1740 lines
74 KiB
Plaintext
1740 lines
74 KiB
Plaintext
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Working directory : /state/partition1/1195242/molpro.fFfhSBj3CD/
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Global scratch directory : /state/partition1/1195242/molpro.fFfhSBj3CD/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195242/molpro.fFfhSBj3CD/
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id : irsamc
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Nodes nprocs
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compute-14-3.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= 0.01 sec
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***,thiophene, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B1,2B1 calculation
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memory,2000,m
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file,2,thiophene_sa3cas7_avtz_b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.33342542 -0.09858421
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C 0.00000000 -2.33342542 -0.09858421
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C 0.00000000 1.34371718 -2.48297725
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C 0.00000000 -1.34371718 -2.48297725
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S 0.00000000 0.00000000 2.17250692
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H 0.00000000 4.29028016 0.44577296
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H 0.00000000 -4.29028016 0.44577296
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H 0.00000000 2.48760051 -4.16768392
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H 0.00000000 -2.48760051 -4.16768392}
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BASIS=AVTZ
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INT
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{MULTI
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occ,12,4,8,2
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closed,11,1,7,0
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wf,44,1,0
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wf,44,2,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,44,1,0}
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{RS3,shift=0.3
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wf,44,2,0}
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{RS3,shift=0.3
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wf,44,2,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,44,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,44,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,44,2,0
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state,1,2}
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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 * thiophene, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B1,2B1 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 22:42:26
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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 thiophene_sa3cas7_avtz_b1.wfu assigned. Implementation=df Size= 20.11 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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_EV = 0.03674932
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_ENULL = 0.00000000
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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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_AMU2AU = 1822.88839000
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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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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 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 = 44.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.34571566 -1.27206057 -1.87763080
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.28288442
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_HOMO = 1.40000000
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_EHOMO = -0.32520569
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_LUMO = 4.20000000
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_ELUMO = 0.12596422
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_ENERGY(1:3) = -551.42027613 -551.20786666 -551.20370584
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 202.70065094
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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 = 11-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/THIOPHENE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:56:30
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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) = 1.78919518 1.78919518 1.78919518
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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) = -3.66244872 -3.66244872 -3.66244872
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_TRDMX(1:3) = -0.01830365 0.36009976 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 0.56854790
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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 20.11 500 610 700 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 * 0.13 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.60 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 S S aug-cc-pVTZ selected for orbital group 2
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Library entry S P aug-cc-pVTZ selected for orbital group 2
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Library entry S D aug-cc-pVTZ selected for orbital group 2
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Library entry S F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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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 C2v
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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 2.333425420 -0.098584210
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2 C 6.00 0.000000000 -2.333425420 -0.098584210
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3 C 6.00 0.000000000 1.343717180 -2.482977250
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4 C 6.00 0.000000000 -1.343717180 -2.482977250
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5 S 16.00 0.000000000 0.000000000 2.172506920
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6 H 1.00 0.000000000 4.290280160 0.445772960
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7 H 1.00 0.000000000 -4.290280160 0.445772960
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8 H 1.00 0.000000000 2.487600510 -4.167683920
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9 H 1.00 0.000000000 -2.487600510 -4.167683920
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Bond lengths in Bohr (Angstrom)
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1-3 2.581637575 1-5 3.256183212 1-6 2.031158586 2-4 2.581637575 2-5 3.256183212
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( 1.366143772) ( 1.723097950) ( 1.074842836) ( 1.366143772) ( 1.723097950)
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2-7 2.031158586 3-4 2.687434360 3-8 2.036346149 4-9 2.036346149
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( 1.074842836) ( 1.422129019) ( 1.077587975) ( 1.077587975)
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Bond angles
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1-3-4 112.54224489 1-3-8 123.28200697 1-5-2 91.55120458 2-4-3 112.54224489
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2-4-9 123.28200697 3-1-5 111.68215282 3-1-6 128.08772995 3-4-9 124.17574813
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4-2-5 111.68215282 4-2-7 128.08772995 4-3-8 124.17574813 5-1-6 120.23011723
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5-2-7 120.23011723
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NUCLEAR CHARGE: 44
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NUMBER OF PRIMITIVE AOS: 460
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NUMBER OF SYMMETRY AOS: 407
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NUMBER OF CONTRACTIONS: 326 ( 113A1 + 58B1 + 104B2 + 51A2 )
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NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 8 ( 4A1 + 1B1 + 3B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 202.70065094
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Eigenvalues of metric
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1 0.148E-04 0.207E-04 0.299E-04 0.489E-04 0.679E-04 0.145E-03 0.341E-03 0.362E-03
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2 0.838E-03 0.213E-02 0.357E-02 0.412E-02 0.562E-02 0.775E-02 0.116E-01 0.134E-01
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3 0.463E-05 0.563E-05 0.107E-04 0.109E-04 0.205E-04 0.591E-04 0.887E-04 0.958E-04
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4 0.348E-03 0.124E-02 0.224E-02 0.262E-02 0.317E-02 0.438E-02 0.601E-02 0.698E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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2137.260 MB (compressed) written to integral file ( 61.4%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 363026605. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999177 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 435425678. AND WROTE 359884100. INTEGRALS IN 1034 RECORDS. CPU TIME: 6.73 SEC, REAL TIME: 9.12 SEC
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SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.10 SEC, REAL TIME: 5.43 SEC
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FILE SIZES: FILE 1: 2169.7 MBYTE, FILE 4: 4336.9 MBYTE, TOTAL: 6506.7 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 1805.70 500 700 610 900 950 970 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 20.11 500 610 700 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 * 31.36 31.24 0.01
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REAL TIME * 37.07 SEC
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DISK USED * 6.08 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: 19 ( 11 1 7 0 )
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Number of active orbitals: 7 ( 1 3 1 2 )
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Number of external orbitals: 300 ( 101 54 96 49 )
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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: 1
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Number of CSFs: 139 (317 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2
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Number of states: 2
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Number of CSFs: 115 (300 determinants, 1225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (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
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2315 ( 21 closed/active, 1837 closed/virtual, 0 active/active, 457 active/virtual )
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Total number of variables: 3232
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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 10 8 0 -551.27728287 -551.27728287 0.00000000 0.00000025 0.00000000 0.00000000 0.43E-05 5.56
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.52E-10)
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Final energy: -551.27728287
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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 5 1 s 1.00003
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2.1 2.00000 0.00000 1 1 s 0.99997
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3.1 2.00000 0.00000 3 1 s 1.00035
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4.1 2.00000 0.00000 5 2 s 0.99874
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5.1 2.00000 0.00000 5 1 pz 0.99807
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6.1 2.00000 0.00000 1 2 s 0.54154 3 2 s 0.53842 5 3 s 0.41922
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7.1 2.00000 0.00000 1 1 pz 0.28694 3 2 s -0.64227 5 3 s 0.63545
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8.1 2.00000 0.00000 1 2 s 0.55784 1 1 py 0.29903 3 1 pz 0.28472 3 1 py 0.35659
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5 3 s -0.42455 6 1 s 0.50745
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9.1 2.00000 0.00000 1 1 py -0.39439 3 1 pz 0.52778 6 1 s -0.37690 8 1 s -0.54275
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10.1 2.00000 0.00000 1 1 pz -0.38505 1 1 py -0.28522 3 1 py 0.78468 6 1 s -0.44555
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8 1 s 0.37121
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11.1 2.00000 0.00000 1 1 pz -0.36633 3 1 pz 0.32039 5 3 s 0.28852 5 2 pz 0.75785
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8 1 s -0.30734
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12.1 1.00000 0.00000 1 4 s -0.37500 1 5 s 1.47534 1 3 py -0.62593 1 4 py -1.29334
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1 3 d1- -0.26441 3 4 s -0.39019 3 5 s -2.14994 3 3 pz 0.26544
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3 3 py -0.27346 5 5 s -0.63355 5 6 s -2.19974 5 4 pz 0.31858
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5 5 pz 0.48851 6 3 s 1.24099 6 4 s 1.84272 8 3 s 0.68054
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8 4 s 0.31208
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1.2 2.00000 0.00000 5 1 px 0.99869
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2.2 1.00000 0.00000 1 1 px 0.47886 3 1 px 0.45019 5 2 px 0.50377
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3.2 1.00000 0.00000 3 1 px -0.58865 5 2 px 0.73870
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4.2 1.00000 0.00000 1 1 px 0.90350 3 1 px -0.52874 5 2 px -0.57380
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1.3 2.00000 0.00000 1 1 s 1.00036
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2.3 2.00000 0.00000 3 1 s 0.99980
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3.3 2.00000 0.00000 5 1 py 0.99528
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4.3 2.00000 0.00000 1 2 s 0.75286 1 4 s -0.25324 3 2 s 0.48468 6 1 s 0.29537
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5.3 2.00000 0.00000 1 2 s 0.32292 1 1 pz 0.41509 3 2 s -0.53858 5 2 py 0.31230
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6 1 s 0.36885 8 1 s -0.47595 8 3 s 0.31715
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6.3 2.00000 0.00000 1 4 s -0.25689 1 1 py -0.55794 1 1 pz -0.31300 3 1 pz 0.55317
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6 1 s -0.53601 8 1 s -0.50406 8 3 s 0.34117
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7.3 2.00000 0.00000 1 5 s -0.42791 1 1 py -0.42414 1 1 pz 0.41291 3 4 s 0.26156
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3 5 s 0.60679 3 1 pz -0.34588 5 2 py 0.58285 6 1 s -0.40215
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8 1 s 0.42197
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8.3 1.00000 0.00000 1 5 s 1.73596 1 3 py -0.43543 1 3 pz -0.45505 1 4 py -1.03023
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1 4 pz -1.61555 3 4 s -0.45218 3 5 s -0.28340 3 3 py -0.62660
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3 3 pz -0.49376 3 4 py -1.56421 3 4 pz -0.88833 3 3 d1- 0.42425
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5 4 py 0.31895 5 5 py 0.99542 6 4 s 2.55727 8 3 s 0.82126
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1.4 1.00000 0.00000 1 1 px 0.74293 3 1 px 0.46524
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2.4 1.00000 0.00000 1 1 px -0.64216 3 1 px 1.04057
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CI Coefficients of symmetry 1
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=============================
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0 220 0 20 0.95814332
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0 222 0 00 -0.15605634
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0 2ba 0 ab 0.06863507
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0 2ab 0 ba 0.06863507
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0 220 0 02 -0.06795946
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0 b2a 0 ab -0.06765380
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0 a2b 0 ba -0.06765380
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0 2ba 0 20 0.05891017
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0 2ab 0 20 -0.05891017
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0 202 0 20 -0.05688718
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0 200 0 22 -0.05589314
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0 a2a 0 bb 0.05529770
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0 b2b 0 aa 0.05529770
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Energy: -551.42027614
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CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
0 220 b a0 -0.31644540 0.58625493
|
|
0 220 a b0 0.31644540 -0.58625493
|
|
a 2b0 0 20 -0.58554231 -0.31400824
|
|
b 2a0 0 20 0.58554231 0.31400824
|
|
b 2a2 0 00 -0.08698464 -0.04685080
|
|
a 2b2 0 00 0.08698464 0.04685080
|
|
b aba 0 20 0.07768554 0.04403164
|
|
a bab 0 20 0.07768554 0.04403164
|
|
0 2ab a b0 0.04130719 -0.07528742
|
|
0 2ba b a0 0.04130719 -0.07528742
|
|
0 b2b a a0 -0.03923334 0.07284994
|
|
0 a2a b b0 -0.03923334 0.07284994
|
|
0 200 a 2b 0.03025178 -0.07140980
|
|
0 200 b 2a -0.03025178 0.07140980
|
|
a 2a0 0 bb 0.06076996 0.03941659
|
|
b 2b0 0 aa 0.06076996 0.03941659
|
|
0 ab0 b 2a -0.02806225 0.05336841
|
|
0 ba0 a 2b -0.02806225 0.05336841
|
|
a 2b0 0 ab -0.05293073 -0.02417056
|
|
b 2a0 0 ba -0.05293073 -0.02417056
|
|
a 2b0 0 02 0.05278653 0.02832685
|
|
b 2a0 0 02 -0.05278653 -0.02832685
|
|
0 202 b a0 0.02708798 -0.05239063
|
|
0 202 a b0 -0.02708798 0.05239063
|
|
|
|
Energy: -551.20786664 -551.20370584
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -551.420276140714
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 552.01105243
|
|
One electron energy -1160.91792049
|
|
Two electron energy 406.79699340
|
|
Virial ratio 1.99892977
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.34571477
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.87866175
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -551.207866638191
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 550.70484768
|
|
One electron energy -1153.06262727
|
|
Two electron energy 399.15410969
|
|
Virial ratio 2.00091341
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.27206731
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.23306082
|
|
|
|
Results for state 2.2
|
|
=====================
|
|
!MCSCF STATE 2.2 Energy -551.203705844984
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 550.88162439
|
|
One electron energy -1153.63678177
|
|
Two electron energy 399.73242498
|
|
Virial ratio 2.00058467
|
|
|
|
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -1.87764511
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.77218527
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.345714772776 au = -0.878661752191 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -1.272067305957 au = -3.233060823474 Debye
|
|
!MCSCF expec <2.2|DMZ|2.2> -1.877645114265 au = -4.772185269515 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> -0.018302309997 au = -0.046516785043 Debye
|
|
!MCSCF trans <1.1|DMX|2.2> 0.360099261632 au = 0.915221081379 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -92.06914 5 1 s 1.00003
|
|
2.1 2.00000 -11.32156 1 1 s 0.99997
|
|
3.1 2.00000 -11.29787 3 1 s 1.00034
|
|
4.1 2.00000 -9.06737 5 2 s 0.99874
|
|
5.1 2.00000 -6.74700 5 1 pz 0.99807
|
|
6.1 2.00000 -1.23733 1 2 s 0.54154 3 2 s 0.53842 5 3 s 0.41922
|
|
7.1 2.00000 -1.04840 1 1 pz 0.28694 3 2 s -0.64227 5 3 s 0.63545
|
|
8.1 2.00000 -0.82645 1 2 s 0.55784 1 1 py 0.29903 3 1 pz 0.28472 3 1 py 0.35659
|
|
5 3 s -0.42455 6 1 s 0.50745
|
|
9.1 2.00000 -0.75710 1 1 py -0.39439 3 1 pz 0.52778 6 1 s -0.37690 8 1 s -0.54275
|
|
10.1 2.00000 -0.61050 1 1 pz -0.38505 1 1 py -0.28522 3 1 py 0.78468 6 1 s -0.44555
|
|
8 1 s 0.37121
|
|
11.1 2.00000 -0.53873 1 1 pz -0.36633 3 1 pz 0.32039 5 3 s 0.28852 5 2 pz 0.75785
|
|
8 1 s -0.30734
|
|
12.1 0.33399 0.01084 1 4 s -0.37500 1 5 s 1.47534 1 3 py -0.62593 1 4 py -1.29334
|
|
1 3 d1- -0.26441 3 4 s -0.39019 3 5 s -2.14994 3 3 pz 0.26544
|
|
3 3 py -0.27346 5 5 s -0.63355 5 6 s -2.19974 5 4 pz 0.31858
|
|
5 5 pz 0.48851 6 3 s 1.24099 6 4 s 1.84272 8 3 s 0.68054
|
|
8 4 s 0.31208
|
|
1.2 2.00000 -6.74701 5 1 px 0.99869
|
|
2.2 1.94835 -0.56291 1 1 px 0.47356 3 1 px 0.44715 5 2 px 0.51426
|
|
3.2 1.62040 -0.35685 3 1 px -0.58312 5 2 px 0.74424
|
|
4.2 0.09684 0.09867 1 1 px 0.90521 3 1 px -0.53738 5 2 px -0.55709
|
|
1.3 2.00000 -11.32158 1 1 s 1.00036
|
|
2.3 2.00000 -11.29683 3 1 s 0.99980
|
|
3.3 2.00000 -6.74753 5 1 py 0.99528
|
|
4.3 2.00000 -1.04488 1 2 s 0.75286 1 4 s -0.25324 3 2 s 0.48468 6 1 s 0.29537
|
|
5.3 2.00000 -0.80899 1 2 s 0.32292 1 1 pz 0.41509 3 2 s -0.53858 5 2 py 0.31230
|
|
6 1 s 0.36885 8 1 s -0.47595 8 3 s 0.31715
|
|
6.3 2.00000 -0.63432 1 4 s -0.25689 1 1 py -0.55794 1 1 pz -0.31300 3 1 pz 0.55317
|
|
6 1 s -0.53601 8 1 s -0.50406 8 3 s 0.34117
|
|
7.3 2.00000 -0.58826 1 5 s -0.42791 1 1 py -0.42414 1 1 pz 0.41291 3 4 s 0.26156
|
|
3 5 s 0.60679 3 1 pz -0.34588 5 2 py 0.58285 6 1 s -0.40215
|
|
8 1 s 0.42197
|
|
8.3 0.33269 0.02570 1 5 s 1.73596 1 3 py -0.43543 1 3 pz -0.45505 1 4 py -1.03023
|
|
1 4 pz -1.61555 3 4 s -0.45218 3 5 s -0.28340 3 3 py -0.62660
|
|
3 3 pz -0.49376 3 4 py -1.56421 3 4 pz -0.88833 3 3 d1- 0.42425
|
|
5 4 py 0.31895 5 5 py 0.99542 6 4 s 2.55727 8 3 s 0.82126
|
|
1.4 1.60138 -0.33174 1 1 px 0.74601 3 1 px 0.46024
|
|
2.4 0.06633 0.21794 1 1 px -0.63858 3 1 px 1.04279
|
|
|
|
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
|
|
=============================
|
|
|
|
0 220 0 20 0.96000231
|
|
0 222 0 00 -0.15605634
|
|
0 2ba 0 ab 0.06963711
|
|
0 2ab 0 ba 0.06963711
|
|
0 220 0 02 -0.06811758
|
|
0 a2b 0 ba -0.06699767
|
|
0 b2a 0 ab -0.06699767
|
|
0 202 0 20 -0.05898748
|
|
0 200 0 22 -0.05678229
|
|
0 b2b 0 aa 0.05520175
|
|
0 a2a 0 bb 0.05520175
|
|
|
|
Energy: -551.42027614
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
a 2b0 0 20 -0.58588802 -0.31398500
|
|
b 2a0 0 20 0.58588802 0.31398500
|
|
0 220 a b0 0.31547682 -0.58380550
|
|
0 220 b a0 -0.31547682 0.58380550
|
|
b 2a2 0 00 -0.08767802 -0.04671764
|
|
a 2b2 0 00 0.08767802 0.04671764
|
|
0 2ab a b0 0.04762877 -0.08703532
|
|
0 2ba b a0 0.04762877 -0.08703532
|
|
a bab 0 20 0.07789508 0.04345299
|
|
b aba 0 20 0.07789508 0.04345299
|
|
0 b2b a a0 -0.03969023 0.07313934
|
|
0 a2a b b0 -0.03969023 0.07313934
|
|
0 200 a 2b 0.03058997 -0.07199593
|
|
0 200 b 2a -0.03058997 0.07199593
|
|
a 2a0 0 bb 0.06088933 0.03943573
|
|
b 2b0 0 aa 0.06088933 0.03943573
|
|
0 2ba a b0 -0.01061630 0.05793398
|
|
0 2ab b a0 -0.01061630 0.05793398
|
|
a 2b0 0 ab -0.05670076 -0.02610787
|
|
b 2a0 0 ba -0.05670076 -0.02610787
|
|
0 a2b a b0 0.02821692 -0.05299804
|
|
0 b2a b a0 0.02821692 -0.05299804
|
|
a 2b0 0 02 0.05258701 0.02832069
|
|
b 2a0 0 02 -0.05258701 -0.02832069
|
|
0 ba0 a 2b -0.02770108 0.05250179
|
|
0 ab0 b 2a -0.02770108 0.05250179
|
|
|
|
Energy: -551.20786664 -551.20370584
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1916.79 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 40.84 9.48 31.24 0.01
|
|
REAL TIME * 47.47 SEC
|
|
DISK USED * 6.08 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)
|
|
|
|
|
|
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: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 104 conf 139 CSFs
|
|
N elec internal: 23922 conf 61740 CSFs
|
|
N-1 el internal: 23086 conf 95035 CSFs
|
|
N-2 el internal: 8421 conf 47566 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 1 3 1 2 )
|
|
Number of external orbitals: 300 ( 101 54 96 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.00 sec, npass= 1 Memory used: 4.53 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42027614
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 95035
|
|
|
|
Number of internal configurations: 15795
|
|
Number of singly external configurations: 6830845
|
|
Number of doubly external configurations: 3308033
|
|
Total number of contracted configurations: 10154673
|
|
Total number of uncontracted configurations: 580090702
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23912019
|
|
Zeroth-order valence energy: -16.36030031
|
|
Zeroth-order total energy: -456.89876956
|
|
First-order energy: -94.52150658
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 8213984 words, CPU-Time: 0.18 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 935196 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 1.06368466 -0.01910540 -551.43938154 -0.01910540 -0.73372598 0.64D-01 0.17D+00 7.21
|
|
2 1 1 1.23058189 -0.78038932 -552.20066546 -0.76128392 0.00514738 0.67D-03 0.69D-03 15.33
|
|
3 1 1 1.21788457 -0.77895287 -552.19922901 0.00143645 -0.00111942 0.12D-04 0.80D-05 23.43
|
|
4 1 1 1.21881979 -0.77926214 -552.19953828 -0.00030927 0.00011415 0.27D-06 0.15D-06 31.55
|
|
5 1 1 1.21873857 -0.77923826 -552.19951440 0.00002388 -0.00001595 0.59D-08 0.32D-08 39.64
|
|
6 1 1 1.21874887 -0.77924137 -552.19951751 -0.00000311 0.00000206 0.15D-09 0.75D-10 47.75
|
|
7 1 1 1.21874758 -0.77924098 -552.19951712 0.00000039 -0.00000029 0.36D-11 0.18D-11 55.85
|
|
8 1 1 1.21874777 -0.77924103 -552.19951717 -0.00000006 0.00000004 0.93D-13 0.46D-13 63.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.21874777 -0.71361670 -552.13389284
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00441760 0.00244439
|
|
Space S -0.12646048 0.05695314
|
|
Space P -0.58273862 0.15935024
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 10.3% 6.2%
|
|
P 0.1% 69.8% 1.4%
|
|
|
|
Initialization: 7.2%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 63.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00244439 gnorms= 0.05695314 gnormp= 0.15935024 gnorm= 1.21874777
|
|
ecorri= -0.00441760 ecorrs= -0.12646048 ecorrp= -0.58273862 ecorr= -0.77924103
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222202202222020 0.9600024
|
|
22222202222222000 -0.1560563
|
|
22222202/\22220/\ -0.1184966
|
|
2222220/2/22220\\ 0.0956125
|
|
2222220/2\22220/\ 0.0787931
|
|
22222202202222002 -0.0681174
|
|
2222220/\02222022 -0.0600645
|
|
22222202022222020 -0.0589871
|
|
22222202002222022 -0.0567826
|
|
22222202/\2222020 -0.0553685
|
|
|
|
|
|
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 0.00244439 -0.00441760 0.76959333
|
|
Singles 0.05695314 -0.12646047 -0.27617961
|
|
Pairs 0.15935024 -0.58273862 -1.27265475
|
|
Total 1.21874777 -0.71361669 -0.77924103
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42027614
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.93966756
|
|
One electron energy -1159.36815621
|
|
Two electron energy 404.46798809
|
|
Virial quotient -1.00047079
|
|
Correlation energy -0.77924103
|
|
!RSPT2 STATE 1.1 Energy -552.199517174403
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.33409638
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.84913267
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.078780473253
|
|
|
|
Correlation energy -0.80255066
|
|
!RSPT3 STATE 1.1 Energy -552.222826804471
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1916.79 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 276.89 236.05 9.48 31.24 0.01
|
|
REAL TIME * 287.63 SEC
|
|
DISK USED * 6.08 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)
|
|
|
|
|
|
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: 2 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 81 conf 115 CSFs
|
|
N elec internal: 23042 conf 60410 CSFs
|
|
N-1 el internal: 20546 conf 93035 CSFs
|
|
N-2 el internal: 6915 conf 46105 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 1 3 1 2 )
|
|
Number of external orbitals: 300 ( 101 54 96 49 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.20786664
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 93035
|
|
|
|
Number of internal configurations: 15165
|
|
Number of singly external configurations: 6743805
|
|
Number of doubly external configurations: 3308033
|
|
Total number of contracted configurations: 10067003
|
|
Total number of uncontracted configurations: 562004340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23912019
|
|
Zeroth-order valence energy: -19.40395588
|
|
Zeroth-order total energy: -459.94242512
|
|
First-order energy: -91.26544151
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7771524 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 915407 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 1.06460666 -0.01938200 -551.22724864 -0.01938200 -0.68107047 0.65D-01 0.15D+00 4.33
|
|
2 1 1 1.21800315 -0.75851960 -551.96638624 -0.73913760 -0.00100725 0.12D-03 0.19D-03 12.41
|
|
3 1 1 1.22271657 -0.76062471 -551.96849135 -0.00210511 -0.00037164 0.20D-05 0.52D-06 20.48
|
|
4 1 1 1.22294339 -0.76069664 -551.96856328 -0.00007193 -0.00001256 0.20D-07 0.16D-07 28.55
|
|
5 1 1 1.22295747 -0.76070091 -551.96856755 -0.00000427 -0.00000259 0.72D-09 0.18D-09 36.69
|
|
6 1 1 1.22295892 -0.76070134 -551.96856798 -0.00000043 -0.00000019 0.13D-10 0.87D-11 44.71
|
|
7 1 1 1.22295912 -0.76070140 -551.96856804 -0.00000006 -0.00000003 0.52D-12 0.15D-12 52.76
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22295912 -0.69381367 -551.90168031
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00567143 0.00325768
|
|
Space S -0.13480010 0.06587943
|
|
Space P -0.55334214 0.15382201
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.3%
|
|
S 10.6% 6.6%
|
|
P 0.2% 72.3% 1.4%
|
|
|
|
Initialization: 0.9%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 52.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00325768 gnorms= 0.06587943 gnormp= 0.15382201 gnorm= 1.22295912
|
|
ecorri= -0.00567143 ecorrs= -0.13480010 ecorrp= -0.55334214 ecorr= -0.76070140
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2\02222020 0.8285679
|
|
22222202202222/\0 -0.4461570
|
|
222222/2\22222000 -0.1239944
|
|
222222/\/\2222020 -0.1147778
|
|
222222/2/022220\\ -0.1054633
|
|
222222//\/22220\\ -0.0780768
|
|
222222/2\02222002 -0.0743693
|
|
222222//\\2222020 0.0710353
|
|
2222220/2/2222\\0 0.0687456
|
|
222222/\2022220/\ -0.0644144
|
|
22222202//2222\\0 0.0641076
|
|
222222/20\22220/\ -0.0594717
|
|
222222/22\2222000 0.0585606
|
|
22222202/\2222/\0 -0.0582459
|
|
222222/\//22220\\ -0.0547214
|
|
222222//\\22220/\ -0.0530615
|
|
222222/0\22222020 -0.0528408
|
|
222222/2\022220/\ 0.0525123
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00325768 -0.00567143 0.74826499
|
|
Singles 0.06587943 -0.13480009 -0.29559124
|
|
Pairs 0.15382201 -0.55334212 -1.21337515
|
|
Total 1.22295912 -0.69381365 -0.76070140
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.20786664
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.38052137
|
|
One electron energy -1153.35796912
|
|
Two electron energy 398.68875014
|
|
Virial quotient -1.00106650
|
|
Correlation energy -0.76070140
|
|
!RSPT2 STATE 1.2 Energy -551.968568041108
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.27060564
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.22934587
|
|
|
|
!RSPT expec <1.2|H|1.2> -551.844237991179
|
|
|
|
Correlation energy -0.77825616
|
|
!RSPT3 STATE 1.2 Energy -551.986122797092
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1916.79 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 495.51 218.61 236.05 9.48 31.24 0.01
|
|
REAL TIME * 509.05 SEC
|
|
DISK USED * 6.08 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)
|
|
|
|
|
|
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: 2 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 81 conf 115 CSFs
|
|
N elec internal: 23042 conf 60410 CSFs
|
|
N-1 el internal: 20546 conf 93035 CSFs
|
|
N-2 el internal: 6915 conf 46105 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 1 3 1 2 )
|
|
Number of external orbitals: 300 ( 101 54 96 49 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -551.20370584
|
|
1 -551.20786664
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 93035
|
|
|
|
Number of internal configurations: 15165
|
|
Number of singly external configurations: 6743805
|
|
Number of doubly external configurations: 3308033
|
|
Total number of contracted configurations: 10067003
|
|
Total number of uncontracted configurations: 562004340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23912019
|
|
Zeroth-order valence energy: -19.35739788
|
|
Zeroth-order total energy: -459.89586713
|
|
First-order energy: -91.30783872
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7771524 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 915407 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 1.06611244 -0.01983373 -551.22353958 -0.01983373 -0.68705944 0.66D-01 0.15D+00 5.79
|
|
2 1 2 1.22144406 -0.76519293 -551.96889877 -0.74535919 -0.00086426 0.13D-03 0.17D-03 13.87
|
|
3 1 2 1.22585356 -0.76719106 -551.97089690 -0.00199813 -0.00038708 0.20D-05 0.50D-06 21.94
|
|
4 1 2 1.22605661 -0.76725594 -551.97096179 -0.00006488 -0.00001318 0.20D-07 0.18D-07 30.07
|
|
5 1 2 1.22606940 -0.76725983 -551.97096568 -0.00000389 -0.00000281 0.83D-09 0.23D-09 38.13
|
|
6 1 2 1.22607074 -0.76726023 -551.97096608 -0.00000040 -0.00000021 0.20D-10 0.12D-10 46.16
|
|
7 1 2 1.22607094 -0.76726029 -551.97096613 -0.00000006 -0.00000004 0.85D-12 0.27D-12 54.19
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22607094 -0.69943901 -551.90314485
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00563868 0.00326683
|
|
Space S -0.13662831 0.06699713
|
|
Space P -0.55717202 0.15580697
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.8%
|
|
S 10.3% 6.4%
|
|
P 0.1% 70.3% 1.4%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 54.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00326683 gnorms= 0.06699713 gnormp= 0.15580697 gnorm= 1.22607094
|
|
ecorri= -0.00563868 ecorrs= -0.13662831 ecorrp= -0.55717202 ecorr= -0.76726029
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222202202222/\0 0.8256257
|
|
222222/2\02222020 0.4440418
|
|
22222202/\2222/\0 0.1449691
|
|
2222220/2/2222\\0 -0.1266810
|
|
22222202002222/2\ 0.1018178
|
|
2222220/\02222/2\ 0.0741500
|
|
22222202/\2222/0\ -0.0727353
|
|
22222202022222/\0 -0.0701369
|
|
222222/2/022220\\ -0.0683047
|
|
222222/2\22222000 -0.0660684
|
|
222222/\/\2222020 -0.0636022
|
|
22222202002222/\2 -0.0633086
|
|
222222/\202222020 0.0607107
|
|
22222202202222/0\ -0.0587955
|
|
2222220/\02222/\2 -0.0578067
|
|
2222220//02222\2\ 0.0534403
|
|
22222200222222/\0 -0.0527668
|
|
22222202//2222\\0 -0.0504051
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00326683 -0.00563868 0.75488938
|
|
Singles 0.06699713 -0.13662830 -0.29975300
|
|
Pairs 0.15580697 -0.55717200 -1.22239667
|
|
Total 1.22607094 -0.69943898 -0.76726029
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.20370584
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.46097872
|
|
One electron energy -1153.77929283
|
|
Two electron energy 399.10767576
|
|
Virial quotient -1.00092479
|
|
Correlation energy -0.76726029
|
|
!RSPT2 STATE 2.2 Energy -551.970966134534
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -1.85598684
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.71713903
|
|
|
|
!RSPT expec <2.2|H|2.2> -551.843158254028
|
|
|
|
Correlation energy -0.78401402
|
|
!RSPT3 STATE 2.2 Energy -551.987719869773
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1916.79 500 700 610 900 950 970 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 20.12 500 610 700 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 * 716.05 220.54 218.61 236.05 9.48 31.24 0.01
|
|
REAL TIME * 732.47 SEC
|
|
DISK USED * 6.08 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: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 104 conf 139 CSFs
|
|
N elec internal: 23922 conf 61740 CSFs
|
|
N-1 el internal: 23086 conf 95035 CSFs
|
|
N-2 el internal: 8421 conf 47566 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 1 3 1 2 )
|
|
Number of external orbitals: 300 ( 101 54 96 49 )
|
|
|
|
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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42027614
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 95035
|
|
|
|
Number of internal configurations: 15795
|
|
Number of singly external configurations: 6830845
|
|
Number of doubly external configurations: 3308033
|
|
Total number of contracted configurations: 10154673
|
|
Total number of uncontracted configurations: 580090702
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23912019
|
|
Zeroth-order valence energy: -9.93544955
|
|
Zeroth-order total energy: -450.47391879
|
|
First-order energy: -100.94635735
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 8213984 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 935196 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 1.05806222 -0.01741866 -551.43769481 -0.01741866 -0.72856777 0.58D-01 0.17D+00 3.11
|
|
2 1 1 1.22557616 -0.77479083 -552.19506697 -0.75737216 0.00457452 0.45D-03 0.63D-03 11.26
|
|
3 1 1 1.21307815 -0.77319545 -552.19347159 0.00159538 -0.00098309 0.70D-05 0.59D-05 19.41
|
|
4 1 1 1.21395299 -0.77347976 -552.19375590 -0.00028431 0.00009171 0.11D-06 0.93D-07 27.56
|
|
5 1 1 1.21388385 -0.77345929 -552.19373543 0.00002047 -0.00001215 0.22D-08 0.16D-08 35.67
|
|
6 1 1 1.21389168 -0.77346168 -552.19373782 -0.00000239 0.00000143 0.42D-10 0.32D-10 43.78
|
|
7 1 1 1.21389083 -0.77346142 -552.19373756 0.00000026 -0.00000019 0.92D-12 0.66D-12 51.89
|
|
8 1 1 1.21389094 -0.77346145 -552.19373759 -0.00000003 0.00000002 0.20D-13 0.15D-13 59.99
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.21389094 -0.70929417 -552.12957031
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00428754 0.00227549
|
|
Space S -0.12298962 0.05281556
|
|
Space P -0.58201701 0.15879989
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 11.0% 6.7%
|
|
P 0.2% 74.6% 1.5%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 60.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00227549 gnorms= 0.05281556 gnormp= 0.15879989 gnorm= 1.21389094
|
|
ecorri= -0.00428754 ecorrs= -0.12298962 ecorrp= -0.58201701 ecorr= -0.77346145
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222202202222020 0.9600024
|
|
22222202222222000 -0.1560563
|
|
22222202/\22220/\ -0.1184966
|
|
2222220/2/22220\\ 0.0956125
|
|
2222220/2\22220/\ 0.0787931
|
|
22222202202222002 -0.0681174
|
|
2222220/\02222022 -0.0600645
|
|
22222202022222020 -0.0589871
|
|
22222202002222022 -0.0567826
|
|
22222202/\2222020 -0.0553685
|
|
|
|
|
|
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 0.00227549 -0.00428754 0.76411061
|
|
Singles 0.05281556 -0.12298962 -0.26823209
|
|
Pairs 0.15879989 -0.58201701 -1.26933998
|
|
Total 1.21389094 -0.70929417 -0.77346145
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42027614
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 552.00866669
|
|
One electron energy -1159.57802288
|
|
Two electron energy 404.68363434
|
|
Virial quotient -1.00033527
|
|
Correlation energy -0.77346145
|
|
!RSPT2 STATE 1.1 Energy -552.193737593836
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.33063151
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.84032642
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.080945729150
|
|
|
|
Correlation energy -0.80198082
|
|
!RSPT3 STATE 1.1 Energy -552.222256956757
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1916.79 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 948.61 232.56 220.54 218.61 236.05 9.48 31.24 0.01
|
|
REAL TIME * 968.18 SEC
|
|
DISK USED * 6.08 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: 2 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 81 conf 115 CSFs
|
|
N elec internal: 23042 conf 60410 CSFs
|
|
N-1 el internal: 20546 conf 93035 CSFs
|
|
N-2 el internal: 6915 conf 46105 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 1 3 1 2 )
|
|
Number of external orbitals: 300 ( 101 54 96 49 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.20786664
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 93035
|
|
|
|
Number of internal configurations: 15165
|
|
Number of singly external configurations: 6743805
|
|
Number of doubly external configurations: 3308033
|
|
Total number of contracted configurations: 10067003
|
|
Total number of uncontracted configurations: 562004340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23912019
|
|
Zeroth-order valence energy: -13.31467447
|
|
Zeroth-order total energy: -453.85314372
|
|
First-order energy: -97.35472292
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7771524 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 915407 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 1.05499133 -0.01649740 -551.22436404 -0.01649740 -0.66952839 0.55D-01 0.15D+00 4.29
|
|
2 1 1 1.20417038 -0.74227201 -551.95013865 -0.72577461 -0.00083389 0.73D-04 0.16D-03 12.36
|
|
3 1 1 1.20857230 -0.74420027 -551.95206691 -0.00192826 -0.00031875 0.89D-06 0.34D-06 20.43
|
|
4 1 1 1.20876141 -0.74425965 -551.95212629 -0.00005938 -0.00000939 0.39D-08 0.55D-08 28.49
|
|
5 1 1 1.20876992 -0.74426223 -551.95212886 -0.00000258 -0.00000177 0.82D-10 0.36D-10 36.54
|
|
6 1 1 1.20877063 -0.74426243 -551.95212907 -0.00000021 -0.00000010 0.71D-12 0.80D-12 44.59
|
|
7 1 1 1.20877069 -0.74426245 -551.95212909 -0.00000002 -0.00000001 0.18D-13 0.85D-14 52.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20877069 -0.68163125 -551.88949788
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00528578 0.00274983
|
|
Space S -0.12700162 0.05582502
|
|
Space P -0.54934385 0.15019585
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.3%
|
|
S 10.5% 6.6%
|
|
P 0.2% 72.4% 1.4%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 52.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00274983 gnorms= 0.05582502 gnormp= 0.15019585 gnorm= 1.20877069
|
|
ecorri= -0.00528578 ecorrs= -0.12700162 ecorrp= -0.54934385 ecorr= -0.74426245
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2\02222020 0.8285679
|
|
22222202202222/\0 -0.4461570
|
|
222222/2\22222000 -0.1239944
|
|
222222/\/\2222020 -0.1147778
|
|
222222/2/022220\\ -0.1054633
|
|
222222//\/22220\\ -0.0780768
|
|
222222/2\02222002 -0.0743693
|
|
222222//\\2222020 0.0710353
|
|
2222220/2/2222\\0 0.0687456
|
|
222222/\2022220/\ -0.0644144
|
|
22222202//2222\\0 0.0641076
|
|
222222/20\22220/\ -0.0594717
|
|
222222/22\2222000 0.0585606
|
|
22222202/\2222/\0 -0.0582459
|
|
222222/\//22220\\ -0.0547214
|
|
222222//\\22220/\ -0.0530615
|
|
222222/0\22222020 -0.0528408
|
|
222222/2\022220/\ 0.0525123
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00274983 -0.00528578 0.73271951
|
|
Singles 0.05582502 -0.12700162 -0.27734214
|
|
Pairs 0.15019585 -0.54934383 -1.19963982
|
|
Total 1.20877069 -0.68163123 -0.74426245
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.20786664
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.33407434
|
|
One electron energy -1153.26587377
|
|
Two electron energy 398.61309373
|
|
Virial quotient -1.00112102
|
|
Correlation energy -0.74426245
|
|
!RSPT2 STATE 1.2 Energy -551.952129089983
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.30127394
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.30729181
|
|
|
|
!RSPT expec <1.2|H|1.2> -551.849275073222
|
|
|
|
Correlation energy -0.77531572
|
|
!RSPT3 STATE 1.2 Energy -551.983182356287
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1916.79 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1167.47 218.86 232.56 220.54 218.61 236.05 9.48 31.24 0.01
|
|
REAL TIME * 1189.91 SEC
|
|
DISK USED * 6.08 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: 2 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 81 conf 115 CSFs
|
|
N elec internal: 23042 conf 60410 CSFs
|
|
N-1 el internal: 20546 conf 93035 CSFs
|
|
N-2 el internal: 6915 conf 46105 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 1 3 1 2 )
|
|
Number of external orbitals: 300 ( 101 54 96 49 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -551.20370584
|
|
1 -551.20786664
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 93035
|
|
|
|
Number of internal configurations: 15165
|
|
Number of singly external configurations: 6743805
|
|
Number of doubly external configurations: 3308033
|
|
Total number of contracted configurations: 10067003
|
|
Total number of uncontracted configurations: 562004340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23912019
|
|
Zeroth-order valence energy: -13.26517525
|
|
Zeroth-order total energy: -453.80364450
|
|
First-order energy: -97.40006135
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7771524 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 915407 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 1.05584577 -0.01675373 -551.22045958 -0.01675373 -0.67460390 0.56D-01 0.15D+00 5.81
|
|
2 1 2 1.20679809 -0.74785998 -551.95156583 -0.73110625 -0.00078024 0.87D-04 0.14D-03 13.89
|
|
3 1 2 1.21093675 -0.74968981 -551.95339565 -0.00182983 -0.00032863 0.95D-06 0.31D-06 21.95
|
|
4 1 2 1.21110711 -0.74974359 -551.95344944 -0.00005379 -0.00001050 0.50D-08 0.55D-08 30.02
|
|
5 1 2 1.21111482 -0.74974593 -551.95345178 -0.00000234 -0.00000187 0.10D-09 0.42D-10 38.08
|
|
6 1 2 1.21111552 -0.74974614 -551.95345198 -0.00000020 -0.00000012 0.11D-11 0.92D-12 46.11
|
|
7 1 2 1.21111558 -0.74974616 -551.95345200 -0.00000002 -0.00000001 0.26D-13 0.12D-13 54.15
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.21111558 -0.68641148 -551.89011733
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00519268 0.00266718
|
|
Space S -0.12836404 0.05658427
|
|
Space P -0.55285477 0.15186413
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.9%
|
|
S 10.2% 6.4%
|
|
P 0.1% 70.3% 1.4%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 54.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00266718 gnorms= 0.05658427 gnormp= 0.15186413 gnorm= 1.21111558
|
|
ecorri= -0.00519268 ecorrs= -0.12836404 ecorrp= -0.55285477 ecorr= -0.74974616
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222202202222/\0 0.8256257
|
|
222222/2\02222020 0.4440418
|
|
22222202/\2222/\0 0.1449691
|
|
2222220/2/2222\\0 -0.1266810
|
|
22222202002222/2\ 0.1018178
|
|
2222220/\02222/2\ 0.0741500
|
|
22222202/\2222/0\ -0.0727353
|
|
22222202022222/\0 -0.0701369
|
|
222222/2/022220\\ -0.0683047
|
|
222222/2\22222000 -0.0660684
|
|
222222/\/\2222020 -0.0636022
|
|
22222202002222/\2 -0.0633086
|
|
222222/\202222020 0.0607107
|
|
22222202202222/0\ -0.0587955
|
|
2222220/\02222/\2 -0.0578067
|
|
2222220//02222\2\ 0.0534403
|
|
22222200222222/\0 -0.0527668
|
|
22222202//2222\\0 -0.0504051
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00266718 -0.00519268 0.73840253
|
|
Singles 0.05658427 -0.12836404 -0.28041618
|
|
Pairs 0.15186413 -0.55285475 -1.20773250
|
|
Total 1.21111558 -0.68641146 -0.74974616
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.20370584
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.43257457
|
|
One electron energy -1153.71552351
|
|
Two electron energy 399.06142057
|
|
Virial quotient -1.00094459
|
|
Correlation energy -0.74974616
|
|
!RSPT2 STATE 2.2 Energy -551.953452000701
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -1.86163387
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.73149142
|
|
|
|
!RSPT expec <2.2|H|2.2> -551.848509344740
|
|
|
|
Correlation energy -0.78093157
|
|
!RSPT3 STATE 2.2 Energy -551.984637411495
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1916.79 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1388.08 220.61 218.86 232.56 220.54 218.61 236.05 9.48 31.24 0.01
|
|
REAL TIME * 1413.35 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -551.984637411495
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-551.98463741 -551.98318236 -552.22225696 -551.98771987 -551.98612280 -552.22282680 -551.20370584
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
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