1285 lines
54 KiB
Plaintext
1285 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195233/molpro.yixTaAZCqf/
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Global scratch directory : /state/partition1/1195233/molpro.yixTaAZCqf/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195233/molpro.yixTaAZCqf/
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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 1A1,1A2 calculation
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memory,2000,m
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file,2,thiophene_sa2cas6_avtz_a2.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,12,4,7,2
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closed,11,1,7,0
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wf,44,1,0
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wf,44,4,0
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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,44,4,0}
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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,44,4,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 1A1,1A2 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 22:10:12
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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_a2.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) = -0.38653190 0.68369354
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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) = -551.42404800 -551.21469412
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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) = 1.78688096 1.78688096
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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 * 0.13 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: 6.75 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: 5.46 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 * 31.28 31.16 0.01
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REAL TIME * 37.02 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 ( 1 3 0 2 )
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Number of external orbitals: 301 ( 101 54 97 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=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 36 (96 determinants, 400 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: 2219 ( 14 closed/active, 1844 closed/virtual, 0 active/active, 361 active/virtual )
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Total number of variables: 2419
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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 8 8 0 -551.31937106 -551.31937106 -0.00000000 0.00000088 0.00000000 0.00000000 0.53E-05 4.59
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-09)
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Final energy: -551.31937106
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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 1.00024
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3.1 2.00000 0.00000 3 1 s 1.00062
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4.1 2.00000 0.00000 5 2 s 0.99859
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5.1 2.00000 0.00000 5 1 pz 0.99763
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6.1 2.00000 0.00000 1 2 s 0.55008 3 2 s 0.53964 5 3 s 0.40593
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7.1 2.00000 0.00000 1 1 pz 0.29367 3 2 s -0.63787 5 3 s 0.62776
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8.1 2.00000 0.00000 1 2 s 0.54972 1 1 py 0.33170 3 1 py 0.35420 5 3 s -0.41099
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6 1 s 0.53776
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9.1 2.00000 0.00000 1 1 py -0.38192 3 1 pz 0.54543 6 1 s -0.35484 8 1 s -0.54471
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10.1 2.00000 0.00000 1 1 pz -0.38372 1 1 py -0.27000 3 1 py 0.79253 6 1 s -0.43108
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8 1 s 0.37659
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11.1 2.00000 0.00000 1 1 pz -0.36941 3 1 pz 0.31474 5 3 s 0.28983 5 2 pz 0.74458
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8 1 s -0.30780
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12.1 1.00000 0.00000 1 4 s -0.62999 1 3 py -0.53863 1 4 py -0.69332 3 4 s -0.43755
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3 5 s -1.38250 3 3 pz 0.35163 5 5 s -0.37950 5 6 s -1.03681
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6 3 s 1.13973 6 4 s 1.39380 8 3 s 0.79399 8 4 s 0.87371
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1.2 2.00000 0.00000 5 1 px 0.99922
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2.2 1.00000 0.00000 1 1 px 0.35260 5 2 px 0.83828
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3.2 1.00000 0.00000 1 1 px -0.31838 3 1 px -0.73453 5 2 px 0.29443
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4.2 1.00000 0.00000 1 1 px 0.91714 3 1 px -0.54445 5 2 px -0.48682
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1.3 2.00000 0.00000 1 1 s 1.00062
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2.3 2.00000 0.00000 3 1 s 1.00007
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3.3 2.00000 0.00000 5 1 py 0.99459
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4.3 2.00000 0.00000 1 2 s 0.75849 1 4 s -0.25697 3 2 s 0.47748 6 1 s 0.30409
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5.3 2.00000 0.00000 1 2 s 0.31485 1 1 pz 0.42535 3 2 s -0.54096 5 2 py 0.29602
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6 1 s 0.38421 8 1 s -0.46682 8 3 s 0.31456
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6.3 2.00000 0.00000 1 4 s -0.25513 1 1 py -0.57933 1 1 pz -0.27817 3 1 pz 0.53195
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6 1 s -0.54905 6 3 s 0.25513 8 1 s -0.48968 8 3 s 0.33558
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7.3 2.00000 0.00000 1 5 s -0.42433 1 1 py -0.39431 1 1 pz 0.44098 3 4 s 0.27496
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3 5 s 0.61153 3 1 pz -0.37448 5 2 py 0.56247 6 1 s -0.36690
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8 1 s 0.45027
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1.4 1.00000 0.00000 1 1 px 0.75700 3 1 px 0.44031
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2.4 1.00000 0.00000 1 1 px -0.60858 3 1 px 1.06327
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CI Coefficients of symmetry 1
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=============================
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0 220 20 0.95700383
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0 222 00 -0.16183870
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0 2ab ba 0.09736791
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0 2ba ab 0.09736791
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0 200 22 -0.09115412
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0 220 02 -0.06660760
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0 202 20 -0.05989613
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Energy: -551.42404799
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CI Coefficients of symmetry 4
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=============================
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b 220 a0 0.67630089
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a 220 b0 -0.67630089
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a b2b a0 0.08268435
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b a2a b0 0.08268435
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b 200 2a 0.07979307
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a 200 2b -0.07979307
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b 200 a2 -0.07243072
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a 200 b2 0.07243072
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a a2b b0 -0.07163725
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b b2a a0 -0.07163725
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a 202 b0 0.05016232
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b 202 a0 -0.05016232
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a 2ba 0b -0.05007118
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b 2ab 0a -0.05007118
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Energy: -551.21469413
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -551.424047990008
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Nuclear energy 202.70065094
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Kinetic energy 551.79485919
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One electron energy -1160.39173240
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Two electron energy 406.26703346
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Virial ratio 1.99932799
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.38653279
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Dipole moment /Debye 0.00000000 0.00000000 -0.98240401
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Results for state 1.4
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=====================
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!MCSCF STATE 1.4 Energy -551.214694125826
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 550.64996404
|
|
One electron energy -1152.91454440
|
|
Two electron energy 398.99919934
|
|
Virial ratio 2.00102557
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.68373240
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.73776059
|
|
|
|
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> -0.386532791512 au = -0.982404012250 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> 0.683732399313 au = 1.737760591446 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -92.03427 5 1 s 1.00003
|
|
2.1 2.00000 -11.31926 1 1 s 1.00024
|
|
3.1 2.00000 -11.28155 3 1 s 1.00062
|
|
4.1 2.00000 -9.03456 5 2 s 0.99859
|
|
5.1 2.00000 -6.71470 5 1 pz 0.99763
|
|
6.1 2.00000 -1.22274 1 2 s 0.55008 3 2 s 0.53964 5 3 s 0.40593
|
|
7.1 2.00000 -1.03191 1 1 pz 0.29367 3 2 s -0.63787 5 3 s 0.62776
|
|
8.1 2.00000 -0.81638 1 2 s 0.54972 1 1 py 0.33170 3 1 py 0.35420 5 3 s -0.41099
|
|
6 1 s 0.53776
|
|
9.1 2.00000 -0.74389 1 1 py -0.38192 3 1 pz 0.54543 6 1 s -0.35484 8 1 s -0.54471
|
|
10.1 2.00000 -0.59810 1 1 pz -0.38372 1 1 py -0.27000 3 1 py 0.79253 6 1 s -0.43108
|
|
8 1 s 0.37659
|
|
11.1 2.00000 -0.52072 1 1 pz -0.36941 3 1 pz 0.31474 5 3 s 0.28983 5 2 pz 0.74458
|
|
8 1 s -0.30780
|
|
12.1 0.50001 0.00636 1 4 s -0.62999 1 3 py -0.53863 1 4 py -0.69332 3 4 s -0.43755
|
|
3 5 s -1.38250 3 3 pz 0.35163 5 5 s -0.37950 5 6 s -1.03681
|
|
6 3 s 1.13973 6 4 s 1.39380 8 3 s 0.79399 8 4 s 0.87371
|
|
1.2 2.00000 -6.71407 5 1 px 0.99922
|
|
2.2 1.95992 -0.55382 1 1 px 0.46430 3 1 px 0.43689 5 2 px 0.53209
|
|
3.2 1.94501 -0.38241 3 1 px -0.58893 5 2 px 0.71819
|
|
4.2 0.08215 0.11022 1 1 px 0.91967 3 1 px -0.54671 5 2 px -0.47695
|
|
1.3 2.00000 -11.31928 1 1 s 1.00062
|
|
2.3 2.00000 -11.28049 3 1 s 1.00007
|
|
3.3 2.00000 -6.71526 5 1 py 0.99459
|
|
4.3 2.00000 -1.03475 1 2 s 0.75849 1 4 s -0.25697 3 2 s 0.47748 6 1 s 0.30409
|
|
5.3 2.00000 -0.79733 1 2 s 0.31485 1 1 pz 0.42535 3 2 s -0.54096 5 2 py 0.29602
|
|
6 1 s 0.38421 8 1 s -0.46682 8 3 s 0.31456
|
|
6.3 2.00000 -0.62495 1 4 s -0.25513 1 1 py -0.57933 1 1 pz -0.27817 3 1 pz 0.53195
|
|
6 1 s -0.54905 6 3 s 0.25513 8 1 s -0.48968 8 3 s 0.33558
|
|
7.3 2.00000 -0.57535 1 5 s -0.42433 1 1 py -0.39431 1 1 pz 0.44098 3 4 s 0.27496
|
|
3 5 s 0.61153 3 1 pz -0.37448 5 2 py 0.56247 6 1 s -0.36690
|
|
8 1 s 0.45027
|
|
1.4 1.45296 -0.30092 1 1 px 0.75278 3 1 px 0.44764
|
|
2.4 0.05995 0.23314 1 1 px -0.61378 3 1 px 1.06020
|
|
|
|
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 20 0.95834639
|
|
0 222 00 -0.16183870
|
|
0 2ab ba 0.07261627
|
|
0 2ba ab 0.07261627
|
|
0 220 02 -0.06706307
|
|
0 b2a ab -0.06600456
|
|
0 a2b ba -0.06600456
|
|
0 200 22 -0.05830329
|
|
0 a2a bb 0.05451327
|
|
0 b2b aa 0.05451327
|
|
0 202 20 -0.05285602
|
|
|
|
Energy: -551.42404799
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
b 220 a0 0.67506987
|
|
a 220 b0 -0.67506987
|
|
b a2a b0 0.08585698
|
|
a b2b a0 0.08585698
|
|
b 200 2a 0.07121372
|
|
a 200 2b -0.07121372
|
|
b b2a a0 -0.06011743
|
|
a a2b b0 -0.06011743
|
|
b 202 a0 -0.05473407
|
|
a 202 b0 0.05473407
|
|
b 2ba a0 -0.05229240
|
|
a 2ab b0 -0.05229240
|
|
a 220 0b 0.05228621
|
|
b 220 0a -0.05228621
|
|
a ba0 2b 0.05219564
|
|
b ab0 2a 0.05219564
|
|
|
|
Energy: -551.21469413
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 39.31 8.03 31.16 0.01
|
|
REAL TIME * 45.91 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)
|
|
|
|
|
|
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 ( 1 3 0 2 )
|
|
Number of external orbitals: 301 ( 101 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.84 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 -551.42404799
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3598
|
|
Number of singly external configurations: 1556463
|
|
Number of doubly external configurations: 2942415
|
|
Total number of contracted configurations: 4502476
|
|
Total number of uncontracted configurations: 194880740
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23901328
|
|
Zeroth-order valence energy: -16.51995017
|
|
Zeroth-order total energy: -457.05831251
|
|
First-order energy: -94.36573548
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05555123 -0.01666537 -551.44071336 -0.01666537 -0.72545362 0.56D-01 0.17D+00 4.57
|
|
2 1 1 1.22534898 -0.77510310 -552.19915109 -0.75843774 0.00358350 0.48D-03 0.48D-03 6.08
|
|
3 1 1 1.21551383 -0.77390471 -552.19795270 0.00119839 -0.00089297 0.73D-05 0.41D-05 7.59
|
|
4 1 1 1.21615174 -0.77411352 -552.19816151 -0.00020881 0.00007433 0.12D-06 0.70D-07 9.09
|
|
5 1 1 1.21610804 -0.77410067 -552.19814866 0.00001286 -0.00001050 0.24D-08 0.12D-08 10.59
|
|
6 1 1 1.21611355 -0.77410232 -552.19815031 -0.00000166 0.00000117 0.50D-10 0.26D-10 12.08
|
|
7 1 1 1.21611296 -0.77410215 -552.19815014 0.00000018 -0.00000016 0.11D-11 0.56D-12 13.58
|
|
8 1 1 1.21611304 -0.77410217 -552.19815016 -0.00000002 0.00000002 0.26D-13 0.13D-13 15.08
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.21611304 -0.70926826 -552.13331625
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00268521 0.00130721
|
|
Space S -0.11471715 0.05104077
|
|
Space P -0.59186590 0.16376507
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 8.7% 4.7%
|
|
P 0.3% 50.7% 3.8%
|
|
|
|
Initialization: 27.6%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 15.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00130721 gnorms= 0.05104077 gnormp= 0.16376507 gnorm= 1.21611304
|
|
ecorri= -0.00268521 ecorrs= -0.11471715 ecorrp= -0.59186590 ecorr= -0.77410217
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220220222220 0.9583464
|
|
2222220222222200 -0.1618386
|
|
22222202/\2222/\ -0.1223578
|
|
2222220/2/2222\\ 0.0944198
|
|
2222220/2\2222/\ 0.0774956
|
|
2222220220222202 -0.0670630
|
|
2222220/\0222222 -0.0591119
|
|
2222220200222222 -0.0583036
|
|
22222202/\222220 -0.0569965
|
|
2222220202222220 -0.0528557
|
|
|
|
|
|
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 0.00130721 -0.00268521 0.76824084
|
|
Singles 0.05104077 -0.11471714 -0.25040678
|
|
Pairs 0.16376507 -0.59186590 -1.29193623
|
|
Total 1.21611304 -0.70926825 -0.77410217
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42404799
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.87079257
|
|
One electron energy -1159.17964458
|
|
Two electron energy 404.28084347
|
|
Virial quotient -1.00059318
|
|
Correlation energy -0.77410217
|
|
!RSPT2 STATE 1.1 Energy -552.198150160770
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36874176
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.93718669
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.080401588109
|
|
|
|
Correlation energy -0.79820016
|
|
!RSPT3 STATE 1.1 Energy -552.222248154093
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 89.26 49.95 8.03 31.16 0.01
|
|
REAL TIME * 97.70 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: 4 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 24 conf 36 CSFs
|
|
N elec internal: 5471 conf 11445 CSFs
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
|
N-2 el internal: 2074 conf 14504 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 ( 1 3 0 2 )
|
|
Number of external orbitals: 301 ( 101 54 97 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.21469413
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 19620
|
|
|
|
Number of internal configurations: 2830
|
|
Number of singly external configurations: 1295316
|
|
Number of doubly external configurations: 2929801
|
|
Total number of contracted configurations: 4227947
|
|
Total number of uncontracted configurations: 176121974
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23901328
|
|
Zeroth-order valence energy: -19.85698963
|
|
Zeroth-order total energy: -460.39535197
|
|
First-order energy: -90.81934216
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1825675 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 389986 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 1.06107577 -0.01832273 -551.23301686 -0.01832273 -0.67825371 0.61D-01 0.15D+00 0.53
|
|
2 1 1 1.21440742 -0.75736653 -551.97206066 -0.73904380 -0.00144101 0.17D-03 0.23D-03 1.78
|
|
3 1 1 1.22144282 -0.76037796 -551.97507209 -0.00301143 -0.00036636 0.20D-05 0.93D-06 3.04
|
|
4 1 1 1.22183787 -0.76050172 -551.97519584 -0.00012375 -0.00001801 0.26D-07 0.18D-07 4.29
|
|
5 1 1 1.22186230 -0.76050911 -551.97520324 -0.00000740 -0.00000275 0.74D-09 0.26D-09 5.54
|
|
6 1 1 1.22186475 -0.76050984 -551.97520397 -0.00000073 -0.00000024 0.17D-10 0.93D-11 6.79
|
|
7 1 1 1.22186504 -0.76050993 -551.97520406 -0.00000009 -0.00000003 0.61D-12 0.21D-12 8.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22186504 -0.69395042 -551.90864454
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00425699 0.00211479
|
|
Space S -0.12910069 0.06215807
|
|
Space P -0.56059273 0.15759218
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 11.2% 7.0%
|
|
P 0.4% 67.3% 5.5%
|
|
|
|
Initialization: 2.1%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 8.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00211479 gnorms= 0.06215807 gnormp= 0.15759218 gnorm= 1.22186504
|
|
ecorri= -0.00425699 ecorrs= -0.12910069 ecorrp= -0.56059273 ecorr= -0.76050993
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2202222\0 0.9546930
|
|
222222/\2/2222\0 0.1115962
|
|
222222//2\2222\0 0.1041265
|
|
222222/20022222\ 0.1007114
|
|
222222/2/\2222\0 0.0905731
|
|
222222/\/022222\ -0.0814102
|
|
222222/2022222\0 -0.0774049
|
|
222222/22022220\ -0.0739436
|
|
222222/2/\22220\ -0.0695180
|
|
222222/2002222\2 -0.0695028
|
|
222222/\2/22220\ -0.0630764
|
|
222222/0222222\0 -0.0604650
|
|
222222//\02222\2 -0.0503990
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00211479 -0.00425699 0.75117930
|
|
Singles 0.06215807 -0.12910068 -0.28296648
|
|
Pairs 0.15759218 -0.56059271 -1.22872275
|
|
Total 1.22186504 -0.69395039 -0.76050993
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.21469413
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.35720108
|
|
One electron energy -1153.37180751
|
|
Two electron energy 398.69595251
|
|
Virial quotient -1.00112088
|
|
Correlation energy -0.76050993
|
|
!RSPT2 STATE 1.4 Energy -551.975204055156
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.68079529
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.73029568
|
|
|
|
!RSPT expec <1.4|H|1.4> -551.855897806960
|
|
|
|
Correlation energy -0.78346438
|
|
!RSPT3 STATE 1.4 Energy -551.998158504459
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 128.33 39.06 49.95 8.03 31.16 0.01
|
|
REAL TIME * 138.00 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 ( 1 3 0 2 )
|
|
Number of external orbitals: 301 ( 101 54 97 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 -551.42404799
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3598
|
|
Number of singly external configurations: 1556463
|
|
Number of doubly external configurations: 2942415
|
|
Total number of contracted configurations: 4502476
|
|
Total number of uncontracted configurations: 194880740
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23901328
|
|
Zeroth-order valence energy: -10.09735197
|
|
Zeroth-order total energy: -450.63571431
|
|
First-order energy: -100.78833368
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408310 words, CPU-time: 0.01 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 1.05110469 -0.01533141 -551.43937940 -0.01533141 -0.72092584 0.51D-01 0.17D+00 0.61
|
|
2 1 1 1.22112996 -0.77013360 -552.19418159 -0.75480219 0.00315269 0.32D-03 0.45D-03 2.10
|
|
3 1 1 1.21147885 -0.76883105 -552.19287904 0.00130254 -0.00079884 0.47D-05 0.30D-05 3.59
|
|
4 1 1 1.21206245 -0.76901971 -552.19306770 -0.00018866 0.00006090 0.57D-07 0.47D-07 5.09
|
|
5 1 1 1.21202694 -0.76900923 -552.19305722 0.00001048 -0.00000838 0.10D-08 0.64D-09 6.60
|
|
6 1 1 1.21203093 -0.76901042 -552.19305841 -0.00000120 0.00000085 0.17D-10 0.13D-10 8.09
|
|
7 1 1 1.21203056 -0.76901032 -552.19305831 0.00000011 -0.00000011 0.36D-12 0.23D-12 9.58
|
|
8 1 1 1.21203061 -0.76901033 -552.19305832 -0.00000001 0.00000001 0.71D-14 0.49D-14 11.07
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.21203061 -0.70540115 -552.12944914
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00262215 0.00123825
|
|
Space S -0.11174484 0.04767131
|
|
Space P -0.59103415 0.16312104
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 11.7% 6.3%
|
|
P 0.4% 69.0% 5.2%
|
|
|
|
Initialization: 1.9%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 11.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00123825 gnorms= 0.04767131 gnormp= 0.16312104 gnorm= 1.21203061
|
|
ecorri= -0.00262215 ecorrs= -0.11174484 ecorrp= -0.59103415 ecorr= -0.76901033
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220220222220 0.9583464
|
|
2222220222222200 -0.1618386
|
|
22222202/\2222/\ -0.1223578
|
|
2222220/2/2222\\ 0.0944198
|
|
2222220/2\2222/\ 0.0774956
|
|
2222220220222202 -0.0670630
|
|
2222220/\0222222 -0.0591119
|
|
2222220200222222 -0.0583036
|
|
22222202/\222220 -0.0569965
|
|
2222220202222220 -0.0528557
|
|
|
|
|
|
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 0.00123825 -0.00262215 0.76329312
|
|
Singles 0.04767131 -0.11174484 -0.24364275
|
|
Pairs 0.16312104 -0.59103415 -1.28866070
|
|
Total 1.21203061 -0.70540115 -0.76901033
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42404799
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.91732409
|
|
One electron energy -1159.33038704
|
|
Two electron energy 404.43667777
|
|
Virial quotient -1.00049959
|
|
Correlation energy -0.76901033
|
|
!RSPT2 STATE 1.1 Energy -552.193058318748
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36681801
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.93229732
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.082261555537
|
|
|
|
Correlation energy -0.79777498
|
|
!RSPT3 STATE 1.1 Energy -552.221822974451
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 174.33 45.99 39.06 49.95 8.03 31.16 0.01
|
|
REAL TIME * 185.39 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: 4 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 24 conf 36 CSFs
|
|
N elec internal: 5471 conf 11445 CSFs
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
|
N-2 el internal: 2074 conf 14504 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 ( 1 3 0 2 )
|
|
Number of external orbitals: 301 ( 101 54 97 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.21469413
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 19620
|
|
|
|
Number of internal configurations: 2830
|
|
Number of singly external configurations: 1295316
|
|
Number of doubly external configurations: 2929801
|
|
Total number of contracted configurations: 4227947
|
|
Total number of uncontracted configurations: 176121974
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23901328
|
|
Zeroth-order valence energy: -13.66726791
|
|
Zeroth-order total energy: -454.20563025
|
|
First-order energy: -97.00906387
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1825675 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 389986 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 1.05309561 -0.01592868 -551.23062281 -0.01592868 -0.66894739 0.53D-01 0.15D+00 0.53
|
|
2 1 1 1.20367648 -0.74467575 -551.95936988 -0.72874707 -0.00137963 0.12D-03 0.20D-03 1.78
|
|
3 1 1 1.21052315 -0.74755307 -551.96224719 -0.00287732 -0.00032329 0.11D-05 0.69D-06 3.03
|
|
4 1 1 1.21087748 -0.74766336 -551.96235748 -0.00011029 -0.00001580 0.90D-08 0.81D-08 4.29
|
|
5 1 1 1.21089658 -0.74766913 -551.96236325 -0.00000577 -0.00000212 0.15D-09 0.79D-10 5.55
|
|
6 1 1 1.21089818 -0.74766960 -551.96236373 -0.00000048 -0.00000017 0.18D-11 0.14D-11 6.79
|
|
7 1 1 1.21089832 -0.74766964 -551.96236377 -0.00000004 -0.00000002 0.36D-13 0.20D-13 8.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21089832 -0.68440015 -551.89909427
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00406840 0.00190284
|
|
Space S -0.12271772 0.05417802
|
|
Space P -0.55761402 0.15481746
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 10.9% 6.8%
|
|
P 0.4% 67.8% 5.1%
|
|
|
|
Initialization: 2.1%
|
|
Other: 3.9%
|
|
|
|
Total CPU: 8.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00190284 gnorms= 0.05417802 gnormp= 0.15481746 gnorm= 1.21089832
|
|
ecorri= -0.00406840 ecorrs= -0.12271772 ecorrp= -0.55761402 ecorr= -0.74766964
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2202222\0 0.9546930
|
|
222222/\2/2222\0 0.1115962
|
|
222222//2\2222\0 0.1041265
|
|
222222/20022222\ 0.1007114
|
|
222222/2/\2222\0 0.0905731
|
|
222222/\/022222\ -0.0814102
|
|
222222/2022222\0 -0.0774049
|
|
222222/22022220\ -0.0739436
|
|
222222/2/\22220\ -0.0695180
|
|
222222/2002222\2 -0.0695028
|
|
222222/\2/22220\ -0.0630764
|
|
222222/0222222\0 -0.0604650
|
|
222222//\02222\2 -0.0503990
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00190284 -0.00406840 0.73878060
|
|
Singles 0.05417802 -0.12271772 -0.26812476
|
|
Pairs 0.15481746 -0.55761400 -1.21832548
|
|
Total 1.21089832 -0.68440012 -0.74766964
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.21469413
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.30809489
|
|
One electron energy -1153.24703131
|
|
Two electron energy 398.58401660
|
|
Virial quotient -1.00118676
|
|
Correlation energy -0.74766964
|
|
!RSPT2 STATE 1.4 Energy -551.962363769960
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.66662605
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.69428343
|
|
|
|
!RSPT expec <1.4|H|1.4> -551.859488616099
|
|
|
|
Correlation energy -0.78078057
|
|
!RSPT3 STATE 1.4 Energy -551.995474700583
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 213.50 39.17 45.99 39.06 49.95 8.03 31.16 0.01
|
|
REAL TIME * 225.76 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -551.995474700583
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-551.99547470 -552.22182297 -551.99815850 -552.22224815 -551.21469413
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|