

Back-transformation to cartesian coordinates...

398

Iter RMS Delta(dx) RMS Delta(dq)

399

2 0.029978124382 0.013298979721

400

3 0.005189225420 0.002903002052

401

4 0.001135826134 0.000659814339

402

5 0.000256806938 0.000149284444

403

6 0.000058155791 0.000033817972

404

7 0.000013171378 0.000007658838

405

8 0.000002983099 0.000001734623

406

9 0.000000675624 0.000000392863

407

10 0.000000153018 0.000000088977

408

11 0.000000034656 0.000000020152

409

Convergence to displaced geometry took 11 iterations.

382

Value Force Displacement New Value

383

1 1.10000000 1.23474955 0.04487817 1.14487817

384

2 1.10000000 1.23474955 0.04487817 1.14487817

385

3 2.79252680 0.40318959 0.36992044 3.16244725

386

MAX force: 1.2347495472 RMS force: 1.0346939538

387

388

Back-transformation to cartesian coordinates...

389

Iter RMS Delta(dx) RMS Delta(dq)

390

2 0.064789690711 0.019978988880

391

3 0.009246873038 0.024293148109

392

4 0.006610180118 0.024079848658

393

5 0.006552904516 0.024083504229

394

6 0.006553869700 0.024083412047

395

7 0.006553845114 0.024083413617

396

8 0.006553845528 0.024083413577

397

9 0.006553845518 0.024083413578

398

10 0.006553845518 0.024083413578

399

11 0.006553845518 0.024083413578

400

12 0.006553845518 0.024083413578

401

13 0.006553845518 0.024083413578

402

14 0.006553845518 0.024083413578

403

15 0.006553845518 0.024083413578

404

16 0.006553845518 0.024083413578

405

17 0.006553845518 0.024083413578

406

18 0.006553845518 0.024083413578

407

19 0.006553845518 0.024083413578

408

20 0.006553845518 0.024083413578

409

21 0.006553845518 0.024083413578

410

22 0.006553845518 0.024083413578

411

23 0.006553845518 0.024083413578

412

24 0.006553845518 0.024083413578

413

25 0.006553845518 0.024083413578

414

26 0.006553845518 0.024083413578

415

27 0.006553845518 0.024083413578

416

28 0.006553845518 0.024083413578

417

29 0.006553845518 0.024083413578

418

30 0.006553845518 0.024083413578

419

31 0.006553845518 0.024083413578

420

32 0.006553845518 0.024083413578

421

33 0.006553845518 0.024083413578

422

34 0.006553845518 0.024083413578

423

35 0.006553845518 0.024083413578

424

36 0.006553845518 0.024083413578

425

37 0.006553845518 0.024083413578

426

38 0.006553845518 0.024083413578

427

39 0.006553845518 0.024083413578

428

40 0.006553845518 0.024083413578

429

41 0.006553845518 0.024083413578

430

42 0.006553845518 0.024083413578

431

43 0.006553845518 0.024083413578

432

44 0.006553845518 0.024083413578

433

45 0.006553845518 0.024083413578

434

46 0.006553845518 0.024083413578

435

47 0.006553845518 0.024083413578

436

48 0.006553845518 0.024083413578

437

49 0.006553845518 0.024083413578

438

50 0.006553845518 0.024083413578

439

51 0.006553845518 0.024083413578

440

52 0.006553845518 0.024083413578

441

53 0.006553845518 0.024083413578

442

54 0.006553845518 0.024083413578

443

55 0.006553845518 0.024083413578

444

56 0.006553845518 0.024083413578

445

57 0.006553845518 0.024083413578

446

58 0.006553845518 0.024083413578

447

59 0.006553845518 0.024083413578

448

60 0.006553845518 0.024083413578

449

Could not converge new geometry in 60 iterations.

450

Scaling back displacements by half

451

452

Back-transformation to cartesian coordinates...

453

Iter RMS Delta(dx) RMS Delta(dq)

454

2 0.032394845355 0.004468284886

455

3 0.002199911490 0.000010120367

456

4 0.000003004501 0.000000000040

457

5 0.000000000020 0.000000000000

458

Convergence to displaced geometry took 5 iterations.

410

459

411

460

New Cartesian Geometry in a.u.

412

6.0 -0.0000000015 0.0000000000 0.0420559527

413

8.0 0.0000000011 2.1556120565 -0.0430680327

414

8.0 0.0000000011 -2.1556120565 -0.0430680327

461

6.0 0.0000000000 0.0000000000 -0.1264233546

462

8.0 0.0000000000 2.1139659816 0.0474238310

463

8.0 0.0000000000 -2.1139659816 0.0474238310

415

464

416

465

Geometry written to chkpt

417

466

418

467

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

419

468

420

469

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

421

tstart called on diadem.giga.net

422

Fri Apr 23 14:43:01 2004

470

tstart called on mac4704.local

471

Fri Apr 6 12:38:35 2007

423

472

424

473

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

425

474

CINTS: An integrals program written in C

435

484

LIBINT's real type length = 64 bit

436

485

437

486

-CALCULATION CONSTANTS:

438

Label = DZP SCF optimization of CO2

487

Label = DZP RHF optimization of CO2

439

488

Number of atoms = 3

440

489

Number of atomic orbitals = 48

441

490

Number of symmetry orbitals = 48

448

497

Wrote 167644 two-electron integrals to IWL file 33

449

498

450

499

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

451

tstop called on diadem.giga.net

452

Fri Apr 23 14:43:01 2004

500

tstop called on mac4704.local

501

Fri Apr 6 12:38:36 2007

453

502

454

user time = 0.30 seconds = 0.01 minutes

455

system time = 0.01 seconds = 0.00 minutes

456

total time = 0 seconds = 0.00 minutes

503

user time = 0.52 seconds = 0.01 minutes

504

system time = 0.05 seconds = 0.00 minutes

505

total time = 1 seconds = 0.02 minutes

457

506

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

458

tstart called on diadem.giga.net

459

Fri Apr 23 14:43:01 2004

507

tstart called on mac4704.local

508

Fri Apr 6 12:38:36 2007

460

509

461

510

462

511

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

470

519

I think the multiplicity is 1.

471

520

If this is wrong, please specify the MULTP keyword

472

521

473

label = DZP SCF optimization of CO2

522

label = DZP RHF optimization of CO2

474

523

wfn = SCF

475

524

reference = RHF

476

525

multiplicity = 1

477

526

charge = 0

478

527

direct = false

479

528

dertype = FIRST

480

convergence = 13

529

convergence = 10

481

530

maxiter = 40

482

531

guess = AUTO

483

532

484

nuclear repulsion energy 59.3452031205320

533

nuclear repulsion energy 60.3969101176174

485

534

486

535

using old vector from file30 as initial guess

487

energy from old vector: -187.66479404

536

energy from old vector: -187.64908034

488

537

489

538

level shift = 0.100000

490

539

diis scale factor = 1.000000

493

542

494

543

keeping integrals in 1245120 bytes of core

495

544

496

The lowest eigenvalue of the overlap matrix was 1.268329e-02

497

498

499

Reading Occupations from file30

545

The lowest eigenvalue of the overlap matrix was 1.209626e-02

546

547

548

Reading Occupations from checkpoint file.

500

549

501

550

Symmetry block: A1 A2 B1 B2

502

551

DOCC: 5 1 1 4

506

555

wrote 70135 integrals to file92

507

556

508

557

iter total energy delta E delta P diiser

509

1 -187.6684309914 2.470136e+02 0.000000e+00 0.000000e+00

510

2 -187.6748473461 6.416355e-03 4.269113e-04 2.476424e-02

511

3 -187.6753757711 5.284250e-04 1.165441e-04 6.158726e-03

512

4 -187.6754464110 7.063990e-05 3.953544e-05 2.768121e-03

513

5 -187.6754553586 8.947625e-06 1.535888e-05 9.960804e-04

514

6 -187.6754560569 6.982756e-07 5.290696e-06 3.313892e-04

515

7 -187.6754560842 2.728211e-08 1.057075e-06 4.713194e-05

516

8 -187.6754560849 7.414940e-10 1.426698e-07 7.663149e-06

517

9 -187.6754560849 3.069545e-11 3.310035e-08 1.637568e-06

518

10 -187.6754560849 2.074785e-12 7.078359e-09 3.929090e-07

519

11 -187.6754560849 1.136868e-13 1.565118e-09 1.127874e-07

520

12 -187.6754560849 2.842171e-14 5.236092e-10 2.764764e-08

521

13 -187.6754560849 0.000000e+00 1.499442e-10 1.139514e-08

522

14 -187.6754560849 0.000000e+00 5.094312e-11 2.944370e-09

523

15 -187.6754560849 0.000000e+00 8.441200e-12 3.368537e-10

524

16 -187.6754560849 0.000000e+00 1.412569e-12 9.026151e-11

525

17 -187.6754560849 0.000000e+00 2.906820e-13 1.404507e-11

526

18 -187.6754560849 0.000000e+00 8.156586e-14 3.928827e-12

558

1 -187.6588526374 2.480558e+02 0.000000e+00 0.000000e+00

559

2 -187.6692896007 1.043696e-02 5.352781e-04 3.431762e-02

560

3 -187.6701849431 8.953424e-04 1.592097e-04 9.935730e-03

561

4 -187.6702375181 5.257507e-05 3.633747e-05 1.873264e-03

562

5 -187.6702448245 7.306335e-06 1.432079e-05 1.163889e-03

563

6 -187.6702453907 5.662623e-07 4.550574e-06 2.990900e-04

564

7 -187.6702454349 4.412027e-08 1.223172e-06 6.755396e-05

565

8 -187.6702454370 2.164825e-09 2.131161e-07 1.159627e-05

566

9 -187.6702454371 1.342642e-10 5.703690e-08 3.137987e-06

567

10 -187.6702454372 6.082246e-12 1.088280e-08 7.544110e-07

568

11 -187.6702454372 5.684342e-13 2.694608e-09 1.533610e-07

569

12 -187.6702454372 -2.273737e-13 6.044127e-10 3.634078e-08

570

13 -187.6702454372 8.526513e-14 1.373223e-10 1.108953e-08

571

14 -187.6702454372 1.136868e-13 6.006462e-11 4.593373e-09

527

572

528

573

No phase correction possible.

529

574

530

575

Orbital energies (a.u.):

531

576

532

577

Doubly occupied orbitals

533

1B2 -20.651115 1A1 -20.651086 2A1 -11.473433

534

3A1 -1.546407 2B2 -1.490142 4A1 -0.796774

535

3B2 -0.744456 1B1 -0.724440 5A1 -0.724398

536

1A2 -0.543936 4B2 -0.543787

578

1B2 -20.646184 1A1 -20.646153 2A1 -11.464597

579

3A1 -1.557844 2B2 -1.499959 4A1 -0.794229

580

3B2 -0.746868 1B1 -0.733068 5A1 -0.732836

581

1A2 -0.544568 4B2 -0.543891

537

582

538

583

539

584

Unoccupied orbitals

540

6A1 0.202655 2B1 0.216016 7A1 0.242850

541

5B2 0.353815 3B1 0.402501 8A1 0.402934

542

9A1 0.697428 10A1 0.758376 6B2 0.784966

543

2A2 0.867946 7B2 0.869701 11A1 1.055423

544

4B1 1.056339 12A1 1.389301 8B2 1.393333

545

9B2 1.424502 5B1 1.588633 13A1 1.588640

546

3A2 1.710908 10B2 1.721003 4A2 2.122177

547

11B2 2.122181 14A1 2.397847 6B1 2.397918

548

15A1 2.558429 7B1 2.565176 16A1 2.736927

549

12B2 3.155673 5A2 3.363903 13B2 3.364014

550

17A1 3.380478 18A1 4.360438 14B2 4.526148

551

19A1 4.535284 20A1 27.372657 21A1 45.393913

552

15B2 45.453054

553

554

555

SCF total energy = -187.675456084943

556

kinetic energy = 187.516135856432

557

nuc. attr. energy = -561.777505536031

558

elec. rep. energy = 186.585913594656

559

potential energy = -375.191591941375

560

virial theorem = 1.999151086499

585

6A1 0.193029 2B1 0.229076 7A1 0.268863

586

5B2 0.353707 3B1 0.403533 8A1 0.405966

587

9A1 0.694927 6B2 0.783505 10A1 0.790731

588

2A2 0.867589 7B2 0.875148 11A1 1.054847

589

4B1 1.058594 12A1 1.396830 8B2 1.417022

590

9B2 1.430164 5B1 1.585872 13A1 1.586024

591

3A2 1.733863 10B2 1.779312 4A2 2.121413

592

11B2 2.121510 14A1 2.407018 6B1 2.408011

593

15A1 2.582740 7B1 2.610375 16A1 2.766592

594

12B2 3.181680 5A2 3.391436 13B2 3.392896

595

17A1 3.432314 18A1 4.366267 14B2 4.529815

596

19A1 4.586140 20A1 27.384321 21A1 45.408892

597

15B2 45.455719

598

599

600

SCF total energy = -187.670245437157

601

kinetic energy = 187.721669130459

602

nuc. attr. energy = -564.035586019082

603

elec. rep. energy = 188.643671451467

604

potential energy = -375.391914567615

605

virial theorem = 2.000274010902

561

606

wavefunction norm = 1.000000000000

562

607

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

563

tstop called on diadem.giga.net

564

Fri Apr 23 14:43:01 2004

608

tstop called on mac4704.local

609

Fri Apr 6 12:38:36 2007

565

610

566

user time = 0.06 seconds = 0.00 minutes

567

system time = 0.01 seconds = 0.00 minutes

611

user time = 0.13 seconds = 0.00 minutes

612

system time = 0.03 seconds = 0.00 minutes

568

613

total time = 0 seconds = 0.00 minutes

569

614

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

570

tstart called on diadem.giga.net

571

Fri Apr 23 14:43:01 2004

615

tstart called on mac4704.local

616

Fri Apr 6 12:38:36 2007

572

617

573

618

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

574

619

CINTS: An integrals program written in C

584

629

LIBINT's real type length = 64 bit

585

630

586

631

-CALCULATION CONSTANTS:

587

Label = DZP SCF optimization of CO2

632

Label = DZP RHF optimization of CO2

588

633

Number of atoms = 3

589

634

Number of atomic orbitals = 48

590

635

Number of symmetry orbitals = 48

594

639

Computational point group = C2v

595

640

Number of irreps = 4

596

641

Rotational invariance condition satisfied.

597

|X cross Grad| = 0.000000000041 (it is the accuracy of the computed forces)

642

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

598

643

So long..

599

644

600

645

601

646

-SCF forces in the reference frame (a.u.):

602

647

Atom X Y Z

603

648

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

604

1 0.000000000000 0.000000000000 0.015967336780

605

2 0.000000000000 -0.010758749579 -0.007983668390

606

3 -0.000000000000 0.010758749579 -0.007983668390

649

1 0.000000000000 0.000000000000 -0.026477986818

650

2 0.000000000000 -0.068484231749 0.013238993409

651

3 0.000000000000 0.068484231749 0.013238993409

607

652

608

653

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

609

tstop called on diadem.giga.net

610

Fri Apr 23 14:43:03 2004

654

tstop called on mac4704.local

655

Fri Apr 6 12:38:38 2007

611

656

612

user time = 1.79 seconds = 0.03 minutes

613

system time = 0.00 seconds = 0.00 minutes

657

user time = 2.58 seconds = 0.04 minutes

658

system time = 0.03 seconds = 0.00 minutes

614

659

total time = 2 seconds = 0.03 minutes

615

660

616

661

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

618

663

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

619

664

620

665

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

621

6.0 12.00000000 -0.0000000015 0.0000000000 0.0420559527

622

8.0 15.99491462 0.0000000011 2.1556120565 -0.0430680327

623

8.0 15.99491462 0.0000000011 -2.1556120565 -0.0430680327

624

0.0000000000 0.0000000000 0.0159673368

625

0.0000000000 -0.0107587496 -0.0079836684

626

-0.0000000000 0.0107587496 -0.0079836684

666

6.0 12.00000000 0.0000000000 0.0000000000 -0.1264233546

667

8.0 15.99491462 0.0000000000 2.1139659816 0.0474238310

668

8.0 15.99491462 0.0000000000 -2.1139659816 0.0474238310

669

0.0000000000 0.0000000000 -0.0264779868

670

0.0000000000 -0.0684842317 0.0132389934

671

0.0000000000 0.0684842317 0.0132389934

672

Searching for geometrical constraints...none found.

627

673

628

674

Simple Internal Coordinates and Values

629

675

Stretches

630

(1 1 2) (1.14158993)

631

(2 1 3) (1.14158993)

632

Linear Bends

633

(3 2 1 3 1) (184.52281034)

634

(4 2 1 3 2) (179.99999995)

676

(1 1 2) (1.12243909)

677

(2 1 3) (1.12243909)

678

Bends

679

(3 2 1 3) (170.59744005)

635

680

636

681

** Taking normal optimization step. **

637

682

638

Current SCF energy before step -187.6754560849

683

Current SCF energy before step -187.6702454372

639

684

640

685

Taking geometry step number 2

641

686

642

BuB^t Determinant: 6.208582e-04

687

BuB^t Determinant: 5.187689e-03

643

688

644

689

Force Constants read from PSIF_OPTKING

645

690

648

693

Scaling displacements by 1.000000

649

694

650

695

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

651

Value Force Displacement New Value

652

1 1.1415899265 0.0876132007 0.0093063418 1.1508962684

653

2 1.1415899265 0.0876132007 0.0093063418 1.1508962684

654

3 3.2205305854 -0.0969199698 -0.1597612650 3.0607693204

655

4 3.1415926527 -0.0000000001 -0.0000000003 3.1415926524

656

MAX force: 0.0969199698 RMS force: 0.0786537132

696

Value Force Displacement New Value

697

1 1.12243909 0.55338454 0.01830643 1.14074552

698

2 1.12243909 0.55338454 0.01830643 1.14074552

699

3 2.97748702 0.17392140 0.13982184 3.11730887

700

MAX force: 0.5533845395 RMS force: 0.4628597878

657

701

658

702

Back-transformation to cartesian coordinates...

659

703

Iter RMS Delta(dx) RMS Delta(dq)

660

2 0.031694090684 0.017610685143

661

3 0.006959556416 0.003563251589

662

4 0.001397589032 0.000775430401

663

5 0.000301771496 0.000167704953

664

6 0.000065341046 0.000036331154

665

7 0.000014151453 0.000007867943

666

8 0.000003064843 0.000001704026

667

9 0.000000663770 0.000000369049

668

10 0.000000143756 0.000000079927

669

11 0.000000031134 0.000000017310

670

Convergence to displaced geometry took 11 iterations.

704

2 0.024048841970 0.002619612404

705

3 0.001322446925 0.000003429822

706

4 0.000001002605 0.000000000005

707

5 0.000000000002 0.000000000000

708

Convergence to displaced geometry took 5 iterations.

671

709

672

710

New Cartesian Geometry in a.u.

673

6.0 -0.0000000021 0.0000000000 -0.0559285222

674

8.0 0.0000000015 2.1731029315 0.0319379882

675

8.0 0.0000000015 -2.1731029315 0.0319379882

711

6.0 0.0000000000 0.0000000000 -0.0190336902

712

8.0 0.0000000000 2.1555375526 0.0071399031

713

8.0 0.0000000000 -2.1555375526 0.0071399031

676

714

677

715

Geometry written to chkpt

678

716

679

717

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

680

718

681

719

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

682

tstart called on diadem.giga.net

683

Fri Apr 23 14:43:03 2004

720

tstart called on mac4704.local

721

Fri Apr 6 12:38:38 2007

684

722

685

723

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

686

724

CINTS: An integrals program written in C

696

734

LIBINT's real type length = 64 bit

697

735

698

736

-CALCULATION CONSTANTS:

699

Label = DZP SCF optimization of CO2

737

Label = DZP RHF optimization of CO2

700

738

Number of atoms = 3

701

739

Number of atomic orbitals = 48

702

740

Number of symmetry orbitals = 48

709

747

Wrote 167644 two-electron integrals to IWL file 33

710

748

711

749

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

712

tstop called on diadem.giga.net

713

Fri Apr 23 14:43:03 2004

750

tstop called on mac4704.local

751

Fri Apr 6 12:38:38 2007

714

752

715

user time = 0.29 seconds = 0.00 minutes

716

system time = 0.03 seconds = 0.00 minutes

753

user time = 0.52 seconds = 0.01 minutes

754

system time = 0.05 seconds = 0.00 minutes

717

755

total time = 0 seconds = 0.00 minutes

718

756

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

719

tstart called on diadem.giga.net

720

Fri Apr 23 14:43:03 2004

757

tstart called on mac4704.local

758

Fri Apr 6 12:38:38 2007

721

759

722

760

723

761

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

731

769

I think the multiplicity is 1.

732

770

If this is wrong, please specify the MULTP keyword

733

771

734

label = DZP SCF optimization of CO2

772

label = DZP RHF optimization of CO2

735

773

wfn = SCF

736

774

reference = RHF

737

775

multiplicity = 1

738

776

charge = 0

739

777

direct = false

740

778

dertype = FIRST

741

convergence = 13

779

convergence = 10

742

780

maxiter = 40

743

781

guess = AUTO

744

782

745

nuclear repulsion energy 58.8658824879620

783

nuclear repulsion energy 59.3786563835605

746

784

747

785

using old vector from file30 as initial guess

748

energy from old vector: -187.67545608

786

energy from old vector: -187.67024544

749

787

750

788

level shift = 0.100000

751

789

diis scale factor = 1.000000

754

792

755

793

keeping integrals in 1245120 bytes of core

756

794

757

The lowest eigenvalue of the overlap matrix was 1.295726e-02

758

759

760

Reading Occupations from file30

795

The lowest eigenvalue of the overlap matrix was 1.267891e-02

796

797

798

Reading Occupations from checkpoint file.

761

799

762

800

Symmetry block: A1 A2 B1 B2

763

801

DOCC: 5 1 1 4

767

805

wrote 70135 integrals to file92

768

806

769

807

iter total energy delta E delta P diiser

770

1 -187.6674742120 2.465334e+02 0.000000e+00 0.000000e+00

771

2 -187.6746686628 7.194451e-03 4.526552e-04 3.054206e-02

772

3 -187.6753241742 6.555114e-04 1.422060e-04 9.824204e-03

773

4 -187.6753535157 2.934151e-05 3.041056e-05 1.796965e-03

774

5 -187.6753583409 4.825203e-06 1.163149e-05 8.177604e-04

775

6 -187.6753585043 1.633972e-07 3.059676e-06 1.567045e-04

776

7 -187.6753585131 8.758747e-09 6.520789e-07 2.498066e-05

777

8 -187.6753585137 6.135394e-10 1.019291e-07 6.804606e-06

778

9 -187.6753585138 7.241852e-11 3.558341e-08 2.489378e-06

779

10 -187.6753585138 3.637979e-12 9.031422e-09 5.163217e-07

780

11 -187.6753585138 1.136868e-13 1.236811e-09 6.580343e-08

781

12 -187.6753585138 0.000000e+00 3.398289e-10 2.084461e-08

782

13 -187.6753585138 -2.842171e-14 9.898859e-11 6.474469e-09

783

14 -187.6753585138 2.842171e-14 4.331318e-11 2.515048e-09

784

15 -187.6753585138 0.000000e+00 1.442125e-11 6.346404e-10

785

16 -187.6753585138 0.000000e+00 2.697697e-12 1.314958e-10

786

17 -187.6753585138 0.000000e+00 6.779773e-13 4.424924e-11

787

18 -187.6753585138 0.000000e+00 2.083793e-13 1.666235e-11

788

19 -187.6753585138 0.000000e+00 7.280773e-14 3.706042e-12

808

1 -187.6695403977 2.470482e+02 0.000000e+00 0.000000e+00

809

2 -187.6755063322 5.965935e-03 4.090232e-04 2.744412e-02

810

3 -187.6760293961 5.230638e-04 1.233402e-04 7.712038e-03

811

4 -187.6760628485 3.345246e-05 2.873998e-05 1.820352e-03

812

5 -187.6760675473 4.698764e-06 1.188148e-05 8.152269e-04

813

6 -187.6760678221 2.748602e-07 3.452408e-06 1.804254e-04

814

7 -187.6760678353 1.313947e-08 8.426796e-07 3.293154e-05

815

8 -187.6760678357 4.066578e-10 9.560878e-08 6.611690e-06

816

9 -187.6760678357 2.250999e-11 2.571260e-08 1.226210e-06

817

10 -187.6760678357 1.278977e-12 5.454633e-09 2.689554e-07

818

11 -187.6760678357 -2.842171e-14 1.156305e-09 8.771635e-08

819

12 -187.6760678357 1.136868e-13 3.637186e-10 2.170089e-08

820

13 -187.6760678357 -2.273737e-13 1.112811e-10 1.096641e-08

821

14 -187.6760678357 8.526513e-14 4.139385e-11 2.726141e-09

789

822

790

No phase correction possible.

823

Correcting phases of orbitals.

791

824

792

825

Orbital energies (a.u.):

793

826

794

827

Doubly occupied orbitals

795

1B2 -20.653256 1A1 -20.653227 2A1 -11.477657

796

3A1 -1.541069 2B2 -1.484869 4A1 -0.797922

797

3B2 -0.742943 1B1 -0.720305 5A1 -0.720266

798

1A2 -0.543380 4B2 -0.543227

828

1B2 -20.651027 1A1 -20.650998 2A1 -11.473100

829

3A1 -1.546808 2B2 -1.490942 4A1 -0.796697

830

3B2 -0.744728 1B1 -0.724858 5A1 -0.724854

831

1A2 -0.544122 4B2 -0.544108

799

832

800

833

801

834

Unoccupied orbitals

802

6A1 0.196632 2B1 0.209272 7A1 0.239529

803

5B2 0.353466 3B1 0.402278 8A1 0.402684

804

9A1 0.699842 10A1 0.744957 6B2 0.783930

805

2A2 0.868370 7B2 0.870161 11A1 1.053232

806

4B1 1.054198 8B2 1.365456 12A1 1.386406

807

9B2 1.423556 5B1 1.590897 13A1 1.590904

808

3A2 1.700083 10B2 1.709990 4A2 2.123006

809

11B2 2.123009 14A1 2.389057 6B1 2.389140

810

15A1 2.543137 7B1 2.550085 16A1 2.730970

811

12B2 3.142377 5A2 3.345930 13B2 3.345964

812

17A1 3.357049 18A1 4.357851 19A1 4.504426

813

14B2 4.521798 20A1 27.366289 21A1 45.387033

814

15B2 45.450170

815

816

817

SCF total energy = -187.675358513791

818

kinetic energy = 187.424346474701

819

nuc. attr. energy = -560.750585128880

820

elec. rep. energy = 185.650880140388

821

potential energy = -375.099704988491

822

virial theorem = 1.998662519997

835

6A1 0.214574 2B1 0.216791 7A1 0.232158

836

5B2 0.354056 3B1 0.402521 8A1 0.402562

837

9A1 0.696704 10A1 0.758797 6B2 0.785894

838

2A2 0.867710 7B2 0.867878 11A1 1.057019

839

4B1 1.057106 12A1 1.389002 8B2 1.402560

840

9B2 1.426435 5B1 1.587965 13A1 1.587965

841

3A2 1.711974 10B2 1.712961 4A2 2.121907

842

11B2 2.121907 14A1 2.401259 6B1 2.401260

843

15A1 2.562241 7B1 2.562902 16A1 2.731914

844

12B2 3.157245 5A2 3.367863 13B2 3.367874

845

17A1 3.382475 18A1 4.360598 14B2 4.527367

846

19A1 4.542427 20A1 27.373785 21A1 45.394371

847

15B2 45.453938

848

849

850

SCF total energy = -187.676067835715

851

kinetic energy = 187.523344629297

852

nuc. attr. energy = -561.848311795125

853

elec. rep. energy = 186.648899330113

854

potential energy = -375.199412465012

855

virial theorem = 1.999186240376

823

856

wavefunction norm = 1.000000000000

824

857

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

825

tstop called on diadem.giga.net

826

Fri Apr 23 14:43:03 2004

858

tstop called on mac4704.local

859

Fri Apr 6 12:38:38 2007

827

860

828

user time = 0.07 seconds = 0.00 minutes

829

system time = 0.00 seconds = 0.00 minutes

861

user time = 0.13 seconds = 0.00 minutes

862

system time = 0.03 seconds = 0.00 minutes

830

863

total time = 0 seconds = 0.00 minutes

831

864

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

832

tstart called on diadem.giga.net

833

Fri Apr 23 14:43:03 2004

865

tstart called on mac4704.local

866

Fri Apr 6 12:38:38 2007

834

867

835

868

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

836

869

CINTS: An integrals program written in C

846

879

LIBINT's real type length = 64 bit

847

880

848

881

-CALCULATION CONSTANTS:

849

Label = DZP SCF optimization of CO2

882

Label = DZP RHF optimization of CO2

850

883

Number of atoms = 3

851

884

Number of atomic orbitals = 48

852

885

Number of symmetry orbitals = 48

856

889

Computational point group = C2v

857

890

Number of irreps = 4

858

891

Rotational invariance condition satisfied.

859

|X cross Grad| = 0.000000000064 (it is the accuracy of the computed forces)

892

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

860

893

So long..

861

894

862

895

863

896

-SCF forces in the reference frame (a.u.):

864

897

Atom X Y Z

865

898

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

866

1 0.000000000000 0.000000000000 -0.017742753174

867

2 -0.000000000000 0.013437004058 0.008871376587

868

3 0.000000000000 -0.013437004058 0.008871376587

899

1 0.000000000000 0.000000000000 -0.004879456954

900

2 0.000000000000 -0.012279195126 0.002439728477

901

3 0.000000000000 0.012279195126 0.002439728477

869

902

870

903

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

871

tstop called on diadem.giga.net

872

Fri Apr 23 14:43:05 2004

904

tstop called on mac4704.local

905

Fri Apr 6 12:38:40 2007

873

906

874

user time = 1.87 seconds = 0.03 minutes

875

system time = 0.02 seconds = 0.00 minutes

907

user time = 2.58 seconds = 0.04 minutes

908

system time = 0.03 seconds = 0.00 minutes

876

909

total time = 2 seconds = 0.03 minutes

877

910

878

911

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

880

913

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

881

914

882

915

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

883

6.0 12.00000000 -0.0000000021 0.0000000000 -0.0559285222

884

8.0 15.99491462 0.0000000015 2.1731029315 0.0319379882

885

8.0 15.99491462 0.0000000015 -2.1731029315 0.0319379882

886

0.0000000000 0.0000000000 -0.0177427532

887

-0.0000000000 0.0134370041 0.0088713766

888

0.0000000000 -0.0134370041 0.0088713766

916

6.0 12.00000000 0.0000000000 0.0000000000 -0.0190336902

917

8.0 15.99491462 0.0000000000 2.1555375526 0.0071399031

918

8.0 15.99491462 0.0000000000 -2.1555375526 0.0071399031

919

0.0000000000 0.0000000000 -0.0048794570

920

0.0000000000 -0.0122791951 0.0024397285

921

0.0000000000 0.0122791951 0.0024397285

922

Searching for geometrical constraints...none found.

889

923

890

924

Simple Internal Coordinates and Values

891

925

Stretches

892

(1 1 2) (1.15089627)

893

(2 1 3) (1.15089627)

894

Linear Bends

895

(3 2 1 3 1) (175.36916611)

896

(4 2 1 3 2) (179.99999993)

926

(1 1 2) (1.14074552)

927

(2 1 3) (1.14074552)

928

Bends

929

(3 2 1 3) (178.60864151)

897

930

898

931

** Taking normal optimization step. **

899

932

900

Current SCF energy before step -187.6753585138

933

Current SCF energy before step -187.6760678357

901

934

902

935

Taking geometry step number 3

903

936

904

BuB^t Determinant: 6.207961e-04

937

BuB^t Determinant: 5.046638e-03

905

938

906

939

Force Constants read from PSIF_OPTKING

907

940

910

943

Scaling displacements by 1.000000

911

944

912

945

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

913

Value Force Displacement New Value

914

1 1.1508962684 -0.1119038605 -0.0051840407 1.1457122277

915

2 1.1508962684 -0.1119038605 -0.0051840407 1.1457122277

916

3 3.0607693550 0.0959897021 0.0795691309 3.1403384859

917

4 3.1415926524 0.0000000003 0.0000000003 3.1415926527

918

MAX force: 0.1119038605 RMS force: 0.0925458952

946

Value Force Displacement New Value

947

1 1.14074552 0.10091336 0.00404147 1.14478699

948

2 1.14074552 0.10091336 0.00404147 1.14478699

949

3 3.11730887 0.02432875 0.02298990 3.14029876

950

MAX force: 0.1009133589 RMS force: 0.0835840898

919

951

920

952

Back-transformation to cartesian coordinates...

921

953

Iter RMS Delta(dx) RMS Delta(dq)

922

2 0.015532298259 0.008739727229

923

3 0.003428492730 0.001922146081

924

4 0.000747469579 0.000426284181

925

5 0.000165710688 0.000094583305

926

6 0.000036766543 0.000020986147

927

7 0.000008157773 0.000004656425

928

8 0.000001810053 0.000001033171

929

9 0.000000401616 0.000000229241

930

10 0.000000089111 0.000000050864

931

Convergence to displaced geometry took 10 iterations.

954

2 0.004094986139 0.000077524160

955

3 0.000037670728 0.000000003210

956

4 0.000000000962 0.000000000000

957

Convergence to displaced geometry took 4 iterations.

932

958

933

959

New Cartesian Geometry in a.u.

934

6.0 0.0000000005 0.0000000000 -0.0063841904

935

8.0 -0.0000000004 2.1650817464 -0.0050266126

936

8.0 -0.0000000004 -2.1650817464 -0.0050266126

960

6.0 0.0000000000 0.0000000000 -0.0010177729

961

8.0 0.0000000000 2.1633332745 0.0003817862

962

8.0 0.0000000000 -2.1633332745 0.0003817862

937

963

938

964

Geometry written to chkpt

939

965

940

966

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

941

967

942

968

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

943

tstart called on diadem.giga.net

944

Fri Apr 23 14:43:05 2004

969

tstart called on mac4704.local

970

Fri Apr 6 12:38:40 2007

945

971

946

972

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

947

973

CINTS: An integrals program written in C

957

983

LIBINT's real type length = 64 bit

958

984

959

985

-CALCULATION CONSTANTS:

960

Label = DZP SCF optimization of CO2

986

Label = DZP RHF optimization of CO2

961

987

Number of atoms = 3

962

988

Number of atomic orbitals = 48

963

989

Number of symmetry orbitals = 48

970

996

Wrote 167644 two-electron integrals to IWL file 33

971

997

972

998

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

973

tstop called on diadem.giga.net

974

Fri Apr 23 14:43:06 2004

999

tstop called on mac4704.local

1000

Fri Apr 6 12:38:40 2007

975

1001

976

user time = 0.30 seconds = 0.01 minutes

977

system time = 0.01 seconds = 0.00 minutes

978

total time = 1 seconds = 0.02 minutes

1002

user time = 0.52 seconds = 0.01 minutes

1003

system time = 0.05 seconds = 0.00 minutes

1004

total time = 0 seconds = 0.00 minutes

979

1005

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

980

tstart called on diadem.giga.net

981

Fri Apr 23 14:43:06 2004

1006

tstart called on mac4704.local

1007

Fri Apr 6 12:38:40 2007

982

1008

983

1009

984

1010

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

992

1018

I think the multiplicity is 1.

993

1019

If this is wrong, please specify the MULTP keyword

994

1020

995

label = DZP SCF optimization of CO2

1021

label = DZP RHF optimization of CO2

996

1022

wfn = SCF

997

1023

reference = RHF

998

1024

multiplicity = 1

999

1025

charge = 0

1000

1026

direct = false

1001

1027

dertype = FIRST

1002

convergence = 13

1028

convergence = 10

1003

1029

maxiter = 40

1004

1030

guess = AUTO

1005

1031

1006

nuclear repulsion energy 59.1201608623806

1032

nuclear repulsion energy 59.1679430155589

1007

1033

1008

1034

using old vector from file30 as initial guess

1009

energy from old vector: -187.67535851

1035

energy from old vector: -187.67606784

1010

1036

1011

1037

level shift = 0.100000

1012

1038

diis scale factor = 1.000000

1015

1041

1016

1042

keeping integrals in 1245120 bytes of core

1017

1043

1018

The lowest eigenvalue of the overlap matrix was 1.282738e-02

1019

1020

1021

Reading Occupations from file30

1044

The lowest eigenvalue of the overlap matrix was 1.279989e-02

1045

1046

1047

Reading Occupations from checkpoint file.

1022

1048

1023

1049

Symmetry block: A1 A2 B1 B2

1024

1050

DOCC: 5 1 1 4

1028

1054

wrote 70135 integrals to file92

1029

1055

1030

1056

iter total energy delta E delta P diiser

1031

1 -187.6742878842 2.467944e+02 0.000000e+00 0.000000e+00

1032

2 -187.6760707836 1.782899e-03 2.257641e-04 1.589828e-02

1033

3 -187.6762330354 1.622518e-04 7.114664e-05 4.897835e-03

1034

4 -187.6762393934 6.357973e-06 1.598939e-05 9.241313e-04

1035

5 -187.6762397843 3.908962e-07 3.712145e-06 2.266234e-04

1036

6 -187.6762398204 3.613982e-08 1.222093e-06 6.278170e-05

1037

7 -187.6762398224 1.950269e-09 3.227437e-07 1.467328e-05

1038

8 -187.6762398224 4.800427e-11 3.623807e-08 1.851256e-06

1039

9 -187.6762398224 2.444267e-12 7.163862e-09 4.590391e-07

1040

10 -187.6762398224 1.421085e-13 2.141358e-09 8.896209e-08

1041

11 -187.6762398224 2.842171e-14 4.045321e-10 1.915931e-08

1042

12 -187.6762398224 -2.842171e-14 8.297664e-11 5.981380e-09

1043

13 -187.6762398224 2.842171e-14 3.137621e-11 2.235396e-09

1044

14 -187.6762398224 0.000000e+00 7.993763e-12 4.306794e-10

1045

15 -187.6762398224 0.000000e+00 2.026312e-12 1.695825e-10

1046

16 -187.6762398224 0.000000e+00 4.680917e-13 4.240515e-11

1047

17 -187.6762398224 0.000000e+00 1.000032e-13 5.106910e-12

1048

18 -187.6762398224 0.000000e+00 3.024444e-14 1.339962e-12

1057

1 -187.6760519968 2.468440e+02 0.000000e+00 0.000000e+00

1058

2 -187.6762227282 1.707313e-04 6.951245e-05 4.352546e-03

1059

3 -187.6762378024 1.507426e-05 2.086640e-05 1.388244e-03

1060

4 -187.6762389194 1.117009e-06 5.278821e-06 3.027056e-04

1061

5 -187.6762390635 1.440657e-07 2.057851e-06 1.101745e-04

1062

6 -187.6762390739 1.042969e-08 6.533893e-07 3.670125e-05

1063

7 -187.6762390744 4.326637e-10 1.517600e-07 5.138303e-06

1064

8 -187.6762390744 1.199396e-11 1.682439e-08 1.207719e-06

1065

9 -187.6762390744 2.273737e-13 4.203622e-09 2.168018e-07

1066

10 -187.6762390744 1.421085e-13 8.322338e-10 3.511963e-08

1067

11 -187.6762390744 0.000000e+00 1.207053e-10 4.017938e-09

1068

12 -187.6762390744 0.000000e+00 2.055086e-11 1.115651e-09

1049

1069

1050

1070

Correcting phases of orbitals.

1051

1071

1052

1072

Orbital energies (a.u.):

1053

1073

1054

1074

Doubly occupied orbitals

1055

1B2 -20.652188 1A1 -20.652160 2A1 -11.475364

1056

3A1 -1.543947 2B2 -1.488154 4A1 -0.797320

1057

3B2 -0.743949 1B1 -0.722643 5A1 -0.722643

1058

1A2 -0.543839 4B2 -0.543839

1075

1B2 -20.651975 1A1 -20.651946 2A1 -11.474943

1076

3A1 -1.544477 2B2 -1.488678 4A1 -0.797205

1077

3B2 -0.744098 1B1 -0.723054 5A1 -0.723054

1078

1A2 -0.543894 4B2 -0.543894

1059

1079

1060

1080

1061

1081

Unoccupied orbitals

1062

6A1 0.213206 2B1 0.213212 7A1 0.228563

1063

5B2 0.353901 3B1 0.402375 8A1 0.402375

1064

9A1 0.697909 10A1 0.751478 6B2 0.785451

1065

2A2 0.867922 7B2 0.867922 11A1 1.056032

1066

4B1 1.056032 12A1 1.387368 8B2 1.389042

1067

9B2 1.425215 5B1 1.589120 13A1 1.589120

1068

3A2 1.706138 10B2 1.706140 4A2 2.122330

1069

11B2 2.122330 14A1 2.396897 6B1 2.396897

1070

15A1 2.554250 7B1 2.554252 16A1 2.728176

1071

12B2 3.150164 5A2 3.358558 13B2 3.358558

1072

17A1 3.369753 18A1 4.359164 14B2 4.525155

1073

19A1 4.526156 20A1 27.370430 21A1 45.390632

1074

15B2 45.452498

1075

1076

1077

SCF total energy = -187.676239822435

1078

kinetic energy = 187.473565147845

1079

nuc. attr. energy = -561.294276853033

1080

elec. rep. energy = 186.144471882753

1081

potential energy = -375.149804970279

1082

virial theorem = 1.998920083465

1082

6A1 0.213876 2B1 0.213882 7A1 0.228829

1083

5B2 0.353934 3B1 0.402399 8A1 0.402399

1084

9A1 0.697672 10A1 0.752816 6B2 0.785553

1085

2A2 0.867880 7B2 0.867881 11A1 1.056243

1086

4B1 1.056243 12A1 1.387662 8B2 1.391768

1087

9B2 1.425387 5B1 1.588896 13A1 1.588896

1088

3A2 1.707219 10B2 1.707222 4A2 2.122247

1089

11B2 2.122247 14A1 2.397756 6B1 2.397756

1090

15A1 2.555779 7B1 2.555781 16A1 2.728778

1091

12B2 3.151488 5A2 3.360339 13B2 3.360339

1092

17A1 3.372097 18A1 4.359425 14B2 4.525591

1093

19A1 4.529239 20A1 27.371062 21A1 45.391322

1094

15B2 45.452783

1095

1096

1097

SCF total energy = -187.676239074371

1098

kinetic energy = 187.482734711428

1099

nuc. attr. energy = -561.396659905873

1100

elec. rep. energy = 186.237686120074

1101

potential energy = -375.158973785800

1102

virial theorem = 1.998968945862

1083

1103

wavefunction norm = 1.000000000000

1084

1104

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

1085

tstop called on diadem.giga.net

1086

Fri Apr 23 14:43:06 2004

1105

tstop called on mac4704.local

1106

Fri Apr 6 12:38:41 2007

1087

1107

1088

user time = 0.08 seconds = 0.00 minutes

1089

system time = 0.00 seconds = 0.00 minutes

1090

total time = 0 seconds = 0.00 minutes

1108

user time = 0.12 seconds = 0.00 minutes

1109

system time = 0.03 seconds = 0.00 minutes

1110

total time = 1 seconds = 0.02 minutes

1091

1111

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

1092

tstart called on diadem.giga.net

1093

Fri Apr 23 14:43:06 2004

1112

tstart called on mac4704.local

1113

Fri Apr 6 12:38:41 2007

1094

1114

1095

1115

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

1096

1116

CINTS: An integrals program written in C

1106

1126

LIBINT's real type length = 64 bit

1107

1127

1108

1128

-CALCULATION CONSTANTS:

1109

Label = DZP SCF optimization of CO2

1129

Label = DZP RHF optimization of CO2

1110

1130

Number of atoms = 3

1111

1131

Number of atomic orbitals = 48

1112

1132

Number of symmetry orbitals = 48

1123

1143

-SCF forces in the reference frame (a.u.):

1124

1144

Atom X Y Z

1125

1145

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

1126

1 0.000000000000 0.000000000000 -0.000263867787

1127

2 0.000000000000 0.001000745699 0.000131933894

1128

3 -0.000000000000 -0.001000745699 0.000131933894

1146

1 0.000000000000 0.000000000000 -0.000270009131

1147

2 0.000000000000 -0.001424729354 0.000135004566

1148

3 0.000000000000 0.001424729354 0.000135004566

1129

1149

1130

1150

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

1131

tstop called on diadem.giga.net

1132

Fri Apr 23 14:43:08 2004

1151

tstop called on mac4704.local

1152

Fri Apr 6 12:38:42 2007

1133

1153

1134

user time = 1.85 seconds = 0.03 minutes

1135

system time = 0.02 seconds = 0.00 minutes

1136

total time = 2 seconds = 0.03 minutes

1154

user time = 2.58 seconds = 0.04 minutes

1155

system time = 0.03 seconds = 0.00 minutes

1156

total time = 1 seconds = 0.02 minutes

1137

1157

1138

1158

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

1139

1159

OPTKING: for internal coordinate optimizations

1140

1160

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

1141

1161

1142

1162

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

1143

6.0 12.00000000 0.0000000005 0.0000000000 -0.0063841904

1144

8.0 15.99491462 -0.0000000004 2.1650817464 -0.0050266126

1145

8.0 15.99491462 -0.0000000004 -2.1650817464 -0.0050266126

1146

0.0000000000 0.0000000000 -0.0002638678

1147

0.0000000000 0.0010007457 0.0001319339

1148

-0.0000000000 -0.0010007457 0.0001319339

1163

6.0 12.00000000 0.0000000000 0.0000000000 -0.0010177729

1164

8.0 15.99491462 0.0000000000 2.1633332745 0.0003817862

1165

8.0 15.99491462 0.0000000000 -2.1633332745 0.0003817862

1166

0.0000000000 0.0000000000 -0.0002700091

1167

0.0000000000 -0.0014247294 0.0001350046

1168

0.0000000000 0.0014247294 0.0001350046

1169

Searching for geometrical constraints...none found.

1149

1170

1150

1171

Simple Internal Coordinates and Values

1151

1172

Stretches

1152

(1 1 2) (1.14571223)

1153

(2 1 3) (1.14571223)

1154

Linear Bends

1155

(3 2 1 3 1) (179.92814731)

1156

(4 2 1 3 2) (179.99999995)

1173

(1 1 2) (1.14478699)

1174

(2 1 3) (1.14478699)

1175

Bends

1176

(3 2 1 3) (179.92586550)

1157

1177

1158

1178

** Taking normal optimization step. **

1159

1179

1160

Current SCF energy before step -187.6762398224

1180

Current SCF energy before step -187.6762390744

1161

1181

1162

1182

Taking geometry step number 4

1163

1183

1164

BuB^t Determinant: 6.221429e-04

1184

BuB^t Determinant: 5.011604e-03

1165

1185

1166

1186

Force Constants read from PSIF_OPTKING

1167

1187

1170

1190

Scaling displacements by 1.000000

1171

1191

1172

1192

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

1173

Value Force Displacement New Value

1174

1 1.1457122277 -0.0082451377 -0.0003557324 1.1453564953

1175

2 1.1457122277 -0.0082451377 -0.0003557324 1.1453564953

1176

3 3.1403385877 0.0015144327 0.0013997206 3.1417383082

1177

4 3.1415926527 -0.0000000000 -0.0000000000 3.1415926527

1178

MAX force: 0.0082451377 RMS force: 0.0058791602

1179

1180

Back-transformation to cartesian coordinates...

1181

Iter RMS Delta(dx) RMS Delta(dq)

1182

2 0.000319439031 0.000155434361

1183

3 0.000060420809 0.000034546768

1184

4 0.000013429071 0.000007678373

1185

5 0.000002984748 0.000001706597

1186

6 0.000000663391 0.000000379309

1187

7 0.000000147445 0.000000084305

1188

8 0.000000032771 0.000000018738

1189

Convergence to displaced geometry took 8 iterations.

1193

Value Force Displacement New Value

1194

1 1.14478699 0.01173723 0.00051323 1.14530022

1195

2 1.14478699 0.01173723 0.00051323 1.14530022

1196

3 3.14029876 0.00128200 0.00142355 3.14172231

1197

MAX force: 0.0117372259 RMS force: 0.0096119451

1198

1199

Back-transformation to cartesian coordinates...

1200

Iter RMS Delta(dx) RMS Delta(dq)

1201

2 0.000329555844 0.000149345585

1202

3 0.000040647133 0.000149713876

1203

4 0.000040747191 0.000149713840

1204

5 0.000040747181 0.000149713837

1205

6 0.000040747181 0.000149713839

1206

7 0.000040747181 0.000149713837

1207

8 0.000040747180 0.000149713838

1208

9 0.000040747181 0.000149713840

1209

10 0.000040747181 0.000149713837

1210

11 0.000040747180 0.000149713839

1211

12 0.000040747181 0.000149713839

1212

13 0.000040747181 0.000149713839

1213

14 0.000040747181 0.000149713839

1214

15 0.000040747181 0.000149713839

1215

16 0.000040747181 0.000149713839

1216

17 0.000040747181 0.000149713842

1217

18 0.000040747182 0.000149713842

1218

19 0.000040747182 0.000149713842

1219

20 0.000040747182 0.000149713840

1220

21 0.000040747181 0.000149713837

1221

22 0.000040747180 0.000149713839

1222

23 0.000040747181 0.000149713839

1223

24 0.000040747181 0.000149713839

1224

25 0.000040747181 0.000149713838

1225

26 0.000040747181 0.000149713839

1226

27 0.000040747181 0.000149713840

1227

28 0.000040747181 0.000149713839

1228

29 0.000040747181 0.000149713840

1229

30 0.000040747181 0.000149713839

1230

31 0.000040747181 0.000149713840

1231

32 0.000040747181 0.000149713838

1232

33 0.000040747181 0.000149713839

1233

34 0.000040747181 0.000149713840

1234

35 0.000040747181 0.000149713839

1235

36 0.000040747181 0.000149713840

1236

37 0.000040747181 0.000149713837

1237

38 0.000040747180 0.000149713839

1238

39 0.000040747181 0.000149713839

1239

40 0.000040747181 0.000149713839

1240

41 0.000040747181 0.000149713839

1241

42 0.000040747181 0.000149713839

1242

43 0.000040747181 0.000149713840

1243

44 0.000040747181 0.000149713838

1244

45 0.000040747181 0.000149713839

1245

46 0.000040747181 0.000149713840

1246

47 0.000040747181 0.000149713839

1247

48 0.000040747181 0.000149713840

1248

49 0.000040747181 0.000149713839

1249

50 0.000040747181 0.000149713840

1250

51 0.000040747181 0.000149713839

1251

52 0.000040747181 0.000149713840

1252

53 0.000040747181 0.000149713837

1253

54 0.000040747181 0.000149713840

1254

55 0.000040747181 0.000149713839

1255

56 0.000040747181 0.000149713840

1256

57 0.000040747181 0.000149713837

1257

58 0.000040747181 0.000149713841

1258

59 0.000040747182 0.000149713840

1259

60 0.000040747181 0.000149713837

1260

Could not converge new geometry in 60 iterations.

1261

Scaling back displacements by half

1262

1263

Back-transformation to cartesian coordinates...

1264

Iter RMS Delta(dx) RMS Delta(dq)

1265

2 0.000164777922 0.000000109486

1266

3 0.000000042369 0.000000000000

1267

Convergence to displaced geometry took 3 iterations.

1190

1268

1191

1269

New Cartesian Geometry in a.u.

1192

6.0 0.0000000005 0.0000000000 -0.0055182129

1193

8.0 -0.0000000005 2.1644099296 -0.0056758816

1194

8.0 -0.0000000005 -2.1644099296 -0.0056758816

1270

6.0 0.0000000000 0.0000000000 -0.0004579955

1271

8.0 0.0000000000 2.1638185702 0.0001718029

1272

8.0 0.0000000000 -2.1638185702 0.0001718029

1195

1273

1196

1274

Geometry written to chkpt

1197

1275

1198

1276

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

1199

1277

1200

1278

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

1201

tstart called on diadem.giga.net

1202

Fri Apr 23 14:43:08 2004

1279

tstart called on mac4704.local

1280

Fri Apr 6 12:38:42 2007

1203

1281

1204

1282

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

1205

1283

CINTS: An integrals program written in C

1215

1293

LIBINT's real type length = 64 bit

1216

1294

1217

1295

-CALCULATION CONSTANTS:

1218

Label = DZP SCF optimization of CO2

1296

Label = DZP RHF optimization of CO2

1219

1297

Number of atoms = 3

1220

1298

Number of atomic orbitals = 48

1221

1299

Number of symmetry orbitals = 48

1228

1306

Wrote 167644 two-electron integrals to IWL file 33

1229

1307

1230

1308

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

1231

tstop called on diadem.giga.net

1232

Fri Apr 23 14:43:08 2004

1309

tstop called on mac4704.local

1310

Fri Apr 6 12:38:43 2007

1233

1311

1234

user time = 0.31 seconds = 0.01 minutes

1235

system time = 0.00 seconds = 0.00 minutes

1236

total time = 0 seconds = 0.00 minutes

1312

user time = 0.52 seconds = 0.01 minutes

1313

system time = 0.05 seconds = 0.00 minutes

1314

total time = 1 seconds = 0.02 minutes

1237

1315

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

1238

tstart called on diadem.giga.net

1239

Fri Apr 23 14:43:08 2004

1316

tstart called on mac4704.local

1317

Fri Apr 6 12:38:43 2007

1240

1318

1241

1319

1242

1320

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

1250

1328

I think the multiplicity is 1.

1251

1329

If this is wrong, please specify the MULTP keyword

1252

1330

1253

label = DZP SCF optimization of CO2

1331

label = DZP RHF optimization of CO2

1254

1332

wfn = SCF

1255

1333

reference = RHF

1256

1334

multiplicity = 1

1257

1335

charge = 0

1258

1336

direct = false

1259

1337

dertype = FIRST

1260

convergence = 13

1338

convergence = 10

1261

1339

maxiter = 40

1262

1340

guess = AUTO

1263

1341

1264

nuclear repulsion energy 59.1385199252885

1342

nuclear repulsion energy 59.1546803849793

1265

1343

1266

1344

using old vector from file30 as initial guess

1267

energy from old vector: -187.67623982

1345

energy from old vector: -187.67623907

1268

1346

1269

1347

level shift = 0.100000

1270

1348

diis scale factor = 1.000000

1273

1351

1274

1352

keeping integrals in 1245120 bytes of core

1275

1353

1276

The lowest eigenvalue of the overlap matrix was 1.281680e-02

1277

1278

1279

Reading Occupations from file30

1354

The lowest eigenvalue of the overlap matrix was 1.280751e-02

1355

1356

1357

Reading Occupations from checkpoint file.

1280

1358

1281

1359

Symmetry block: A1 A2 B1 B2

1282

1360

DOCC: 5 1 1 4

1286

1364

wrote 70135 integrals to file92

1287

1365

1288

1366

iter total energy delta E delta P diiser

1289

1 -187.6762399161 2.468148e+02 0.000000e+00 0.000000e+00

1290

2 -187.6762406475 7.313771e-07 4.542503e-06 2.724434e-04

1291

3 -187.6762407115 6.398312e-08 1.327943e-06 8.540578e-05

1292

4 -187.6762407178 6.292140e-09 3.890139e-07 2.214345e-05

1293

5 -187.6762407186 7.866561e-10 1.474984e-07 8.275655e-06

1294

6 -187.6762407186 6.446044e-11 5.034705e-08 3.108087e-06

1295

7 -187.6762407186 2.529532e-12 1.075072e-08 4.254837e-07

1296

8 -187.6762407186 5.684342e-14 1.338032e-09 8.849047e-08

1297

9 -187.6762407186 0.000000e+00 3.086014e-10 1.360879e-08

1298

10 -187.6762407186 0.000000e+00 5.708390e-11 2.583960e-09

1299

11 -187.6762407186 0.000000e+00 8.191383e-12 2.680366e-10

1300

12 -187.6762407186 -2.842171e-14 1.433442e-12 6.944692e-11

1301

13 -187.6762407186 2.842171e-14 4.862435e-13 3.038833e-11

1302

14 -187.6762407186 -2.842171e-14 1.456014e-13 9.153044e-12

1303

15 -187.6762407186 2.842171e-14 3.682162e-14 1.647409e-12

1367

1 -187.6762400175 2.468309e+02 0.000000e+00 0.000000e+00

1368

2 -187.6762402570 2.394684e-07 2.589623e-06 1.374076e-04

1369

3 -187.6762402777 2.073753e-08 7.346608e-07 4.329500e-05

1370

4 -187.6762402803 2.573813e-09 2.477082e-07 1.598723e-05

1371

5 -187.6762402806 3.304592e-10 9.295009e-08 5.530454e-06

1372

6 -187.6762402807 2.881961e-11 3.308792e-08 2.170533e-06

1373

7 -187.6762402807 1.051603e-12 6.466977e-09 3.007619e-07

1374

8 -187.6762402807 1.705303e-13 8.902162e-10 5.117486e-08

1375

9 -187.6762402807 -2.273737e-13 1.831723e-10 8.646538e-09

1376

10 -187.6762402807 2.842171e-14 3.271796e-11 1.556985e-09

1304

1377

1305

1378

Correcting phases of orbitals.

1306

1379

1307

1380

Orbital energies (a.u.):

1308

1381

1309

1382

Doubly occupied orbitals

1310

1B2 -20.652106 1A1 -20.652078 2A1 -11.475202

1311

3A1 -1.544151 2B2 -1.488356 4A1 -0.797276

1312

3B2 -0.744006 1B1 -0.722801 5A1 -0.722801

1313

1A2 -0.543860 4B2 -0.543860

1383

1B2 -20.652034 1A1 -20.652005 2A1 -11.475060

1384

3A1 -1.544330 2B2 -1.488533 4A1 -0.797237

1385

3B2 -0.744057 1B1 -0.722940 5A1 -0.722940

1386

1A2 -0.543879 4B2 -0.543879

1314

1387

1315

1388

1316

1389

Unoccupied orbitals

1317

6A1 0.213470 2B1 0.213470 7A1 0.228659

1318

5B2 0.353914 3B1 0.402384 8A1 0.402384

1319

9A1 0.697818 10A1 0.751992 6B2 0.785491

1320

2A2 0.867906 7B2 0.867906 11A1 1.056113

1321

4B1 1.056113 12A1 1.387481 8B2 1.390095

1322

9B2 1.425278 5B1 1.589034 13A1 1.589034

1323

3A2 1.706553 10B2 1.706553 11B2 2.122298

1324

4A2 2.122298 6B1 2.397228 14A1 2.397228

1325

15A1 2.554838 7B1 2.554838 16A1 2.728407

1326

12B2 3.150673 5A2 3.359244 13B2 3.359244

1327

17A1 3.370653 18A1 4.359264 14B2 4.525324

1328

19A1 4.527340 20A1 27.370673 21A1 45.390898

1329

15B2 45.452608

1330

1331

1332

SCF total energy = -187.676240718632

1333

kinetic energy = 187.477086033494

1334

nuc. attr. energy = -561.333614009278

1335

elec. rep. energy = 186.180287257152

1336

potential energy = -375.153326752126

1337

virial theorem = 1.998938839118

1390

6A1 0.213695 2B1 0.213696 7A1 0.228750

1391

5B2 0.353925 3B1 0.402392 8A1 0.402392

1392

9A1 0.697738 10A1 0.752444 6B2 0.785525

1393

2A2 0.867892 7B2 0.867892 11A1 1.056185

1394

4B1 1.056185 12A1 1.387580 8B2 1.391016

1395

9B2 1.425337 5B1 1.588958 13A1 1.588958

1396

3A2 1.706919 10B2 1.706919 4A2 2.122270

1397

11B2 2.122270 14A1 2.397518 6B1 2.397518

1398

15A1 2.555355 7B1 2.555355 16A1 2.728611

1399

12B2 3.151121 5A2 3.359846 13B2 3.359846

1400

17A1 3.371446 18A1 4.359353 14B2 4.525471

1401

19A1 4.528383 20A1 27.370886 21A1 45.391131

1402

15B2 45.452704

1403

1404

1405

SCF total energy = -187.676240280653

1406

kinetic energy = 187.480187625510

1407

nuc. attr. energy = -561.368241248428

1408

elec. rep. energy = 186.211813342265

1409

potential energy = -375.156427906163

1410

virial theorem = 1.998955367739

1338

1411

wavefunction norm = 1.000000000000

1339

1412

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

1340

tstop called on diadem.giga.net

1341

Fri Apr 23 14:43:08 2004

1413

tstop called on mac4704.local

1414

Fri Apr 6 12:38:43 2007

1342

1415

1343

user time = 0.07 seconds = 0.00 minutes

1344

system time = 0.00 seconds = 0.00 minutes

1416

user time = 0.10 seconds = 0.00 minutes

1417

system time = 0.03 seconds = 0.00 minutes

1345

1418

total time = 0 seconds = 0.00 minutes

1346

1419

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

1347

tstart called on diadem.giga.net

1348

Fri Apr 23 14:43:08 2004

1420

tstart called on mac4704.local

1421

Fri Apr 6 12:38:43 2007

1349

1422

1350

1423

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

1351

1424

CINTS: An integrals program written in C

1361

1434

LIBINT's real type length = 64 bit

1362

1435

1363

1436

-CALCULATION CONSTANTS:

1364

Label = DZP SCF optimization of CO2

1437

Label = DZP RHF optimization of CO2

1365

1438

Number of atoms = 3

1366

1439

Number of atomic orbitals = 48

1367

1440

Number of symmetry orbitals = 48

1378

1451

-SCF forces in the reference frame (a.u.):

1379

1452

Atom X Y Z

1380

1453

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

1381

1 0.000000000000 0.000000000000 0.000030558357

1382

2 -0.000000000000 0.000070233277 -0.000015279179

1383

3 0.000000000000 -0.000070233277 -0.000015279179

1454

1 0.000000000000 0.000000000000 -0.000121756440

1455

2 0.000000000000 -0.000750307071 0.000060878220

1456

3 0.000000000000 0.000750307071 0.000060878220

1384

1457

1385

1458

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

1386

tstop called on diadem.giga.net

1387

Fri Apr 23 14:43:10 2004

1459

tstop called on mac4704.local

1460

Fri Apr 6 12:38:45 2007

1388

1461

1389

user time = 1.86 seconds = 0.03 minutes

1390

system time = 0.01 seconds = 0.00 minutes

1462

user time = 2.58 seconds = 0.04 minutes

1463

system time = 0.03 seconds = 0.00 minutes

1391

1464

total time = 2 seconds = 0.03 minutes

1392

1465

1393

1466

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

1395

1468

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

1396

1469

1397

1470

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

1398

6.0 12.00000000 0.0000000005 0.0000000000 -0.0055182129

1399

8.0 15.99491462 -0.0000000005 2.1644099296 -0.0056758816

1400

8.0 15.99491462 -0.0000000005 -2.1644099296 -0.0056758816

1401

0.0000000000 0.0000000000 0.0000305584

1402

-0.0000000000 0.0000702333 -0.0000152792

1403

0.0000000000 -0.0000702333 -0.0000152792

1471

6.0 12.00000000 0.0000000000 0.0000000000 -0.0004579955

1472

8.0 15.99491462 0.0000000000 2.1638185702 0.0001718029

1473

8.0 15.99491462 0.0000000000 -2.1638185702 0.0001718029

1474

0.0000000000 0.0000000000 -0.0001217564

1475

0.0000000000 -0.0007503071 0.0000608782

1476

0.0000000000 0.0007503071 0.0000608782

1477

Searching for geometrical constraints...none found.

1404

1478

1405

1479

Simple Internal Coordinates and Values

1406

1480

Stretches

1407

(1 1 2) (1.14535650)

1408

(2 1 3) (1.14535650)

1409

Linear Bends

1410

(3 2 1 3 1) (180.00834754)

1411

(4 2 1 3 2) (179.99999995)

1481

(1 1 2) (1.14504361)

1482

(2 1 3) (1.14504361)

1483

Bends

1484

(3 2 1 3) (179.96664712)

1412

1485

1413

1486

** Taking normal optimization step. **

1414

1487

1415

Current SCF energy before step -187.6762407186

1488

Current SCF energy before step -187.6762402807

1416

1489

1417

1490

Taking geometry step number 5

1418

1491

1419

BuB^t Determinant: 6.221432e-04

1492

BuB^t Determinant: 5.009359e-03

1420

1493

1421

1494

Force Constants read from PSIF_OPTKING

1422

1495

1425

1498

Scaling displacements by 1.000000

1426

1499

1427

1500

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

1428

Value Force Displacement New Value

1429

1 1.1453564953 -0.0005786361 -0.0000247725 1.1453317228

1430

2 1.1453564953 -0.0005786361 -0.0000247725 1.1453317228

1431

3 3.1417383457 -0.0001761646 -0.0001270232 3.1416113225

1432

4 3.1415926527 -0.0000000000 -0.0000000000 3.1415926527

1433

MAX force: 0.0005786361 RMS force: 0.0004185312

1434

1435

Back-transformation to cartesian coordinates...

1436

Iter RMS Delta(dx) RMS Delta(dq)

1437

2 0.000027309669 0.000014116836

1438

3 0.000005487517 0.000003137985

1439

4 0.000001219802 0.000000697532

1440

5 0.000000271146 0.000000155052

1441

6 0.000000060272 0.000000034466

1442

Convergence to displaced geometry took 6 iterations.

1501

Value Force Displacement New Value

1502

1 1.14504361 0.00618142 0.00028395 1.14532756

1503

2 1.14504361 0.00618142 0.00028395 1.14532756

1504

3 3.14101054 0.00057637 0.00060594 3.14161648

1505

MAX force: 0.0061814245 RMS force: 0.0050580700

1506

1507

Back-transformation to cartesian coordinates...

1508

Iter RMS Delta(dx) RMS Delta(dq)

1509

2 0.000164280332 0.000027425420

1510

3 0.000007464506 0.000027512125

1511

4 0.000007488072 0.000027512123

1512

5 0.000007488075 0.000027512141

1513

6 0.000007488079 0.000027512128

1514

7 0.000007488071 0.000027512112

1515

8 0.000007488071 0.000027512141

1516

9 0.000007488081 0.000027512147

1517

10 0.000007488080 0.000027512128

1518

11 0.000007488072 0.000027512120

1519

12 0.000007488073 0.000027512139

1520

13 0.000007488079 0.000027512144

1521

14 0.000007488080 0.000027512131

1522

15 0.000007488071 0.000027512109

1523

16 0.000007488070 0.000027512141

1524

17 0.000007488081 0.000027512147

1525

18 0.000007488080 0.000027512128

1526

19 0.000007488072 0.000027512123

1527

20 0.000007488075 0.000027512141

1528

21 0.000007488079 0.000027512131

1529

22 0.000007488072 0.000027512114

1530

23 0.000007488070 0.000027512125

1531

24 0.000007488072 0.000027512123

1532

25 0.000007488074 0.000027512141

1533

26 0.000007488081 0.000027512144

1534

27 0.000007488078 0.000027512125

1535

28 0.000007488072 0.000027512120

1536

29 0.000007488072 0.000027512125

1537

30 0.000007488072 0.000027512123

1538

31 0.000007488074 0.000027512136

1539

32 0.000007488076 0.000027512125

1540

33 0.000007488072 0.000027512123

1541

34 0.000007488072 0.000027512125

1542

35 0.000007488073 0.000027512125

1543

36 0.000007488074 0.000027512128

1544

37 0.000007488072 0.000027512123

1545

38 0.000007488075 0.000027512141

1546

39 0.000007488079 0.000027512131

1547

40 0.000007488072 0.000027512114

1548

41 0.000007488070 0.000027512125

1549

42 0.000007488072 0.000027512123

1550

43 0.000007488073 0.000027512139

1551

44 0.000007488080 0.000027512147

1552

45 0.000007488079 0.000027512125

1553

46 0.000007488071 0.000027512120

1554

47 0.000007488074 0.000027512141

1555

48 0.000007488079 0.000027512131

1556

49 0.000007488071 0.000027512109

1557

50 0.000007488070 0.000027512139

1558

51 0.000007488080 0.000027512144

1559

52 0.000007488079 0.000027512128

1560

53 0.000007488072 0.000027512120

1561

54 0.000007488073 0.000027512139

1562

55 0.000007488079 0.000027512144

1563

56 0.000007488080 0.000027512131

1564

57 0.000007488072 0.000027512112

1565

58 0.000007488069 0.000027512125

1566

59 0.000007488073 0.000027512125

1567

60 0.000007488072 0.000027512120

1568

Could not converge new geometry in 60 iterations.

1569

Scaling back displacements by half

1570

1571

Back-transformation to cartesian coordinates...

1572

Iter RMS Delta(dx) RMS Delta(dq)

1573

2 0.000082140166 0.000000024195

1574

3 0.000000008554 0.000000000000

1575

Convergence to displaced geometry took 3 iterations.

1443

1576

1444

1577

New Cartesian Geometry in a.u.

1445

6.0 0.0000000005 0.0000000000 -0.0055967985

1446

8.0 -0.0000000005 2.1643631220 -0.0056169270

1447

8.0 -0.0000000005 -2.1643631220 -0.0056169270

1578

6.0 0.0000000000 0.0000000000 -0.0002196521

1579

8.0 0.0000000000 2.1640869380 0.0000823957

1580

8.0 0.0000000000 -2.1640869380 0.0000823957

1448

1581

1449

1582

Geometry written to chkpt

1450

1583

1451

1584

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

1452

1585

1453

1586

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

1454

tstart called on diadem.giga.net

1455

Fri Apr 23 14:43:10 2004

1587

tstart called on mac4704.local

1588

Fri Apr 6 12:38:45 2007

1456

1589

1457

1590

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

1458

1591

CINTS: An integrals program written in C

1468

1601

LIBINT's real type length = 64 bit

1469

1602

1470

1603

-CALCULATION CONSTANTS:

1471

Label = DZP SCF optimization of CO2

1604

Label = DZP RHF optimization of CO2

1472

1605

Number of atoms = 3

1473

1606

Number of atomic orbitals = 48

1474

1607

Number of symmetry orbitals = 48

1481

1614

Wrote 167644 two-electron integrals to IWL file 33

1482

1615

1483

1616

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

1484

tstop called on diadem.giga.net

1485

Fri Apr 23 14:43:10 2004

1617

tstop called on mac4704.local

1618

Fri Apr 6 12:38:45 2007

1486

1619

1487

user time = 0.30 seconds = 0.01 minutes

1488

system time = 0.01 seconds = 0.00 minutes

1620

user time = 0.52 seconds = 0.01 minutes

1621

system time = 0.05 seconds = 0.00 minutes

1489

1622

total time = 0 seconds = 0.00 minutes

1490

1623

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

1491

tstart called on diadem.giga.net

1492

Fri Apr 23 14:43:10 2004

1624

tstart called on mac4704.local

1625

Fri Apr 6 12:38:45 2007

1493

1626

1494

1627

1495

1628

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

1503

1636

I think the multiplicity is 1.

1504

1637

If this is wrong, please specify the MULTP keyword

1505

1638

1506

label = DZP SCF optimization of CO2

1639

label = DZP RHF optimization of CO2

1507

1640

wfn = SCF

1508

1641

reference = RHF

1509

1642

multiplicity = 1

1510

1643

charge = 0

1511

1644

direct = false

1512

1645

dertype = FIRST

1513

convergence = 13

1646

convergence = 10

1514

1647

maxiter = 40

1515

1648

guess = AUTO

1516

1649

1517

nuclear repulsion energy 59.1397989984142

1650

nuclear repulsion energy 59.1473460789445

1518

1651

1519

1652

using old vector from file30 as initial guess

1520

energy from old vector: -187.67624072

1653

energy from old vector: -187.67624028

1521

1654

1522

1655

level shift = 0.100000

1523

1656

diis scale factor = 1.000000

1526

1659

1527

1660

keeping integrals in 1245120 bytes of core

1528

1661

1529

The lowest eigenvalue of the overlap matrix was 1.281607e-02

1530

1531

1532

Reading Occupations from file30

1662

The lowest eigenvalue of the overlap matrix was 1.281173e-02

1663

1664

1665

Reading Occupations from checkpoint file.

1533

1666

1534

1667

Symmetry block: A1 A2 B1 B2

1535

1668

DOCC: 5 1 1 4

1539

1672

wrote 70135 integrals to file92

1540

1673

1541

1674

iter total energy delta E delta P diiser

1542

1 -187.6762407186 2.468160e+02 0.000000e+00 0.000000e+00

1543

2 -187.6762407240 5.379661e-09 3.903699e-07 2.466181e-05

1544

3 -187.6762407245 4.750405e-10 1.166505e-07 7.749539e-06

1545

4 -187.6762407245 3.765876e-11 3.061793e-08 1.709164e-06

1546

5 -187.6762407245 4.774847e-12 1.174929e-08 6.251395e-07

1547

6 -187.6762407245 3.410605e-13 3.825797e-09 2.229552e-07

1548

7 -187.6762407245 0.000000e+00 8.715623e-10 2.859668e-08

1549

8 -187.6762407245 2.842171e-14 9.962366e-11 7.050997e-09

1550

9 -187.6762407245 -2.842171e-14 2.448629e-11 1.216591e-09

1551

10 -187.6762407245 2.842171e-14 4.771655e-12 2.045370e-10

1552

11 -187.6762407245 -2.842171e-14 6.860244e-13 2.265579e-11

1553

12 -187.6762407245 0.000000e+00 1.136540e-13 6.337739e-12

1554

13 -187.6762407245 0.000000e+00 4.042385e-14 2.406906e-12

1675

1 -187.6762405515 2.468236e+02 0.000000e+00 0.000000e+00

1676

2 -187.6762406073 5.584974e-08 1.246875e-06 6.078560e-05

1677

3 -187.6762406121 4.828308e-09 3.475367e-07 1.845116e-05

1678

4 -187.6762406128 6.753282e-10 1.274086e-07 8.873664e-06

1679

5 -187.6762406129 9.117684e-11 4.809014e-08 2.915077e-06

1680

6 -187.6762406129 8.071765e-12 1.741804e-08 1.187775e-06

1681

7 -187.6762406129 0.000000e+00 3.174361e-09 1.594677e-07

1682

8 -187.6762406129 -5.684342e-14 4.654477e-10 2.366019e-08

1683

9 -187.6762406129 1.989520e-13 8.769109e-11 4.177705e-09

1555

1684

1556

1685

Correcting phases of orbitals.

1557

1686

1558

1687

Orbital energies (a.u.):

1559

1688

1560

1689

Doubly occupied orbitals

1561

1B2 -20.652100 1A1 -20.652072 2A1 -11.475191

1562

3A1 -1.544165 2B2 -1.488370 4A1 -0.797272

1563

3B2 -0.744010 1B1 -0.722812 5A1 -0.722812

1564

1A2 -0.543862 4B2 -0.543862

1690

1B2 -20.652067 1A1 -20.652038 2A1 -11.475124

1691

3A1 -1.544249 2B2 -1.488453 4A1 -0.797254

1692

3B2 -0.744034 1B1 -0.722877 5A1 -0.722877

1693

1A2 -0.543871 4B2 -0.543871

1565

1694

1566

1695

1567

1696

Unoccupied orbitals

1568

6A1 0.213488 2B1 0.213488 7A1 0.228666

1569

5B2 0.353915 3B1 0.402385 8A1 0.402385

1570

9A1 0.697811 10A1 0.752027 6B2 0.785494

1571

2A2 0.867905 7B2 0.867905 11A1 1.056119

1572

4B1 1.056119 12A1 1.387489 8B2 1.390168

1573

9B2 1.425283 5B1 1.589028 13A1 1.589028

1574

3A2 1.706582 10B2 1.706582 4A2 2.122296

1575

11B2 2.122296 14A1 2.397251 6B1 2.397251

1576

15A1 2.554879 7B1 2.554879 16A1 2.728423

1577

12B2 3.150709 5A2 3.359291 13B2 3.359291

1578

17A1 3.370716 18A1 4.359271 14B2 4.525335

1579

19A1 4.527423 20A1 27.370689 21A1 45.390916

1580

15B2 45.452616

1581

1582

1583

SCF total energy = -187.676240724539

1584

kinetic energy = 187.477331437589

1585

nuc. attr. energy = -561.336354666799

1586

elec. rep. energy = 186.182782504671

1587

potential energy = -375.153572162128

1588

virial theorem = 1.998940146679

1697

6A1 0.213593 2B1 0.213593 7A1 0.228708

1698

5B2 0.353920 3B1 0.402388 8A1 0.402388

1699

9A1 0.697774 10A1 0.752239 6B2 0.785510

1700

2A2 0.867898 7B2 0.867898 11A1 1.056152

1701

4B1 1.056152 12A1 1.387535 8B2 1.390598

1702

9B2 1.425310 5B1 1.588992 13A1 1.588992

1703

3A2 1.706753 10B2 1.706753 11B2 2.122283

1704

4A2 2.122283 14A1 2.397386 6B1 2.397386

1705

15A1 2.555120 7B1 2.555120 16A1 2.728518

1706

12B2 3.150918 5A2 3.359573 13B2 3.359573

1707

17A1 3.371086 18A1 4.359313 14B2 4.525404

1708

19A1 4.527910 20A1 27.370789 21A1 45.391025

1709

15B2 45.452661

1710

1711

1712

SCF total energy = -187.676240612908

1713

kinetic energy = 187.478779705045

1714

nuc. attr. energy = -561.352525829484

1715

elec. rep. energy = 186.197505511531

1716

potential energy = -375.155020317953

1717

virial theorem = 1.998947864113

1589

1718

wavefunction norm = 1.000000000000

1590

1719

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

1591

tstop called on diadem.giga.net

1592

Fri Apr 23 14:43:10 2004

1720

tstop called on mac4704.local

1721

Fri Apr 6 12:38:45 2007

1593

1722

1594

user time = 0.04 seconds = 0.00 minutes

1595

system time = 0.02 seconds = 0.00 minutes

1723

user time = 0.10 seconds = 0.00 minutes

1724

system time = 0.03 seconds = 0.00 minutes

1596

1725

total time = 0 seconds = 0.00 minutes

1597

1726

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

1598

tstart called on diadem.giga.net

1599

Fri Apr 23 14:43:10 2004

1727

tstart called on mac4704.local

1728

Fri Apr 6 12:38:45 2007

1600

1729

1601

1730

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

1602

1731

CINTS: An integrals program written in C

1612

1741

LIBINT's real type length = 64 bit

1613

1742

1614

1743

-CALCULATION CONSTANTS:

1615

Label = DZP SCF optimization of CO2

1744

Label = DZP RHF optimization of CO2

1616

1745

Number of atoms = 3

1617

1746

Number of atomic orbitals = 48

1618

1747

Number of symmetry orbitals = 48

1629

1758

-SCF forces in the reference frame (a.u.):

1630

1759

Atom X Y Z

1631

1760

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

1632

1 0.000000000000 0.000000000000 0.000003900413

1633

2 0.000000000000 0.000005338323 -0.000001950207

1634

3 0.000000000000 -0.000005338323 -0.000001950207

1761

1 0.000000000000 0.000000000000 -0.000058461259

1762

2 0.000000000000 -0.000377743926 0.000029230629

1763

3 0.000000000000 0.000377743926 0.000029230629

1635

1764

1636

1765

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

1637

tstop called on diadem.giga.net

1638

Fri Apr 23 14:43:12 2004

1766

tstop called on mac4704.local

1767

Fri Apr 6 12:38:47 2007

1639

1768

1640

user time = 1.85 seconds = 0.03 minutes

1641

system time = 0.01 seconds = 0.00 minutes

1769

user time = 2.58 seconds = 0.04 minutes

1770

system time = 0.03 seconds = 0.00 minutes

1642

1771

total time = 2 seconds = 0.03 minutes

1643

1772

1644

1773

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

1646

1775

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

1647

1776

1648

1777

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

1649

6.0 12.00000000 0.0000000005 0.0000000000 -0.0055967985

1650

8.0 15.99491462 -0.0000000005 2.1643631220 -0.0056169270

1651

8.0 15.99491462 -0.0000000005 -2.1643631220 -0.0056169270

1652

0.0000000000 0.0000000000 0.0000039004

1653

0.0000000000 0.0000053383 -0.0000019502

1654

0.0000000000 -0.0000053383 -0.0000019502

1778

6.0 12.00000000 0.0000000000 0.0000000000 -0.0002196521

1779

8.0 15.99491462 0.0000000000 2.1640869380 0.0000823957

1780

8.0 15.99491462 0.0000000000 -2.1640869380 0.0000823957

1781

0.0000000000 0.0000000000 -0.0000584613

1782

0.0000000000 -0.0003777439 0.0000292306

1783

0.0000000000 0.0003777439 0.0000292306

1784

Searching for geometrical constraints...none found.

1655

1785

1656

1786

Simple Internal Coordinates and Values

1657

1787

Stretches

1658

(1 1 2) (1.14533172)

1659

(2 1 3) (1.14533172)

1660

Linear Bends

1661

(3 2 1 3 1) (180.00106570)

1662

(4 2 1 3 2) (179.99999995)

1788

(1 1 2) (1.14518558)

1789

(2 1 3) (1.14518558)

1790

Bends

1791

(3 2 1 3) (179.98400613)

1663

1792

1664

1793

** Taking normal optimization step. **

1665

1794

1666

Current SCF energy before step -187.6762407245

1795

Current SCF energy before step -187.6762406129

1667

1796

1668

1797

Taking geometry step number 6

1669

1798

1670

BuB^t Determinant: 6.221432e-04

1799

BuB^t Determinant: 5.008118e-03

1671

1800

1672

1801

Force Constants read from PSIF_OPTKING

1673

1802

1676

1805

Scaling displacements by 1.000000

1677

1806

1678

1807

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

1679

Value Force Displacement New Value

1680

1 1.1453317228 -0.0000439810 -0.0000020456 1.1453296772

1681

2 1.1453317228 -0.0000439810 -0.0000020456 1.1453296772

1682

3 3.1416112536 -0.0000224923 -0.0000185478 3.1415927057

1683

4 3.1415926527 -0.0000000000 -0.0000000000 3.1415926527

1684

MAX force: 0.0000439810 RMS force: 0.0000330702

1685

1686

Back-transformation to cartesian coordinates...

1687

Iter RMS Delta(dx) RMS Delta(dq)

1688

2 0.000003731693 0.000002061476

1689

3 0.000000801340 0.000000458243

1690

4 0.000000178129 0.000000101862

1691

5 0.000000039596 0.000000022643

1692

Convergence to displaced geometry took 5 iterations.

1693

1694

New Cartesian Geometry in a.u.

1695

6.0 0.0000000005 0.0000000000 -0.0056082387

1696

8.0 -0.0000000005 2.1643592566 -0.0056083442

1697

8.0 -0.0000000005 -2.1643592566 -0.0056083442

1698

1699

Geometry written to chkpt

1700

1701

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

1702

1703

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

1704

tstart called on diadem.giga.net

1705

Fri Apr 23 14:43:12 2004

1706

1707

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

1708

CINTS: An integrals program written in C

1709

Justin T. Fermann and Edward F. Valeev

1710

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

1711

1712

1713

-OPTIONS:

1714

Print level = 1

1715

Integral tolerance = 1e-15

1716

Max. memory to use = 2500000 double words

1717

Number of threads = 1

1718

LIBINT's real type length = 64 bit

1719

1720

-CALCULATION CONSTANTS:

1721

Label = DZP SCF optimization of CO2

1722

Number of atoms = 3

1723

Number of atomic orbitals = 48

1724

Number of symmetry orbitals = 48

1725

Maximum AM in the basis = 2

1726

1727

-SYMMETRY INFORMATION;

1728

Computational point group = C2v

1729

Number of irreps = 4

1730

1731

Wrote 167593 two-electron integrals to IWL file 33

1732

1733

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

1734

tstop called on diadem.giga.net

1735

Fri Apr 23 14:43:13 2004

1736

1737

user time = 0.26 seconds = 0.00 minutes

1738

system time = 0.06 seconds = 0.00 minutes

1739

total time = 1 seconds = 0.02 minutes

1740

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

1741

tstart called on diadem.giga.net

1742

Fri Apr 23 14:43:13 2004

1743

1744

1745

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

1746

1747

CSCF3.0: An SCF program written in C

1748

1749

Written by too many people to mention here

1750

1751

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

1752

1753

I think the multiplicity is 1.

1754

If this is wrong, please specify the MULTP keyword

1755

1756

label = DZP SCF optimization of CO2

1757

wfn = SCF

1758

reference = RHF

1759

multiplicity = 1

1760

charge = 0

1761

direct = false

1762

dertype = FIRST

1763

convergence = 13

1764

maxiter = 40

1765

guess = AUTO

1766

1767

nuclear repulsion energy 59.1399046218142

1768

1769

using old vector from file30 as initial guess

1770

energy from old vector: -187.67624072

1808

Value Force Displacement New Value

1809

1 1.14518558 0.00311209 0.00014383 1.14532941

1810

2 1.14518558 0.00311209 0.00014383 1.14532941

1811

3 3.14131351 0.00027628 0.00028152 3.14159502

1812

MAX force: 0.0031120932 RMS force: 0.0025460153

1813

1814

Back-transformation to cartesian coordinates...

1815

Iter RMS Delta(dx) RMS Delta(dq)

1816

2 0.000080959665 0.000002716281

1817

3 0.000000739350 0.000002736809

1818

4 0.000000744892 0.000002736620

1819

5 0.000000744829 0.000002736593

1820

6 0.000000744842 0.000002736647

1821

7 0.000000744824 0.000002736458

1822

8 0.000000744767 0.000002736539

1823

9 0.000000744851 0.000002736836

1824

10 0.000000744909 0.000002736647

1825

11 0.000000744824 0.000002736458

1826

12 0.000000744769 0.000002736485

1827

13 0.000000744801 0.000002736620

1828

14 0.000000744836 0.000002736620

1829

15 0.000000744843 0.000002736647

1830

16 0.000000744844 0.000002736620

1831

17 0.000000744841 0.000002736620

1832

18 0.000000744827 0.000002736485

1833

19 0.000000744761 0.000002736404

1834

20 0.000000744782 0.000002736620

1835

21 0.000000744829 0.000002736593

1836

22 0.000000744842 0.000002736647

1837

23 0.000000744826 0.000002736458

1838

24 0.000000744764 0.000002736431

1839

25 0.000000744772 0.000002736485

1840

26 0.000000744769 0.000002736431

1841

27 0.000000744780 0.000002736593

1842

28 0.000000744834 0.000002736620

1843

29 0.000000744827 0.000002736485

1844

30 0.000000744759 0.000002736404

1845

31 0.000000744785 0.000002736647

1846

32 0.000000744840 0.000002736593

1847

33 0.000000744830 0.000002736620

1848

34 0.000000744838 0.000002736620

1849

35 0.000000744836 0.000002736620

1850

36 0.000000744844 0.000002736647

1851

37 0.000000744842 0.000002736620

1852

38 0.000000744847 0.000002736647

1853

39 0.000000744831 0.000002736485

1854

40 0.000000744770 0.000002736431

1855

41 0.000000744777 0.000002736593

1856

42 0.000000744844 0.000002736647

1857

43 0.000000744818 0.000002736431

1858

44 0.000000744765 0.000002736458

1859

45 0.000000744770 0.000002736566

1860

46 0.000000744865 0.000002736836

1861

47 0.000000744887 0.000002736593

1862

48 0.000000744843 0.000002736647

1863

49 0.000000744822 0.000002736458

1864

50 0.000000744775 0.000002736512

1865

51 0.000000744804 0.000002736620

1866

52 0.000000744851 0.000002736647

1867

53 0.000000744818 0.000002736431

1868

54 0.000000744763 0.000002736512

1869

55 0.000000744819 0.000002736647

1870

56 0.000000744826 0.000002736458

1871

57 0.000000744761 0.000002736431

1872

58 0.000000744780 0.000002736593

1873

59 0.000000744835 0.000002736620

1874

60 0.000000744823 0.000002736458

1875

Could not converge new geometry in 60 iterations.

1876

Scaling back displacements by half

1877

1878

Back-transformation to cartesian coordinates...

1879

Iter RMS Delta(dx) RMS Delta(dq)

1880

2 0.000040479832 0.000000005604

1881

3 0.000000001928 0.000000000001

1882

Convergence to displaced geometry took 3 iterations.

1883

1884

New Cartesian Geometry in a.u.

1885

6.0 0.0000000000 0.0000000000 -0.0001089004

1886

8.0 0.0000000000 2.1642228527 0.0000408506

1887

8.0 0.0000000000 -2.1642228527 0.0000408506

1888

1889

Geometry written to chkpt

1890

1891

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

1892

1893

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

1894

tstart called on mac4704.local

1895

Fri Apr 6 12:38:47 2007

1896

1897

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

1898

CINTS: An integrals program written in C

1899

Justin T. Fermann and Edward F. Valeev

1900

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

1901

1902

1903

-OPTIONS:

1904

Print level = 1

1905

Integral tolerance = 1e-15

1906

Max. memory to use = 2500000 double words

1907

Number of threads = 1

1908

LIBINT's real type length = 64 bit

1909

1910

-CALCULATION CONSTANTS:

1911

Label = DZP RHF optimization of CO2

1912

Number of atoms = 3

1913

Number of atomic orbitals = 48

1914

Number of symmetry orbitals = 48

1915

Maximum AM in the basis = 2

1916

1917

-SYMMETRY INFORMATION;

1918

Computational point group = C2v

1919

Number of irreps = 4

1920

1921

Wrote 167644 two-electron integrals to IWL file 33

1922

1923

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

1924

tstop called on mac4704.local

1925

Fri Apr 6 12:38:47 2007

1926

1927

user time = 0.52 seconds = 0.01 minutes

1928

system time = 0.05 seconds = 0.00 minutes

1929

total time = 0 seconds = 0.00 minutes

1930

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

1931

tstart called on mac4704.local

1932

Fri Apr 6 12:38:47 2007

1933

1934

1935

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

1936

1937

CSCF3.0: An SCF program written in C

1938

1939

Written by too many people to mention here

1940

1941

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

1942

1943

I think the multiplicity is 1.

1944

If this is wrong, please specify the MULTP keyword

1945

1946

label = DZP RHF optimization of CO2

1947

wfn = SCF

1948

reference = RHF

1949

multiplicity = 1

1950

charge = 0

1951

direct = false

1952

dertype = FIRST

1953

convergence = 10

1954

maxiter = 40

1955

guess = AUTO

1956

1957

nuclear repulsion energy 59.1436319104510

1958

1959

using old vector from file30 as initial guess

1960

energy from old vector: -187.67624061

1961

1962

level shift = 0.100000

1963

diis scale factor = 1.000000

1964

iterations before extrapolation = 0

1965

6 error matrices will be kept

1966

1967

keeping integrals in 1245120 bytes of core

1968

1969

The lowest eigenvalue of the overlap matrix was 1.281386e-02

1970

1971

1972

Reading Occupations from checkpoint file.

1973

1974

Symmetry block: A1 A2 B1 B2

1975

DOCC: 5 1 1 4

1976

SOCC: 0 0 0 0

1977

1978

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

1979

wrote 70135 integrals to file92

1980

1981

iter total energy delta E delta P diiser

1982

1 -187.6762406820 2.468199e+02 0.000000e+00 0.000000e+00

1983

2 -187.6762406953 1.329704e-08 6.078150e-07 3.077546e-05

1984

3 -187.6762406964 1.150056e-09 1.686229e-07 8.577323e-06

1985

4 -187.6762406966 1.656417e-10 6.321361e-08 4.500182e-06

1986

5 -187.6762406966 2.268052e-11 2.396259e-08 1.456743e-06

1987

6 -187.6762406966 2.359002e-12 8.713075e-09 6.004135e-07

1988

7 -187.6762406966 -5.684342e-14 1.550982e-09 7.938565e-08

1989

8 -187.6762406966 -5.684342e-14 2.316499e-10 1.129897e-08

1990

9 -187.6762406966 8.526513e-14 4.244947e-11 2.012364e-09

1991

1992

Correcting phases of orbitals.

1993

1994

Orbital energies (a.u.):

1995

1996

Doubly occupied orbitals

1997

1B2 -20.652083 1A1 -20.652055 2A1 -11.475157

1998

3A1 -1.544207 2B2 -1.488412 4A1 -0.797263

1999

3B2 -0.744022 1B1 -0.722845 5A1 -0.722845

2000

1A2 -0.543866 4B2 -0.543866

2001

2002

2003

Unoccupied orbitals

2004

6A1 0.213541 2B1 0.213541 7A1 0.228688

2005

5B2 0.353917 3B1 0.402386 8A1 0.402386

2006

9A1 0.697792 10A1 0.752135 6B2 0.785502

2007

2A2 0.867901 7B2 0.867901 11A1 1.056136

2008

4B1 1.056136 12A1 1.387513 8B2 1.390386

2009

9B2 1.425296 5B1 1.589010 13A1 1.589010

2010

3A2 1.706669 10B2 1.706669 11B2 2.122289

2011

4A2 2.122289 6B1 2.397320 14A1 2.397320

2012

15A1 2.555001 7B1 2.555001 16A1 2.728471

2013

12B2 3.150815 5A2 3.359434 13B2 3.359434

2014

17A1 3.370904 18A1 4.359292 14B2 4.525370

2015

19A1 4.527670 20A1 27.370740 21A1 45.390971

2016

15B2 45.452639

2017

2018

2019

SCF total energy = -187.676240696621

2020

kinetic energy = 187.478066901920

2021

nuc. attr. energy = -561.344567444238

2022

elec. rep. energy = 186.190259845697

2023

potential energy = -375.154307598541

2024

virial theorem = 1.998944065621

2025

wavefunction norm = 1.000000000000

2026

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

2027

tstop called on mac4704.local

2028

Fri Apr 6 12:38:47 2007

2029

2030

user time = 0.10 seconds = 0.00 minutes

2031

system time = 0.03 seconds = 0.00 minutes

2032

total time = 0 seconds = 0.00 minutes

2033

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

2034

tstart called on mac4704.local

2035

Fri Apr 6 12:38:48 2007

2036

2037

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

2038

CINTS: An integrals program written in C

2039

Justin T. Fermann and Edward F. Valeev

2040

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

2041

2042

2043

-OPTIONS:

2044

Print level = 1

2045

Integral tolerance = 1e-15

2046

Max. memory to use = 2500000 double words

2047

Number of threads = 1

2048

LIBINT's real type length = 64 bit

2049

2050

-CALCULATION CONSTANTS:

2051

Label = DZP RHF optimization of CO2

2052

Number of atoms = 3

2053

Number of atomic orbitals = 48

2054

Number of symmetry orbitals = 48

2055

Maximum AM in the basis = 2

2056

2057

-SYMMETRY INFORMATION;

2058

Computational point group = C2v

2059

Number of irreps = 4

2060

Rotational invariance condition satisfied.

2061

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

2062

So long..

2063

2064

2065

-SCF forces in the reference frame (a.u.):

2066

Atom X Y Z

2067

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

2068

1 0.000000000000 0.000000000000 -0.000029001071

2069

2 0.000000000000 -0.000189180058 0.000014500535

2070

3 0.000000000000 0.000189180058 0.000014500535

2071

2072

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

2073

tstop called on mac4704.local

2074

Fri Apr 6 12:38:49 2007

2075

2076

user time = 2.58 seconds = 0.04 minutes

2077

system time = 0.03 seconds = 0.00 minutes

2078

total time = 1 seconds = 0.02 minutes

2079

2080

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

2081

OPTKING: for internal coordinate optimizations

2082

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

2083

2084

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

2085

6.0 12.00000000 0.0000000000 0.0000000000 -0.0001089004

2086

8.0 15.99491462 0.0000000000 2.1642228527 0.0000408506

2087

8.0 15.99491462 0.0000000000 -2.1642228527 0.0000408506

2088

0.0000000000 0.0000000000 -0.0000290011

2089

0.0000000000 -0.0001891801 0.0000145005

2090

0.0000000000 0.0001891801 0.0000145005

2091

Searching for geometrical constraints...none found.

2092

2093

Simple Internal Coordinates and Values

2094

Stretches

2095

(1 1 2) (1.14525750)

2096

(2 1 3) (1.14525750)

2097

Bends

2098

(3 2 1 3) (179.99207096)

2099

2100

** Taking normal optimization step. **

2101

2102

Current SCF energy before step -187.6762406966

2103

2104

Taking geometry step number 7

2105

2106

BuB^t Determinant: 5.007489e-03

2107

2108

Force Constants read from PSIF_OPTKING

2109

2110

Performing BFGS Hessian update with previous 6 gradient(s).

2111

2112

Scaling displacements by 1.000000

2113

2114

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

2115

Value Force Displacement New Value

2116

1 1.14525750 0.00155859 0.00007214 1.14532964

2117

2 1.14525750 0.00155859 0.00007214 1.14532964

2118

3 3.14145427 0.00013694 0.00013851 3.14159277

2119

MAX force: 0.0015585935 RMS force: 0.0012750399

2120

2121

Back-transformation to cartesian coordinates...

2122

Iter RMS Delta(dx) RMS Delta(dq)

2123

2 0.000040377441 0.000000131404

2124

3 0.000000035176 0.000000134835

2125

Convergence to displaced geometry took 3 iterations.

2126

2127

New Cartesian Geometry in a.u.

2128

6.0 0.0000000000 0.0000000000 -0.0000000892

2129

8.0 0.0000000000 2.1643591876 0.0000000335

2130

8.0 0.0000000000 -2.1643591876 0.0000000335

2131

2132

Geometry written to chkpt

2133

2134

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

2135

2136

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

2137

tstart called on mac4704.local

2138

Fri Apr 6 12:38:49 2007

2139

2140

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

2141

CINTS: An integrals program written in C

2142

Justin T. Fermann and Edward F. Valeev

2143

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

2144

2145

2146

-OPTIONS:

2147

Print level = 1

2148

Integral tolerance = 1e-15

2149

Max. memory to use = 2500000 double words

2150

Number of threads = 1

2151

LIBINT's real type length = 64 bit

2152

2153

-CALCULATION CONSTANTS:

2154

Label = DZP RHF optimization of CO2

2155

Number of atoms = 3

2156

Number of atomic orbitals = 48

2157

Number of symmetry orbitals = 48

2158

Maximum AM in the basis = 2

2159

2160

-SYMMETRY INFORMATION;

2161

Computational point group = C2v

2162

Number of irreps = 4

2163

2164

Wrote 167600 two-electron integrals to IWL file 33

2165

2166

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

2167

tstop called on mac4704.local

2168

Fri Apr 6 12:38:50 2007

2169

2170

user time = 0.50 seconds = 0.01 minutes

2171

system time = 0.05 seconds = 0.00 minutes

2172

total time = 1 seconds = 0.02 minutes

2173

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

2174

tstart called on mac4704.local

2175

Fri Apr 6 12:38:50 2007

2176

2177

2178

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

2179

2180

CSCF3.0: An SCF program written in C

2181

2182

Written by too many people to mention here

2183

2184

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

2185

2186

I think the multiplicity is 1.

2187

If this is wrong, please specify the MULTP keyword

2188

2189

label = DZP RHF optimization of CO2

2190

wfn = SCF

2191

reference = RHF

2192

multiplicity = 1

2193

charge = 0

2194

direct = false

2195

dertype = FIRST

2196

convergence = 10

2197

maxiter = 40

2198

guess = AUTO

2199

2200

nuclear repulsion energy 59.1399065056142

2201

2202

using old vector from file30 as initial guess

2203

energy from old vector: -187.67624070

1771

2204

1772

2205

level shift = 0.100000

1773

2206

diis scale factor = 1.000000

1779

2212

The lowest eigenvalue of the overlap matrix was 1.281601e-02

1780

2213

1781

2214

1782

Reading Occupations from file30

2215

Reading Occupations from checkpoint file.

1783

2216

1784

2217

Symmetry block: A1 A2 B1 B2

1785

2218

DOCC: 5 1 1 4

1789

2222

wrote 70129 integrals to file92

1790

2223

1791

2224

iter total energy delta E delta P diiser

1792

1 -187.6762407245 2.468161e+02 0.000000e+00 0.000000e+00

1793

2 -187.6762407246 1.006697e-10 5.353040e-08 3.589586e-06

1794

3 -187.6762407246 9.038104e-12 1.655551e-08 1.128158e-06

1795

4 -187.6762407246 4.547474e-13 3.717422e-09 2.244576e-07

1796

5 -187.6762407246 5.684342e-14 1.323591e-09 7.456074e-08

1797

6 -187.6762407246 0.000000e+00 4.003496e-10 2.016716e-08

1798

7 -187.6762407246 0.000000e+00 1.011921e-10 4.159305e-09

1799

8 -187.6762407246 0.000000e+00 1.028131e-11 7.067663e-10

1800

9 -187.6762407246 0.000000e+00 2.491731e-12 1.493580e-10

1801

10 -187.6762407246 0.000000e+00 5.897232e-13 2.415102e-11

1802

11 -187.6762407246 0.000000e+00 8.930981e-14 3.274110e-12

2225

1 -187.6762407101 2.468161e+02 0.000000e+00 0.000000e+00

2226

2 -187.6762407233 1.315496e-08 6.044138e-07 3.086448e-05

2227

3 -187.6762407244 1.137806e-09 1.675097e-07 8.430195e-06

2228

4 -187.6762407246 1.652154e-10 6.311804e-08 4.518700e-06

2229

5 -187.6762407246 2.262368e-11 2.395594e-08 1.455781e-06

2230

6 -187.6762407246 2.074785e-12 8.718309e-09 6.025717e-07

2231

7 -187.6762407246 5.684342e-14 1.543146e-09 7.938436e-08

2232

8 -187.6762407246 2.842171e-14 2.315067e-10 1.117941e-08

2233

9 -187.6762407246 -5.684342e-14 4.214514e-11 1.994281e-09

1803

2234

1804

2235

Correcting phases of orbitals.

1805

2236

1808

2239

Doubly occupied orbitals

1809

2240

1B2 -20.652100 1A1 -20.652071 2A1 -11.475190

1810

2241

3A1 -1.544166 2B2 -1.488371 4A1 -0.797272

1811

3B2 -0.744011 5A1 -0.722813 1B1 -0.722813

2242

3B2 -0.744011 1B1 -0.722813 5A1 -0.722813

1812

2243

1A2 -0.543862 4B2 -0.543862

1813

2244

1814

2245

1815

2246

Unoccupied orbitals

1816

6A1 0.213489 2B1 0.213489 7A1 0.228667

1817

5B2 0.353915 3B1 0.402385 8A1 0.402385

1818

9A1 0.697811 10A1 0.752030 6B2 0.785494

1819

2A2 0.867905 7B2 0.867905 4B1 1.056120

1820

11A1 1.056120 12A1 1.387490 8B2 1.390174

1821

9B2 1.425283 5B1 1.589027 13A1 1.589027

1822

3A2 1.706585 10B2 1.706585 11B2 2.122296

1823

4A2 2.122296 6B1 2.397253 14A1 2.397253

1824

15A1 2.554882 7B1 2.554882 16A1 2.728424

1825

12B2 3.150711 5A2 3.359295 13B2 3.359295

1826

17A1 3.370721 18A1 4.359272 14B2 4.525336

1827

19A1 4.527430 20A1 27.370691 21A1 45.390918

1828

15B2 45.452616

1829

1830

1831

SCF total energy = -187.676240724599

1832

kinetic energy = 187.477351703086

1833

nuc. attr. energy = -561.336580985421

1834

elec. rep. energy = 186.182988557736

1835

potential energy = -375.153592427685

1836

virial theorem = 1.998940254660

1837

wavefunction norm = 1.000000000000

1838

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

1839

tstop called on diadem.giga.net

1840

Fri Apr 23 14:43:13 2004

1841

1842

user time = 0.05 seconds = 0.00 minutes

1843

system time = 0.03 seconds = 0.00 minutes

1844

total time = 0 seconds = 0.00 minutes

1845

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

1846

tstart called on diadem.giga.net

1847

Fri Apr 23 14:43:13 2004

1848

1849

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

1850

CINTS: An integrals program written in C

1851

Justin T. Fermann and Edward F. Valeev

1852

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

1853

1854

1855

-OPTIONS:

1856

Print level = 1

1857

Integral tolerance = 1e-15

1858

Max. memory to use = 2500000 double words

1859

Number of threads = 1

1860

LIBINT's real type length = 64 bit

1861

1862

-CALCULATION CONSTANTS:

1863

Label = DZP SCF optimization of CO2

1864

Number of atoms = 3

1865

Number of atomic orbitals = 48

1866

Number of symmetry orbitals = 48

1867

Maximum AM in the basis = 2

1868

1869

-SYMMETRY INFORMATION;

1870

Computational point group = C2v

1871

Number of irreps = 4

1872

Rotational invariance condition satisfied.

1873

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

1874

So long..

1875

1876

1877

-SCF forces in the reference frame (a.u.):

1878

Atom X Y Z

1879

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

1880

1 0.000000000000 0.000000000000 0.000000020436

1881

2 0.000000000000 -0.000000020999 -0.000000010218

1882

3 -0.000000000000 0.000000020999 -0.000000010218

1883

1884

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

1885

tstop called on diadem.giga.net

1886

Fri Apr 23 14:43:15 2004

1887

1888

user time = 1.85 seconds = 0.03 minutes

1889

system time = 0.06 seconds = 0.00 minutes

1890

total time = 2 seconds = 0.03 minutes

1891

1892

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

1893

OPTKING: for internal coordinate optimizations

1894

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

1895

1896

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

1897

6.0 12.00000000 0.0000000005 0.0000000000 -0.0056082387

1898

8.0 15.99491462 -0.0000000005 2.1643592566 -0.0056083442

1899

8.0 15.99491462 -0.0000000005 -2.1643592566 -0.0056083442

1900

0.0000000000 0.0000000000 0.0000000204

1901

0.0000000000 -0.0000000210 -0.0000000102

1902

-0.0000000000 0.0000000210 -0.0000000102

1903

1904

Simple Internal Coordinates and Values

1905

Stretches

1906

(1 1 2) (1.14532968)

1907

(2 1 3) (1.14532968)

1908

Linear Bends

1909

(3 2 1 3 1) (180.00000558)

1910

(4 2 1 3 2) (179.99999995)

1911

1912

** Taking normal optimization step. **

1913

1914

Current SCF energy before step -187.6762407246

1915

1916

Taking geometry step number 7

1917

1918

BuB^t Determinant: 6.221432e-04

1919

1920

Force Constants read from PSIF_OPTKING

1921

1922

Performing BFGS Hessian update with previous 6 gradient(s).

1923

1924

Scaling displacements by 1.000000

1925

1926

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

1927

Value Force Displacement New Value

1928

1 1.1453296772 0.0000001730 0.0000000079 1.1453296851

1929

2 1.1453296772 0.0000001730 0.0000000079 1.1453296851

1930

3 3.1415927510 -0.0000001178 -0.0000000970 3.1415926541

1931

4 3.1415926527 0.0000000000 0.0000000000 3.1415926527

1932

MAX force: 0.0000001730 RMS force: 0.0000001358

1933

1934

Back-transformation to cartesian coordinates...

1935

Iter RMS Delta(dx) RMS Delta(dq)

1936

2 0.000000019212 0.000000010779

1937

Convergence to displaced geometry took 2 iterations.

1938

1939

New Cartesian Geometry in a.u.

1940

6.0 0.0000000005 0.0000000000 -0.0056083120

1941

8.0 -0.0000000005 2.1643592715 -0.0056082892

1942

8.0 -0.0000000005 -2.1643592715 -0.0056082892

1943

1944

Geometry written to chkpt

1945

1946

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

1947

1948

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

1949

tstart called on diadem.giga.net

1950

Fri Apr 23 14:43:15 2004

1951

1952

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

1953

CINTS: An integrals program written in C

1954

Justin T. Fermann and Edward F. Valeev

1955

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

1956

1957

1958

-OPTIONS:

1959

Print level = 1

1960

Integral tolerance = 1e-15

1961

Max. memory to use = 2500000 double words

1962

Number of threads = 1

1963

LIBINT's real type length = 64 bit

1964

1965

-CALCULATION CONSTANTS:

1966

Label = DZP SCF optimization of CO2

1967

Number of atoms = 3

1968

Number of atomic orbitals = 48

1969

Number of symmetry orbitals = 48

1970

Maximum AM in the basis = 2

1971

1972

-SYMMETRY INFORMATION;

1973

Computational point group = C2v

1974

Number of irreps = 4

1975

1976

Wrote 167437 two-electron integrals to IWL file 33

1977

1978

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

1979

tstop called on diadem.giga.net

1980

Fri Apr 23 14:43:15 2004

1981

1982

user time = 0.32 seconds = 0.01 minutes

1983

system time = 0.05 seconds = 0.00 minutes

1984

total time = 0 seconds = 0.00 minutes

1985

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

1986

tstart called on diadem.giga.net

1987

Fri Apr 23 14:43:15 2004

1988

1989

1990

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

1991

1992

CSCF3.0: An SCF program written in C

1993

1994

Written by too many people to mention here

1995

1996

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

1997

1998

I think the multiplicity is 1.

1999

If this is wrong, please specify the MULTP keyword

2000

2001

label = DZP SCF optimization of CO2

2002

wfn = SCF

2003

reference = RHF

2004

multiplicity = 1

2005

charge = 0

2006

direct = false

2007

dertype = FIRST

2008

convergence = 13

2009

maxiter = 40

2010

guess = AUTO

2011

2012

nuclear repulsion energy 59.1399042141966

2013

2014

using old vector from file30 as initial guess

2015

energy from old vector: -187.67624072

2016

2017

level shift = 0.100000

2018

diis scale factor = 1.000000

2019

iterations before extrapolation = 0

2020

6 error matrices will be kept

2021

2022

keeping integrals in 1245120 bytes of core

2023

2024

The lowest eigenvalue of the overlap matrix was 1.281601e-02

2025

2026

2027

Reading Occupations from file30

2028

2029

Symmetry block: A1 A2 B1 B2

2030

DOCC: 5 1 1 4

2031

SOCC: 0 0 0 0

2032

2033

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

2034

wrote 70090 integrals to file92

2035

2036

iter total energy delta E delta P diiser

2037

1 -187.6762407246 2.468161e+02 0.000000e+00 0.000000e+00

2038

2 -187.6762407246 0.000000e+00 3.362789e-10 2.299502e-08

2039

3 -187.6762407246 0.000000e+00 1.055303e-10 7.227134e-09

2040

4 -187.6762407246 2.842171e-14 2.321214e-11 1.372050e-09

2041

5 -187.6762407246 -2.842171e-14 6.401981e-12 3.762157e-10

2042

6 -187.6762407246 2.842171e-14 2.108778e-12 1.086384e-10

2043

7 -187.6762407246 0.000000e+00 5.051006e-13 2.249493e-11

2044

8 -187.6762407246 -2.842171e-14 5.484130e-14 3.068118e-12

2045

2046

Correcting phases of orbitals.

2047

2048

Orbital energies (a.u.):

2049

2050

Doubly occupied orbitals

2051

1B2 -20.652100 1A1 -20.652071 2A1 -11.475190

2052

3A1 -1.544166 2B2 -1.488371 4A1 -0.797272

2053

3B2 -0.744011 5A1 -0.722813 1B1 -0.722813

2054

4B2 -0.543862 1A2 -0.543862

2055

2056

2057

Unoccupied orbitals

2058

6A1 0.213489 2B1 0.213489 7A1 0.228667

2059

5B2 0.353915 3B1 0.402385 8A1 0.402385

2060

9A1 0.697811 10A1 0.752030 6B2 0.785494

2061

2A2 0.867905 7B2 0.867905 11A1 1.056120

2062

4B1 1.056120 12A1 1.387490 8B2 1.390174

2063

9B2 1.425283 5B1 1.589027 13A1 1.589027

2064

10B2 1.706585 3A2 1.706585 11B2 2.122296

2065

4A2 2.122296 6B1 2.397253 14A1 2.397253

2066

7B1 2.554882 15A1 2.554882 16A1 2.728424

2067

12B2 3.150711 13B2 3.359295 5A2 3.359295

2068

17A1 3.370721 18A1 4.359272 14B2 4.525336

2069

19A1 4.527430 20A1 27.370691 21A1 45.390918

2070

15B2 45.452616

2071

2072

2073

SCF total energy = -187.676240724599

2074

kinetic energy = 187.477351624874

2075

nuc. attr. energy = -561.336580112015

2076

elec. rep. energy = 186.182987762542

2077

potential energy = -375.153592349473

2078

virial theorem = 1.998940254243

2079

wavefunction norm = 1.000000000000

2080

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

2081

tstop called on diadem.giga.net

2082

Fri Apr 23 14:43:15 2004

2083

2084

user time = 0.06 seconds = 0.00 minutes

2085

system time = 0.01 seconds = 0.00 minutes

2086

total time = 0 seconds = 0.00 minutes

2087

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

2088

tstart called on diadem.giga.net

2089

Fri Apr 23 14:43:15 2004

2090

2091

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

2092

CINTS: An integrals program written in C

2093

Justin T. Fermann and Edward F. Valeev

2094

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

2095

2096

2097

-OPTIONS:

2098

Print level = 1

2099

Integral tolerance = 1e-15

2100

Max. memory to use = 2500000 double words

2101

Number of threads = 1

2102

LIBINT's real type length = 64 bit

2103

2104

-CALCULATION CONSTANTS:

2105

Label = DZP SCF optimization of CO2

2106

Number of atoms = 3

2107

Number of atomic orbitals = 48

2108

Number of symmetry orbitals = 48

2109

Maximum AM in the basis = 2

2110

2111

-SYMMETRY INFORMATION;

2112

Computational point group = C2v

2113

Number of irreps = 4

2114

Rotational invariance condition satisfied.

2115

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

2116

So long..

2117

2118

2119

-SCF forces in the reference frame (a.u.):

2120

Atom X Y Z

2121

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

2122

1 0.000000000000 0.000000000000 -0.000000004422

2123

2 -0.000000000000 -0.000000000315 0.000000002211

2124

3 0.000000000000 0.000000000315 0.000000002211

2125

2126

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

2127

tstop called on diadem.giga.net

2128

Fri Apr 23 14:43:18 2004

2129

2130

user time = 1.95 seconds = 0.03 minutes

2131

system time = 0.35 seconds = 0.01 minutes

2132

total time = 3 seconds = 0.05 minutes

2133

2134

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

2135

OPTKING: for internal coordinate optimizations

2136

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

2137

2138

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

2139

6.0 12.00000000 0.0000000005 0.0000000000 -0.0056083120

2140

8.0 15.99491462 -0.0000000005 2.1643592715 -0.0056082892

2141

8.0 15.99491462 -0.0000000005 -2.1643592715 -0.0056082892

2142

0.0000000000 0.0000000000 -0.0000000044

2143

-0.0000000000 -0.0000000003 0.0000000022

2144

0.0000000000 0.0000000003 0.0000000022

2145

2146

Simple Internal Coordinates and Values

2147

Stretches

2148

(1 1 2) (1.14532969)

2149

(2 1 3) (1.14532969)

2150

Linear Bends

2151

(3 2 1 3 1) (179.99999879)

2152

(4 2 1 3 2) (179.99999995)

2153

2154

** Taking normal optimization step. **

2155

2156

Current SCF energy before step -187.6762407246

2157

2158

Taking geometry step number 8

2159

2160

BuB^t Determinant: 6.221432e-04

2161

2162

Force Constants read from PSIF_OPTKING

2163

2164

Performing BFGS Hessian update with previous 6 gradient(s).

2165

2166

Scaling displacements by 1.000000

2167

2168

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

2169

Value Force Displacement New Value

2170

1 1.1453296851 0.0000000026 0.0000000001 1.1453296852

2171

2 1.1453296851 0.0000000026 0.0000000001 1.1453296852

2172

3 3.1415926325 0.0000000255 0.0000000211 3.1415926536

2173

4 3.1415926527 0.0000000000 -0.0000000000 3.1415926527

2174

MAX force: 0.0000000255 RMS force: 0.0000000129

2175

2176

Back-transformation to cartesian coordinates...

2177

Iter RMS Delta(dx) RMS Delta(dq)

2178

2 0.000000004099 0.000000002344

2179

Convergence to displaced geometry took 2 iterations.

2180

2181

New Cartesian Geometry in a.u.

2182

6.0 0.0000000005 0.0000000000 -0.0056082961

2183

8.0 -0.0000000005 2.1643592717 -0.0056083011

2184

8.0 -0.0000000005 -2.1643592717 -0.0056083011

2185

2186

Geometry written to chkpt

2187

2188

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

2189

2190

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

2191

tstart called on diadem.giga.net

2192

Fri Apr 23 14:43:18 2004

2193

2194

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

2195

CINTS: An integrals program written in C

2196

Justin T. Fermann and Edward F. Valeev

2197

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

2198

2199

2200

-OPTIONS:

2201

Print level = 1

2202

Integral tolerance = 1e-15

2203

Max. memory to use = 2500000 double words

2204

Number of threads = 1

2205

LIBINT's real type length = 64 bit

2206

2207

-CALCULATION CONSTANTS:

2208

Label = DZP SCF optimization of CO2

2209

Number of atoms = 3

2210

Number of atomic orbitals = 48

2211

Number of symmetry orbitals = 48

2212

Maximum AM in the basis = 2

2213

2214

-SYMMETRY INFORMATION;

2215

Computational point group = C2v

2216

Number of irreps = 4

2217

2218

Wrote 167346 two-electron integrals to IWL file 33

2219

2220

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

2221

tstop called on diadem.giga.net

2222

Fri Apr 23 14:43:18 2004

2223

2224

user time = 0.28 seconds = 0.00 minutes

2225

system time = 0.12 seconds = 0.00 minutes

2226

total time = 0 seconds = 0.00 minutes

2227

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

2228

tstart called on diadem.giga.net

2229

Fri Apr 23 14:43:18 2004

2230

2231

2232

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

2233

2234

CSCF3.0: An SCF program written in C

2235

2236

Written by too many people to mention here

2237

2238

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

2239

2240

I think the multiplicity is 1.

2241

If this is wrong, please specify the MULTP keyword

2242

2243

label = DZP SCF optimization of CO2

2244

wfn = SCF

2245

reference = RHF

2246

multiplicity = 1

2247

charge = 0

2248

direct = false

2249

dertype = FIRST

2250

convergence = 13

2251

maxiter = 40

2252

guess = AUTO

2253

2254

nuclear repulsion energy 59.1399042079730

2255

2256

using old vector from file30 as initial guess

2257

energy from old vector: -187.67624072

2258

2259

level shift = 0.100000

2260

diis scale factor = 1.000000

2261

iterations before extrapolation = 0

2262

6 error matrices will be kept

2263

2264

keeping integrals in 1245120 bytes of core

2265

2266

The lowest eigenvalue of the overlap matrix was 1.281601e-02

2267

2268

2269

Reading Occupations from file30

2270

2271

Symmetry block: A1 A2 B1 B2

2272

DOCC: 5 1 1 4

2273

SOCC: 0 0 0 0

2274

2275

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

2276

wrote 70011 integrals to file92

2277

2278

iter total energy delta E delta P diiser

2279

1 -187.6762407246 2.468161e+02 0.000000e+00 0.000000e+00

2280

2 -187.6762407246 0.000000e+00 7.229661e-11 5.000456e-09

2281

3 -187.6762407246 0.000000e+00 2.290666e-11 1.571603e-09

2282

4 -187.6762407246 0.000000e+00 5.370639e-12 2.890352e-10

2283

5 -187.6762407246 0.000000e+00 9.069270e-13 4.747209e-11

2284

6 -187.6762407246 0.000000e+00 1.248614e-13 6.623637e-12

2285

7 -187.6762407246 0.000000e+00 3.383132e-14 1.558912e-12

2286

2287

Correcting phases of orbitals.

2288

2289

Orbital energies (a.u.):

2290

2291

Doubly occupied orbitals

2292

1B2 -20.652100 1A1 -20.652071 2A1 -11.475190

2293

3A1 -1.544166 2B2 -1.488371 4A1 -0.797272

2294

3B2 -0.744011 1B1 -0.722813 5A1 -0.722813

2295

4B2 -0.543862 1A2 -0.543862

2296

2297

2298

Unoccupied orbitals

2299

6A1 0.213489 2B1 0.213489 7A1 0.228667

2300

5B2 0.353915 3B1 0.402385 8A1 0.402385

2301

9A1 0.697811 10A1 0.752030 6B2 0.785494

2302

2A2 0.867905 7B2 0.867905 4B1 1.056120

2303

11A1 1.056120 12A1 1.387490 8B2 1.390174

2304

9B2 1.425283 5B1 1.589027 13A1 1.589027

2247

2B1 0.213489 6A1 0.213489 7A1 0.228667

2248

5B2 0.353915 8A1 0.402385 3B1 0.402385

2249

9A1 0.697811 10A1 0.752030 6B2 0.785494

2250

2A2 0.867905 7B2 0.867905 4B1 1.056120

2251

11A1 1.056120 12A1 1.387490 8B2 1.390174

2252

9B2 1.425283 13A1 1.589027 5B1 1.589027

2305

2253

3A2 1.706585 10B2 1.706585 4A2 2.122296

2306

2254

11B2 2.122296 14A1 2.397253 6B1 2.397253

2307

7B1 2.554882 15A1 2.554882 16A1 2.728424

2308

12B2 3.150711 13B2 3.359295 5A2 3.359295

2309

17A1 3.370721 18A1 4.359272 14B2 4.525336

2310

19A1 4.527430 20A1 27.370691 21A1 45.390918

2311

15B2 45.452616

2312

2313

2314

SCF total energy = -187.676240724599

2315

kinetic energy = 187.477351623680

2316

nuc. attr. energy = -561.336580098677

2317

elec. rep. energy = 186.182987750399

2318

potential energy = -375.153592348278

2319

virial theorem = 1.998940254237

2320

wavefunction norm = 1.000000000000

2321

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

2322

tstop called on diadem.giga.net

2323

Fri Apr 23 14:43:18 2004

2324

2325

user time = 0.06 seconds = 0.00 minutes

2326

system time = 0.01 seconds = 0.00 minutes

2327

total time = 0 seconds = 0.00 minutes

2328

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

2329

tstart called on diadem.giga.net

2330

Fri Apr 23 14:43:18 2004

2331

2332

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

2333

CINTS: An integrals program written in C

2334

Justin T. Fermann and Edward F. Valeev

2335

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

2336

2337

2338

-OPTIONS:

2339

Print level = 1

2340

Integral tolerance = 1e-15

2341

Max. memory to use = 2500000 double words

2342

Number of threads = 1

2343

LIBINT's real type length = 64 bit

2344

2345

-CALCULATION CONSTANTS:

2346

Label = DZP SCF optimization of CO2

2347

Number of atoms = 3

2348

Number of atomic orbitals = 48

2349

Number of symmetry orbitals = 48

2350

Maximum AM in the basis = 2

2351

2352

-SYMMETRY INFORMATION;

2353

Computational point group = C2v

2354

Number of irreps = 4

2355

Rotational invariance condition satisfied.

2356

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

2357

So long..

2358

2359

2360

-SCF forces in the reference frame (a.u.):

2361

Atom X Y Z

2362

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

2363

1 0.000000000000 0.000000000000 0.000000000983

2364

2 0.000000000000 0.000000000000 -0.000000000492

2365

3 0.000000000000 -0.000000000000 -0.000000000492

2366

2367

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

2368

tstop called on diadem.giga.net

2369

Fri Apr 23 14:43:21 2004

2370

2371

user time = 1.91 seconds = 0.03 minutes

2372

system time = 0.37 seconds = 0.01 minutes

2373

total time = 3 seconds = 0.05 minutes

2374

2375

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

2376

OPTKING: for internal coordinate optimizations

2377

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

2378

2379

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

2380

6.0 12.00000000 0.0000000005 0.0000000000 -0.0056082961

2381

8.0 15.99491462 -0.0000000005 2.1643592717 -0.0056083011

2382

8.0 15.99491462 -0.0000000005 -2.1643592717 -0.0056083011

2383

0.0000000000 0.0000000000 0.0000000010

2384

0.0000000000 0.0000000000 -0.0000000005

2385

0.0000000000 -0.0000000000 -0.0000000005

2386

2387

Simple Internal Coordinates and Values

2388

Stretches

2389

(1 1 2) (1.14532969)

2390

(2 1 3) (1.14532969)

2391

Linear Bends

2392

(3 2 1 3 1) (180.00000027)

2393

(4 2 1 3 2) (179.99999995)

2394

2395

** Taking normal optimization step. **

2396

2397

Current SCF energy before step -187.6762407246

2398

2399

Taking geometry step number 9

2400

2401

BuB^t Determinant: 6.221432e-04

2402

2403

Force Constants read from PSIF_OPTKING

2404

2405

Performing BFGS Hessian update with previous 6 gradient(s).

2406

2407

Scaling displacements by 1.000000

2408

2409

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

2410

Value Force Displacement New Value

2411

1 1.1453296852 -0.0000000000 -0.0000000000 1.1453296852

2412

2 1.1453296852 -0.0000000000 -0.0000000000 1.1453296852

2413

3 3.1415926583 -0.0000000057 -0.0000000047 3.1415926536

2414

4 3.1415926527 -0.0000000000 0.0000000000 3.1415926527

2415

MAX force: 0.0000000057 RMS force: 0.0000000028

2416

2417

Back-transformation to cartesian coordinates...

2418

Iter RMS Delta(dx) RMS Delta(dq)

2419

2 0.000000000911 0.000000000521

2420

Convergence to displaced geometry took 2 iterations.

2421

2422

New Cartesian Geometry in a.u.

2423

6.0 0.0000000005 0.0000000000 -0.0056082996

2424

8.0 -0.0000000005 2.1643592717 -0.0056082985

2425

8.0 -0.0000000005 -2.1643592717 -0.0056082985

2426

2427

Geometry written to chkpt

2428

2429

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

2430

2431

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

2432

tstart called on diadem.giga.net

2433

Fri Apr 23 14:43:21 2004

2434

2435

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

2436

CINTS: An integrals program written in C

2437

Justin T. Fermann and Edward F. Valeev

2438

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

2439

2440

2441

-OPTIONS:

2442

Print level = 1

2443

Integral tolerance = 1e-15

2444

Max. memory to use = 2500000 double words

2445

Number of threads = 1

2446

LIBINT's real type length = 64 bit

2447

2448

-CALCULATION CONSTANTS:

2449

Label = DZP SCF optimization of CO2

2450

Number of atoms = 3

2451

Number of atomic orbitals = 48

2452

Number of symmetry orbitals = 48

2453

Maximum AM in the basis = 2

2454

2455

-SYMMETRY INFORMATION;

2456

Computational point group = C2v

2457

Number of irreps = 4

2458

2459

Wrote 167265 two-electron integrals to IWL file 33

2460

2461

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

2462

tstop called on diadem.giga.net

2463

Fri Apr 23 14:43:21 2004

2464

2465

user time = 0.30 seconds = 0.01 minutes

2466

system time = 0.06 seconds = 0.00 minutes

2467

total time = 0 seconds = 0.00 minutes

2468

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

2469

tstart called on diadem.giga.net

2470

Fri Apr 23 14:43:21 2004

2471

2472

2473

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

2474

2475

CSCF3.0: An SCF program written in C

2476

2477

Written by too many people to mention here

2478

2479

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

2480

2481

I think the multiplicity is 1.

2482

If this is wrong, please specify the MULTP keyword

2483

2484

label = DZP SCF optimization of CO2

2485

wfn = SCF

2486

reference = RHF

2487

multiplicity = 1

2488

charge = 0

2489

direct = false

2490

dertype = FIRST

2491

convergence = 13

2492

maxiter = 40

2493

guess = AUTO

2494

2495

nuclear repulsion energy 59.1399042079830

2496

2497

using old vector from file30 as initial guess

2498

energy from old vector: -187.67624072

2499

2500

level shift = 0.100000

2501

diis scale factor = 1.000000

2502

iterations before extrapolation = 0

2503

6 error matrices will be kept

2504

2505

keeping integrals in 1245120 bytes of core

2506

2507

The lowest eigenvalue of the overlap matrix was 1.281601e-02

2508

2509

2510

Reading Occupations from file30

2511

2512

Symmetry block: A1 A2 B1 B2

2513

DOCC: 5 1 1 4

2514

SOCC: 0 0 0 0

2515

2516

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

2517

wrote 69718 integrals to file92

2518

2519

iter total energy delta E delta P diiser

2520

1 -187.6762407246 2.468161e+02 0.000000e+00 0.000000e+00

2521

2 -187.6762407246 0.000000e+00 1.606901e-11 1.111415e-09

2522

3 -187.6762407246 -2.842171e-14 5.091003e-12 3.492892e-10

2523

4 -187.6762407246 2.842171e-14 1.194281e-12 6.421326e-11

2524

5 -187.6762407246 0.000000e+00 2.074014e-13 1.048875e-11

2525

6 -187.6762407246 -2.842171e-14 2.062039e-14 1.016882e-12

2526

2527

Correcting phases of orbitals.

2528

2529

Orbital energies (a.u.):

2530

2531

Doubly occupied orbitals

2532

1B2 -20.652100 1A1 -20.652071 2A1 -11.475190

2533

3A1 -1.544166 2B2 -1.488371 4A1 -0.797272

2534

3B2 -0.744011 1B1 -0.722813 5A1 -0.722813

2535

4B2 -0.543862 1A2 -0.543862

2536

2537

2538

Unoccupied orbitals

2539

2B1 0.213489 6A1 0.213489 7A1 0.228667

2540

5B2 0.353915 8A1 0.402385 3B1 0.402385

2541

9A1 0.697811 10A1 0.752030 6B2 0.785494

2542

7B2 0.867905 2A2 0.867905 4B1 1.056120

2543

11A1 1.056120 12A1 1.387490 8B2 1.390174

2544

9B2 1.425283 5B1 1.589027 13A1 1.589027

2545

10B2 1.706585 3A2 1.706585 4A2 2.122296

2546

11B2 2.122296 6B1 2.397253 14A1 2.397253

2547

15A1 2.554882 7B1 2.554882 16A1 2.728424

2548

12B2 3.150711 13B2 3.359295 5A2 3.359295

2549

17A1 3.370721 18A1 4.359272 14B2 4.525336

2550

19A1 4.527430 20A1 27.370691 21A1 45.390918

2551

15B2 45.452616

2552

2553

2554

SCF total energy = -187.676240724599

2555

kinetic energy = 187.477351623680

2556

nuc. attr. energy = -561.336580098696

2557

elec. rep. energy = 186.182987750418

2558

potential energy = -375.153592348279

2559

virial theorem = 1.998940254237

2560

wavefunction norm = 1.000000000000

2561

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

2562

tstop called on diadem.giga.net

2563

Fri Apr 23 14:43:21 2004

2564

2565

user time = 0.03 seconds = 0.00 minutes

2566

system time = 0.03 seconds = 0.00 minutes

2567

total time = 0 seconds = 0.00 minutes

2568

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

2569

tstart called on diadem.giga.net

2570

Fri Apr 23 14:43:21 2004

2571

2572

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

2573

CINTS: An integrals program written in C

2574

Justin T. Fermann and Edward F. Valeev

2575

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

2576

2577

2578

-OPTIONS:

2579

Print level = 1

2580

Integral tolerance = 1e-15

2581

Max. memory to use = 2500000 double words

2582

Number of threads = 1

2583

LIBINT's real type length = 64 bit

2584

2585

-CALCULATION CONSTANTS:

2586

Label = DZP SCF optimization of CO2

2587

Number of atoms = 3

2588

Number of atomic orbitals = 48

2589

Number of symmetry orbitals = 48

2590

Maximum AM in the basis = 2

2591

2592

-SYMMETRY INFORMATION;

2593

Computational point group = C2v

2594

Number of irreps = 4

2595

Rotational invariance condition satisfied.

2596

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

2597

So long..

2598

2599

2600

-SCF forces in the reference frame (a.u.):

2601

Atom X Y Z

2602

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

2603

1 0.000000000000 0.000000000000 -0.000000000219

2604

2 0.000000000000 -0.000000000000 0.000000000109

2605

3 0.000000000000 0.000000000000 0.000000000109

2606

2607

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

2608

tstop called on diadem.giga.net

2609

Fri Apr 23 14:43:23 2004

2610

2611

user time = 1.96 seconds = 0.03 minutes

2612

system time = 0.36 seconds = 0.01 minutes

2613

total time = 2 seconds = 0.03 minutes

2614

2615

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

2616

OPTKING: for internal coordinate optimizations

2617

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

2618

2619

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

2620

6.0 12.00000000 0.0000000005 0.0000000000 -0.0056082996

2621

8.0 15.99491462 -0.0000000005 2.1643592717 -0.0056082985

2622

8.0 15.99491462 -0.0000000005 -2.1643592717 -0.0056082985

2623

0.0000000000 0.0000000000 -0.0000000002

2624

0.0000000000 -0.0000000000 0.0000000001

2625

0.0000000000 0.0000000000 0.0000000001

2626

2627

Simple Internal Coordinates and Values

2628

Stretches

2629

(1 1 2) (1.14532969)

2630

(2 1 3) (1.14532969)

2631

Linear Bends

2632

(3 2 1 3 1) (179.99999994)

2633

(4 2 1 3 2) (179.99999995)

2634

2635

** Taking normal optimization step. **

2636

2637

Current SCF energy before step -187.6762407246

2638

2639

Taking geometry step number 10

2640

2641

BuB^t Determinant: 6.221432e-04

2642

2643

Force Constants read from PSIF_OPTKING

2644

2645

Performing BFGS Hessian update with previous 6 gradient(s).

2646

2647

Scaling displacements by 1.000000

2648

2649

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

2650

Value Force Displacement New Value

2651

1 1.1453296852 0.0000000000 0.0000000000 1.1453296852

2652

2 1.1453296852 0.0000000000 0.0000000000 1.1453296852

2653

3 3.1415926525 0.0000000013 0.0000000010 3.1415926536

2654

4 3.1415926527 0.0000000000 0.0000000000 3.1415926527

2655

MAX force: 0.0000000013 RMS force: 0.0000000006

2656

2657

Back-transformation to cartesian coordinates...

2658

Iter RMS Delta(dx) RMS Delta(dq)

2659

2 0.000000000203 0.000000000116

2660

Convergence to displaced geometry took 2 iterations.

2661

2662

New Cartesian Geometry in a.u.

2663

6.0 0.0000000005 0.0000000000 -0.0056082988

2664

8.0 -0.0000000005 2.1643592717 -0.0056082991

2665

8.0 -0.0000000005 -2.1643592717 -0.0056082991

2666

2667

Geometry written to chkpt

2668

2669

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

2670

2671

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

2672

tstart called on diadem.giga.net

2673

Fri Apr 23 14:43:24 2004

2674

2675

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

2676

CINTS: An integrals program written in C

2677

Justin T. Fermann and Edward F. Valeev

2678

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

2679

2680

2681

-OPTIONS:

2682

Print level = 1

2683

Integral tolerance = 1e-15

2684

Max. memory to use = 2500000 double words

2685

Number of threads = 1

2686

LIBINT's real type length = 64 bit

2687

2688

-CALCULATION CONSTANTS:

2689

Label = DZP SCF optimization of CO2

2690

Number of atoms = 3

2691

Number of atomic orbitals = 48

2692

Number of symmetry orbitals = 48

2693

Maximum AM in the basis = 2

2694

2695

-SYMMETRY INFORMATION;

2696

Computational point group = C2v

2697

Number of irreps = 4

2698

2699

Wrote 166897 two-electron integrals to IWL file 33

2700

2701

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

2702

tstop called on diadem.giga.net

2703

Fri Apr 23 14:43:24 2004

2704

2705

user time = 0.31 seconds = 0.01 minutes

2706

system time = 0.06 seconds = 0.00 minutes

2707

total time = 0 seconds = 0.00 minutes

2708

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

2709

tstart called on diadem.giga.net

2710

Fri Apr 23 14:43:24 2004

2711

2712

2713

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

2714

2715

CSCF3.0: An SCF program written in C

2716

2717

Written by too many people to mention here

2718

2719

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

2720

2721

I think the multiplicity is 1.

2722

If this is wrong, please specify the MULTP keyword

2723

2724

label = DZP SCF optimization of CO2

2725

wfn = SCF

2726

reference = RHF

2727

multiplicity = 1

2728

charge = 0

2729

direct = false

2730

dertype = FIRST

2731

convergence = 13

2732

maxiter = 40

2733

guess = AUTO

2734

2735

nuclear repulsion energy 59.1399042079767

2736

2737

using old vector from file30 as initial guess

2738

energy from old vector: -187.67624072

2739

2740

level shift = 0.100000

2741

diis scale factor = 1.000000

2742

iterations before extrapolation = 0

2743

6 error matrices will be kept

2744

2745

keeping integrals in 1245120 bytes of core

2746

2747

The lowest eigenvalue of the overlap matrix was 1.281601e-02

2748

2749

2750

Reading Occupations from file30

2751

2752

Symmetry block: A1 A2 B1 B2

2753

DOCC: 5 1 1 4

2754

SOCC: 0 0 0 0

2755

2756

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

2757

wrote 68774 integrals to file92

2758

2759

iter total energy delta E delta P diiser

2760

1 -187.6762407246 2.468161e+02 0.000000e+00 0.000000e+00

2761

2 -187.6762407246 -2.842171e-14 3.575474e-12 2.472650e-10

2762

3 -187.6762407246 0.000000e+00 1.132538e-12 7.770369e-11

2763

4 -187.6762407246 0.000000e+00 2.655928e-13 1.428010e-11

2764

5 -187.6762407246 2.842171e-14 4.609926e-14 2.334339e-12

2765

2766

Correcting phases of orbitals.

2767

2768

Orbital energies (a.u.):

2769

2770

Doubly occupied orbitals

2771

1B2 -20.652100 1A1 -20.652071 2A1 -11.475190

2772

3A1 -1.544166 2B2 -1.488371 4A1 -0.797272

2773

3B2 -0.744011 1B1 -0.722813 5A1 -0.722813

2774

4B2 -0.543862 1A2 -0.543862

2775

2776

2777

Unoccupied orbitals

2778

6A1 0.213489 2B1 0.213489 7A1 0.228667

2779

5B2 0.353915 3B1 0.402385 8A1 0.402385

2780

9A1 0.697811 10A1 0.752030 6B2 0.785494

2781

2A2 0.867905 7B2 0.867905 11A1 1.056120

2782

4B1 1.056120 12A1 1.387490 8B2 1.390174

2783

9B2 1.425283 13A1 1.589027 5B1 1.589027

2784

3A2 1.706585 10B2 1.706585 11B2 2.122296

2785

4A2 2.122296 14A1 2.397253 6B1 2.397253

2786

7B1 2.554882 15A1 2.554882 16A1 2.728424

2787

12B2 3.150711 5A2 3.359295 13B2 3.359295

2788

17A1 3.370721 18A1 4.359272 14B2 4.525336

2789

19A1 4.527430 20A1 27.370691 21A1 45.390918

2790

15B2 45.452616

2791

2792

2793

SCF total energy = -187.676240724599

2794

kinetic energy = 187.477351623679

2795

nuc. attr. energy = -561.336580098683

2796

elec. rep. energy = 186.182987750406

2797

potential energy = -375.153592348278

2798

virial theorem = 1.998940254237

2799

wavefunction norm = 1.000000000000

2800

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

2801

tstop called on diadem.giga.net

2802

Fri Apr 23 14:43:24 2004

2803

2804

user time = 0.01 seconds = 0.00 minutes

2805

system time = 0.04 seconds = 0.00 minutes

2806

total time = 0 seconds = 0.00 minutes

2807

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

2808

tstart called on diadem.giga.net

2809

Fri Apr 23 14:43:24 2004

2810

2811

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

2812

CINTS: An integrals program written in C

2813

Justin T. Fermann and Edward F. Valeev

2814

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

2815

2816

2817

-OPTIONS:

2818

Print level = 1

2819

Integral tolerance = 1e-15

2820

Max. memory to use = 2500000 double words

2821

Number of threads = 1

2822

LIBINT's real type length = 64 bit

2823

2824

-CALCULATION CONSTANTS:

2825

Label = DZP SCF optimization of CO2

2826

Number of atoms = 3

2827

Number of atomic orbitals = 48

2828

Number of symmetry orbitals = 48

2829

Maximum AM in the basis = 2

2830

2831

-SYMMETRY INFORMATION;

2832

Computational point group = C2v

2833

Number of irreps = 4

2834

Rotational invariance condition satisfied.

2835

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

2836

So long..

2837

2838

2839

-SCF forces in the reference frame (a.u.):

2840

Atom X Y Z

2841

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

2842

1 0.000000000000 0.000000000000 0.000000000049

2843

2 0.000000000000 -0.000000000000 -0.000000000024

2844

3 0.000000000000 0.000000000000 -0.000000000024

2845

2846

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

2847

tstop called on diadem.giga.net

2848

Fri Apr 23 14:43:26 2004

2849

2850

user time = 1.94 seconds = 0.03 minutes

2851

system time = 0.45 seconds = 0.01 minutes

2852

total time = 2 seconds = 0.03 minutes

2853

2854

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

2855

OPTKING: for internal coordinate optimizations

2856

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

2857

2858

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

2859

6.0 12.00000000 0.0000000005 0.0000000000 -0.0056082988

2860

8.0 15.99491462 -0.0000000005 2.1643592717 -0.0056082991

2861

8.0 15.99491462 -0.0000000005 -2.1643592717 -0.0056082991

2862

0.0000000000 0.0000000000 0.0000000000

2863

0.0000000000 -0.0000000000 -0.0000000000

2864

0.0000000000 0.0000000000 -0.0000000000

2865

2866

Simple Internal Coordinates and Values

2867

Stretches

2868

(1 1 2) (1.14532969)

2869

(2 1 3) (1.14532969)

2870

Linear Bends

2871

(3 2 1 3 1) (180.00000001)

2872

(4 2 1 3 2) (179.99999995)

2873

2874

** Taking normal optimization step. **

2875

2876

Current SCF energy before step -187.6762407246

2877

2878

Taking geometry step number 11

2879

2880

BuB^t Determinant: 6.221432e-04

2881

2882

Force Constants read from PSIF_OPTKING

2883

2884

Performing BFGS Hessian update with previous 6 gradient(s).

2885

2886

Scaling displacements by 1.000000

2887

2888

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

2889

Value Force Displacement New Value

2890

1 1.1453296852 0.0000000000 0.0000000000 1.1453296852

2891

2 1.1453296852 0.0000000000 0.0000000000 1.1453296852

2892

3 3.1415926538 -0.0000000003 -0.0000000002 3.1415926536

2893

4 3.1415926527 0.0000000000 0.0000000000 3.1415926527

2894

MAX force: 0.0000000003 RMS force: 0.0000000001

2895

2896

Back-transformation to cartesian coordinates...

2897

Iter RMS Delta(dx) RMS Delta(dq)

2898

2 0.000000000045 0.000000000026

2899

Convergence to displaced geometry took 2 iterations.

2900

2901

New Cartesian Geometry in a.u.

2902

6.0 0.0000000005 0.0000000000 -0.0056082990

2903

8.0 -0.0000000005 2.1643592717 -0.0056082989

2904

8.0 -0.0000000005 -2.1643592717 -0.0056082989

2905

2906

Geometry written to chkpt

2907

2908

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

2909

2910

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

2911

tstart called on diadem.giga.net

2912

Fri Apr 23 14:43:27 2004

2913

2914

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

2915

CINTS: An integrals program written in C

2916

Justin T. Fermann and Edward F. Valeev

2917

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

2918

2919

2920

-OPTIONS:

2921

Print level = 1

2922

Integral tolerance = 1e-15

2923

Max. memory to use = 2500000 double words

2924

Number of threads = 1

2925

LIBINT's real type length = 64 bit

2926

2927

-CALCULATION CONSTANTS:

2928

Label = DZP SCF optimization of CO2

2929

Number of atoms = 3

2930

Number of atomic orbitals = 48

2931

Number of symmetry orbitals = 48

2932

Maximum AM in the basis = 2

2933

2934

-SYMMETRY INFORMATION;

2935

Computational point group = C2v

2936

Number of irreps = 4

2937

2938

Wrote 166112 two-electron integrals to IWL file 33

2939

2940

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

2941

tstop called on diadem.giga.net

2942

Fri Apr 23 14:43:27 2004

2943

2944

user time = 0.28 seconds = 0.00 minutes

2945

system time = 0.14 seconds = 0.00 minutes

2946

total time = 0 seconds = 0.00 minutes

2947

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

2948

tstart called on diadem.giga.net

2949

Fri Apr 23 14:43:27 2004

2950

2951

2952

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

2953

2954

CSCF3.0: An SCF program written in C

2955

2956

Written by too many people to mention here

2957

2958

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

2959

2960

I think the multiplicity is 1.

2961

If this is wrong, please specify the MULTP keyword

2962

2963

label = DZP SCF optimization of CO2

2964

wfn = SCF

2965

reference = RHF

2966

multiplicity = 1

2967

charge = 0

2968

direct = false

2969

dertype = FIRST

2970

convergence = 13

2971

maxiter = 40

2972

guess = AUTO

2973

2974

nuclear repulsion energy 59.1399042079729

2975

2976

using old vector from file30 as initial guess

2977

energy from old vector: -187.67624072

2978

2979

level shift = 0.100000

2980

diis scale factor = 1.000000

2981

iterations before extrapolation = 0

2982

6 error matrices will be kept

2983

2984

keeping integrals in 1245120 bytes of core

2985

2986

The lowest eigenvalue of the overlap matrix was 1.281601e-02

2987

2988

2989

Reading Occupations from file30

2990

2991

Symmetry block: A1 A2 B1 B2

2992

DOCC: 5 1 1 4

2993

SOCC: 0 0 0 0

2994

2995

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

2996

wrote 66540 integrals to file92

2997

2998

iter total energy delta E delta P diiser

2999

1 -187.6762407246 2.468161e+02 0.000000e+00 0.000000e+00

3000

2 -187.6762407246 -2.842171e-14 7.978108e-13 5.511428e-11

3001

3 -187.6762407246 0.000000e+00 2.521137e-13 1.731483e-11

3002

4 -187.6762407246 2.842171e-14 5.901059e-14 3.172221e-12

3003

3004

Correcting phases of orbitals.

3005

3006

Orbital energies (a.u.):

3007

3008

Doubly occupied orbitals

3009

1B2 -20.652100 1A1 -20.652071 2A1 -11.475190

3010

3A1 -1.544166 2B2 -1.488371 4A1 -0.797272

3011

3B2 -0.744011 5A1 -0.722813 1B1 -0.722813

3012

1A2 -0.543862 4B2 -0.543862

3013

3014

3015

Unoccupied orbitals

3016

2B1 0.213489 6A1 0.213489 7A1 0.228667

3017

5B2 0.353915 3B1 0.402385 8A1 0.402385

3018

9A1 0.697811 10A1 0.752030 6B2 0.785494

3019

2A2 0.867905 7B2 0.867905 4B1 1.056120

3020

11A1 1.056120 12A1 1.387490 8B2 1.390174

3021

9B2 1.425283 13A1 1.589027 5B1 1.589027

3022

10B2 1.706585 3A2 1.706585 4A2 2.122296

3023

11B2 2.122296 6B1 2.397253 14A1 2.397253

3024

15A1 2.554882 7B1 2.554882 16A1 2.728424

3025

12B2 3.150711 13B2 3.359295 5A2 3.359295

3026

17A1 3.370721 18A1 4.359272 14B2 4.525336

3027

19A1 4.527430 20A1 27.370691 21A1 45.390918

3028

15B2 45.452616

3029

3030

3031

SCF total energy = -187.676240724599

3032

kinetic energy = 187.477351623680

3033

nuc. attr. energy = -561.336580098678

3034

elec. rep. energy = 186.182987750399

3035

potential energy = -375.153592348279

3036

virial theorem = 1.998940254237

3037

wavefunction norm = 1.000000000000

3038

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

3039

tstop called on diadem.giga.net

3040

Fri Apr 23 14:43:27 2004

3041

3042

user time = 0.03 seconds = 0.00 minutes

3043

system time = 0.03 seconds = 0.00 minutes

3044

total time = 0 seconds = 0.00 minutes

3045

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

3046

tstart called on diadem.giga.net

3047

Fri Apr 23 14:43:27 2004

3048

3049

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

3050

CINTS: An integrals program written in C

3051

Justin T. Fermann and Edward F. Valeev

3052

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

3053

3054

3055

-OPTIONS:

3056

Print level = 1

3057

Integral tolerance = 1e-15

3058

Max. memory to use = 2500000 double words

3059

Number of threads = 1

3060

LIBINT's real type length = 64 bit

3061

3062

-CALCULATION CONSTANTS:

3063

Label = DZP SCF optimization of CO2

3064

Number of atoms = 3

3065

Number of atomic orbitals = 48

3066

Number of symmetry orbitals = 48

3067

Maximum AM in the basis = 2

3068

3069

-SYMMETRY INFORMATION;

3070

Computational point group = C2v

3071

Number of irreps = 4

3072

Rotational invariance condition satisfied.

3073

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

3074

So long..

3075

3076

3077

-SCF forces in the reference frame (a.u.):

3078

Atom X Y Z

3079

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

3080

1 0.000000000000 0.000000000000 -0.000000000011

3081

2 -0.000000000000 0.000000000000 0.000000000006

3082

3 0.000000000000 -0.000000000000 0.000000000006

3083

3084

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

3085

tstop called on diadem.giga.net

3086

Fri Apr 23 14:43:30 2004

3087

3088

user time = 2.02 seconds = 0.03 minutes

3089

system time = 0.42 seconds = 0.01 minutes

3090

total time = 3 seconds = 0.05 minutes

3091

3092

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

3093

OPTKING: for internal coordinate optimizations

3094

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

3095

3096

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

3097

6.0 12.00000000 0.0000000005 0.0000000000 -0.0056082990

3098

8.0 15.99491462 -0.0000000005 2.1643592717 -0.0056082989

3099

8.0 15.99491462 -0.0000000005 -2.1643592717 -0.0056082989

3100

0.0000000000 0.0000000000 -0.0000000000

3101

-0.0000000000 0.0000000000 0.0000000000

3102

0.0000000000 -0.0000000000 0.0000000000

3103

3104

Simple Internal Coordinates and Values

3105

Stretches

3106

(1 1 2) (1.14532969)

3107

(2 1 3) (1.14532969)

3108

Linear Bends

3109

(3 2 1 3 1) (180.00000000)

3110

(4 2 1 3 2) (179.99999995)

3111

3112

** Taking normal optimization step. **

3113

3114

Current SCF energy before step -187.6762407246

3115

3116

Taking geometry step number 12

3117

3118

BuB^t Determinant: 6.221432e-04

3119

3120

Force Constants read from PSIF_OPTKING

3121

3122

Performing BFGS Hessian update with previous 6 gradient(s).

3123

3124

Scaling displacements by 1.000000

3125

3126

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

3127

Value Force Displacement New Value

3128

1 1.1453296852 -0.0000000000 -0.0000000000 1.1453296852

3129

2 1.1453296852 -0.0000000000 -0.0000000000 1.1453296852

3130

3 3.1415926535 0.0000000001 0.0000000001 3.1415926536

3131

4 3.1415926527 -0.0000000000 -0.0000000000 3.1415926527

3132

MAX force: 0.0000000001 RMS force: 0.0000000000

3133

3134

MAX force is < 1.0e-10. Optimization is complete.

2255

7B1 2.554882 15A1 2.554882 16A1 2.728425

2256

12B2 3.150712 5A2 3.359295 13B2 3.359295

2257

17A1 3.370721 18A1 4.359272 14B2 4.525336

2258

19A1 4.527430 20A1 27.370691 21A1 45.390918

2259

15B2 45.452616

2260

2261

2262

SCF total energy = -187.676240724599

2263

kinetic energy = 187.477352063203

2264

nuc. attr. energy = -561.336585019827

2265

elec. rep. energy = 186.182992232026

2266

potential energy = -375.153592787801

2267

virial theorem = 1.998940256579

2268

wavefunction norm = 1.000000000000

2269

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

2270

tstop called on mac4704.local

2271

Fri Apr 6 12:38:50 2007

2272

2273

user time = 0.10 seconds = 0.00 minutes

2274

system time = 0.03 seconds = 0.00 minutes

2275

total time = 0 seconds = 0.00 minutes

2276

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

2277

tstart called on mac4704.local

2278

Fri Apr 6 12:38:50 2007

2279

2280

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

2281

CINTS: An integrals program written in C

2282

Justin T. Fermann and Edward F. Valeev

2283

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

2284

2285

2286

-OPTIONS:

2287

Print level = 1

2288

Integral tolerance = 1e-15

2289

Max. memory to use = 2500000 double words

2290

Number of threads = 1

2291

LIBINT's real type length = 64 bit

2292

2293

-CALCULATION CONSTANTS:

2294

Label = DZP RHF optimization of CO2

2295

Number of atoms = 3

2296

Number of atomic orbitals = 48

2297

Number of symmetry orbitals = 48

2298

Maximum AM in the basis = 2

2299

2300

-SYMMETRY INFORMATION;

2301

Computational point group = C2v

2302

Number of irreps = 4

2303

Rotational invariance condition satisfied.

2304

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

2305

So long..

2306

2307

2308

-SCF forces in the reference frame (a.u.):

2309

Atom X Y Z

2310

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

2311

1 0.000000000000 0.000000000000 -0.000000024128

2312

2 0.000000000000 -0.000000116407 0.000000012064

2313

3 0.000000000000 0.000000116407 0.000000012064

2314

2315

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

2316

tstop called on mac4704.local

2317

Fri Apr 6 12:38:51 2007

2318

2319

user time = 2.58 seconds = 0.04 minutes

2320

system time = 0.03 seconds = 0.00 minutes

2321

total time = 1 seconds = 0.02 minutes

2322

2323

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

2324

OPTKING: for internal coordinate optimizations

2325

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

2326

2327

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

2328

6.0 12.00000000 0.0000000000 0.0000000000 -0.0000000892

2329

8.0 15.99491462 0.0000000000 2.1643591876 0.0000000335

2330

8.0 15.99491462 0.0000000000 -2.1643591876 0.0000000335

2331

0.0000000000 0.0000000000 -0.0000000241

2332

0.0000000000 -0.0000001164 0.0000000121

2333

0.0000000000 0.0000001164 0.0000000121

2334

Searching for geometrical constraints...none found.

2335

2336

Simple Internal Coordinates and Values

2337

Stretches

2338

(1 1 2) (1.14532964)

2339

(2 1 3) (1.14532964)

2340

Bends

2341

(3 2 1 3) (179.99999344)

2342

2343

** Taking normal optimization step. **

2344

2345

Current SCF energy before step -187.6762407246

2346

2347

Taking geometry step number 8

2348

2349

BuB^t Determinant: 4.909957e-03

2350

2351

Force Constants read from PSIF_OPTKING

2352

2353

Performing BFGS Hessian update with previous 6 gradient(s).

2354

2355

Scaling displacements by 1.000000

2356

2357

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

2358

Value Force Displacement New Value

2359

1 1.14532964 0.00000096 0.00000004 1.14532969

2360

2 1.14532964 0.00000096 0.00000004 1.14532969

2361

3 3.14159254 0.00000011 0.00000012 3.14159265

2362

MAX force: 0.0000009590 RMS force: 0.0000007859

2363

2364

MAX force is < 1.0e-05. Optimization is complete.

3135

2365

Final SCF energy is -187.6762407246

3136

2366

The Optimized geometry in a.u.

3137

( C 0.0000000005 0.0000000000 -0.0056082990 )

3138

( O -0.0000000005 2.1643592717 -0.0056082989 )

3139

( O -0.0000000005 -2.1643592717 -0.0056082989 )

2367

( C 0.0000000000 0.0000000000 -0.0000000892 )

2368

( O 0.0000000000 2.1643591876 0.0000000335 )

2369

( O 0.0000000000 -2.1643591876 0.0000000335 )

2370

zmat = (

2371

( C )

2372

( O 1 CO)

2373

( O 1 CO 2 CO2)

2374

)

2375

zvars = (

2376

( CO 1.14533 )

2377

( CO2 179.99999 )

2378

)

2379

3140

2380

3141

2381

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

3142

2382

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