1285 lines
54 KiB
Plaintext
1285 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195238/molpro.iqX9U9Gn27/
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Global scratch directory : /state/partition1/1195238/molpro.iqX9U9Gn27/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195238/molpro.iqX9U9Gn27/
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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= 0.00 sec
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***,thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation
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memory,2000,m
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file,2,thiophene_sa2cas6_avtz_3b1.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,11,4,8,2
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closed,11,1,7,0
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wf,44,1,0
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wf,44,2,2
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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,44,2,2}
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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,44,2,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 22:31:41
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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_sa2cas6_avtz_3b1.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) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.14868556 -2.49974206
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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(1:2) = -551.42603204 -551.21058890
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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(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 2.03532017 2.03532017
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -3.66244872 -3.66244872
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -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 20.11 500 610 700 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 * 0.12 0.01
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REAL TIME * 0.19 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: 6.72 SEC, REAL TIME: 9.15 SEC
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SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.11 SEC, REAL TIME: 5.49 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 * 31.30 31.18 0.01
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REAL TIME * 37.21 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: 6 ( 0 3 1 2 )
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Number of external orbitals: 301 ( 102 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: 56 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 48 (60 determinants, 225 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: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2214 ( 10 closed/active, 1848 closed/virtual, 0 active/active, 356 active/virtual )
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Total number of variables: 2378
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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 -551.31831047 -551.31831047 -0.00000000 0.00000047 0.00000000 0.00000000 0.28E-05 4.78
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-09)
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Final energy: -551.31831047
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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 0.99990
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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 0.99871
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5.1 2.00000 0.00000 5 1 pz 0.99771
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6.1 2.00000 0.00000 1 2 s 0.54578 3 2 s 0.56184 5 3 s 0.37949
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7.1 2.00000 0.00000 1 1 pz 0.28540 3 2 s -0.62427 5 3 s 0.62290 8 1 s -0.25309
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8.1 2.00000 0.00000 1 2 s 0.53760 1 1 py 0.32895 3 1 pz 0.25530 3 1 py 0.35868
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5 3 s -0.41883 6 1 s 0.53105
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9.1 2.00000 0.00000 1 1 py -0.36795 3 1 pz 0.54712 6 1 s -0.35056 8 1 s -0.55560
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8 3 s 0.25601
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10.1 2.00000 0.00000 1 1 pz -0.36999 1 1 py -0.28479 3 1 py 0.78669 6 1 s -0.44851
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8 1 s 0.37814
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11.1 2.00000 0.00000 1 1 pz -0.37651 3 1 pz 0.29997 5 3 s 0.31265 5 2 pz 0.73239
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8 1 s -0.28542
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1.2 2.00000 0.00000 5 1 px 0.99901
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2.2 1.00000 0.00000 1 1 px 0.45184 3 1 px 0.28612 5 2 px 0.65557
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3.2 1.00000 0.00000 3 1 px -0.68964 5 2 px 0.55494
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4.2 1.00000 0.00000 1 1 px 0.88085 3 1 px -0.50301 5 2 px -0.55542
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1.3 2.00000 0.00000 1 1 s 1.00030
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2.3 2.00000 0.00000 3 1 s 0.99982
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3.3 2.00000 0.00000 5 1 py 0.99569
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4.3 2.00000 0.00000 1 2 s 0.74722 1 4 s -0.25578 3 2 s 0.48750 6 1 s 0.30091
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5.3 2.00000 0.00000 1 2 s 0.33635 1 1 pz 0.40226 3 2 s -0.53114 5 2 py 0.28343
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6 1 s 0.39112 8 1 s -0.48704 8 3 s 0.30292
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6.3 2.00000 0.00000 1 4 s -0.25957 1 1 py -0.54417 1 1 pz -0.31643 3 1 pz 0.55581
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6 1 s -0.52922 8 1 s -0.51289 8 3 s 0.34787
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7.3 2.00000 0.00000 1 5 s -0.44429 1 1 py -0.43322 1 1 pz 0.43132 3 4 s 0.25267
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3 5 s 0.61779 3 1 pz -0.32845 5 2 py 0.57180 6 1 s -0.39380
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8 1 s 0.40243
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8.3 1.00000 0.00000 1 2 s -0.37562 1 4 s -0.25360 1 1 pz -0.34775 1 3 pz -0.39283
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1 4 pz -1.01941 3 4 s -0.56896 3 3 py -0.30497 3 3 pz -0.42356
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3 4 py -0.81982 3 4 pz -0.67077 3 3 d1- 0.38175 5 2 py 0.43687
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5 4 py 0.50806 5 5 py 1.16975 6 4 s 0.86171 8 3 s 0.59677
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1.4 1.00000 0.00000 1 1 px 0.74756 3 1 px 0.44568
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2.4 1.00000 0.00000 1 1 px -0.59070 3 1 px 1.07219
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CI Coefficients of symmetry 1
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=============================
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220 0 20 0.94947618
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222 0 00 -0.16300510
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2ab 0 20 -0.09350906
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2ba 0 20 0.09350906
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2ba 0 ab 0.08623023
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2ab 0 ba 0.08623023
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200 0 22 -0.07519444
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220 0 02 -0.06429572
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202 0 20 -0.05345408
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2ab 0 ab -0.05125163
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2ba 0 ba -0.05125163
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Energy: -551.42603205
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CI Coefficients of symmetry 2
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=============================
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220 a a0 0.93838486
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a2a a b0 0.13809887
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200 a 2a 0.13269331
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b2a a a0 -0.11582219
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2ba a a0 -0.11276174
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200 a a2 -0.10065524
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2ab a a0 0.08411783
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022 a a0 -0.07683914
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202 a a0 -0.06509798
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2ab a 0a -0.06170173
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2ba a 0a 0.06034021
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aa0 a 2b -0.05026604
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Energy: -551.21058889
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -551.426032054702
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Nuclear energy 202.70065094
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Kinetic energy 551.53656948
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One electron energy -1159.66917126
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Two electron energy 405.54248826
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Virial ratio 1.99979958
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.14868534
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.37789568
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -551.210588890022
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.13957473
|
|
One electron energy -1156.39452939
|
|
Two electron energy 402.48328955
|
|
Virial ratio 2.00012885
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.49973893
|
|
Dipole moment /Debye 0.00000000 0.00000000 -6.35328646
|
|
|
|
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> -0.148685339002 au = -0.377895683900 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -2.499738927315 au = -6.353286462886 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -91.99627 5 1 s 1.00003
|
|
2.1 2.00000 -11.27975 1 1 s 0.99990
|
|
3.1 2.00000 -11.25613 3 1 s 1.00035
|
|
4.1 2.00000 -8.99390 5 2 s 0.99871
|
|
5.1 2.00000 -6.67417 5 1 pz 0.99771
|
|
6.1 2.00000 -1.19117 1 2 s 0.54578 3 2 s 0.56184 5 3 s 0.37949
|
|
7.1 2.00000 -0.99914 1 1 pz 0.28540 3 2 s -0.62427 5 3 s 0.62290 8 1 s -0.25309
|
|
8.1 2.00000 -0.78706 1 2 s 0.53760 1 1 py 0.32895 3 1 pz 0.25530 3 1 py 0.35868
|
|
5 3 s -0.41883 6 1 s 0.53105
|
|
9.1 2.00000 -0.71735 1 1 py -0.36795 3 1 pz 0.54712 6 1 s -0.35056 8 1 s -0.55560
|
|
8 3 s 0.25601
|
|
10.1 2.00000 -0.57283 1 1 pz -0.36999 1 1 py -0.28479 3 1 py 0.78669 6 1 s -0.44851
|
|
8 1 s 0.37814
|
|
11.1 2.00000 -0.48310 1 1 pz -0.37651 3 1 pz 0.29997 5 3 s 0.31265 5 2 pz 0.73239
|
|
8 1 s -0.28542
|
|
1.2 2.00000 -6.67401 5 1 px 0.99901
|
|
2.2 1.95417 -0.52303 1 1 px 0.46351 3 1 px 0.47139 5 2 px 0.47918
|
|
3.2 1.91757 -0.34784 3 1 px -0.57511 5 2 px 0.72374
|
|
4.2 0.10682 0.12916 1 1 px 0.88460 3 1 px -0.50747 5 2 px -0.54112
|
|
1.3 2.00000 -11.27977 1 1 s 1.00030
|
|
2.3 2.00000 -11.25507 3 1 s 0.99982
|
|
3.3 2.00000 -6.67441 5 1 py 0.99569
|
|
4.3 2.00000 -1.00596 1 2 s 0.74722 1 4 s -0.25578 3 2 s 0.48750 6 1 s 0.30091
|
|
5.3 2.00000 -0.76969 1 2 s 0.33635 1 1 pz 0.40226 3 2 s -0.53114 5 2 py 0.28343
|
|
6 1 s 0.39112 8 1 s -0.48704 8 3 s 0.30292
|
|
6.3 2.00000 -0.59842 1 4 s -0.25957 1 1 py -0.54417 1 1 pz -0.31643 3 1 pz 0.55581
|
|
6 1 s -0.52922 8 1 s -0.51289 8 3 s 0.34787
|
|
7.3 2.00000 -0.54512 1 5 s -0.44429 1 1 py -0.43322 1 1 pz 0.43132 3 4 s 0.25267
|
|
3 5 s 0.61779 3 1 pz -0.32845 5 2 py 0.57180 6 1 s -0.39380
|
|
8 1 s 0.40243
|
|
8.3 0.50015 0.07723 1 2 s -0.37562 1 4 s -0.25360 1 1 pz -0.34775 1 3 pz -0.39283
|
|
1 4 pz -1.01941 3 4 s -0.56896 3 3 py -0.30497 3 3 pz -0.42356
|
|
3 4 py -0.81982 3 4 pz -0.67077 3 3 d1- 0.38175 5 2 py 0.43687
|
|
5 4 py 0.50806 5 5 py 1.16975 6 4 s 0.86171 8 3 s 0.59677
|
|
1.4 1.45740 -0.27421 1 1 px 0.74155 3 1 px 0.45650
|
|
2.4 0.06390 0.25435 1 1 px -0.59823 3 1 px 1.06763
|
|
|
|
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
|
|
=============================
|
|
|
|
220 0 20 0.95253953
|
|
222 0 00 -0.16300510
|
|
2ba 0 20 0.08811532
|
|
2ab 0 20 -0.08811532
|
|
a2b 0 ba -0.07034010
|
|
b2a 0 ab -0.07034010
|
|
2ba 0 ab 0.06845967
|
|
2ab 0 ba 0.06845967
|
|
220 0 02 -0.06472130
|
|
b2b 0 aa 0.05470933
|
|
a2a 0 bb 0.05470933
|
|
200 0 22 -0.05279269
|
|
|
|
Energy: -551.42603205
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
220 a a0 0.93419221
|
|
2ba a a0 -0.15487048
|
|
a2a a b0 0.11967228
|
|
200 a 2a 0.10801417
|
|
2ab a a0 0.09039783
|
|
ab0 a 2a 0.08941078
|
|
b2a a a0 -0.08830620
|
|
2aa a b0 0.08101744
|
|
202 a a0 -0.07856810
|
|
200 a a2 -0.07570233
|
|
2ba a 0a 0.06421500
|
|
022 a a0 -0.05966596
|
|
ab0 a a2 -0.05343716
|
|
2ab a 0a -0.05318077
|
|
aa0 a 2b -0.05058776
|
|
|
|
Energy: -551.21058889
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.40 500 700 610 900 950 970 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 * 39.68 8.37 31.18 0.01
|
|
REAL TIME * 46.47 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.89 sec, npass= 1 Memory used: 4.06 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42603205
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1555780
|
|
Number of doubly external configurations: 2942313
|
|
Total number of contracted configurations: 4501685
|
|
Total number of uncontracted configurations: 194882403
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23909560
|
|
Zeroth-order valence energy: -16.80372746
|
|
Zeroth-order total energy: -457.34217211
|
|
First-order energy: -94.08385994
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.06072516 -0.01821755 -551.44424960 -0.01821755 -0.71039273 0.61D-01 0.16D+00 4.62
|
|
2 1 1 1.22049796 -0.77301645 -552.19904850 -0.75479890 0.00321146 0.35D-03 0.28D-03 6.29
|
|
3 1 1 1.21596737 -0.77287146 -552.19890351 0.00014499 -0.00071458 0.36D-05 0.15D-05 7.95
|
|
4 1 1 1.21625032 -0.77296520 -552.19899725 -0.00009374 0.00003700 0.38D-07 0.22D-07 9.61
|
|
5 1 1 1.21624065 -0.77296236 -552.19899441 0.00000284 -0.00000574 0.60D-09 0.21D-09 11.26
|
|
6 1 1 1.21624233 -0.77296287 -552.19899493 -0.00000051 0.00000041 0.85D-11 0.44D-11 12.92
|
|
7 1 1 1.21624226 -0.77296284 -552.19899490 0.00000003 -0.00000006 0.17D-12 0.52D-13 14.57
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21624226 -0.70809017 -552.13412222
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00872393 0.00502194
|
|
Space S -0.13177743 0.05721660
|
|
Space P -0.56758880 0.15400371
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 7.5% 3.8%
|
|
P 0.2% 52.2% 3.2%
|
|
|
|
Initialization: 29.0%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 14.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00502194 gnorms= 0.05721660 gnormp= 0.15400371 gnorm= 1.21624226
|
|
ecorri= -0.00872393 ecorrs= -0.13177743 ecorrp= -0.56758880 ecorr= -0.77296284
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9525396
|
|
2222222222222000 -0.1630051
|
|
2222222/\2222020 -0.1246137
|
|
2222222/\22220/\ -0.1162852
|
|
222222/2/22220\\ 0.0947595
|
|
222222/2\22220/\ 0.0859707
|
|
2222222202222002 -0.0647213
|
|
222222/\02222022 -0.0611813
|
|
2222222002222022 -0.0527931
|
|
|
|
|
|
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 0.00502194 -0.00872393 0.75391647
|
|
Singles 0.05721660 -0.13177744 -0.28770082
|
|
Pairs 0.15400371 -0.56758880 -1.23917849
|
|
Total 1.21624226 -0.70809017 -0.77296284
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42603205
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.79200150
|
|
One electron energy -1158.90832588
|
|
Two electron energy 404.00868004
|
|
Virial quotient -1.00073758
|
|
Correlation energy -0.77296284
|
|
!RSPT2 STATE 1.1 Energy -552.198994899382
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.26693776
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.67844366
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.080789755721
|
|
|
|
Correlation energy -0.79634400
|
|
!RSPT3 STATE 1.1 Energy -552.222376054807
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.40 500 700 610 900 950 970 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 * 88.24 48.56 8.37 31.18 0.01
|
|
REAL TIME * 96.73 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 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.21058889
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4420
|
|
Number of singly external configurations: 2241310
|
|
Number of doubly external configurations: 2929694
|
|
Total number of contracted configurations: 5175424
|
|
Total number of uncontracted configurations: 334223500
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23909560
|
|
Zeroth-order valence energy: -18.02109782
|
|
Zeroth-order total energy: -458.55954247
|
|
First-order energy: -92.65104642
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 479200 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 1.06779853 -0.02033956 -551.23092845 -0.02033956 -0.70057286 0.68D-01 0.16D+00 0.69
|
|
2 1 1 1.22752789 -0.77947176 -551.99006065 -0.75913220 -0.00013504 0.22D-03 0.17D-03 2.98
|
|
3 1 1 1.23053077 -0.78113158 -551.99172047 -0.00165982 -0.00047032 0.28D-05 0.62D-06 5.27
|
|
4 1 1 1.23071187 -0.78119094 -551.99177983 -0.00005936 -0.00000680 0.85D-07 0.18D-07 7.56
|
|
5 1 1 1.23072128 -0.78119384 -551.99178273 -0.00000290 -0.00000372 0.19D-08 0.35D-09 9.85
|
|
6 1 1 1.23072246 -0.78119419 -551.99178308 -0.00000035 -0.00000010 0.16D-09 0.18D-10 12.13
|
|
7 1 1 1.23072267 -0.78119425 -551.99178314 -0.00000006 -0.00000006 0.37D-11 0.62D-12 14.41
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23072267 -0.71197745 -551.92256634
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00723290 0.00453968
|
|
Space S -0.14080055 0.06770511
|
|
Space P -0.56394400 0.15847788
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 8.9% 9.2%
|
|
P 0.2% 72.2% 3.3%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 14.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00453968 gnorms= 0.06770511 gnormp= 0.15847788 gnorm= 1.23072267
|
|
ecorri= -0.00723290 ecorrs= -0.14080055 ecorrp= -0.56394400 ecorr= -0.78119425
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222//0 0.9341922
|
|
2222222/\2222//0 0.1734307
|
|
222222/2/2222/\0 0.1381856
|
|
2222222002222/2/ 0.1080143
|
|
222222/\02222/2/ 0.0935843
|
|
2222222//2222/\0 0.0935512
|
|
2222222/\2222/0/ -0.0830114
|
|
2222222022222//0 -0.0785683
|
|
2222222002222//2 -0.0757020
|
|
222222/\02222//2 -0.0684839
|
|
2222220222222//0 -0.0596657
|
|
222222//02222/2\ -0.0584139
|
|
|
|
|
|
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 0.00453968 -0.00723290 0.76532210
|
|
Singles 0.06770511 -0.14080055 -0.30897771
|
|
Pairs 0.15847788 -0.56394398 -1.23753864
|
|
Total 1.23072267 -0.71197743 -0.78119425
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.21058889
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.68075203
|
|
One electron energy -1156.40324892
|
|
Two electron energy 401.71081484
|
|
Virial quotient -1.00056379
|
|
Correlation energy -0.78119425
|
|
!RSPT2 STATE 1.2 Energy -551.991783143126
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.38102444
|
|
Dipole moment /Debye 0.00000000 0.00000000 -6.05156410
|
|
|
|
!RSPT expec <1.2|H|1.2> -551.857229417748
|
|
|
|
Correlation energy -0.79583517
|
|
!RSPT3 STATE 1.2 Energy -552.006424062106
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.40 500 700 610 900 950 970 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 * 147.31 59.06 48.56 8.37 31.18 0.01
|
|
REAL TIME * 157.30 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 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 -551.42603205
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1555780
|
|
Number of doubly external configurations: 2942313
|
|
Total number of contracted configurations: 4501685
|
|
Total number of uncontracted configurations: 194882403
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23909560
|
|
Zeroth-order valence energy: -10.38660756
|
|
Zeroth-order total energy: -450.92505221
|
|
First-order energy: -100.50097984
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05698236 -0.01709471 -551.44312676 -0.01709471 -0.70613844 0.57D-01 0.16D+00 0.57
|
|
2 1 1 1.21634946 -0.76787930 -552.19391136 -0.75078459 0.00287154 0.26D-03 0.26D-03 2.23
|
|
3 1 1 1.21189496 -0.76765870 -552.19369076 0.00022060 -0.00065699 0.27D-05 0.12D-05 3.89
|
|
4 1 1 1.21215443 -0.76774386 -552.19377591 -0.00008516 0.00003047 0.21D-07 0.17D-07 5.55
|
|
5 1 1 1.21214628 -0.76774143 -552.19377349 0.00000243 -0.00000483 0.33D-09 0.13D-09 7.21
|
|
6 1 1 1.21214764 -0.76774188 -552.19377393 -0.00000044 0.00000031 0.35D-11 0.25D-11 8.86
|
|
7 1 1 1.21214759 -0.76774186 -552.19377392 0.00000002 -0.00000004 0.65D-13 0.26D-13 10.51
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21214759 -0.70409758 -552.13012964
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00848895 0.00471779
|
|
Space S -0.12902163 0.05420629
|
|
Space P -0.56658700 0.15322352
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 11.0% 5.5%
|
|
P 0.3% 72.0% 4.4%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 10.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00471779 gnorms= 0.05420629 gnormp= 0.15322352 gnorm= 1.21214759
|
|
ecorri= -0.00848895 ecorrs= -0.12902163 ecorrp= -0.56658700 ecorr= -0.76774186
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9525396
|
|
2222222222222000 -0.1630051
|
|
2222222/\2222020 -0.1246137
|
|
2222222/\22220/\ -0.1162852
|
|
222222/2/22220\\ 0.0947595
|
|
222222/2\22220/\ 0.0859707
|
|
2222222202222002 -0.0647213
|
|
222222/\02222022 -0.0611813
|
|
2222222002222022 -0.0527931
|
|
|
|
|
|
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 0.00471779 -0.00848895 0.74922931
|
|
Singles 0.05420629 -0.12902163 -0.28136813
|
|
Pairs 0.15322352 -0.56658700 -1.23560305
|
|
Total 1.21214759 -0.70409759 -0.76774186
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42603205
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.80989540
|
|
One electron energy -1158.97812015
|
|
Two electron energy 404.08369529
|
|
Virial quotient -1.00069567
|
|
Correlation energy -0.76774186
|
|
!RSPT2 STATE 1.1 Energy -552.193773916670
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.23888368
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.60714199
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.082703464602
|
|
|
|
Correlation energy -0.79598268
|
|
!RSPT3 STATE 1.1 Energy -552.222014732686
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.40 500 700 610 900 950 970 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 * 191.83 44.52 59.06 48.56 8.37 31.18 0.01
|
|
REAL TIME * 203.18 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 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.21058889
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4420
|
|
Number of singly external configurations: 2241310
|
|
Number of doubly external configurations: 2929694
|
|
Total number of contracted configurations: 5175424
|
|
Total number of uncontracted configurations: 334223500
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23909560
|
|
Zeroth-order valence energy: -11.85413848
|
|
Zeroth-order total energy: -452.39258313
|
|
First-order energy: -98.81800576
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 479200 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 1.05791914 -0.01737574 -551.22796463 -0.01737574 -0.68799187 0.58D-01 0.15D+00 0.68
|
|
2 1 1 1.21312023 -0.76209421 -551.97268310 -0.74471847 -0.00026007 0.14D-03 0.14D-03 2.96
|
|
3 1 1 1.21594829 -0.76358845 -551.97417734 -0.00149424 -0.00039415 0.13D-05 0.35D-06 5.25
|
|
4 1 1 1.21610456 -0.76363867 -551.97422756 -0.00005022 -0.00000787 0.10D-07 0.69D-08 7.54
|
|
5 1 1 1.21611014 -0.76364037 -551.97422926 -0.00000170 -0.00000243 0.21D-09 0.56D-10 9.84
|
|
6 1 1 1.21611090 -0.76364060 -551.97422949 -0.00000023 -0.00000011 0.32D-11 0.17D-11 12.12
|
|
7 1 1 1.21611097 -0.76364062 -551.97422951 -0.00000002 -0.00000002 0.85D-13 0.23D-13 14.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21611097 -0.69880733 -551.90939622
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00648778 0.00349059
|
|
Space S -0.13287367 0.05815727
|
|
Space P -0.55944588 0.15446311
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 9.0% 9.2%
|
|
P 0.2% 72.3% 3.4%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 14.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00349059 gnorms= 0.05815727 gnormp= 0.15446311 gnorm= 1.21611097
|
|
ecorri= -0.00648778 ecorrs= -0.13287367 ecorrp= -0.55944588 ecorr= -0.76364062
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222//0 0.9341922
|
|
2222222/\2222//0 0.1734307
|
|
222222/2/2222/\0 0.1381856
|
|
2222222002222/2/ 0.1080143
|
|
222222/\02222/2/ 0.0935843
|
|
2222222//2222/\0 0.0935512
|
|
2222222/\2222/0/ -0.0830114
|
|
2222222022222//0 -0.0785683
|
|
2222222002222//2 -0.0757020
|
|
222222/\02222//2 -0.0684839
|
|
2222220222222//0 -0.0596657
|
|
222222//02222/2\ -0.0584139
|
|
|
|
|
|
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 0.00349059 -0.00648778 0.74946121
|
|
Singles 0.05815727 -0.13287367 -0.29040260
|
|
Pairs 0.15446311 -0.55944586 -1.22269923
|
|
Total 1.21611097 -0.69880731 -0.76364062
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.21058889
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.65920244
|
|
One electron energy -1156.36492758
|
|
Two electron energy 401.69004712
|
|
Virial quotient -1.00057105
|
|
Correlation energy -0.76364062
|
|
!RSPT2 STATE 1.2 Energy -551.974229509897
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.40734870
|
|
Dipole moment /Debye 0.00000000 0.00000000 -6.11846931
|
|
|
|
!RSPT expec <1.2|H|1.2> -551.862700160255
|
|
|
|
Correlation energy -0.79303968
|
|
!RSPT3 STATE 1.2 Energy -552.003628566687
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.40 500 700 610 900 950 970 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 * 251.06 59.23 44.52 59.06 48.56 8.37 31.18 0.01
|
|
REAL TIME * 263.89 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -552.003628566687
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-552.00362857 -552.22201473 -552.00642406 -552.22237605 -551.21058889
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|