1225 lines
51 KiB
Plaintext
1225 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1195511/molpro.qhfbQXknXj/
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Global scratch directory : /state/partition1/1195511/molpro.qhfbQXknXj/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195511/molpro.qhfbQXknXj/
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id : irsamc
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Nodes nprocs
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compute-13-1.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,benzene, CASPT3(6,6)/aug-cc-pVTZ 1A1g,1E2G calculation
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memory,2000,m
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file,2,benz_sa3cas6_avtz_e2g.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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12
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.63144965 0.00000000
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C -2.27890225 1.31572483 0.00000000
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C -2.27890225 -1.31572483 0.00000000
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C 0.00000000 -2.63144965 0.00000000
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C 2.27890225 -1.31572483 0.00000000
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C 2.27890225 1.31572483 0.00000000
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H -4.04725813 2.33668557 0.00000000
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H -4.04725813 -2.33668557 0.00000000
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H 0.00000000 -4.67337115 0.00000000
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H 4.04725813 -2.33668557 0.00000000
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H 4.04725813 2.33668557 0.00000000
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H 0.00000000 4.67337115 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,4,5,3,2,1,2,1
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closed,6,4,5,3,0,0,0,0
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wf,42,1,0
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state,2
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wf,42,4,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,4,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * benzene, CASPT3(6,6)/aug-cc-pVTZ 1A1g,1E2G calculation
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64 bit serial version DATE: 18-Jan-22 TIME: 11:24:01
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 benz_sa3cas6_avtz_e2g.wfu assigned. Implementation=df Size= 20.01 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = RS2
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.60000000
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_EHOMO = -0.33384375
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_LUMO = 1.80000000
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_ELUMO = 0.13791336
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_EMP2 = -231.44493949
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_ENERGR = -230.54948065
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_ENERGU = -231.35231103
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_ENERGY = -231.44493949
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_ENERGY_METHOD = RS2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -230.64874544
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_ENUC = 203.87981897
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 24-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/BENZENE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:50:52
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.43 SEC
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DISK USED * 31.50 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.631449650 0.000000000
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2 C 6.00 0.000000000 -2.631449650 0.000000000
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3 C 6.00 -2.278902250 1.315724830 0.000000000
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4 C 6.00 -2.278902250 -1.315724830 0.000000000
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5 C 6.00 2.278902250 -1.315724830 0.000000000
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6 C 6.00 2.278902250 1.315724830 0.000000000
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7 H 1.00 -4.047258130 2.336685570 0.000000000
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8 H 1.00 -4.047258130 -2.336685570 0.000000000
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9 H 1.00 4.047258130 -2.336685570 0.000000000
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10 H 1.00 4.047258130 2.336685570 0.000000000
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11 H 1.00 0.000000000 -4.673371150 0.000000000
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12 H 1.00 0.000000000 4.673371150 0.000000000
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Bond lengths in Bohr (Angstrom)
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1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651
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( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187)
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2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660
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( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192)
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5- 9 2.041921485 6-10 2.041921485
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( 1.080538316) ( 1.080538316)
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Bond angles
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1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022
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2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022
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3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028
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4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992
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6- 1-12 119.99999986 6- 5- 9 119.99999992
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 564
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NUMBER OF SYMMETRY AOS: 498
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NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au )
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NUCLEAR REPULSION ENERGY 203.87981897
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Eigenvalues of metric
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1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03
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2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03
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3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03
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4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03
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5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01
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6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01
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7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02
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8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01
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Contracted 2-electron integrals neglected if value below 1.0D-14
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AO integral compression algorithm 1 Integral accuracy 1.0D-14
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4818.731 MB (compressed) written to integral file ( 97.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.26 SEC, REAL TIME: 23.42 SEC
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SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.90 SEC, REAL TIME: 7.01 SEC
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FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 3608.11 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 60.90 60.78 0.01
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REAL TIME * 71.67 SEC
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DISK USED * 9.84 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 18 ( 6 4 5 3 0 0 0 0 )
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Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 )
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Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 52 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 40 (96 determinants, 400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333 0.33333
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Weight factors for state symmetry 2: 0.33333
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Number of orbital rotations: 1390 ( 0 closed/active, 1184 closed/virtual, 0 active/active, 206 active/virtual )
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Total number of variables: 1694
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 3 4 0 -230.64874544 -230.64874544 0.00000000 0.00000000 0.00000000 0.00000000 0.41E-11 3.62
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.15E-10)
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Final energy: -230.64874544
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 1 1 s 0.57793 3 1 s 0.81732
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2.1 2.00000 0.00000 1 1 s 0.81635 3 1 s -0.57725
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3.1 2.00000 0.00000 1 2 s 0.51667 3 2 s 0.73068
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4.1 2.00000 0.00000 1 2 s 0.59296 3 2 s -0.41929 3 1 px 0.35134 3 1 py 0.42751
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7 1 s -0.28336 11 1 s 0.40073
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5.1 2.00000 0.00000 1 1 py -0.41335 3 1 px 0.50625 3 1 py -0.29228 7 1 s -0.56641
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11 1 s -0.40051
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6.1 2.00000 0.00000 1 4 s -0.27307 1 1 py -0.48203 3 1 py 0.76180 7 1 s 0.41257
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11 1 s -0.58347
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1.2 2.00000 0.00000 3 1 s 1.00104
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2.2 2.00000 0.00000 3 2 s 0.90232 7 1 s 0.33044 7 3 s -0.26205
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3.2 2.00000 0.00000 1 1 px -0.59688 3 1 px 0.42206 3 1 py 0.73103
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4.2 2.00000 0.00000 3 4 s -0.25562 3 1 px 0.60457 3 1 py -0.50003 7 1 s -0.72298
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1.3 2.00000 0.00000 1 1 s 0.81735 3 1 s 0.57795
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2.3 2.00000 0.00000 1 1 s -0.57799 3 1 s 0.81740
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3.3 2.00000 0.00000 1 2 s 0.73674 3 2 s 0.52095 11 1 s -0.26980
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4.3 2.00000 0.00000 1 2 s -0.34419 1 4 s -0.33895 1 5 s -0.35938 1 1 py -0.27647
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3 2 s 0.48676 3 4 s 0.47935 3 5 s 0.50823 3 1 px -0.33861
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7 1 s 0.69349 7 3 s -0.34148 11 1 s 0.49037
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5.3 2.00000 0.00000 1 1 py 0.63163 3 1 px -0.50003 7 1 s 0.41741 11 1 s -0.59031
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1.4 2.00000 0.00000 3 1 s 0.99983
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2.4 2.00000 0.00000 1 1 px 0.44573 3 2 s -0.72623 3 1 py -0.35134 7 1 s -0.49079
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3.4 2.00000 0.00000 1 1 px -0.55755 3 4 s -0.33444 3 1 px 0.70840 7 1 s -0.71460
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7 3 s 0.27712
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1.5 1.00000 0.00000 1 1 pz 0.45904 3 1 pz 0.64918
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2.5 1.00000 0.00000 1 1 pz 0.81847 3 1 pz -0.57874
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1.6 1.00000 0.00000 3 1 pz 0.85854
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1.7 1.00000 0.00000 1 1 pz 0.70100 3 1 pz 0.49568
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2.7 1.00000 0.00000 1 1 pz -0.69278 1 3 pz -0.39607 3 1 pz 0.97974 3 3 pz 0.56013
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3 4 pz 0.35069
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1.8 1.00000 0.00000 3 1 pz 1.00241
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CI Coefficients of symmetry 1
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=============================
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20 2 20 0 0.94081814 -0.00000000
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22 2 00 0 -0.14755462 0.44976386
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ab 2 20 0 -0.00000000 0.39384922
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ba 2 20 0 0.00000000 -0.39384922
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20 2 ab 0 0.00000000 0.26898586
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20 2 ba 0 -0.00000000 -0.26898586
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22 0 20 0 -0.03732190 -0.19013892
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2b b a0 a -0.01418555 -0.16901049
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2a a b0 b -0.01418555 -0.16901049
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2b a b0 a 0.09604717 0.16901049
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2a b a0 b 0.09604717 0.16901049
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20 2 00 2 -0.03732190 -0.14788206
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20 0 20 2 -0.14755462 -0.11174289
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00 2 20 2 -0.03976131 0.12454106
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02 2 20 0 -0.03976131 -0.12454106
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20 0 22 0 -0.03328176 0.09815610
|
|
20 2 02 0 -0.03328176 -0.09815610
|
|
2a b b0 a -0.08186162 0.00000000
|
|
2b a a0 b -0.08186162 0.00000000
|
|
ab 2 00 2 0.00764364 -0.07414095
|
|
ba 2 00 2 -0.00764364 0.07414095
|
|
b2 a a0 b -0.00000000 -0.06924365
|
|
a2 b b0 a -0.00000000 -0.06924365
|
|
2b a 0a b 0.00000000 0.06713769
|
|
2a b 0b a 0.00000000 0.06713769
|
|
a0 b 2b a -0.04411500 0.06652382
|
|
b0 a 2a b -0.04411500 0.06652382
|
|
bb 2 aa 0 0.04411500 0.06652382
|
|
aa 2 bb 0 0.04411500 0.06652382
|
|
b0 a 2b a 0.06272310 -0.00503583
|
|
a0 b 2a b 0.06272310 -0.00503583
|
|
ba 2 ab 0 -0.06272310 -0.00503583
|
|
ab 2 ba 0 -0.06272310 -0.00503583
|
|
22 0 ba 0 -0.00767856 0.06269771
|
|
22 0 ab 0 0.00767856 -0.06269771
|
|
a0 a 2b b -0.01860810 -0.06148799
|
|
b0 b 2a a -0.01860810 -0.06148799
|
|
ab 2 ab 0 0.01860810 -0.06148799
|
|
ba 2 ba 0 0.01860810 -0.06148799
|
|
b2 a b0 a 0.00764364 0.05869850
|
|
a2 b a0 b 0.00764364 0.05869850
|
|
2b a 0b a -0.00767856 -0.05816440
|
|
2a b 0a b -0.00767856 -0.05816440
|
|
|
|
Energy: -230.84727501 -230.54948065
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
b0 2 20 a -0.39384922
|
|
a0 2 20 b 0.39384922
|
|
20 b a0 2 0.31995139
|
|
20 a b0 2 -0.31995139
|
|
2b 0 20 a 0.29882296
|
|
2a 0 20 b -0.29882296
|
|
20 a 2b 0 -0.26898586
|
|
20 b 2a 0 0.26898586
|
|
0a 2 20 b 0.12454106
|
|
0b 2 20 a -0.12454106
|
|
20 b a2 0 -0.09815610
|
|
20 a b2 0 0.09815610
|
|
b2 0 20 a 0.07414094
|
|
a2 0 20 b -0.07414094
|
|
bb a a0 2 0.06924365
|
|
aa b b0 2 0.06924365
|
|
2b 0 aa b 0.06713769
|
|
2a 0 bb a 0.06713769
|
|
a0 2 bb a -0.06652382
|
|
b0 2 aa b -0.06652382
|
|
aa b 2b 0 0.06652382
|
|
bb a 2a 0 0.06652382
|
|
20 a 0b 2 0.06269771
|
|
20 b 0a 2 -0.06269771
|
|
a0 2 ab b 0.06148799
|
|
b0 2 ba a 0.06148799
|
|
ab a 2b 0 -0.06148799
|
|
ba b 2a 0 -0.06148799
|
|
ab a b0 2 -0.05869850
|
|
ba b a0 2 -0.05869850
|
|
2b 0 ba a -0.05816440
|
|
2a 0 ab b -0.05816440
|
|
|
|
Energy: -230.54948065
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -230.648745436226
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.68412545
|
|
One electron energy -714.56749456
|
|
Two electron energy 280.03893015
|
|
Virial ratio 1.99984663
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -230.549480646743
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.31627858
|
|
One electron energy -714.03215681
|
|
Two electron energy 279.60285718
|
|
Virial ratio 1.99668507
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -230.549480648771
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.31627858
|
|
One electron energy -714.03215681
|
|
Two electron energy 279.60285719
|
|
Virial ratio 1.99668507
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.21970 1 1 s 0.57793 3 1 s 0.81732
|
|
2.1 2.00000 -11.21796 1 1 s 0.81635 3 1 s -0.57725
|
|
3.1 2.00000 -1.14543 1 2 s 0.51667 3 2 s 0.73068
|
|
4.1 2.00000 -0.81880 1 2 s 0.59296 3 2 s -0.41929 3 1 px 0.35134 3 1 py 0.42751
|
|
7 1 s -0.28336 11 1 s 0.40073
|
|
5.1 2.00000 -0.70554 1 1 py -0.41335 3 1 px 0.50625 3 1 py -0.29228 7 1 s -0.56641
|
|
11 1 s -0.40051
|
|
6.1 2.00000 -0.48834 1 4 s -0.27307 1 1 py -0.48203 3 1 py 0.76180 7 1 s 0.41257
|
|
11 1 s -0.58347
|
|
1.2 2.00000 -11.21915 3 1 s 1.00104
|
|
2.2 2.00000 -1.00835 3 2 s 0.90232 7 1 s 0.33044 7 3 s -0.26205
|
|
3.2 2.00000 -0.61307 1 1 px -0.59688 3 1 px 0.42206 3 1 py 0.73103
|
|
4.2 2.00000 -0.58332 3 4 s -0.25562 3 1 px 0.60457 3 1 py -0.50003 7 1 s -0.72298
|
|
1.3 2.00000 -11.21915 1 1 s 0.81735 3 1 s 0.57795
|
|
2.3 2.00000 -11.21737 1 1 s -0.57799 3 1 s 0.81740
|
|
3.3 2.00000 -1.00835 1 2 s 0.73674 3 2 s 0.52095 11 1 s -0.26980
|
|
4.3 2.00000 -0.63698 1 2 s -0.34419 1 4 s -0.33895 1 5 s -0.35938 1 1 py -0.27647
|
|
3 2 s 0.48676 3 4 s 0.47935 3 5 s 0.50823 3 1 px -0.33861
|
|
7 1 s 0.69349 7 3 s -0.34148 11 1 s 0.49037
|
|
5.3 2.00000 -0.58332 1 1 py 0.63163 3 1 px -0.50003 7 1 s 0.41741 11 1 s -0.59031
|
|
1.4 2.00000 -11.21796 3 1 s 0.99983
|
|
2.4 2.00000 -0.81880 1 1 px 0.44573 3 2 s -0.72623 3 1 py -0.35134 7 1 s -0.49079
|
|
3.4 2.00000 -0.48834 1 1 px -0.55755 3 4 s -0.33444 3 1 px 0.70840 7 1 s -0.71460
|
|
7 3 s 0.27712
|
|
1.5 1.67687 -0.44371 1 1 pz 0.45904 3 1 pz 0.64918
|
|
2.5 0.48736 0.09073 1 1 pz 0.81847 3 1 pz -0.57874
|
|
1.6 1.57907 -0.28523 3 1 pz 0.85854
|
|
1.7 1.57907 -0.28523 1 1 pz 0.70100 3 1 pz 0.49568
|
|
2.7 0.19026 0.33583 1 1 pz -0.69278 1 3 pz -0.39607 3 1 pz 0.97974 3 3 pz 0.56013
|
|
3 4 pz 0.35069
|
|
1.8 0.48736 0.09073 3 1 pz 1.00241
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 2 20 0 0.94081814 -0.00000000
|
|
22 2 00 0 -0.14755462 0.44976386
|
|
ab 2 20 0 -0.00000000 0.39384922
|
|
ba 2 20 0 0.00000000 -0.39384922
|
|
20 2 ba 0 -0.00000000 -0.26898586
|
|
20 2 ab 0 0.00000000 0.26898586
|
|
22 0 20 0 -0.03732190 -0.19013892
|
|
2b b a0 a -0.01418555 -0.16901049
|
|
2a a b0 b -0.01418555 -0.16901049
|
|
2a b a0 b 0.09604717 0.16901049
|
|
2b a b0 a 0.09604717 0.16901049
|
|
20 2 00 2 -0.03732190 -0.14788206
|
|
20 0 20 2 -0.14755462 -0.11174289
|
|
00 2 20 2 -0.03976131 0.12454106
|
|
02 2 20 0 -0.03976131 -0.12454106
|
|
20 0 22 0 -0.03328176 0.09815610
|
|
20 2 02 0 -0.03328176 -0.09815610
|
|
2a b b0 a -0.08186162 0.00000000
|
|
2b a a0 b -0.08186162 0.00000000
|
|
ab 2 00 2 0.00764364 -0.07414095
|
|
ba 2 00 2 -0.00764364 0.07414095
|
|
a2 b b0 a -0.00000000 -0.06924365
|
|
b2 a a0 b -0.00000000 -0.06924365
|
|
2b a 0a b 0.00000000 0.06713769
|
|
2a b 0b a 0.00000000 0.06713769
|
|
a0 b 2b a -0.04411500 0.06652382
|
|
b0 a 2a b -0.04411500 0.06652382
|
|
aa 2 bb 0 0.04411500 0.06652382
|
|
bb 2 aa 0 0.04411500 0.06652382
|
|
b0 a 2b a 0.06272310 -0.00503583
|
|
a0 b 2a b 0.06272310 -0.00503583
|
|
ab 2 ba 0 -0.06272310 -0.00503583
|
|
ba 2 ab 0 -0.06272310 -0.00503583
|
|
22 0 ba 0 -0.00767856 0.06269771
|
|
22 0 ab 0 0.00767856 -0.06269771
|
|
a0 a 2b b -0.01860810 -0.06148799
|
|
b0 b 2a a -0.01860810 -0.06148799
|
|
ab 2 ab 0 0.01860810 -0.06148799
|
|
ba 2 ba 0 0.01860810 -0.06148799
|
|
a2 b a0 b 0.00764364 0.05869850
|
|
b2 a b0 a 0.00764364 0.05869850
|
|
2b a 0b a -0.00767856 -0.05816440
|
|
2a b 0a b -0.00767856 -0.05816440
|
|
|
|
Energy: -230.84727501 -230.54948065
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
a0 2 20 b 0.39384922
|
|
b0 2 20 a -0.39384922
|
|
20 a b0 2 -0.31995139
|
|
20 b a0 2 0.31995139
|
|
2a 0 20 b -0.29882296
|
|
2b 0 20 a 0.29882296
|
|
20 a 2b 0 -0.26898586
|
|
20 b 2a 0 0.26898586
|
|
0b 2 20 a -0.12454106
|
|
0a 2 20 b 0.12454106
|
|
20 b a2 0 -0.09815610
|
|
20 a b2 0 0.09815610
|
|
b2 0 20 a 0.07414094
|
|
a2 0 20 b -0.07414094
|
|
bb a a0 2 0.06924365
|
|
aa b b0 2 0.06924365
|
|
2a 0 bb a 0.06713769
|
|
2b 0 aa b 0.06713769
|
|
b0 2 aa b -0.06652382
|
|
a0 2 bb a -0.06652382
|
|
aa b 2b 0 0.06652382
|
|
bb a 2a 0 0.06652382
|
|
20 b 0a 2 -0.06269771
|
|
20 a 0b 2 0.06269771
|
|
b0 2 ba a 0.06148799
|
|
a0 2 ab b 0.06148799
|
|
ab a 2b 0 -0.06148799
|
|
ba b 2a 0 -0.06148799
|
|
ba b a0 2 -0.05869850
|
|
ab a b0 2 -0.05869850
|
|
2b 0 ba a -0.05816440
|
|
2a 0 ab b -0.05816440
|
|
|
|
Energy: -230.54948065
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3684.54 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 67.12 6.21 60.78 0.01
|
|
REAL TIME * 78.89 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 42 conf 52 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
|
N-2 el internal: 4782 conf 22746 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 )
|
|
Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Valence orbitals related to previous ones by unitary transformation. Operators transformed.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.84727501
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.49D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 37530
|
|
|
|
Number of internal configurations: 3896
|
|
Number of singly external configurations: 1376538
|
|
Number of doubly external configurations: 3120858
|
|
Total number of contracted configurations: 4501292
|
|
Total number of uncontracted configurations: 229050132
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.64D-02 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66189190
|
|
Zeroth-order valence energy: -12.48412083
|
|
Zeroth-order total energy: -103.26619375
|
|
First-order energy: -127.58108126
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 507596 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.05516002 -0.01654801 -230.86382302 -0.01654801 -0.81580150 0.55D-01 0.17D+00 1.29
|
|
2 1 1 1.22941619 -0.88438934 -231.73166435 -0.86784134 0.00145574 0.44D-04 0.91D-04 2.37
|
|
3 1 1 1.22815487 -0.88434559 -231.73162060 0.00004376 -0.00024060 0.31D-06 0.84D-07 3.44
|
|
4 1 1 1.22820835 -0.88436244 -231.73163746 -0.00001686 0.00000424 0.34D-09 0.96D-09 4.51
|
|
5 1 1 1.22820668 -0.88436194 -231.73163695 0.00000050 -0.00000062 0.64D-11 0.12D-11 5.57
|
|
6 1 1 1.22820679 -0.88436197 -231.73163699 -0.00000003 0.00000001 0.75D-14 0.35D-13 6.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22820679 -0.81589994 -231.66317495
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00375858 0.00167537
|
|
Space S -0.13343476 0.05390228
|
|
Space P -0.67870659 0.17262914
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.8%
|
|
S 14.6% 8.1%
|
|
P 0.3% 50.2% 4.2%
|
|
|
|
Initialization: 12.7%
|
|
Other: 5.0%
|
|
|
|
Total CPU: 6.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00167537 gnorms= 0.05390228 gnormp= 0.17262914 gnorm= 1.22820679
|
|
ecorri= -0.00375858 ecorrs= -0.13343476 ecorrp= -0.67870659 ecorr= -0.88436197
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222202200 0.9408182
|
|
2222222222222/\/0\ 0.1779085
|
|
222222222222222000 -0.1475546
|
|
222222222222200202 -0.1475545
|
|
222222222222/0\2/\ 0.1068382
|
|
222222222222/\2/\0 0.0813312
|
|
222222222222//2\\0 0.0764092
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00167537 -0.00375858 0.87621404
|
|
Singles 0.05390228 -0.13343476 -0.28926250
|
|
Pairs 0.17262914 -0.67870659 -1.47131352
|
|
Total 1.22820679 -0.81589994 -0.88436197
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.84727501
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.17944239
|
|
One electron energy -714.06322202
|
|
Two electron energy 278.45176606
|
|
Virial quotient -1.00238860
|
|
Correlation energy -0.88436197
|
|
!RSPT2 STATE 1.1 Energy -231.731636987036
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -231.593359969140
|
|
|
|
Correlation energy -0.91634661
|
|
!RSPT3 STATE 1.1 Energy -231.763621621095
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3684.54 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 118.90 51.79 6.21 60.78 0.01
|
|
REAL TIME * 132.18 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 42 conf 52 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
|
N-2 el internal: 4782 conf 22746 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 )
|
|
Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -230.54948065
|
|
1 -230.84727501
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 37530
|
|
|
|
Number of internal configurations: 3896
|
|
Number of singly external configurations: 1376538
|
|
Number of doubly external configurations: 3120858
|
|
Total number of contracted configurations: 4501292
|
|
Total number of uncontracted configurations: 229050132
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.37D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66189190
|
|
Zeroth-order valence energy: -12.14829872
|
|
Zeroth-order total energy: -102.93037164
|
|
First-order energy: -127.61910900
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 507596 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.05043509 -0.01513053 -230.56461117 -0.01513053 -0.80621956 0.50D-01 0.18D+00 1.46
|
|
2 1 2 1.22853043 -0.87642080 -231.42590145 -0.86129027 0.00058048 0.58D-04 0.58D-04 2.52
|
|
3 1 2 1.22831006 -0.87661176 -231.42609240 -0.00019096 -0.00017643 0.36D-06 0.13D-06 3.61
|
|
4 1 2 1.22836293 -0.87662847 -231.42610912 -0.00001672 0.00000078 0.19D-08 0.14D-08 4.68
|
|
5 1 2 1.22836269 -0.87662840 -231.42610905 0.00000007 -0.00000058 0.24D-10 0.94D-11 5.74
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.22836269 -0.80811960 -231.35760024
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00297910 0.00138067
|
|
Space S -0.11788298 0.04998203
|
|
Space P -0.68725752 0.17699999
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 19.5%
|
|
S 13.9% 7.3%
|
|
P 0.3% 46.7% 4.4%
|
|
|
|
Initialization: 3.7%
|
|
Other: 4.2%
|
|
|
|
Total CPU: 5.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00138067 gnorms= 0.04998203 gnormp= 0.17699999 gnorm= 1.22836269
|
|
ecorri= -0.00297910 ecorrs= -0.11788298 ecorrp= -0.68725752 ecorr= -0.87662840
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222/\2200 0.5569868
|
|
222222222222222000 0.4497640
|
|
222222222222202/\0 0.3804039
|
|
2222222222222//\0\ -0.2927345
|
|
222222222222220200 -0.1901389
|
|
2222222222222/\/0\ 0.1690104
|
|
222222222222202002 -0.1478820
|
|
222222222222/2\/0\ 0.1279423
|
|
2222222222222/\0/\ -0.1253023
|
|
222222222222022200 -0.1245410
|
|
222222222222002202 0.1245409
|
|
222222222222//2\\0 0.1152227
|
|
222222222222200202 -0.1117428
|
|
222222222222/0/2\\ -0.1065002
|
|
222222222222/\2002 -0.1048511
|
|
222222222222202020 -0.0981561
|
|
222222222222200220 0.0981560
|
|
222222222222220/\0 -0.0886678
|
|
2222222222220/\2/\ 0.0743973
|
|
222222222222/0\2/\ -0.0715595
|
|
222222222222/0\/2\ -0.0564664
|
|
222222222222/\2/\0 -0.0564522
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00138067 -0.00297909 0.87016510
|
|
Singles 0.04998203 -0.11788298 -0.25575316
|
|
Pairs 0.17699999 -0.68725751 -1.49104034
|
|
Total 1.22836269 -0.80811959 -0.87662840
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.54948065
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.80516446
|
|
One electron energy -713.64915691
|
|
Two electron energy 278.34322889
|
|
Virial quotient -0.99836477
|
|
Correlation energy -0.87662840
|
|
!RSPT2 STATE 2.1 Energy -231.426109048997
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -231.290699461099
|
|
|
|
Correlation energy -0.91048572
|
|
!RSPT3 STATE 2.1 Energy -231.459966365325
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3684.54 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 169.71 50.81 51.79 6.21 60.78 0.01
|
|
REAL TIME * 184.26 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 32 conf 40 CSFs
|
|
N elec internal: 8595 conf 17737 CSFs
|
|
N-1 el internal: 9906 conf 36330 CSFs
|
|
N-2 el internal: 3833 conf 21953 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 )
|
|
Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.54948065
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 36330
|
|
|
|
Number of internal configurations: 3775
|
|
Number of singly external configurations: 1335708
|
|
Number of doubly external configurations: 3120858
|
|
Total number of contracted configurations: 4460341
|
|
Total number of uncontracted configurations: 221003871
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.37D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66189190
|
|
Zeroth-order valence energy: -12.14829875
|
|
Zeroth-order total energy: -102.93037167
|
|
First-order energy: -127.61910897
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3110251 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 499703 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.05043478 -0.01513043 -230.56461108 -0.01513043 -0.80621711 0.50D-01 0.18D+00 0.63
|
|
2 1 1 1.22852356 -0.87641529 -231.42589594 -0.86128485 0.00057787 0.54D-04 0.59D-04 1.67
|
|
3 1 1 1.22830058 -0.87660095 -231.42608160 -0.00018566 -0.00017230 0.34D-06 0.12D-06 2.70
|
|
4 1 1 1.22835343 -0.87661761 -231.42609826 -0.00001666 0.00000113 0.15D-08 0.13D-08 3.74
|
|
5 1 1 1.22835320 -0.87661754 -231.42609819 0.00000007 -0.00000055 0.19D-10 0.71D-11 4.78
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.22835320 -0.80811159 -231.35759223
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00297805 0.00137945
|
|
Space S -0.11787779 0.04997438
|
|
Space P -0.68725574 0.17699937
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.1%
|
|
S 16.5% 8.8%
|
|
P 0.4% 53.8% 4.8%
|
|
|
|
Initialization: 4.4%
|
|
Other: 5.2%
|
|
|
|
Total CPU: 4.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00137945 gnorms= 0.04997438 gnormp= 0.17699937 gnorm= 1.22835320
|
|
ecorri= -0.00297805 ecorrs= -0.11787779 ecorrp= -0.68725574 ecorr= -0.87661754
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222/0220\ 0.5569869
|
|
22222222222220/\02 -0.4524796
|
|
2222222222222/020\ -0.4225995
|
|
22222222222220/2\0 -0.3804034
|
|
2222222222220/220\ 0.1761276
|
|
22222222222220/\20 0.1388137
|
|
222222222222//\\02 0.1199335
|
|
222222222222//\2\0 0.1152226
|
|
222222222222/02/\\ 0.1065003
|
|
222222222222/2020\ -0.1048511
|
|
2222222222222/0/\\ -0.1007436
|
|
22222222222220/0\2 0.0886681
|
|
2222222222222/0\/\ -0.0761110
|
|
222222222222/02\/\ 0.0715597
|
|
2222222222220/2/\\ 0.0647607
|
|
222222222222/\/2\0 -0.0564522
|
|
2222222222222/200\ 0.0554343
|
|
22222222222202/\02 0.0534497
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00137945 -0.00297805 0.87015652
|
|
Singles 0.04997438 -0.11787779 -0.25574127
|
|
Pairs 0.17699937 -0.68725574 -1.49103280
|
|
Total 1.22835320 -0.80811158 -0.87661754
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.54948065
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.80506312
|
|
One electron energy -713.64895393
|
|
Two electron energy 278.34303677
|
|
Virial quotient -0.99836516
|
|
Correlation energy -0.87661754
|
|
!RSPT2 STATE 1.4 Energy -231.426098193291
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.4|H|1.4> -231.290717356935
|
|
|
|
Correlation energy -0.91050065
|
|
!RSPT3 STATE 1.4 Energy -231.459981299222
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3684.54 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 218.58 48.86 50.81 51.79 6.21 60.78 0.01
|
|
REAL TIME * 234.33 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -231.459981299222
|
|
|
|
RS3 RS3 RS3 MULTI
|
|
-231.45998130 -231.45996637 -231.76362162 -230.54948065
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|