1208 lines
51 KiB
Plaintext
1208 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1193461/molpro.kz7DRcD1y6/
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Global scratch directory : /state/partition1/1193461/molpro.kz7DRcD1y6/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1193461/molpro.kz7DRcD1y6/
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id : irsamc
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Nodes nprocs
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compute-14-5.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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***,acetone, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation including sigma
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memory,2000,m
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file,2,acet_sa2cas4_avtz_3a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 0.18807702
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C 0.00000000 2.42007545 -1.31764698
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C 0.00000000 -2.42007545 -1.31764698
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O 0.00000000 0.00000000 2.48269094
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H 0.00000000 4.03690733 -0.05185132
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H 0.00000000 -4.03690733 -0.05185132
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H 1.66061256 2.48420530 -2.53995285
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H -1.66061256 2.48420530 -2.53995285
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H 1.66061256 -2.48420530 -2.53995285
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H -1.66061256 -2.48420530 -2.53995285}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,5,1
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closed,7,1,5,1
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wf,32,1,0
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wf,32,1,2
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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,32,1,0}
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{RS3,shift=0.3
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wf,32,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,32,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 * acetone, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation inclu
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64 bit serial version DATE: 19-Dec-21 TIME: 11:46:06
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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 acet_sa2cas4_avtz_3a1.wfu assigned. Implementation=df Size= 20.02 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 = 32.00000000
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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) = -1.03668891 -0.41065936
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -1.26323991
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_HOMO = 5.30000000
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_EHOMO = -0.40853964
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_LUMO = 3.20000000
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_ELUMO = 0.15824380
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_ENERGY(1:2) = -192.09525601 -191.86674444
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 119.67599834
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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 = 02-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/ACETONE/molpro.xml
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_PGROUP = C2v
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_TIME = 14:26:04
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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) = 10.36916041 10.36916041
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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) = -5.08528816 -5.08528816
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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 20.02 500 610 700 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 0.02
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REAL TIME * 0.19 SEC
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DISK USED * 31.50 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O 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 0.000000000 0.188077020
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2 C 6.00 0.000000000 2.420075450 -1.317646980
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3 C 6.00 0.000000000 -2.420075450 -1.317646980
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4 O 8.00 0.000000000 0.000000000 2.482690940
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5 H 1.00 0.000000000 4.036907330 -0.051851320
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6 H 1.00 0.000000000 -4.036907330 -0.051851320
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7 H 1.00 1.660612560 2.484205300 -2.539952850
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8 H 1.00 -1.660612560 2.484205300 -2.539952850
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9 H 1.00 1.660612560 -2.484205300 -2.539952850
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10 H 1.00 -1.660612560 -2.484205300 -2.539952850
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Bond lengths in Bohr (Angstrom)
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1-2 2.850257874 1-3 2.850257874 1-4 2.294613920 2-5 2.053383545 2-7 2.062953793
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( 1.508291512) ( 1.508291512) ( 1.214257394) ( 1.086603777) ( 1.091668134)
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2- 8 2.062953793 3- 6 2.053383545 3- 9 2.062953793 3-10 2.062953793
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( 1.091668134) ( 1.086603777) ( 1.091668134) ( 1.091668134)
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Bond angles
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1-2-5 110.05401918 1-2-7 109.84031508 1-2-8 109.84031508 1-3-6 110.05401918
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1- 3- 9 109.84031508 1- 3-10 109.84031508 2- 1- 3 116.22185467 2- 1- 4 121.88907267
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3-1-4 121.88907267 5-2-7 109.92362820 5-2-8 109.92362820 6-3-9 109.92362820
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6- 3-10 109.92362820 7- 2- 8 107.21440224 9- 3-10 107.21440224
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NUCLEAR CHARGE: 32
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NUMBER OF PRIMITIVE AOS: 430
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NUMBER OF SYMMETRY AOS: 382
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NUMBER OF CONTRACTIONS: 322 ( 107A1 + 68B1 + 91B2 + 56A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 119.67599834
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Eigenvalues of metric
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1 0.213E-04 0.419E-04 0.622E-04 0.841E-04 0.159E-03 0.296E-03 0.524E-03 0.822E-03
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2 0.846E-04 0.602E-03 0.775E-03 0.120E-02 0.276E-02 0.371E-02 0.396E-02 0.499E-02
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3 0.191E-04 0.282E-04 0.420E-04 0.108E-03 0.213E-03 0.476E-03 0.709E-03 0.836E-03
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4 0.589E-04 0.322E-03 0.632E-03 0.797E-03 0.219E-02 0.290E-02 0.449E-02 0.499E-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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2099.773 MB (compressed) written to integral file ( 60.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 342348883. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999848 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 433328582. AND WROTE 337816906. INTEGRALS IN 973 RECORDS. CPU TIME: 6.75 SEC, REAL TIME: 9.08 SEC
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SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 4.06 SEC, REAL TIME: 5.31 SEC
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FILE SIZES: FILE 1: 2132.1 MBYTE, FILE 4: 4081.1 MBYTE, TOTAL: 6213.2 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 1693.82 500 700 610 900 950 970 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 20.02 500 610 700 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 * 25.51 25.38 0.02
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REAL TIME * 31.21 SEC
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DISK USED * 5.81 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: 14 ( 7 1 5 1 )
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Number of active orbitals: 4 ( 2 2 0 0 )
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Number of external orbitals: 304 ( 98 65 86 55 )
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State symmetry 1
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 12 (20 determinants, 36 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 7 (8 determinants, 16 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: 1578 ( 16 closed/active, 1236 closed/virtual, 0 active/active, 326 active/virtual )
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Total number of variables: 1606
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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 -191.98100023 -191.98100023 -0.00000000 0.00000005 0.00000000 0.00000000 0.36E-07 3.42
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.30E-10)
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Final energy: -191.98100023
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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 4 1 s 0.99817
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2.1 2.00000 0.00000 1 1 s 1.00045
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3.1 2.00000 0.00000 2 1 s 1.00103
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4.1 2.00000 0.00000 2 2 s 0.25611 4 2 s 0.82366 4 1 pz 0.29589
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5.1 2.00000 0.00000 1 2 s 0.38093 2 2 s 0.66182 4 2 s -0.38309 7 1 s 0.37853
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6.1 2.00000 0.00000 1 2 s -0.53841 1 1 pz 0.26146 2 2 s 0.27197 2 1 py 0.50861
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5 1 s 0.39986 7 1 s 0.42187
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7.1 2.00000 0.00000 2 1 pz 0.59715 2 1 py 0.26847 5 1 s 0.64801 5 3 s -0.29764
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7 1 s -0.51490
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8.1 1.00000 0.00000 1 2 s -0.38344 1 1 pz -0.58155 4 1 pz 0.74474
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9.1 1.00000 0.00000 1 2 s -0.95515 1 4 s -0.58905 1 5 s -1.06968 1 1 pz -1.15842
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2 4 s 0.28721 2 5 s 0.45638 4 2 s 0.70830 4 4 s 0.62421
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4 5 s 0.65447 4 1 pz -1.23177
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1.2 2.00000 0.00000 2 1 px 0.63241 7 1 s 0.80807 7 3 s -0.39494
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2.2 1.00000 0.00000 1 1 px 0.54058 4 1 px 0.72397
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3.2 1.00000 0.00000 1 1 px 0.83258 4 1 px -0.71463 7 1 s -0.28519
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1.3 2.00000 0.00000 2 1 s 1.00030
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2.3 2.00000 0.00000 1 1 py 0.26630 2 2 s 0.79258 5 1 s 0.36492 7 1 s 0.46866
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3.3 2.00000 0.00000 1 1 py 0.41838 2 4 s -0.25955 2 1 pz 0.40433 4 1 py 0.58726
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7 1 s -0.44521
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4.3 2.00000 0.00000 2 1 py 0.47353 2 1 pz 0.44224 4 1 py -0.29929 5 1 s 0.72774
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5 3 s -0.42603 7 1 s -0.39851
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5.3 2.00000 0.00000 1 1 py -0.40466 2 4 s 0.36946 2 1 py 0.49189 2 1 pz -0.31609
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4 1 py 0.66364
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1.4 2.00000 0.00000 2 1 px 0.67087 7 1 s 0.85944 7 3 s -0.35803
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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20 20 0.97683557
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20 02 -0.17504163
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02 20 -0.06475622
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ab ba 0.05571392
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ba ab 0.05571392
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Energy: -192.09525602
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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20 aa 0.99599156
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02 aa -0.07352457
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Energy: -191.86674444
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -192.095256015385
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Nuclear energy 119.67599834
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Kinetic energy 191.99423984
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One electron energy -497.54106276
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Two electron energy 185.76980841
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Virial ratio 2.00052614
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!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.03668898
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Dipole moment /Debye 0.00000000 0.00000000 -2.63482797
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Results for state 1.1 Triplet
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=============================
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!MCSCF STATE 1.1 Triplet Energy -191.866744441729
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Nuclear energy 119.67599834
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Kinetic energy 192.43767303
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One electron energy -497.25999783
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Two electron energy 185.71725505
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Virial ratio 1.99703318
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!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.41065937
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Dipole moment /Debye 0.00000000 0.00000000 -1.04372365
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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 Singlet|DMZ|1.1 Singlet> -1.036688977704 au = -2.634827971953 Debye
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!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.410659374721 au = -1.043723653603 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -20.58119 4 1 s 0.99817
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2.1 2.00000 -11.27531 1 1 s 1.00045
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3.1 2.00000 -11.22197 2 1 s 1.00103
|
|
4.1 2.00000 -1.15038 2 2 s 0.25611 4 2 s 0.82366 4 1 pz 0.29589
|
|
5.1 2.00000 -1.02490 1 2 s 0.38093 2 2 s 0.66182 4 2 s -0.38309 7 1 s 0.37853
|
|
6.1 2.00000 -0.69981 1 2 s -0.53841 1 1 pz 0.26146 2 2 s 0.27197 2 1 py 0.50861
|
|
5 1 s 0.39986 7 1 s 0.42187
|
|
7.1 2.00000 -0.58146 2 1 pz 0.59715 2 1 py 0.26847 5 1 s 0.64801 5 3 s -0.29764
|
|
7 1 s -0.51490
|
|
8.1 1.98351 -0.92410 1 2 s -0.38248 1 1 pz -0.58039 4 1 pz 0.74597
|
|
9.1 0.01663 1.03365 1 2 s -0.95553 1 4 s -0.58890 1 5 s -1.06954 1 1 pz -1.15900
|
|
2 4 s 0.28716 2 5 s 0.45631 4 2 s 0.70807 4 4 s 0.62431
|
|
4 5 s 0.65445 4 1 pz -1.23102
|
|
1.2 2.00000 -0.59374 2 1 px 0.63241 7 1 s 0.80807 7 3 s -0.39494
|
|
2.2 1.46136 -0.41949 1 1 px 0.49054 4 1 px 0.76486
|
|
3.2 0.53851 0.09859 1 1 px 0.86301 4 1 px -0.67069 7 1 s -0.29691
|
|
1.3 2.00000 -11.22199 2 1 s 1.00030
|
|
2.3 2.00000 -0.95368 1 1 py 0.26630 2 2 s 0.79258 5 1 s 0.36492 7 1 s 0.46866
|
|
3.3 2.00000 -0.65012 1 1 py 0.41838 2 4 s -0.25955 2 1 pz 0.40433 4 1 py 0.58726
|
|
7 1 s -0.44521
|
|
4.3 2.00000 -0.53014 2 1 py 0.47353 2 1 pz 0.44224 4 1 py -0.29929 5 1 s 0.72774
|
|
5 3 s -0.42603 7 1 s -0.39851
|
|
5.3 2.00000 -0.42970 1 1 py -0.40466 2 4 s 0.36946 2 1 py 0.49189 2 1 pz -0.31609
|
|
4 1 py 0.66364
|
|
1.4 2.00000 -0.54617 2 1 px 0.67087 7 1 s 0.85944 7 3 s -0.35803
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
20 20 0.97245986
|
|
20 02 -0.17071606
|
|
20 ba -0.07063646
|
|
20 ab 0.07063646
|
|
02 20 -0.06434144
|
|
ba ab 0.05479061
|
|
ab ba 0.05479061
|
|
|
|
Energy: -192.09525602
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
20 aa 0.99602062
|
|
02 aa -0.07355363
|
|
|
|
Energy: -191.86674444
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1746.05 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 31.42 5.91 25.38 0.02
|
|
REAL TIME * 37.86 SEC
|
|
DISK USED * 5.81 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: 32
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 729 conf 1040 CSFs
|
|
N-1 el internal: 1086 conf 2550 CSFs
|
|
N-2 el internal: 775 conf 2716 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 4 ( 2 2 0 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.51 sec, npass= 1 Memory used: 3.09 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.09525602
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 2550
|
|
|
|
Number of internal configurations: 282
|
|
Number of singly external configurations: 194088
|
|
Number of doubly external configurations: 2285720
|
|
Total number of contracted configurations: 2480090
|
|
Total number of uncontracted configurations: 31963682
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57253036
|
|
Zeroth-order valence energy: -17.06153498
|
|
Zeroth-order total energy: -105.95806700
|
|
First-order energy: -86.13718902
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 283554 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 1.02526305 -0.00757892 -192.10283493 -0.00757892 -0.62974237 0.25D-01 0.13D+00 3.62
|
|
2 1 1 1.15800099 -0.68066117 -192.77591718 -0.67308225 -0.00048904 0.30D-03 0.20D-03 3.84
|
|
3 1 1 1.15937852 -0.68299167 -192.77824768 -0.00233050 -0.00137716 0.13D-04 0.35D-05 4.06
|
|
4 1 1 1.15962374 -0.68312603 -192.77838204 -0.00013436 0.00000062 0.51D-06 0.23D-06 4.29
|
|
5 1 1 1.15967164 -0.68314317 -192.77839919 -0.00001715 -0.00004641 0.33D-07 0.94D-08 4.51
|
|
6 1 1 1.15967920 -0.68314566 -192.77840167 -0.00000249 -0.00000033 0.19D-08 0.65D-09 4.74
|
|
7 1 1 1.15968148 -0.68314629 -192.77840231 -0.00000063 -0.00000218 0.14D-09 0.38D-10 4.97
|
|
8 1 1 1.15968182 -0.68314637 -192.77840239 -0.00000008 -0.00000004 0.10D-10 0.28D-11 5.19
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.15968182 -0.63524183 -192.73049784
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00394212 0.00166385
|
|
Space S -0.08455498 0.02586808
|
|
Space P -0.54674472 0.13214988
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.2%
|
|
S 1.9% 1.0%
|
|
P 0.4% 16.6% 7.5%
|
|
|
|
Initialization: 68.8%
|
|
Other: 3.7%
|
|
|
|
Total CPU: 5.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00166385 gnorms= 0.02586808 gnormp= 0.13214988 gnorm= 1.15968182
|
|
ecorri= -0.00394212 ecorrs= -0.08455498 ecorrp= -0.54674472 ecorr= -0.68314637
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022022222 0.9724599
|
|
22222020222222 -0.1707161
|
|
2222202/\22222 0.0998950
|
|
2222/\2/\22222 -0.0907608
|
|
22220222022222 -0.0643414
|
|
|
|
|
|
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 0.00166385 -0.00394211 0.67466739
|
|
Singles 0.02586808 -0.08455489 -0.18186270
|
|
Pairs 0.13214988 -0.54674465 -1.17595106
|
|
Total 1.15968182 -0.63524165 -0.68314637
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.09525602
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.37607530
|
|
One electron energy -497.17472137
|
|
Two electron energy 184.72032064
|
|
Virial quotient -1.00209136
|
|
Correlation energy -0.68314637
|
|
!RSPT2 STATE 1.1 Energy -192.778402385623
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.02526190
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.60578515
|
|
|
|
!RSPT expec <1.1|H|1.1> -192.711489337888
|
|
|
|
Correlation energy -0.71463460
|
|
!RSPT3 STATE 1.1 Energy -192.809890619083
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1746.05 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 45.76 14.34 5.91 25.38 0.02
|
|
REAL TIME * 53.44 SEC
|
|
DISK USED * 5.81 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 Triplet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 5 conf 7 CSFs
|
|
N elec internal: 683 conf 1305 CSFs
|
|
N-1 el internal: 846 conf 3414 CSFs
|
|
N-2 el internal: 405 conf 3712 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 4 ( 2 2 0 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
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: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -191.86674444
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D+00
|
|
Number of N-2 electron functions: 192
|
|
Number of N-1 electron functions: 3414
|
|
|
|
Number of internal configurations: 303
|
|
Number of singly external configurations: 259142
|
|
Number of doubly external configurations: 2236612
|
|
Total number of contracted configurations: 2496057
|
|
Total number of uncontracted configurations: 43608289
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57253036
|
|
Zeroth-order valence energy: -16.47432692
|
|
Zeroth-order total energy: -105.37085894
|
|
First-order energy: -86.49588550
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 287185 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 1.02639040 -0.00791712 -191.87466156 -0.00791712 -0.63465746 0.26D-01 0.14D+00 0.14
|
|
2 1 1 1.16381658 -0.68591653 -192.55266097 -0.67799941 -0.00040285 0.42D-03 0.19D-03 0.39
|
|
3 1 1 1.16490264 -0.68838410 -192.55512854 -0.00246757 -0.00157857 0.19D-04 0.43D-05 0.64
|
|
4 1 1 1.16517768 -0.68854247 -192.55528691 -0.00015837 0.00000928 0.98D-06 0.28D-06 0.90
|
|
5 1 1 1.16524719 -0.68856708 -192.55531153 -0.00002461 -0.00006061 0.70D-07 0.13D-07 1.15
|
|
6 1 1 1.16525610 -0.68856995 -192.55531439 -0.00000287 0.00000034 0.57D-08 0.94D-09 1.41
|
|
7 1 1 1.16525970 -0.68857107 -192.55531551 -0.00000112 -0.00000313 0.53D-09 0.59D-10 1.66
|
|
8 1 1 1.16526010 -0.68857117 -192.55531561 -0.00000010 0.00000003 0.57D-10 0.49D-11 1.93
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.16526010 -0.63899314 -192.50573758
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00287202 0.00172798
|
|
Space S -0.08512984 0.02750919
|
|
Space P -0.55099128 0.13602293
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.0%
|
|
S 5.7% 4.7%
|
|
P 1.0% 55.4% 19.2%
|
|
|
|
Initialization: 4.1%
|
|
Other: 8.8%
|
|
|
|
Total CPU: 1.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00172798 gnorms= 0.02750919 gnormp= 0.13602293 gnorm= 1.16526010
|
|
ecorri= -0.00287202 ecorrs= -0.08512984 ecorrp= -0.55099128 ecorr= -0.68857117
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202//22222 0.9960206
|
|
2222022//22222 -0.0735536
|
|
|
|
|
|
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 0.00172798 -0.00287200 0.68238121
|
|
Singles 0.02750919 -0.08512968 -0.18346957
|
|
Pairs 0.13602293 -0.55099120 -1.18748280
|
|
Total 1.16526010 -0.63899288 -0.68857117
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.86674444
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.86868687
|
|
One electron energy -496.89461148
|
|
Two electron energy 184.66329754
|
|
Virial quotient -0.99837521
|
|
Correlation energy -0.68857117
|
|
!RSPT2 STATE 1.1 Energy -192.555315608868
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.41502408
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.05481689
|
|
|
|
!RSPT expec <1.1|H|1.1> -192.480017719805
|
|
|
|
Correlation energy -0.71462292
|
|
!RSPT3 STATE 1.1 Energy -192.581367359194
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1746.05 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 57.27 11.51 14.34 5.91 25.38 0.02
|
|
REAL TIME * 65.87 SEC
|
|
DISK USED * 5.81 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: 32
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 729 conf 1040 CSFs
|
|
N-1 el internal: 1086 conf 2550 CSFs
|
|
N-2 el internal: 775 conf 2716 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 4 ( 2 2 0 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.09525602
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 2550
|
|
|
|
Number of internal configurations: 282
|
|
Number of singly external configurations: 194088
|
|
Number of doubly external configurations: 2285720
|
|
Total number of contracted configurations: 2480090
|
|
Total number of uncontracted configurations: 31963682
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57253036
|
|
Zeroth-order valence energy: -11.10908787
|
|
Zeroth-order total energy: -100.00561990
|
|
First-order energy: -92.08963612
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 283554 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 1.02425941 -0.00727782 -192.10253384 -0.00727782 -0.62828263 0.24D-01 0.13D+00 0.14
|
|
2 1 1 1.15682040 -0.67891939 -192.77417540 -0.67164156 -0.00057286 0.28D-03 0.20D-03 0.36
|
|
3 1 1 1.15818337 -0.68120034 -192.77645635 -0.00228095 -0.00134257 0.12D-04 0.34D-05 0.59
|
|
4 1 1 1.15842620 -0.68133209 -192.77658810 -0.00013175 -0.00000346 0.46D-06 0.22D-06 0.81
|
|
5 1 1 1.15847267 -0.68134868 -192.77660470 -0.00001660 -0.00004474 0.28D-07 0.90D-08 1.04
|
|
6 1 1 1.15848021 -0.68135115 -192.77660717 -0.00000247 -0.00000057 0.16D-08 0.61D-09 1.28
|
|
7 1 1 1.15848239 -0.68135175 -192.77660777 -0.00000060 -0.00000207 0.11D-09 0.35D-10 1.50
|
|
8 1 1 1.15848272 -0.68135183 -192.77660785 -0.00000008 -0.00000006 0.76D-11 0.26D-11 1.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.15848272 -0.63380702 -192.72906303
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00386445 0.00158482
|
|
Space S -0.08362991 0.02499635
|
|
Space P -0.54631265 0.13190156
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 5.2% 2.9%
|
|
P 1.2% 50.6% 25.0%
|
|
|
|
Initialization: 4.7%
|
|
Other: 9.3%
|
|
|
|
Total CPU: 1.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00158482 gnorms= 0.02499635 gnormp= 0.13190156 gnorm= 1.15848272
|
|
ecorri= -0.00386445 ecorrs= -0.08362991 ecorrp= -0.54631265 ecorr= -0.68135183
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022022222 0.9724599
|
|
22222020222222 -0.1707161
|
|
2222202/\22222 0.0998950
|
|
2222/\2/\22222 -0.0907608
|
|
22220222022222 -0.0643414
|
|
|
|
|
|
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 0.00158482 -0.00386444 0.67304298
|
|
Singles 0.02499635 -0.08362982 -0.17980666
|
|
Pairs 0.13190156 -0.54631259 -1.17458815
|
|
Total 1.15848272 -0.63380685 -0.68135183
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.09525602
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.38173232
|
|
One electron energy -497.17349729
|
|
Two electron energy 184.72089111
|
|
Virial quotient -1.00205256
|
|
Correlation energy -0.68135183
|
|
!RSPT2 STATE 1.1 Energy -192.776607849404
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.02737684
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.61116044
|
|
|
|
!RSPT expec <1.1|H|1.1> -192.711774653707
|
|
|
|
Correlation energy -0.71422622
|
|
!RSPT3 STATE 1.1 Energy -192.809482230556
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1746.05 500 700 610 900 950 970 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 20.02 500 610 700 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 * 68.14 10.87 11.51 14.34 5.91 25.38 0.02
|
|
REAL TIME * 77.72 SEC
|
|
DISK USED * 5.81 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 Triplet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 5 conf 7 CSFs
|
|
N elec internal: 683 conf 1305 CSFs
|
|
N-1 el internal: 846 conf 3414 CSFs
|
|
N-2 el internal: 405 conf 3712 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 4 ( 2 2 0 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
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: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -191.86674444
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D+00
|
|
Number of N-2 electron functions: 192
|
|
Number of N-1 electron functions: 3414
|
|
|
|
Number of internal configurations: 303
|
|
Number of singly external configurations: 259142
|
|
Number of doubly external configurations: 2236612
|
|
Total number of contracted configurations: 2496057
|
|
Total number of uncontracted configurations: 43608289
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57253036
|
|
Zeroth-order valence energy: -10.73095833
|
|
Zeroth-order total energy: -99.62749035
|
|
First-order energy: -92.23925409
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 287185 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 1.02310472 -0.00693142 -191.87367586 -0.00693142 -0.62868292 0.23D-01 0.13D+00 0.14
|
|
2 1 1 1.15841270 -0.67810825 -192.54485269 -0.67117683 -0.00045265 0.33D-03 0.18D-03 0.40
|
|
3 1 1 1.15925289 -0.68032662 -192.54707106 -0.00221837 -0.00144758 0.15D-04 0.38D-05 0.65
|
|
4 1 1 1.15950496 -0.68046922 -192.54721366 -0.00014260 -0.00000049 0.63D-06 0.24D-06 0.90
|
|
5 1 1 1.15956233 -0.68048955 -192.54723399 -0.00002033 -0.00005260 0.39D-07 0.11D-07 1.15
|
|
6 1 1 1.15957058 -0.68049227 -192.54723671 -0.00000272 -0.00000043 0.24D-08 0.69D-09 1.41
|
|
7 1 1 1.15957332 -0.68049303 -192.54723747 -0.00000076 -0.00000252 0.18D-09 0.41D-10 1.66
|
|
8 1 1 1.15957369 -0.68049312 -192.54723756 -0.00000009 -0.00000004 0.13D-10 0.30D-11 1.91
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.15957369 -0.63262101 -192.49936545
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00256324 0.00120479
|
|
Space S -0.08167466 0.02403675
|
|
Space P -0.54838311 0.13433214
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 5.8% 5.8%
|
|
P 0.5% 52.4% 19.4%
|
|
|
|
Initialization: 5.2%
|
|
Other: 10.5%
|
|
|
|
Total CPU: 1.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00120479 gnorms= 0.02403675 gnormp= 0.13433214 gnorm= 1.15957369
|
|
ecorri= -0.00256324 ecorrs= -0.08167466 ecorrp= -0.54838311 ecorr= -0.68049312
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202//22222 0.9960206
|
|
2222022//22222 -0.0735536
|
|
|
|
|
|
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 0.00120479 -0.00256323 0.67497852
|
|
Singles 0.02403675 -0.08167455 -0.17571028
|
|
Pairs 0.13433214 -0.54838304 -1.17976135
|
|
Total 1.15957369 -0.63262082 -0.68049312
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.86674444
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.86442790
|
|
One electron energy -496.89999434
|
|
Two electron energy 184.67675844
|
|
Virial quotient -0.99835537
|
|
Correlation energy -0.68049312
|
|
!RSPT2 STATE 1.1 Energy -192.547237559882
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.41346869
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.05086375
|
|
|
|
!RSPT expec <1.1|H|1.1> -192.481469573232
|
|
|
|
Correlation energy -0.71281912
|
|
!RSPT3 STATE 1.1 Energy -192.579563561138
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1746.05 500 700 610 900 950 970 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 20.02 500 610 700 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 * 79.66 11.51 10.87 11.51 14.34 5.91 25.38 0.02
|
|
REAL TIME * 90.24 SEC
|
|
DISK USED * 5.81 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -192.579563561138
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-192.57956356 -192.80948223 -192.58136736 -192.80989062 -191.86674444
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|