From b72c8a03f6ee9cc0d8295bc6451561462d3cc7bb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Jan 2016 01:04:46 +0100 Subject: [PATCH] Improved tests --- config/gfortran.cfg | 2 +- config/ifort.cfg | 2 +- configure | 16 +- plugins/MRCC_Utils/mrcc_utils.irp.f | 30 +- src/AO_Basis/aos.irp.f | 3 +- test/bats/qp.bats | 206 +++++++--- test/input/h2o.log | 617 ++++++++++++++++++++++++++++ test/input/h2o.xyz | 6 + 8 files changed, 805 insertions(+), 77 deletions(-) create mode 100644 test/input/h2o.log create mode 100644 test/input/h2o.xyz diff --git a/config/gfortran.cfg b/config/gfortran.cfg index b713aaf0..a9f890e1 100644 --- a/config/gfortran.cfg +++ b/config/gfortran.cfg @@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags # -ffast-math and the Fortran-specific # -fno-protect-parens and -fstack-arrays. [OPT] -FCFLAGS : -Ofast +FCFLAGS : -Ofast -mcpu=native # Profiling flags ################# diff --git a/config/ifort.cfg b/config/ifort.cfg index 100b87af..cc848cba 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags # -ftz : Flushes denormal results to zero # [OPT] -FCFLAGS : -axSSE4.2,AVX -O2 -ip -ftz -g +FCFLAGS : -xHost -O2 -ip -ftz -g # Profiling flags ################# diff --git a/configure b/configure index 44749cbb..a6c5bc2e 100755 --- a/configure +++ b/configure @@ -26,6 +26,8 @@ Examples: """ +OK="✓" +FAIL="✗" import subprocess import os import sys @@ -288,10 +290,10 @@ def checking(d_dependency): r = check_availability(i) if r: - print "[ OK ] ( {0} )".format(r.strip()) + print OK+" ( {0} )".format(r.strip()) l_installed[i] = r.strip() else: - print "[ FAIL ]" + print FAIL l_needed.append(i) print "" @@ -373,7 +375,7 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | | except: raise else: - print "[ OK ]" + print OK l_install_descendant.remove("ninja") @@ -416,10 +418,10 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | | with open(path, "w+") as f: f.write("\n".join(l_string)) - print "[ OK ] ({0})".format(path) + print OK+" ({0})".format(path) print str_info("install"), - print "[ Running ]" + print "Running" try: path_ninja = find_path("ninja", l_installed) subprocess.check_call("cd install ;{0}".format(path_ninja), shell=True) @@ -497,7 +499,7 @@ def create_ninja_and_rc(l_installed): with open(path, "w+") as f: f.write("\n".join(l_rc)) - print "[ OK ] ({0})".format(path) + print OK+" ({0})".format(path) command = ['bash', '-c', 'source {0} && env'.format(path)] proc = subprocess.Popen(command, stdout=subprocess.PIPE) @@ -522,7 +524,7 @@ def create_ninja_and_rc(l_installed): sys.exit(1) else: - print "[ OK ]" + print OK def recommendation(): diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index d5b10311..8fe6c411 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -23,25 +23,28 @@ call i_h_psi(psi_non_ref(1,1,i), psi_ref_restart, psi_ref_coef_restart, N_int, N_det_ref,& size(psi_ref_coef_restart,1), n_states, ihpsi) call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii) +! TODO --- Test perturbatif ------ do k=1,N_states lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current) tmp = psi_non_ref_coef(i,k)/ihpsi_current(k) - i_pert = 1 - if((ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) .ge. 0.5d0 & - .and. (ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) > 0.d0 )then ! test on the first order coefficient - i_pert = 0 - endif - do j = 1, N_det_ref - call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij) - if(dabs(hij * tmp).ge.0.5d0)then - i_pert_count +=1 + i_pert = 0 + ! Perturbation only if 1st order < 0.5 x second order + if((ihpsi(k) * lambda_pert(k,i)) < 0.5d0 * psi_non_ref_coef_restart(i,k) )then i_pert = 1 - exit - endif - enddo + else + do j = 1, N_det_ref + call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij) + ! Perturbation diverges when hij*tmp > 0.5 + if(dabs(hij * tmp).ge.0.5d0)then + i_pert_count +=1 + i_pert = 1 + exit + endif + enddo + endif if( i_pert == 1)then - pert_determinants(k,i) = i_pert + pert_determinants(k,i) = i_pert endif if(pert_determinants(k,i) == 1)then i_ok +=1 @@ -50,6 +53,7 @@ lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) endif enddo +! TODO --- Fin test perturbatif ------ enddo !if(oscillations)then ! print*,'AVERAGING the lambda_mrcc with those of the previous iterations' diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f index e16909bb..71c93bc0 100644 --- a/src/AO_Basis/aos.irp.f +++ b/src/AO_Basis/aos.irp.f @@ -19,7 +19,7 @@ END_PROVIDER ao_prim_num_max_align = align_double(ao_prim_num_max) END_PROVIDER -BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ] +BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ] implicit none BEGIN_DOC ! Coefficients including the AO normalization @@ -31,6 +31,7 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num C_A(1) = 0.d0 C_A(2) = 0.d0 C_A(3) = 0.d0 + ao_coef_normalized = 0.d0 do i=1,ao_num powA(1) = ao_power(i,1) powA(2) = ao_power(i,2) diff --git a/test/bats/qp.bats b/test/bats/qp.bats index f1c2e341..c14ee3f9 100644 --- a/test/bats/qp.bats +++ b/test/bats/qp.bats @@ -1,82 +1,180 @@ #!/usr/bin/env bats -# float number comparison -# Compare two number ($1, $2) with a given precision ($3) -# If the number are not equal, the exit is 1 else is 0 - +# floating point number comparison +# Compare two numbers ($1, $2) with a given precision ($3) +# If the numbers are not equal, the exit code is 1 else it is 0 # So we strip the "-", is the abs value of the poor function eq() { - awk -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) exit 0; exit 1}' +# awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) exit 0; { print (d1-d2) " " d1 " " d2 ; exit 1} }' + declare -a diff + diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }')) + if [[ "${diff[0]}" == "0" ]] + then + return 0 + else + echo "Test : " ${BATS_TEST_DESCRIPTION} + echo "Error : " ${diff[1]} + echo "Reference : " ${diff[3]} + echo "Computed : " ${diff[2]} + exit 127 + fi } -#: "${QP_ROOT?Pls set your quantum_package.rc}" +#: "${QP_ROOT?Please source your quantum_package.rc}" source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh TEST_DIR=${QP_ROOT}/test/work/ -mkdir -p ${TEST_DIR} -cd ${TEST_DIR} + +mkdir -p "${TEST_DIR}" + +cd "${TEST_DIR}" || exit 1 + +function debug() { + echo $@ + $@ +} + +function run_init() { + cp "${QP_ROOT}/test/input/$1" . + qp_create_ezfio_from_xyz $1 -o $3 $2 + qp_edit -c $3 +} + +function test_exe() { + EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables) + EXE=$(echo $EXE | sed "s|\$QP_ROOT|$QP_ROOT|") + if [[ -x "$EXE" ]] + then + return 0 + else + return 127 + fi +} + + + +function run_HF() { + thresh=1.e-8 + test_exe SCF || skip + ezfio set_file $1 + ezfio set hartree_fock thresh_scf 1.e-10 + qp_run SCF $1 + energy="$(ezfio get hartree_fock energy)" + eq $energy $2 $thresh +} + +function run_FCI() { + thresh=1.e-6 + test_exe full_ci || skip + ezfio set_file $1 + ezfio set perturbation do_pt2_end True + ezfio set determinants n_det_max 2000 + ezfio set determinants threshold_davidson 1.e-10 + + qp_run full_ci $1 + energy="$(ezfio get full_ci energy)" + eq $energy $2 $thresh + energy_pt2="$(ezfio get full_ci energy_pt2)" + eq $energy_pt2 $3 $thresh +} + +# ================== TESTS ======================= @test "init HBO STO-3G" { - cp ${QP_ROOT}/test/input/HBO.xyz . - qp_create_ezfio_from_xyz -b "STO-3G" HBO.xyz - qp_edit -c HBO.ezfio + run_init HBO.xyz "-b STO-3G" hbo.ezfio } -@test "hartree fock HBO STO-3G" { - run init HBO STO-3G - ezfio set_file HBO.ezfio - ezfio hartree_fock thresh_scf 1E-5 - - qp_run SCF HBO.ezfio - # Check energy - - energy="$(ezfio get hartree_fock energy)" - eq $energy -98.8251985622549 1E-5 +@test "SCF HBO STO-3G" { + run_HF hbo.ezfio -98.8251985678084 } -@test "full ci HBO STO-3G" { - run init HBO STO-3G +@test "FCI HBO STO-3G" { + run "SCF HBO STO-3G" + run_FCI hbo.ezfio -98.9658958804949 -98.9662931973293 +} - ezfio set_file HBO.ezfio - ezfio set perturbation do_pt2_end 1 + + + + + +@test "init H2O cc-pVDZ" { + run_init h2o.xyz "-b cc-pvdz" h2o.ezfio +} + +@test "SCF H2O cc-pVDZ" { + run_HF h2o.ezfio -76.0273597128267 +} + +@test "FCI H2O cc-pVDZ" { + run "SCF H2O cc-pVDZ" + run_FCI h2o.ezfio -76.2340571014912 -76.2472677390010 +} + +@test "CAS_SD H2O cc-pVDZ" { + test_exe cas_sd_selected || skip + run "SCF H2O cc-pVDZ" + INPUT=h2o.ezfio + ezfio set_file $INPUT + ezfio set perturbation do_pt2_end False ezfio set determinants n_det_max 1000 - - qp_run full_ci HBO.ezfio - energy="$(ezfio get full_ci energy)" - eq $energy -98.9649618899175 1E-2 - energy_pt2="$(ezfio get full_ci energy_pt2)" - eq $energy_pt2 -98.966228232164 1E-5 -} - -@test "cas_sd_selected HBO STO-3G" { - run hartree fock HBO STO-3G - ezfio set_file HBO.ezfio - ezfio set perturbation do_pt2_end 0 - ezfio set determinants n_det_max 1000 - qp_set_mo_class HBO.ezfio -core "[1-2]" -inact "[3-5]" -act "[6-9]" -virt "[10-11]" - qp_run cas_sd_selected HBO.ezfio - # Check energy + qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]" + qp_run cas_sd_selected $INPUT energy="$(ezfio get cas_sd energy)" - eq $energy -98.9646946027433 1E-5 + eq $energy -76.221690798159 1.E-6 } -@test "mrcc_cassd HBO STO-3G" { - run cas_sd_selected fock HBO STO-3G - ezfio set_file HBO.ezfio - ezfio set determinants threshold_generators 1 - ezfio set determinants read_wf 1 - qp_run mrcc_cassd HBO.ezfio - # Check energy +@test "MRCC H2O cc-pVDZ" { + test_exe mrcc_cassd || skip + run "CAS_SD H2O cc-pVDZ" + INPUT=h2o.ezfio + ezfio set_file $INPUT + ezfio set determinants threshold_generators 1. + ezfio set determinants threshold_selectors 1. + ezfio set determinants read_wf True + qp_run mrcc_cassd $INPUT energy="$(ezfio get mrcc_cassd energy)" - eq $energy -98.9653606184686 1E-5 + eq $energy -76.23072397513540 1.E-3 } -@test "script conversion HBO.out" { + + + + +@test "init H2O VDZ pseudo" { + run_init h2o.xyz "-p -b vdz" h2o_pseudo.ezfio +} + +@test "SCF H2O VDZ pseudo" { + run_HF h2o_pseudo.ezfio -16.94878419417625 +} + +@test "FCI H2O VDZ pseudo" { + run_FCI h2o_pseudo.ezfio -17.1593408979096 -17.1699581040506 +} + + + + + +@test "gamess convert HBO.out" { cp ${QP_ROOT}/test/input/HBO.out . qp_convert_output_to_ezfio.py HBO.out - qp_edit -c HBO.out.ezfio - qp_run SCF HBO.out.ezfio ezfio set_file HBO.out.ezfio + qp_run SCF HBO.out.ezfio + # Check energy energy="$(ezfio get hartree_fock energy)" - eq $energy -100.01858225534 1E-5 + eq $energy -100.0185822590964 1.e-10 } + +@test "g09 convert H2O.log" { + cp ${QP_ROOT}/test/input/h2o.log . + qp_convert_output_to_ezfio.py h2o.log + ezfio set_file h2o.log.ezfio + qp_run SCF h2o.log.ezfio + # Check energy + energy="$(ezfio get hartree_fock energy)" + eq $energy -76.0270218704265 1E-10 +} + + diff --git a/test/input/h2o.log b/test/input/h2o.log new file mode 100644 index 00000000..af43f127 --- /dev/null +++ b/test/input/h2o.log @@ -0,0 +1,617 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/home/scemama/quantum_package/test/input/Gau-21007.inp" -scrdir="/home/scemama/quantum_package/test/input/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 21009. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Jan-2016 + ****************************************** + -------------------------- + # cc-pvdz gfprint pop=full + -------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,24=100,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=3,28=1/1; + 99/5=1,9=1/99; + ----- + Water + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H 0.751 0.194 0. + O 0. -0.388 0. + H -0.751 0.194 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.751000 0.194000 0.000000 + 2 8 0 0.000000 -0.388000 0.000000 + 3 1 0 -0.751000 0.194000 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 H 0.000000 + 2 O 0.950118 0.000000 + 3 H 1.502000 0.950118 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.751000 -0.465600 + 2 8 0 0.000000 0.000000 0.116400 + 3 1 0 0.000000 -0.751000 -0.465600 + --------------------------------------------------------------------- + Rotational constants (GHZ): 833.4921067 444.5516057 289.9198601 + Standard basis: CC-pVDZ (5D, 7F) + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 1.419184325797 -0.879856487472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 1.419184325797 -0.879856487472 + 0.1220000000D+00 0.1000000000D+01 + Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 1.419184325797 -0.879856487472 + 0.7270000000D+00 0.1000000000D+01 + Atom O2 Shell 4 S 7 bf 6 - 6 0.000000000000 0.000000000000 0.219964121868 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 5 S 7 bf 7 - 7 0.000000000000 0.000000000000 0.219964121868 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 6 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.219964121868 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 7 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.219964121868 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.219964121868 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 9 D 1 bf 15 - 19 0.000000000000 0.000000000000 0.219964121868 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.419184325797 -0.879856487472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.419184325797 -0.879856487472 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.419184325797 -0.879856487472 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.2636625387 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 24 RedAO= T EigKep= 5.29D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Keep R1 ints in memory in symmetry-blocked form, NReq=899045. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RHF) = -76.0270218692 A.U. after 10 cycles + NFock= 10 Conv=0.37D-08 -V/T= 2.0001 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369 + Alpha virt. eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305 + Alpha virt. eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576 + Alpha virt. eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235 + Alpha virt. eigenvalues -- 3.34575 3.52032 3.87326 4.15604 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369 + 1 1 H 1S -0.00028 0.19664 0.32943 -0.20637 0.00000 + 2 2S 0.00042 0.00987 0.08843 -0.03877 0.00000 + 3 3PX 0.00000 0.00000 0.00000 0.00000 0.03138 + 4 3PY 0.00059 -0.03777 -0.02324 0.03180 0.00000 + 5 3PZ -0.00050 0.02069 0.03278 0.00778 0.00000 + 6 2 O 1S 0.99709 -0.20851 0.00000 -0.07051 0.00000 + 7 2S 0.01533 0.44166 0.00000 0.15096 0.00000 + 8 3S -0.00262 0.37055 0.00000 0.35244 0.00000 + 9 4PX 0.00000 0.00000 0.00000 0.00000 0.63093 + 10 4PY 0.00000 0.00000 0.49100 0.00000 0.00000 + 11 4PZ -0.00179 -0.08026 0.00000 0.54612 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.00000 0.49530 + 13 5PY 0.00000 0.00000 0.21981 0.00000 0.00000 + 14 5PZ 0.00046 0.01423 0.00000 0.36440 0.00000 + 15 6D 0 0.00001 0.00126 0.00000 -0.01798 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01831 + 17 6D-1 0.00000 0.00000 -0.02712 0.00000 0.00000 + 18 6D+2 -0.00015 -0.00309 0.00000 0.00460 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00028 0.19664 -0.32943 -0.20637 0.00000 + 21 2S 0.00042 0.00987 -0.08843 -0.03877 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03138 + 23 3PY -0.00059 0.03777 -0.02324 -0.03180 0.00000 + 24 3PZ -0.00050 0.02069 -0.03278 0.00778 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V + Eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305 + 1 1 H 1S -0.05736 0.02438 0.94544 0.77982 0.56148 + 2 2S -0.83228 1.45858 -0.67483 -0.54297 0.11259 + 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 3PY 0.01819 -0.02133 0.07599 0.30237 -0.08600 + 5 3PZ -0.01667 0.01785 -0.15491 -0.06066 0.24578 + 6 2 O 1S -0.08470 0.00000 0.00000 0.05179 0.04908 + 7 2S 0.07170 0.00000 0.00000 -0.25498 -0.11616 + 8 3S 1.00958 0.00000 0.00000 0.32136 -0.76806 + 9 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 4PY 0.00000 -0.28107 -0.26539 0.00000 0.00000 + 11 4PZ -0.18794 0.00000 0.00000 0.33069 -0.75153 + 12 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 5PY 0.00000 -0.67110 -0.47510 0.00000 0.00000 + 14 5PZ -0.33396 0.00000 0.00000 -0.01731 1.29116 + 15 6D 0 0.00754 0.00000 0.00000 0.00137 -0.01192 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.02180 -0.11235 0.00000 0.00000 + 18 6D+2 -0.01036 0.00000 0.00000 -0.10806 -0.00658 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.05736 -0.02438 -0.94544 0.77982 0.56148 + 21 2S -0.83228 -1.45858 0.67483 -0.54297 0.11259 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.01819 -0.02133 0.07599 -0.30237 0.08600 + 24 3PZ -0.01667 -0.01785 0.15491 -0.06066 0.24578 + 11 12 13 14 15 + (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576 + 1 1 H 1S 0.00000 -0.38329 0.33223 0.00000 0.00000 + 2 2S 0.00000 -0.83750 -0.21212 0.00000 0.00000 + 3 3PX 0.00072 0.00000 0.00000 0.68636 0.76853 + 4 3PY 0.00000 0.30080 -0.32477 0.00000 0.00000 + 5 3PZ 0.00000 -0.19091 -0.55042 0.00000 0.00000 + 6 2 O 1S 0.00000 0.00000 0.03828 0.00000 0.00000 + 7 2S 0.00000 0.00000 -0.52866 0.00000 0.00000 + 8 3S 0.00000 0.00000 0.51190 0.00000 0.00000 + 9 4PX -0.96763 0.00000 0.00000 0.00000 -0.03438 + 10 4PY 0.00000 -0.73129 0.00000 0.00000 0.00000 + 11 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000 + 12 5PX 1.03124 0.00000 0.00000 0.00000 -0.62892 + 13 5PY 0.00000 1.77186 0.00000 0.00000 0.00000 + 14 5PZ 0.00000 0.00000 0.73469 0.00000 0.00000 + 15 6D 0 0.00000 0.00000 0.11514 0.00000 0.00000 + 16 6D+1 0.00401 0.00000 0.00000 0.00000 -0.16015 + 17 6D-1 0.00000 -0.04687 0.00000 0.00000 0.00000 + 18 6D+2 0.00000 0.00000 0.00231 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.13020 0.00000 + 20 3 H 1S 0.00000 0.38329 0.33223 0.00000 0.00000 + 21 2S 0.00000 0.83750 -0.21212 0.00000 0.00000 + 22 3PX 0.00072 0.00000 0.00000 -0.68636 0.76853 + 23 3PY 0.00000 0.30080 0.32477 0.00000 0.00000 + 24 3PZ 0.00000 0.19091 -0.55042 0.00000 0.00000 + 16 17 18 19 20 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235 + 1 1 H 1S -0.84001 -0.38827 -0.30714 -0.48425 0.00000 + 2 2S -0.39058 -0.09139 -0.32899 -0.15539 0.00000 + 3 3PX 0.00000 0.00000 0.00000 0.00000 0.40419 + 4 3PY 0.37339 -0.47886 0.72852 0.74408 0.00000 + 5 3PZ 0.02270 -0.69333 -0.55830 -0.53873 0.00000 + 6 2 O 1S -0.00133 0.00000 0.00000 -0.05007 0.00000 + 7 2S -1.59472 0.00000 0.00000 0.76301 0.00000 + 8 3S 3.05475 0.00000 0.00000 0.77692 0.00000 + 9 4PX 0.00000 0.00000 0.00000 0.00000 0.00794 + 10 4PY 0.00000 -0.00344 0.84802 0.00000 0.00000 + 11 4PZ -0.12317 0.00000 0.00000 -0.67503 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.00000 -0.31702 + 13 5PY 0.00000 0.90137 0.15151 0.00000 0.00000 + 14 5PZ -0.96855 0.00000 0.00000 -0.17344 0.00000 + 15 6D 0 -0.11340 0.00000 0.00000 -0.05378 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 1.04510 + 17 6D-1 0.00000 0.03018 0.14264 0.00000 0.00000 + 18 6D+2 0.10791 0.00000 0.00000 0.22259 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.84001 0.38827 0.30714 -0.48425 0.00000 + 21 2S -0.39058 0.09139 0.32899 -0.15539 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.40419 + 23 3PY -0.37339 -0.47886 0.72852 -0.74408 0.00000 + 24 3PZ 0.02270 0.69333 0.55830 -0.53873 0.00000 + 21 22 23 24 + (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 3.34575 3.52032 3.87326 4.15604 + 1 1 H 1S 0.00000 -0.31669 -1.26352 1.11159 + 2 2S 0.00000 -0.03908 -0.19214 0.29097 + 3 3PX -0.37623 0.00000 0.00000 0.00000 + 4 3PY 0.00000 0.35703 0.62282 -0.61226 + 5 3PZ 0.00000 0.31793 -0.49973 0.49729 + 6 2 O 1S 0.00000 -0.01447 -0.06182 0.00000 + 7 2S 0.00000 -0.15549 -0.15289 0.00000 + 8 3S 0.00000 0.57546 2.29321 0.00000 + 9 4PX 0.00000 0.00000 0.00000 0.00000 + 10 4PY 0.00000 0.00000 0.00000 -0.48554 + 11 4PZ 0.00000 -0.02517 -0.41868 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.00000 + 13 5PY 0.00000 0.00000 0.00000 -1.15446 + 14 5PZ 0.00000 -0.54861 -0.92743 0.00000 + 15 6D 0 0.00000 1.08916 0.13090 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 1.32912 + 18 6D+2 0.00000 0.17380 -1.16185 0.00000 + 19 6D-2 1.06901 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 -0.31669 -1.26352 -1.11159 + 21 2S 0.00000 -0.03908 -0.19214 -0.29097 + 22 3PX 0.37623 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.35703 -0.62282 -0.61226 + 24 3PZ 0.00000 0.31793 -0.49973 -0.49729 + Density Matrix: + 1 2 3 4 5 + 1 1 H 1S 0.37956 + 2 2S 0.07815 0.01884 + 3 3PX 0.00000 0.00000 0.00197 + 4 3PY -0.04329 -0.00732 0.00000 0.00596 + 5 3PZ 0.02653 0.00560 0.00000 -0.00259 0.00313 + 6 2 O 1S -0.05346 0.00219 0.00000 0.01245 -0.01072 + 7 2S 0.11138 -0.00297 0.00000 -0.02375 0.02061 + 8 3S 0.00027 -0.02001 0.00000 -0.00558 0.02082 + 9 4PX 0.00000 0.00000 0.03959 0.00000 0.00000 + 10 4PY 0.32350 0.08684 0.00000 -0.02282 0.03219 + 11 4PZ -0.25697 -0.04393 0.00000 0.04080 0.00517 + 12 5PX 0.00000 0.00000 0.03108 0.00000 0.00000 + 13 5PY 0.14483 0.03888 0.00000 -0.01022 0.01441 + 14 5PZ -0.14480 -0.02797 0.00000 0.02210 0.00626 + 15 6D 0 0.00792 0.00142 0.00000 -0.00124 -0.00023 + 16 6D+1 0.00000 0.00000 -0.00115 0.00000 0.00000 + 17 6D-1 -0.01787 -0.00480 0.00000 0.00126 -0.00178 + 18 6D+2 -0.00311 -0.00042 0.00000 0.00053 -0.00006 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.05454 -0.03838 0.00000 -0.01267 -0.01667 + 21 2S -0.03838 -0.01244 0.00000 0.00090 -0.00599 + 22 3PX 0.00000 0.00000 0.00197 0.00000 0.00000 + 23 3PY 0.01267 -0.00090 0.00000 -0.00380 -0.00045 + 24 3PZ -0.01667 -0.00599 0.00000 0.00045 -0.00117 + 6 7 8 9 10 + 6 2 O 1S 2.08528 + 7 2S -0.17489 0.43618 + 8 3S -0.20945 0.43364 0.52305 + 9 4PX 0.00000 0.00000 0.00000 0.79614 + 10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215 + 11 4PZ -0.04710 0.09393 0.32547 0.00000 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.62500 0.00000 + 13 5PY 0.00000 0.00000 0.00000 0.00000 0.21586 + 14 5PZ -0.05640 0.12261 0.26740 0.00000 0.00000 + 15 6D 0 0.00204 -0.00431 -0.01174 0.00000 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 -0.02311 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02663 + 18 6D+2 0.00033 -0.00134 0.00096 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.05346 0.11138 0.00027 0.00000 -0.32350 + 21 2S 0.00219 -0.00297 -0.02001 0.00000 -0.08684 + 22 3PX 0.00000 0.00000 0.00000 0.03959 0.00000 + 23 3PY -0.01245 0.02375 0.00558 0.00000 -0.02282 + 24 3PZ -0.01072 0.02061 0.02082 0.00000 -0.03219 + 11 12 13 14 15 + 11 4PZ 0.60938 + 12 5PX 0.00000 0.49064 + 13 5PY 0.00000 0.00000 0.09664 + 14 5PZ 0.39573 0.00000 0.00000 0.26598 + 15 6D 0 -0.01984 0.00000 0.00000 -0.01306 0.00065 + 16 6D+1 0.00000 -0.01814 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 -0.01192 0.00000 0.00000 + 18 6D+2 0.00552 0.00000 0.00000 0.00327 -0.00017 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.25697 0.00000 -0.14483 -0.14480 0.00792 + 21 2S -0.04393 0.00000 -0.03888 -0.02797 0.00142 + 22 3PX 0.00000 0.03108 0.00000 0.00000 0.00000 + 23 3PY -0.04080 0.00000 -0.01022 -0.02210 0.00124 + 24 3PZ 0.00517 0.00000 -0.01441 0.00626 -0.00023 + 16 17 18 19 20 + 16 6D+1 0.00067 + 17 6D-1 0.00000 0.00147 + 18 6D+2 0.00000 0.00000 0.00006 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.01787 -0.00311 0.00000 0.37956 + 21 2S 0.00000 0.00480 -0.00042 0.00000 0.07815 + 22 3PX -0.00115 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00126 -0.00053 0.00000 0.04329 + 24 3PZ 0.00000 0.00178 -0.00006 0.00000 0.02653 + 21 22 23 24 + 21 2S 0.01884 + 22 3PX 0.00000 0.00197 + 23 3PY 0.00732 0.00000 0.00596 + 24 3PZ 0.00560 0.00000 0.00259 0.00313 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 H 1S 0.37956 + 2 2S 0.05352 0.01884 + 3 3PX 0.00000 0.00000 0.00197 + 4 3PY 0.00000 0.00000 0.00000 0.00596 + 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00313 + 6 2 O 1S -0.00272 0.00014 0.00000 -0.00106 -0.00071 + 7 2S 0.03388 -0.00106 0.00000 0.00859 0.00577 + 8 3S 0.00013 -0.01302 0.00000 0.00173 0.00501 + 9 4PX 0.00000 0.00000 0.00793 0.00000 0.00000 + 10 4PY 0.07296 0.00727 0.00000 0.00370 0.00904 + 11 4PZ 0.04491 0.00285 0.00000 0.01146 -0.00009 + 12 5PX 0.00000 0.00000 0.01229 0.00000 0.00000 + 13 5PY 0.07135 0.01200 0.00000 -0.00079 0.00355 + 14 5PZ 0.05528 0.00669 0.00000 0.00545 0.00128 + 15 6D 0 0.00012 0.00000 0.00000 0.00022 0.00005 + 16 6D+1 0.00000 0.00000 0.00023 0.00000 0.00000 + 17 6D-1 0.00348 0.00010 0.00000 0.00020 0.00004 + 18 6D+2 0.00039 0.00001 0.00000 -0.00001 0.00001 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00681 -0.01195 0.00000 0.00209 0.00000 + 21 2S -0.01195 -0.00761 0.00000 -0.00016 0.00000 + 22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 23 3PY 0.00209 -0.00016 0.00000 0.00099 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 6 7 8 9 10 + 6 2 O 1S 2.08528 + 7 2S -0.03938 0.43618 + 8 3S -0.03850 0.34354 0.52305 + 9 4PX 0.00000 0.00000 0.00000 0.79614 + 10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215 + 11 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.31329 0.00000 + 13 5PY 0.00000 0.00000 0.00000 0.00000 0.10820 + 14 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00272 0.03388 0.00013 0.00000 0.07296 + 21 2S 0.00014 -0.00106 -0.01302 0.00000 0.00727 + 22 3PX 0.00000 0.00000 0.00000 0.00793 0.00000 + 23 3PY -0.00106 0.00859 0.00173 0.00000 0.00370 + 24 3PZ -0.00071 0.00577 0.00501 0.00000 0.00904 + 11 12 13 14 15 + 11 4PZ 0.60938 + 12 5PX 0.00000 0.49064 + 13 5PY 0.00000 0.00000 0.09664 + 14 5PZ 0.19837 0.00000 0.00000 0.26598 + 15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00065 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.04491 0.00000 0.07135 0.05528 0.00012 + 21 2S 0.00285 0.00000 0.01200 0.00669 0.00000 + 22 3PX 0.00000 0.01229 0.00000 0.00000 0.00000 + 23 3PY 0.01146 0.00000 -0.00079 0.00545 0.00022 + 24 3PZ -0.00009 0.00000 0.00355 0.00128 0.00005 + 16 17 18 19 20 + 16 6D+1 0.00067 + 17 6D-1 0.00000 0.00147 + 18 6D+2 0.00000 0.00000 0.00006 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00348 0.00039 0.00000 0.37956 + 21 2S 0.00000 0.00010 0.00001 0.00000 0.05352 + 22 3PX 0.00023 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000 + 24 3PZ 0.00000 0.00004 0.00001 0.00000 0.00000 + 21 22 23 24 + 21 2S 0.01884 + 22 3PX 0.00000 0.00197 + 23 3PY 0.00000 0.00000 0.00596 + 24 3PZ 0.00000 0.00000 0.00000 0.00313 + Gross orbital populations: + 1 + 1 1 H 1S 0.69619 + 2 2S 0.06760 + 3 3PX 0.02253 + 4 3PY 0.03835 + 5 3PZ 0.02702 + 6 2 O 1S 1.99870 + 7 2S 0.83469 + 8 3S 0.81580 + 9 4PX 1.12530 + 10 4PY 0.77630 + 11 4PZ 0.92601 + 12 5PX 0.82852 + 13 5PY 0.37705 + 14 5PZ 0.60175 + 15 6D 0 0.00141 + 16 6D+1 0.00113 + 17 6D-1 0.00912 + 18 6D+2 0.00085 + 19 6D-2 0.00000 + 20 3 H 1S 0.69619 + 21 2S 0.06760 + 22 3PX 0.02253 + 23 3PY 0.03835 + 24 3PZ 0.02702 + Condensed to atoms (all electrons): + 1 2 3 + 1 H 0.516491 0.368645 -0.033447 + 2 O 0.368645 7.559331 0.368645 + 3 H -0.033447 0.368645 0.516491 + Mulliken charges: + 1 + 1 H 0.148311 + 2 O -0.296621 + 3 H 0.148311 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 O 0.000000 + Electronic spatial extent (au): = 18.6306 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.0504 Tot= 2.0504 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.0170 YY= -4.1394 ZZ= -5.8813 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.3377 YY= 1.5398 ZZ= -0.2021 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2054 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3034 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2707 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8304 YYYY= -5.4619 ZZZZ= -5.7829 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.0030 XXZZ= -1.8252 YYZZ= -1.5165 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.263662538697D+00 E-N=-1.992894401430D+02 KE= 7.601675874489D+01 + Symmetry A1 KE= 6.796065821176D+01 + Symmetry A2 KE= 2.830900309443D-35 + Symmetry B1 KE= 4.555880950352D+00 + Symmetry B2 KE= 3.500219582782D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.549199 29.200169 + 2 (A1)--O -1.340404 2.611477 + 3 (B2)--O -0.703024 1.750110 + 4 (A1)--O -0.568024 2.168683 + 5 (B1)--O -0.493693 2.277940 + 6 (A1)--V 0.186746 0.769854 + 7 (B2)--V 0.257291 0.751015 + 8 (B2)--V 0.794278 1.917220 + 9 (A1)--V 0.861426 2.258716 + 10 (A1)--V 1.163048 2.989486 + 11 (B1)--V 1.200386 3.667758 + 12 (B2)--V 1.252967 2.845942 + 13 (A1)--V 1.442943 2.225860 + 14 (A2)--V 1.478361 1.966785 + 15 (B1)--V 1.675760 2.128393 + 16 (A1)--V 1.865681 3.518334 + 17 (B2)--V 1.943242 2.337567 + 18 (B2)--V 2.469713 4.302650 + 19 (A1)--V 2.508646 4.514523 + 20 (B1)--V 3.292350 4.420288 + 21 (A2)--V 3.345753 4.501105 + 22 (A1)--V 3.520320 4.698046 + 23 (A1)--V 3.873260 5.467765 + 24 (B2)--V 4.156040 5.820990 + Total kinetic energy from orbitals= 7.601675874489D+01 + 1\1\GINC-LPQLX139\SP\RHF\CC-pVDZ\H2O1\SCEMAMA\04-Jan-2016\0\\# cc-pvdz + gfprint pop=full\\Water\\0,1\H,0,0.751,0.194,0.\O,0,0.,-0.388,0.\H,0, + -0.751,0.194,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0270219\RM + SD=3.738e-09\Dipole=0.,0.8066933,0.\Quadrupole=1.1448392,-0.1502634,-0 + .9945758,0.,0.,0.\PG=C02V [C2(O1),SGV(H2)]\\@ + + + A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. + Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Jan 4 23:00:03 2016. diff --git a/test/input/h2o.xyz b/test/input/h2o.xyz new file mode 100644 index 00000000..e8cd039b --- /dev/null +++ b/test/input/h2o.xyz @@ -0,0 +1,6 @@ +3 +XYZ file: coordinates in Angstrom +H 0.7510000000 0.1940000000 0.0000000000 +O 0.0000000000 -0.3880000000 0.0000000000 +H -0.7510000000 0.1940000000 0.0000000000 +