1260 lines
52 KiB
Plaintext
1260 lines
52 KiB
Plaintext
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Working directory : /state/partition1/1195241/molpro.IXYZR0Cx6Y/
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Global scratch directory : /state/partition1/1195241/molpro.IXYZR0Cx6Y/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195241/molpro.IXYZR0Cx6Y/
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id : irsamc
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Nodes nprocs
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compute-14-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,thiophene, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation
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memory,2000,m
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file,2,thiophene_sa2cas5_avtz_3b2.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,11,4,7,2
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closed,11,1,7,0
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wf,44,1,0
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wf,44,3,2
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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,44,3,2}
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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,44,3,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * thiophene, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 22:39:44
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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_sa2cas5_avtz_3b2.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) = -0.32747610 -0.66693426
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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) = -551.42731204 -551.29221349
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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) = 1.88735434 1.88735434
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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 0.02
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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: 6.74 SEC, REAL TIME: 9.13 SEC
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SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.10 SEC, REAL TIME: 5.50 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 * 31.19 31.07 0.02
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REAL TIME * 37.11 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: 5 ( 0 3 0 2 )
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Number of external orbitals: 302 ( 102 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: 28 (52 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 24 (26 determinants, 50 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: 2118 ( 3 closed/active, 1855 closed/virtual, 0 active/active, 260 active/virtual )
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Total number of variables: 2196
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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 6 6 0 -551.35976277 -551.35976277 -0.00000000 0.00000009 0.00000000 0.00000000 0.58E-07 4.48
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.33E-10)
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Final energy: -551.35976277
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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 1.00004
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2.1 2.00000 0.00000 1 1 s 0.99959
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3.1 2.00000 0.00000 3 1 s 1.00002
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4.1 2.00000 0.00000 5 2 s 0.99842
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5.1 2.00000 0.00000 5 1 pz 0.99727
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6.1 2.00000 0.00000 1 2 s 0.54167 3 2 s 0.55547 5 3 s 0.39023
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7.1 2.00000 0.00000 1 1 pz 0.28233 3 2 s -0.62686 5 3 s 0.62301 8 1 s -0.25376
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8.1 2.00000 0.00000 1 2 s 0.53803 1 1 py 0.31774 3 1 pz 0.25933 3 1 py 0.34911
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5 3 s -0.41730 6 1 s 0.53222
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9.1 2.00000 0.00000 1 1 py -0.36877 3 1 pz 0.53854 6 1 s -0.35557 8 1 s -0.55553
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10.1 2.00000 0.00000 1 1 pz -0.36762 1 1 py -0.27982 3 1 py 0.78740 6 1 s -0.44474
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8 1 s 0.37503
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11.1 2.00000 0.00000 1 1 pz -0.37442 3 1 pz 0.30421 5 3 s 0.28726 5 2 pz 0.73761
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8 1 s -0.28708
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1.2 2.00000 0.00000 5 1 px 0.99953
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2.2 1.00000 0.00000 1 1 px 0.26131 5 2 px 0.87788
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3.2 1.00000 0.00000 1 1 px 0.36162 3 1 px 0.72928
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4.2 1.00000 0.00000 1 1 px 0.85019 3 1 px -0.46134 5 2 px -0.39197
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1.3 2.00000 0.00000 1 1 s 1.00002
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2.3 2.00000 0.00000 3 1 s 0.99953
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3.3 2.00000 0.00000 5 1 py 0.99426
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4.3 2.00000 0.00000 1 2 s 0.74381 1 4 s -0.25390 3 2 s 0.48542 6 1 s 0.30441
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5.3 2.00000 0.00000 1 2 s 0.32775 1 1 pz 0.39642 3 2 s -0.53090 5 2 py 0.28327
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6 1 s 0.38941 8 1 s -0.49100 8 3 s 0.32048
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6.3 2.00000 0.00000 1 4 s -0.25159 1 1 py -0.53742 1 1 pz -0.31592 3 1 pz 0.55360
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6 1 s -0.52923 8 1 s -0.51149 8 3 s 0.32676
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7.3 2.00000 0.00000 1 5 s -0.43072 1 1 py -0.42439 1 1 pz 0.42674 3 5 s 0.60163
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3 1 pz -0.32624 5 2 py 0.57747 6 1 s -0.39649 8 1 s 0.40003
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1.4 1.00000 0.00000 1 1 px 0.76681 3 1 px 0.43798
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2.4 1.00000 0.00000 1 1 px -0.61231 3 1 px 1.05630
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CI Coefficients of symmetry 1
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=============================
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220 20 0.95695155
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222 00 -0.17067772
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2ba ab -0.09985209
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2ab ba -0.09985209
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200 22 -0.09206596
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220 02 -0.06483447
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202 20 -0.05860080
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2aa bb 0.05398364
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2bb aa 0.05398364
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Energy: -551.42731204
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CI Coefficients of symmetry 3
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=============================
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22a a0 0.94101197
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2a0 2a 0.24751041
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20a a2 -0.12198865
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2a2 0a -0.10038937
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2a2 a0 0.08650253
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22a 0a -0.08586148
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20a 2a 0.08170013
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2a0 a2 -0.06582724
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Energy: -551.29221349
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -551.427312040814
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Nuclear energy 202.70065094
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Kinetic energy 551.28309060
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One electron energy -1159.08233751
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Two electron energy 404.95437453
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Virial ratio 2.00026161
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.32747616
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Dipole moment /Debye 0.00000000 0.00000000 -0.83230687
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Results for state 1.3
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=====================
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!MCSCF STATE 1.3 Energy -551.292213492163
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Nuclear energy 202.70065094
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Kinetic energy 551.69387330
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One electron energy -1158.97190911
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Two electron energy 404.97904467
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Virial ratio 1.99927195
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!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.66693421
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Dipole moment /Debye 0.00000000 0.00000000 -1.69506665
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State-averaged charge density matrix saved on record 2141.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMZ|1.1> -0.327476162598 au = -0.832306865335 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.666934210714 au = -1.695066651267 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -91.96556 5 1 s 1.00004
|
|
2.1 2.00000 -11.25013 1 1 s 0.99959
|
|
3.1 2.00000 -11.23277 3 1 s 1.00002
|
|
4.1 2.00000 -8.96748 5 2 s 0.99842
|
|
5.1 2.00000 -6.64807 5 1 pz 0.99727
|
|
6.1 2.00000 -1.16844 1 2 s 0.54167 3 2 s 0.55547 5 3 s 0.39023
|
|
7.1 2.00000 -0.97957 1 1 pz 0.28233 3 2 s -0.62686 5 3 s 0.62301 8 1 s -0.25376
|
|
8.1 2.00000 -0.76599 1 2 s 0.53803 1 1 py 0.31774 3 1 pz 0.25933 3 1 py 0.34911
|
|
5 3 s -0.41730 6 1 s 0.53222
|
|
9.1 2.00000 -0.69687 1 1 py -0.36877 3 1 pz 0.53854 6 1 s -0.35557 8 1 s -0.55553
|
|
10.1 2.00000 -0.55036 1 1 pz -0.36762 1 1 py -0.27982 3 1 py 0.78740 6 1 s -0.44474
|
|
8 1 s 0.37503
|
|
11.1 2.00000 -0.46634 1 1 pz -0.37442 3 1 pz 0.30421 5 3 s 0.28726 5 2 pz 0.73761
|
|
8 1 s -0.28708
|
|
1.2 2.00000 -6.64698 5 1 px 0.99953
|
|
2.2 1.95626 -0.50559 1 1 px 0.45426 3 1 px 0.44439 5 2 px 0.52514
|
|
3.2 1.94552 -0.34307 3 1 px 0.58123 5 2 px -0.71241
|
|
4.2 0.52949 0.07004 1 1 px 0.84213 3 1 px -0.45917 5 2 px -0.41902
|
|
1.3 2.00000 -11.25014 1 1 s 1.00002
|
|
2.3 2.00000 -11.23171 3 1 s 0.99953
|
|
3.3 2.00000 -6.64872 5 1 py 0.99426
|
|
4.3 2.00000 -0.98224 1 2 s 0.74381 1 4 s -0.25390 3 2 s 0.48542 6 1 s 0.30441
|
|
5.3 2.00000 -0.74881 1 2 s 0.32775 1 1 pz 0.39642 3 2 s -0.53090 5 2 py 0.28327
|
|
6 1 s 0.38941 8 1 s -0.49100 8 3 s 0.32048
|
|
6.3 2.00000 -0.57618 1 4 s -0.25159 1 1 py -0.53742 1 1 pz -0.31592 3 1 pz 0.55360
|
|
6 1 s -0.52923 8 1 s -0.51149 8 3 s 0.32676
|
|
7.3 2.00000 -0.52300 1 5 s -0.43072 1 1 py -0.42439 1 1 pz 0.42674 3 5 s 0.60163
|
|
3 1 pz -0.32624 5 2 py 0.57747 6 1 s -0.39649 8 1 s 0.40003
|
|
1.4 1.47419 -0.26140 1 1 px 0.76207 3 1 px 0.44611
|
|
2.4 0.09453 0.26600 1 1 px -0.61820 3 1 px 1.05289
|
|
|
|
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 20 0.95724542
|
|
222 00 -0.17067772
|
|
2ba ab -0.07278115
|
|
2ab ba -0.07278115
|
|
b2a ab -0.06776296
|
|
a2b ba -0.06776296
|
|
220 02 -0.06530061
|
|
200 22 -0.05733775
|
|
202 20 -0.05604110
|
|
a2a bb 0.05397838
|
|
b2b aa 0.05397838
|
|
|
|
Energy: -551.42731204
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a a0 0.93950615
|
|
a20 2a 0.17636528
|
|
2a0 2a 0.17327405
|
|
22a 0a -0.09303836
|
|
a22 a0 0.08904888
|
|
20a a2 -0.07921870
|
|
a22 0a -0.07231245
|
|
2a2 0a -0.07081423
|
|
20a 2a 0.06389631
|
|
2a0 a2 -0.06194734
|
|
aba 2a -0.05666123
|
|
baa a2 -0.05551966
|
|
aba a2 0.05504928
|
|
|
|
Energy: -551.29221349
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 * 39.10 7.91 31.07 0.02
|
|
REAL TIME * 45.87 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.74 sec, npass= 1 Memory used: 3.61 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42731204
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.50D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23871239
|
|
Zeroth-order valence energy: -17.08973133
|
|
Zeroth-order total energy: -457.62779278
|
|
First-order energy: -93.79951926
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04660745 -0.01398224 -551.44129428 -0.01398224 -0.70632719 0.47D-01 0.17D+00 4.06
|
|
2 1 1 1.21572436 -0.77053155 -552.19784359 -0.75654931 0.00069433 0.84D-04 0.14D-03 4.43
|
|
3 1 1 1.21523422 -0.77090931 -552.19822135 -0.00037776 -0.00037131 0.11D-05 0.31D-06 4.79
|
|
4 1 1 1.21533694 -0.77094294 -552.19825498 -0.00003362 0.00000435 0.36D-08 0.61D-08 5.16
|
|
5 1 1 1.21533815 -0.77094330 -552.19825534 -0.00000036 -0.00000202 0.75D-10 0.27D-10 5.53
|
|
6 1 1 1.21533871 -0.77094346 -552.19825550 -0.00000016 0.00000002 0.46D-12 0.59D-12 5.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.21533871 -0.70634185 -552.13365389
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00214603 0.00101201
|
|
Space S -0.10378721 0.04600007
|
|
Space P -0.60040861 0.16832662
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 3.1% 1.5%
|
|
P 0.3% 19.5% 5.1%
|
|
|
|
Initialization: 67.7%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 5.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00101201 gnorms= 0.04600007 gnormp= 0.16832662 gnorm= 1.21533871
|
|
ecorri= -0.00214603 ecorrs= -0.10378721 ecorrp= -0.60040861 ecorr= -0.77094346
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9572455
|
|
222222222222200 -0.1706776
|
|
2222222/\2222/\ 0.1214203
|
|
222222/2/2222\\ 0.0934932
|
|
222222/2\2222/\ 0.0815473
|
|
222222220222202 -0.0653006
|
|
222222/\0222222 0.0605859
|
|
222222200222222 -0.0573380
|
|
222222202222220 -0.0560407
|
|
|
|
|
|
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 0.00101201 -0.00214603 0.76625883
|
|
Singles 0.04600007 -0.10378721 -0.22655906
|
|
Pairs 0.16832662 -0.60040859 -1.31064324
|
|
Total 1.21533871 -0.70634183 -0.77094346
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42731204
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.68315856
|
|
One electron energy -1158.66680726
|
|
Two electron energy 403.76790082
|
|
Virial quotient -1.00093368
|
|
Correlation energy -0.77094346
|
|
!RSPT2 STATE 1.1 Energy -552.198255503175
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36002186
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.91502436
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.081522125557
|
|
|
|
Correlation energy -0.79508684
|
|
!RSPT3 STATE 1.1 Energy -552.222398880507
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 * 57.71 18.61 7.91 31.07 0.02
|
|
REAL TIME * 65.70 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: 3 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 20 conf 24 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2151 conf 8799 CSFs
|
|
N-2 el internal: 1624 conf 13564 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.29221349
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8799
|
|
|
|
Number of internal configurations: 870
|
|
Number of singly external configurations: 522741
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 3119901
|
|
Total number of uncontracted configurations: 163853443
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.50D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23871239
|
|
Zeroth-order valence energy: -16.79476303
|
|
Zeroth-order total energy: -457.33282447
|
|
First-order energy: -93.95938902
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 309902 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 1.04553861 -0.01366158 -551.30587507 -0.01366158 -0.70214778 0.46D-01 0.17D+00 0.19
|
|
2 1 1 1.21964770 -0.76930557 -552.06151906 -0.75564399 0.00010987 0.60D-04 0.10D-03 0.71
|
|
3 1 1 1.21985722 -0.76973437 -552.06194787 -0.00042881 -0.00026074 0.96D-06 0.26D-06 1.21
|
|
4 1 1 1.21993008 -0.76975837 -552.06197187 -0.00002400 0.00000166 0.39D-08 0.64D-08 1.72
|
|
5 1 1 1.21993140 -0.76975877 -552.06197227 -0.00000040 -0.00000160 0.11D-09 0.32D-10 2.24
|
|
6 1 1 1.21993185 -0.76975890 -552.06197240 -0.00000013 0.00000002 0.82D-12 0.11D-11 2.75
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.21993185 -0.70377935 -551.99599284
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00170812 0.00083619
|
|
Space S -0.09465008 0.04559008
|
|
Space P -0.60742115 0.17350557
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 6.9% 7.3%
|
|
P 0.7% 63.3% 12.0%
|
|
|
|
Initialization: 4.0%
|
|
Other: 4.7%
|
|
|
|
Total CPU: 2.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00083619 gnorms= 0.04559008 gnormp= 0.17350557 gnorm= 1.21993185
|
|
ecorri= -0.00170812 ecorrs= -0.09465008 ecorrp= -0.60742115 ecorr= -0.76975890
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/2222/0 0.9395062
|
|
222222/2022222/ 0.1763654
|
|
2222222/022222/ 0.1732739
|
|
22222222/22220/ -0.0930383
|
|
222222/222222/0 0.0890488
|
|
22222220/2222/2 -0.0792189
|
|
222222/\/2222/2 0.0781841
|
|
222222/2222220/ -0.0723126
|
|
2222222/222220/ -0.0708140
|
|
22222220/22222/ 0.0638963
|
|
2222222/02222/2 -0.0619473
|
|
222222/\/22222/ -0.0611317
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00083619 -0.00170812 0.76602236
|
|
Singles 0.04559008 -0.09465007 -0.20704711
|
|
Pairs 0.17350557 -0.60742113 -1.32873416
|
|
Total 1.21993185 -0.70377933 -0.76975890
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.29221349
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 552.06991943
|
|
One electron energy -1158.59521755
|
|
Two electron energy 403.83259421
|
|
Virial quotient -0.99998561
|
|
Correlation energy -0.76975890
|
|
!RSPT2 STATE 1.3 Energy -552.061972396296
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.62105294
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.57845573
|
|
|
|
!RSPT expec <1.3|H|1.3> -551.939069206613
|
|
|
|
Correlation energy -0.78911988
|
|
!RSPT3 STATE 1.3 Energy -552.081333374089
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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
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2 9 20.12 500 610 700 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 RS3 RS3 MULTI INT RESTART
|
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CPU TIMES * 75.38 17.67 18.61 7.91 31.07 0.02
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REAL TIME * 84.27 SEC
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DISK USED * 6.08 GB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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|
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 1
|
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Number of reference states: 1 Roots: 1
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Reference symmetry: 1 Singlet
|
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Number of electrons: 44
|
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Maximum number of shells: 5
|
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Maximum number of spin couplings: 14
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Reference space: 25 conf 28 CSFs
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N elec internal: 1170 conf 1725 CSFs
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N-1 el internal: 2151 conf 5475 CSFs
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N-2 el internal: 1930 conf 7815 CSFs
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Number of electrons in valence space: 26
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Maximum number of open shell orbitals in reference space: 4
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Maximum number of open shell orbitals in internal spaces: 8
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Number of core orbitals: 9 ( 5 1 3 0 )
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Number of closed-shell orbitals: 10 ( 6 0 4 0 )
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Number of active orbitals: 5 ( 0 3 0 2 )
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Number of external orbitals: 302 ( 102 54 97 49 )
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 5
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
|
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1 -551.42731204
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
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Number of N-2 electron functions: 225
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Number of N-1 electron functions: 5475
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Number of internal configurations: 679
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Number of singly external configurations: 327600
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Number of doubly external configurations: 2596290
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Total number of contracted configurations: 2924569
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Total number of uncontracted configurations: 94354367
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.13D-01 FXMAX= 0.50D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 202.70065094
|
|
Core energy: -643.23871239
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Zeroth-order valence energy: -10.66952758
|
|
Zeroth-order total energy: -451.20758903
|
|
First-order energy: -100.21972301
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Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
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1 1 1 1.04419335 -0.01325800 -551.44057004 -0.01325800 -0.70299273 0.44D-01 0.17D+00 0.20
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2 1 1 1.21251421 -0.76633555 -552.19364759 -0.75307754 0.00063586 0.71D-04 0.13D-03 0.56
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3 1 1 1.21205368 -0.76669383 -552.19400587 -0.00035828 -0.00035180 0.94D-06 0.28D-06 0.92
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4 1 1 1.21214894 -0.76672498 -552.19403702 -0.00003115 0.00000379 0.30D-08 0.52D-08 1.29
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5 1 1 1.21215018 -0.76672535 -552.19403739 -0.00000037 -0.00000185 0.60D-10 0.22D-10 1.66
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6 1 1 1.21215068 -0.76672550 -552.19403754 -0.00000015 0.00000002 0.35D-12 0.47D-12 2.03
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Energies without level shift correction:
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6 1 1 1.21215068 -0.70308029 -552.13039233
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Energy contributions for state 1.1:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00209997 0.00096458
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Space S -0.10166110 0.04371543
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Space P -0.59931923 0.16747067
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 1.5%
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S 6.9% 4.4%
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P 1.0% 57.6% 14.8%
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|
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Initialization: 5.9%
|
|
Other: 7.9%
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|
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Total CPU: 2.0 seconds
|
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=====================================
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gnormi= 1.00096458 gnorms= 0.04371543 gnormp= 0.16747067 gnorm= 1.21215068
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ecorri= -0.00209997 ecorrs= -0.10166110 ecorrp= -0.59931923 ecorr= -0.76672550
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Reference coefficients greater than 0.0500000
|
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=============================================
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222222220222220 0.9572455
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222222222222200 -0.1706776
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2222222/\2222/\ 0.1214203
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222222/2/2222\\ 0.0934932
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222222/2\2222/\ 0.0815473
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222222220222202 -0.0653006
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222222/\0222222 0.0605859
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222222200222222 -0.0573380
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222222202222220 -0.0560407
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|
|
RESULTS FOR STATE 1.1
|
|
=====================
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|
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00096458 -0.00209997 0.76214535
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Singles 0.04371543 -0.10166109 -0.22172760
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Pairs 0.16747067 -0.59931921 -1.30714324
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Total 1.21215068 -0.70308028 -0.76672550
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -551.42731204
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.68326589
|
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One electron energy -1158.68289656
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Two electron energy 403.78820807
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|
Virial quotient -1.00092584
|
|
Correlation energy -0.76672550
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!RSPT2 STATE 1.1 Energy -552.194037539067
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Properties without orbital relaxation:
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!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.35092884
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Dipole moment /Debye 0.00000000 0.00000000 -0.89191373
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!RSPT expec <1.1|H|1.1> -552.082989659480
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Correlation energy -0.79478007
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!RSPT3 STATE 1.1 Energy -552.222092115039
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 1900.36 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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|
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2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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|
|
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PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 90.09 14.71 17.67 18.61 7.91 31.07 0.02
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REAL TIME * 99.79 SEC
|
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DISK USED * 6.08 GB
|
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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|
|
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|
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
|
|
|
|
IPEA shift= 0.25
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|
|
|
Level shift= 0.30
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|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 4
|
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Maximum number of spin couplings: 28
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Reference space: 20 conf 24 CSFs
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N elec internal: 1110 conf 2220 CSFs
|
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N-1 el internal: 2151 conf 8799 CSFs
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N-2 el internal: 1624 conf 13564 CSFs
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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: 8
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|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 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: 7
|
|
|
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Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.29221349
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02
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Number of N-2 electron functions: 225
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Number of N-1 electron functions: 8799
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Number of internal configurations: 870
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Number of singly external configurations: 522741
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Number of doubly external configurations: 2596290
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Total number of contracted configurations: 3119901
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Total number of uncontracted configurations: 163853443
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|
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.13D-01 FXMAX= 0.50D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 202.70065094
|
|
Core energy: -643.23871239
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|
Zeroth-order valence energy: -10.60608800
|
|
Zeroth-order total energy: -451.14414945
|
|
First-order energy: -100.14806404
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|
|
|
Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 309902 words, CPU-time: 0.00 seconds.
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|
|
|
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 1.03830587 -0.01149176 -551.30370525 -0.01149176 -0.69148651 0.38D-01 0.17D+00 0.21
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|
2 1 1 1.20880191 -0.75535326 -552.04756675 -0.74386150 0.00012436 0.46D-04 0.82D-04 0.72
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3 1 1 1.20896736 -0.75571796 -552.04793145 -0.00036470 -0.00022146 0.61D-06 0.18D-06 1.23
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|
4 1 1 1.20902840 -0.75573789 -552.04795138 -0.00001993 0.00000114 0.21D-08 0.35D-08 1.74
|
|
5 1 1 1.20902927 -0.75573814 -552.04795164 -0.00000026 -0.00000118 0.44D-10 0.14D-10 2.26
|
|
6 1 1 1.20902960 -0.75573824 -552.04795173 -0.00000010 0.00000001 0.22D-12 0.34D-12 2.77
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20902960 -0.69302936 -551.98524285
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|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00160711 0.00073331
|
|
Space S -0.08845912 0.03829880
|
|
Space P -0.60296313 0.16999749
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 7.6% 6.9%
|
|
P 0.7% 62.1% 11.2%
|
|
|
|
Initialization: 4.3%
|
|
Other: 6.1%
|
|
|
|
Total CPU: 2.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00073331 gnorms= 0.03829880 gnormp= 0.16999749 gnorm= 1.20902960
|
|
ecorri= -0.00160711 ecorrs= -0.08845912 ecorrp= -0.60296313 ecorr= -0.75573824
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/2222/0 0.9395062
|
|
222222/2022222/ 0.1763654
|
|
2222222/022222/ 0.1732739
|
|
22222222/22220/ -0.0930383
|
|
222222/222222/0 0.0890488
|
|
22222220/2222/2 -0.0792189
|
|
222222/\/2222/2 0.0781841
|
|
222222/2222220/ -0.0723126
|
|
2222222/222220/ -0.0708140
|
|
22222220/22222/ 0.0638963
|
|
2222222/02222/2 -0.0619473
|
|
222222/\/22222/ -0.0611317
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00073331 -0.00160710 0.75223317
|
|
Singles 0.03829880 -0.08845912 -0.19292672
|
|
Pairs 0.16999749 -0.60296312 -1.31504470
|
|
Total 1.20902960 -0.69302935 -0.75573824
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.29221349
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 552.06912014
|
|
One electron energy -1158.61235036
|
|
Two electron energy 403.86374768
|
|
Virial quotient -0.99996166
|
|
Correlation energy -0.75573824
|
|
!RSPT2 STATE 1.3 Energy -552.047951732423
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.63118576
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.60420912
|
|
|
|
!RSPT expec <1.3|H|1.3> -551.942926196114
|
|
|
|
Correlation energy -0.78673092
|
|
!RSPT3 STATE 1.3 Energy -552.078944407702
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 * 107.78 17.69 14.71 17.67 18.61 7.91 31.07 0.02
|
|
REAL TIME * 118.35 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -552.078944407702
|
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|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-552.07894441 -552.22209212 -552.08133337 -552.22239888 -551.29221349
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|