1783 lines
79 KiB
Plaintext
1783 lines
79 KiB
Plaintext
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Working directory : /state/partition1/1193458/molpro.VCdNNK6GOY/
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Global scratch directory : /state/partition1/1193458/molpro.VCdNNK6GOY/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1193458/molpro.VCdNNK6GOY/
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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(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including sigma and sig
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memory,2000,m
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file,2,acet_sa3cas7_avtz_b2.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,11,3,5,1
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closed,7,1,4,1
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wf,32,1,0
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wf,32,3,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,32,1,0}
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{RS3,shift=0.3
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wf,32,3,0}
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{RS3,shift=0.3
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wf,32,3,0
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state,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,32,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,3,0
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state,1,2}
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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 * acetone, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including sig
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64 bit serial version DATE: 19-Dec-21 TIME: 10:26:27
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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_sa3cas7_avtz_b2.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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -1.69023670 0.19632227 0.19523649
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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(1:3) = -192.07818705 -191.87599512 -191.84159065
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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(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 13.87930253 13.87930253 13.87930253
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -5.08528816 -5.08528816 -5.08528816
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.24752469 0.11643107 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 3.90223923
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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: 6.74 SEC, REAL TIME: 8.93 SEC
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SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 3.99 SEC, REAL TIME: 5.29 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 * 25.38 25.25 0.02
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REAL TIME * 30.86 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: 13 ( 7 1 4 1 )
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Number of active orbitals: 7 ( 4 2 1 0 )
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Number of external orbitals: 302 ( 96 65 86 55 )
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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: 152 (321 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 108 (304 determinants, 1225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1770 ( 34 closed/active, 1136 closed/virtual, 0 active/active, 600 active/virtual )
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Total number of variables: 2699
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 10 8 0 -191.93192427 -191.93192427 -0.00000000 0.00000007 0.00000000 0.00000000 0.64E-06 4.76
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-09)
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Final energy: -191.93192427
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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 0.99825
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2.1 2.00000 0.00000 1 1 s 1.00061
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3.1 2.00000 0.00000 2 1 s 1.00098
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4.1 2.00000 0.00000 4 2 s 0.87123 4 1 pz 0.28530
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5.1 2.00000 0.00000 1 2 s 0.44108 2 2 s 0.66155 4 2 s -0.33722 7 1 s 0.35691
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6.1 2.00000 0.00000 1 2 s -0.54852 1 1 pz 0.25901 2 2 s 0.33777 2 1 py 0.48099
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5 1 s 0.39974 7 1 s 0.45214
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7.1 2.00000 0.00000 2 1 pz 0.60342 2 1 py 0.29198 5 1 s 0.64678 5 3 s -0.31647
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7 1 s -0.50354
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8.1 1.00000 0.00000 1 2 s -0.35806 1 1 pz -0.60075 4 1 pz 0.77583
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9.1 1.00000 0.00000 1 5 s -1.29466 1 4 pz 0.71636 2 4 s 0.99741 2 5 s 2.06287
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2 4 pz -0.58046 2 4 py -0.43946 5 4 s 1.29786 7 3 s -0.81089
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7 4 s -1.84599
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10.1 1.00000 0.00000 1 4 s -1.07804 1 5 s -4.09653 1 4 pz 1.48920 1 3 d0 0.39164
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1 3 d2+ 0.43738 2 4 s 0.42071 2 5 s 2.36379 2 3 py -0.62432
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2 4 py -1.38500 2 3 d0 0.44455 4 5 s -0.58924 5 3 s 1.25091
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5 4 s 2.34509 5 3 pz -0.34823 7 3 s -0.35704 7 4 s -0.92277
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7 3 pz 0.25738 7 3 px 0.32910
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11.1 1.00000 0.00000 1 2 s -0.86871 1 4 s -0.56030 1 5 s -0.92395 1 1 pz -1.10451
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2 5 s 0.29289 4 2 s 0.66687 4 4 s 0.62468 4 5 s 0.65660
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4 1 pz -1.32730
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1.2 2.00000 0.00000 2 1 px 0.65102 7 1 s 0.79701 7 3 s -0.43326
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2.2 1.00000 0.00000 1 1 px 0.43767 4 1 px 0.81578
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3.2 1.00000 0.00000 1 1 px 0.83568 4 1 px -1.11227 4 3 px 0.41336
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1.3 2.00000 0.00000 2 1 s 1.00025
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2.3 2.00000 0.00000 1 1 py 0.30987 2 2 s 0.79798 2 4 s -0.26443 5 1 s 0.35373
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7 1 s 0.44931
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3.3 2.00000 0.00000 1 1 py 0.54167 2 4 s -0.36835 2 1 py -0.25284 2 1 pz 0.54164
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7 1 s -0.55310 7 3 s 0.28120
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4.3 2.00000 0.00000 1 1 py -0.32044 2 4 s 0.29536 2 1 py 0.60421 2 1 pz 0.33776
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5 1 s 0.74785 5 3 s -0.39309 7 1 s -0.29642
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5.3 1.00000 0.00000 4 1 py 0.92764 5 3 s 0.26822 7 3 s -0.25973
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1.4 2.00000 0.00000 2 1 px 0.69084 7 1 s 0.85200 7 3 s -0.40687
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CI Coefficients of symmetry 1
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=============================
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2000 20 2 0.97160319
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2000 02 2 -0.12356795
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2000 ba 2 -0.10823614
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2000 ab 2 0.10823614
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0002 20 2 -0.06180471
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a00b ba 2 0.05419273
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b00a ab 2 0.05419273
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Energy: -192.07818706
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CI Coefficients of symmetry 3
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=============================
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20a0 20 b 0.45568666 -0.52331704
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20b0 20 a -0.45568666 0.52331704
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2b00 20 a 0.52271035 0.45549391
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2a00 20 b -0.52271035 -0.45549391
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20b0 02 a 0.05473486 -0.06345592
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20a0 02 b -0.05473486 0.06345592
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2b00 02 a -0.05878764 -0.05138729
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2a00 02 b 0.05878764 0.05138729
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Energy: -191.87599512 -191.84159065
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|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -192.078187055284
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.79892192
|
|
One electron energy -499.26989673
|
|
Two electron energy 187.51571133
|
|
Virial ratio 1.99626173
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.69023661
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.29587155
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -191.875995119847
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 191.37259577
|
|
One electron energy -492.63832132
|
|
Two electron energy 181.08632786
|
|
Virial ratio 2.00263047
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.19632250
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.49896935
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -191.841590647187
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 191.27968816
|
|
One electron energy -491.69729583
|
|
Two electron energy 180.17970685
|
|
Virial ratio 2.00293760
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.19523818
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.49621345
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -1.690236605904 au = -4.295871552834 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> 0.196322504025 au = 0.498969349779 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> 0.195238177198 au = 0.496213446402 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> -0.247524682528 au = -0.629103782620 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> 0.116431066213 au = 0.295918869266 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.73255 4 1 s 0.99825
|
|
2.1 2.00000 -11.41995 1 1 s 1.00061
|
|
3.1 2.00000 -11.29410 2 1 s 1.00098
|
|
4.1 2.00000 -1.29557 4 2 s 0.87123 4 1 pz 0.28530
|
|
5.1 2.00000 -1.11182 1 2 s 0.44108 2 2 s 0.66155 4 2 s -0.33722 7 1 s 0.35691
|
|
6.1 2.00000 -0.77859 1 2 s -0.54852 1 1 pz 0.25901 2 2 s 0.33777 2 1 py 0.48099
|
|
5 1 s 0.39974 7 1 s 0.45214
|
|
7.1 2.00000 -0.64760 2 1 pz 0.60342 2 1 py 0.29198 5 1 s 0.64678 5 3 s -0.31647
|
|
7 1 s -0.50354
|
|
8.1 1.97917 -1.01739 1 2 s -0.35741 1 1 pz -0.60002 4 1 pz 0.77686
|
|
9.1 0.33343 0.00516 1 4 s 0.30498 1 5 s 0.73086 2 4 s 0.69250 2 5 s 0.74960
|
|
2 4 pz -0.44912 5 3 s -0.37892 7 3 s -0.55791 7 4 s -1.21950
|
|
10.1 0.33338 0.03107 1 4 s -1.05457 1 5 s -4.22999 1 4 pz 1.65169 1 3 d0 0.41896
|
|
1 3 d2+ 0.43069 2 4 s 0.82948 2 5 s 3.04444 2 3 py -0.62963
|
|
2 4 pz -0.39726 2 4 py -1.43222 2 3 d0 0.45172 4 5 s -0.64039
|
|
5 3 s 1.21211 5 4 s 2.67942 5 3 pz -0.33286 7 3 s -0.68907
|
|
7 4 s -1.66626 7 3 pz 0.25717 7 3 px 0.37836
|
|
11.1 0.02093 0.91911 1 2 s -0.86912 1 4 s -0.56338 1 5 s -0.93983 1 1 pz -1.10477
|
|
2 5 s 0.31260 4 2 s 0.66681 4 4 s 0.62435 4 5 s 0.65377
|
|
4 1 pz -1.32718
|
|
1.2 2.00000 -0.65649 2 1 px 0.65102 7 1 s 0.79701 7 3 s -0.43326
|
|
2.2 1.94707 -0.65339 1 1 px 0.42500 4 1 px 0.83249
|
|
3.2 0.05296 0.27197 1 1 px 0.84219 4 1 px -1.09982 4 3 px 0.41316
|
|
1.3 2.00000 -11.29411 2 1 s 1.00025
|
|
2.3 2.00000 -1.02613 1 1 py 0.30987 2 2 s 0.79798 2 4 s -0.26443 5 1 s 0.35373
|
|
7 1 s 0.44931
|
|
3.3 2.00000 -0.69503 1 1 py 0.54167 2 4 s -0.36835 2 1 py -0.25284 2 1 pz 0.54164
|
|
7 1 s -0.55310 7 3 s 0.28120
|
|
4.3 2.00000 -0.58869 1 1 py -0.32044 2 4 s 0.29536 2 1 py 0.60421 2 1 pz 0.33776
|
|
5 1 s 0.74785 5 3 s -0.39309 7 1 s -0.29642
|
|
5.3 1.33306 -0.41387 4 1 py 0.92764 5 3 s 0.26822 7 3 s -0.25973
|
|
1.4 2.00000 -0.60868 2 1 px 0.69084 7 1 s 0.85200 7 3 s -0.40687
|
|
|
|
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
|
|
=============================
|
|
|
|
2000 20 2 0.96800387
|
|
2000 ab 2 0.12479547
|
|
2000 ba 2 -0.12479547
|
|
2000 02 2 -0.12002310
|
|
0002 20 2 -0.06145897
|
|
a00b ba 2 0.05337176
|
|
b00a ab 2 0.05337176
|
|
|
|
Energy: -192.07818706
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
20a0 20 b 0.16583061 -0.67460861
|
|
20b0 20 a -0.16583061 0.67460861
|
|
2a00 20 b -0.67437327 -0.16574817
|
|
2b00 20 a 0.67437327 0.16574817
|
|
20b0 02 a 0.02179661 -0.08074951
|
|
20a0 02 b -0.02179661 0.08074951
|
|
2a00 02 b 0.07834107 0.01704190
|
|
2b00 02 a -0.07834107 -0.01704190
|
|
|
|
Energy: -191.87599512 -191.84159065
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1758.04 500 700 610 900 950 970 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 * 33.51 8.12 25.25 0.02
|
|
REAL TIME * 39.68 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 127 conf 152 CSFs
|
|
N elec internal: 19959 conf 50764 CSFs
|
|
N-1 el internal: 18284 conf 69520 CSFs
|
|
N-2 el internal: 7910 conf 38656 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 65 86 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.49 sec, npass= 1 Memory used: 3.92 MW
|
|
|
|
|
|
Number of p-space configurations: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.07818706
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-05
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 69520
|
|
|
|
Number of internal configurations: 12998
|
|
Number of singly external configurations: 5341756
|
|
Number of doubly external configurations: 2941716
|
|
Total number of contracted configurations: 8296470
|
|
Total number of uncontracted configurations: 450625698
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.77D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57330054
|
|
Zeroth-order valence energy: -16.00423241
|
|
Zeroth-order total energy: -104.90153461
|
|
First-order energy: -87.17665244
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6382236 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 846576 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 1.04277221 -0.01283166 -192.09101872 -0.01283166 -0.66045010 0.43D-01 0.14D+00 5.69
|
|
2 1 1 1.17306363 -0.69174005 -192.76992711 -0.67890839 0.00348567 0.17D-02 0.11D-02 10.39
|
|
3 1 1 1.16661883 -0.69584957 -192.77403663 -0.00410952 -0.00434955 0.16D-03 0.46D-04 15.08
|
|
4 1 1 1.16731853 -0.69638199 -192.77456904 -0.00053241 0.00069674 0.16D-04 0.49D-05 19.81
|
|
5 1 1 1.16741706 -0.69643963 -192.77462669 -0.00005765 -0.00030158 0.20D-05 0.50D-06 24.82
|
|
6 1 1 1.16740189 -0.69643809 -192.77462515 0.00000154 0.00007594 0.27D-06 0.67D-07 29.75
|
|
7 1 1 1.16741790 -0.69644327 -192.77463032 -0.00000517 -0.00002959 0.38D-07 0.89D-08 34.46
|
|
8 1 1 1.16741355 -0.69644203 -192.77462908 0.00000124 0.00000909 0.55D-08 0.13D-08 39.14
|
|
9 1 1 1.16741567 -0.69644266 -192.77462971 -0.00000063 -0.00000346 0.84D-09 0.19D-09 43.78
|
|
10 1 1 1.16741499 -0.69644245 -192.77462951 0.00000021 0.00000117 0.13D-09 0.28D-10 48.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
10 1 1 1.16741499 -0.64621796 -192.72440501
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00560599 0.00270157
|
|
Space S -0.10778445 0.03819511
|
|
Space P -0.53282751 0.12651830
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.9%
|
|
S 12.8% 7.7%
|
|
P 0.1% 64.5% 1.7%
|
|
|
|
Initialization: 7.9%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 48.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00270157 gnorms= 0.03819511 gnormp= 0.12651830 gnorm= 1.16741499
|
|
ecorri= -0.00560599 ecorrs= -0.10778445 ecorrp= -0.53282751 ecorr= -0.69644245
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222200022022222 0.9680039
|
|
222220002/\22222 0.1764875
|
|
2222200020222222 -0.1200231
|
|
2222/00\2/\22222 -0.0883169
|
|
2222000222022222 -0.0614590
|
|
2222/00\22022222 0.0533531
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
47 10.1 9.1 21.3 21.3 1 1 1 0.16219466
|
|
36 9.1 9.1 21.3 21.3 1 1 1 0.14524432
|
|
47 10.1 9.1 24.3 24.3 1 1 1 0.12809556
|
|
36 9.1 9.1 24.3 24.3 1 1 1 0.11489492
|
|
47 10.1 9.1 21.3 24.3 1 1 1 0.11373138
|
|
47 10.1 9.1 23.3 24.3 1 1 1 -0.10637656
|
|
47 10.1 9.1 39.3 39.3 1 1 1 0.10551014
|
|
36 9.1 9.1 21.3 24.3 1 1 1 0.10227630
|
|
47 10.1 9.1 23.3 23.3 1 1 1 0.09998986
|
|
36 9.1 9.1 23.3 24.3 1 1 1 -0.09539061
|
|
36 9.1 9.1 39.3 39.3 1 1 1 0.09391508
|
|
47 10.1 9.1 24.3 39.3 1 1 1 -0.09365159
|
|
47 10.1 9.1 21.3 22.3 1 1 1 0.09180853
|
|
47 10.1 9.1 21.3 27.3 1 1 1 -0.08968512
|
|
36 9.1 9.1 23.3 23.3 1 1 1 0.08948308
|
|
47 10.1 9.1 21.3 23.3 1 1 1 -0.08885160
|
|
47 10.1 9.1 23.3 39.3 1 1 1 0.08656144
|
|
36 9.1 9.1 24.3 39.3 1 1 1 -0.08368761
|
|
47 10.1 9.1 33.1 33.1 1 1 1 0.08339484
|
|
47 10.1 9.1 27.1 27.1 1 1 1 0.08240190
|
|
36 9.1 9.1 21.3 22.3 1 1 1 0.08222814
|
|
36 9.1 9.1 21.3 27.3 1 1 1 -0.08006884
|
|
36 9.1 9.1 21.3 23.3 1 1 1 -0.07984071
|
|
36 9.1 9.1 23.3 39.3 1 1 1 0.07728304
|
|
36 9.1 9.1 33.1 33.1 1 1 1 0.07403946
|
|
36 9.1 9.1 27.1 27.1 1 1 1 0.07242126
|
|
47 10.1 9.1 22.3 22.3 1 1 1 0.06998610
|
|
47 10.1 9.1 14.3 21.3 1 1 1 0.06947264
|
|
47 10.1 9.1 21.3 39.3 1 1 1 -0.06753876
|
|
47 10.1 9.1 27.3 27.3 1 1 1 0.06743421
|
|
47 10.1 9.1 25.3 25.3 1 1 1 0.06549556
|
|
47 10.1 9.1 14.3 24.3 1 1 1 0.06479583
|
|
47 10.1 9.1 15.3 21.3 1 1 1 0.06327424
|
|
47 10.1 9.1 8.3 24.3 1 1 1 -0.06314031
|
|
47 10.1 9.1 15.3 24.3 1 1 1 0.06302005
|
|
36 9.1 9.1 14.3 21.3 1 1 1 0.06265324
|
|
36 9.1 9.1 22.3 22.3 1 1 1 0.06243362
|
|
47 10.1 9.1 36.1 36.1 1 1 1 0.06141939
|
|
36 9.1 9.1 21.3 39.3 1 1 1 -0.06051557
|
|
47 10.1 9.1 66.1 66.1 1 1 1 0.06045340
|
|
36 9.1 9.1 27.3 27.3 1 1 1 0.06009213
|
|
47 10.1 9.1 24.3 27.3 1 1 1 -0.06009213
|
|
47 10.1 9.1 33.3 39.3 1 1 1 0.05911989
|
|
47 10.1 9.1 12.3 24.3 1 1 1 0.05873013
|
|
47 10.1 9.1 33.4 33.4 1 1 1 0.05855849
|
|
36 9.1 9.1 14.3 24.3 1 1 1 0.05842197
|
|
36 9.1 9.1 25.3 25.3 1 1 1 0.05816886
|
|
59 11.1 9.1 21.3 21.3 1 1 1 -0.05805892
|
|
47 10.1 9.1 14.3 14.3 1 1 1 0.05743699
|
|
47 10.1 9.1 15.3 23.3 1 1 1 -0.05735613
|
|
47 10.1 9.1 32.1 32.1 1 1 1 0.05710603
|
|
36 9.1 9.1 15.3 21.3 1 1 1 0.05694203
|
|
36 9.1 9.1 8.3 24.3 1 1 1 -0.05688184
|
|
36 9.1 9.1 15.3 24.3 1 1 1 0.05674010
|
|
47 10.1 9.1 24.3 33.3 1 1 1 -0.05631212
|
|
47 10.1 9.1 8.3 23.3 1 1 1 0.05574799
|
|
47 10.1 9.1 12.3 23.3 1 1 1 -0.05473972
|
|
36 9.1 9.1 66.1 66.1 1 1 1 0.05443925
|
|
36 9.1 9.1 24.3 27.3 1 1 1 -0.05381188
|
|
47 10.1 9.1 23.3 33.3 1 1 1 0.05286808
|
|
36 9.1 9.1 33.3 39.3 1 1 1 0.05274443
|
|
36 9.1 9.1 12.3 24.3 1 1 1 0.05273465
|
|
36 9.1 9.1 36.1 36.1 1 1 1 0.05210409
|
|
47 10.1 9.1 20.3 24.3 1 1 1 0.05207379
|
|
63 11.1 11.1 21.3 21.3 1 1 1 0.05190409
|
|
36 9.1 9.1 14.3 14.3 1 1 1 0.05157056
|
|
36 9.1 9.1 33.4 33.4 1 1 1 0.05155177
|
|
36 9.1 9.1 15.3 23.3 1 1 1 -0.05152674
|
|
47 10.1 9.1 24.3 35.3 1 1 1 0.05127521
|
|
47 10.1 9.1 16.3 24.3 1 1 1 -0.05105319
|
|
47 10.1 9.1 13.3 24.3 1 1 1 -0.05038207
|
|
36 9.1 9.1 24.3 33.3 1 1 1 -0.05033975
|
|
47 10.1 9.1 16.2 16.2 1 1 1 0.05022228
|
|
36 9.1 9.1 8.3 23.3 1 1 1 0.05014214
|
|
|
|
|
|
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 0.00270157 -0.00560599 0.68435858
|
|
Singles 0.03819511 -0.10778416 -0.23232275
|
|
Pairs 0.12651830 -0.53282736 -1.14847828
|
|
Total 1.16741499 -0.64621750 -0.69644245
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.07818706
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.59408173
|
|
One electron energy -497.76972539
|
|
Two electron energy 185.31909754
|
|
Virial quotient -1.00093745
|
|
Correlation energy -0.69644245
|
|
!RSPT2 STATE 1.1 Energy -192.774629507663
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.38062764
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.50897560
|
|
|
|
!RSPT expec <1.1|H|1.1> -192.703947419460
|
|
|
|
Correlation energy -0.73052191
|
|
!RSPT3 STATE 1.1 Energy -192.808708965698
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1758.04 500 700 610 900 950 970 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 * 188.04 154.54 8.12 25.25 0.02
|
|
REAL TIME * 198.27 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: 3 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 68 conf 108 CSFs
|
|
N elec internal: 15909 conf 42259 CSFs
|
|
N-1 el internal: 12884 conf 57928 CSFs
|
|
N-2 el internal: 4622 conf 35182 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 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 -191.87599512
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-04
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 57928
|
|
|
|
Number of internal configurations: 10576
|
|
Number of singly external configurations: 4423784
|
|
Number of doubly external configurations: 2941414
|
|
Total number of contracted configurations: 7375774
|
|
Total number of uncontracted configurations: 409554386
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57330054
|
|
Zeroth-order valence energy: -19.64988181
|
|
Zeroth-order total energy: -108.54718401
|
|
First-order energy: -83.32881111
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03648649 -0.01094595 -191.88694107 -0.01094595 -0.59370741 0.36D-01 0.12D+00 2.45
|
|
2 1 1 1.16135068 -0.66001156 -192.53600668 -0.64906561 -0.00199651 0.66D-03 0.27D-03 6.38
|
|
3 1 1 1.16642049 -0.66480427 -192.54079939 -0.00479271 -0.00186620 0.27D-04 0.63D-05 10.35
|
|
4 1 1 1.16696977 -0.66507627 -192.54107139 -0.00027200 -0.00008903 0.13D-05 0.45D-06 14.28
|
|
5 1 1 1.16709769 -0.66512002 -192.54111514 -0.00004375 -0.00006826 0.98D-07 0.23D-07 18.18
|
|
6 1 1 1.16712084 -0.66512731 -192.54112243 -0.00000730 -0.00000588 0.82D-08 0.22D-08 22.08
|
|
7 1 1 1.16712776 -0.66512948 -192.54112460 -0.00000217 -0.00000345 0.81D-09 0.17D-09 26.27
|
|
8 1 1 1.16712927 -0.66512988 -192.54112500 -0.00000039 -0.00000043 0.88D-10 0.20D-10 30.21
|
|
9 1 1 1.16712977 -0.66513001 -192.54112513 -0.00000013 -0.00000022 0.10D-10 0.20D-11 34.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.16712977 -0.61499108 -192.49098620
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01294893 0.00720492
|
|
Space S -0.10880338 0.03893315
|
|
Space P -0.49323877 0.12099170
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.8%
|
|
S 13.4% 8.9%
|
|
P 0.2% 67.1% 1.9%
|
|
|
|
Initialization: 1.0%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 34.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00720492 gnorms= 0.03893315 gnormp= 0.12099170 gnorm= 1.16712977
|
|
ecorri= -0.01294893 ecorrs= -0.10880338 ecorrp= -0.49323877 ecorr= -0.66513001
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/00220222\2 0.9537078
|
|
222220/0220222\2 -0.2345200
|
|
22222/00202222\2 -0.1107909
|
|
22222/002/\222\2 -0.0737491
|
|
22220/02220222\2 -0.0626783
|
|
2222//0\2/\222\2 0.0621968
|
|
|
|
|
|
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 0.00720492 -0.01294892 0.63712065
|
|
Singles 0.03893315 -0.10880332 -0.23534771
|
|
Pairs 0.12099170 -0.49323874 -1.06690295
|
|
Total 1.16712977 -0.61499097 -0.66513001
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.87599512
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.05500004
|
|
One electron energy -492.82925772
|
|
Two electron energy 180.61213426
|
|
Virial quotient -1.00253118
|
|
Correlation energy -0.66513001
|
|
!RSPT2 STATE 1.3 Energy -192.541125126200
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.05052426
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.12841145
|
|
|
|
!RSPT expec <1.3|H|1.3> -192.465159294936
|
|
|
|
Correlation energy -0.68763108
|
|
!RSPT3 STATE 1.3 Energy -192.563626201220
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1758.04 500 700 610 900 950 970 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 * 308.97 120.93 154.54 8.12 25.25 0.02
|
|
REAL TIME * 322.20 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 68 conf 108 CSFs
|
|
N elec internal: 15909 conf 42259 CSFs
|
|
N-1 el internal: 12884 conf 57928 CSFs
|
|
N-2 el internal: 4622 conf 35182 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 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
|
|
2 -191.84159065
|
|
1 -191.87599512
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 57928
|
|
|
|
Number of internal configurations: 10576
|
|
Number of singly external configurations: 4423784
|
|
Number of doubly external configurations: 2941414
|
|
Total number of contracted configurations: 7375774
|
|
Total number of uncontracted configurations: 409554386
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.39D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57330054
|
|
Zeroth-order valence energy: -20.27055720
|
|
Zeroth-order total energy: -109.16785940
|
|
First-order energy: -82.67373124
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 791540 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.03719275 -0.01115782 -191.85274847 -0.01115782 -0.58630367 0.37D-01 0.11D+00 3.11
|
|
2 1 2 1.15764153 -0.65302635 -192.49461700 -0.64186852 -0.00194530 0.68D-03 0.28D-03 7.10
|
|
3 1 2 1.16353396 -0.65808042 -192.49967107 -0.00505407 -0.00182844 0.26D-04 0.62D-05 11.35
|
|
4 1 2 1.16411361 -0.65835945 -192.49995009 -0.00027902 -0.00008933 0.16D-05 0.44D-06 15.28
|
|
5 1 2 1.16424034 -0.65840287 -192.49999352 -0.00004342 -0.00006673 0.12D-06 0.25D-07 19.17
|
|
6 1 2 1.16426453 -0.65841051 -192.50000115 -0.00000764 -0.00000613 0.14D-07 0.29D-08 23.10
|
|
7 1 2 1.16427183 -0.65841279 -192.50000344 -0.00000229 -0.00000346 0.15D-08 0.26D-09 27.06
|
|
8 1 2 1.16427360 -0.65841327 -192.50000392 -0.00000048 -0.00000048 0.21D-09 0.37D-10 31.30
|
|
9 1 2 1.16427421 -0.65841343 -192.50000408 -0.00000016 -0.00000023 0.25D-10 0.41D-11 35.41
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.16427421 -0.60913117 -192.45072182
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01311473 0.00738248
|
|
Space S -0.10987430 0.03958917
|
|
Space P -0.48614214 0.11730256
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.8%
|
|
S 12.7% 8.6%
|
|
P 0.1% 66.5% 1.8%
|
|
|
|
Initialization: 0.9%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 35.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00738248 gnorms= 0.03958917 gnormp= 0.11730256 gnorm= 1.16427421
|
|
ecorri= -0.01311473 ecorrs= -0.10987430 ecorrp= -0.48614214 ecorr= -0.65841343
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220/0220222\2 0.9540407
|
|
22222/00220222\2 0.2344033
|
|
222220/0202222\2 -0.1141971
|
|
2222/0/\2/\222\2 0.0632688
|
|
222200/2220222\2 -0.0629091
|
|
222220/02/\222\2 -0.0609764
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00738248 -0.01311472 0.63006174
|
|
Singles 0.03958917 -0.10987423 -0.23752747
|
|
Pairs 0.11730256 -0.48614210 -1.05094770
|
|
Total 1.16427421 -0.60913105 -0.65841343
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.84159065
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.01542914
|
|
One electron energy -492.00778531
|
|
Two electron energy 179.83178289
|
|
Virial quotient -1.00252363
|
|
Correlation energy -0.65841343
|
|
!RSPT2 STATE 2.3 Energy -192.500004080077
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.08695427
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.22100124
|
|
|
|
!RSPT expec <2.3|H|2.3> -192.427370341271
|
|
|
|
Correlation energy -0.68200823
|
|
!RSPT3 STATE 2.3 Energy -192.523598876439
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1758.04 500 700 610 900 950 970 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 * 431.00 122.03 120.93 154.54 8.12 25.25 0.02
|
|
REAL TIME * 447.06 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 127 conf 152 CSFs
|
|
N elec internal: 19959 conf 50764 CSFs
|
|
N-1 el internal: 18284 conf 69520 CSFs
|
|
N-2 el internal: 7910 conf 38656 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 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 -192.07818706
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-05
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 69520
|
|
|
|
Number of internal configurations: 12998
|
|
Number of singly external configurations: 5341756
|
|
Number of doubly external configurations: 2941716
|
|
Total number of contracted configurations: 8296470
|
|
Total number of uncontracted configurations: 450625698
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.77D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57330054
|
|
Zeroth-order valence energy: -10.04932786
|
|
Zeroth-order total energy: -98.94663006
|
|
First-order energy: -93.13155699
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6382236 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 846576 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 1.03625782 -0.01087735 -192.08906440 -0.01087735 -0.65523634 0.36D-01 0.14D+00 2.24
|
|
2 1 1 1.16839233 -0.68673571 -192.76492276 -0.67585836 0.00252039 0.12D-02 0.99D-03 7.29
|
|
3 1 1 1.16141141 -0.69012460 -192.76831165 -0.00338889 -0.00375157 0.96D-04 0.34D-04 12.10
|
|
4 1 1 1.16226478 -0.69063492 -192.76882197 -0.00051032 0.00051634 0.76D-05 0.32D-05 16.81
|
|
5 1 1 1.16230953 -0.69066712 -192.76885417 -0.00003220 -0.00022637 0.83D-06 0.26D-06 21.72
|
|
6 1 1 1.16231306 -0.69066985 -192.76885690 -0.00000273 0.00004953 0.91D-07 0.31D-07 26.35
|
|
7 1 1 1.16232158 -0.69067264 -192.76885970 -0.00000279 -0.00001903 0.11D-07 0.35D-08 31.04
|
|
8 1 1 1.16231999 -0.69067214 -192.76885919 0.00000051 0.00000518 0.14D-08 0.44D-09 35.75
|
|
9 1 1 1.16232100 -0.69067243 -192.76885948 -0.00000029 -0.00000191 0.19D-09 0.56D-10 40.45
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.16232100 -0.64197613 -192.72016318
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00523774 0.00223093
|
|
Space S -0.10387927 0.03351346
|
|
Space P -0.53285913 0.12657661
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 13.7% 8.3%
|
|
P 0.1% 69.0% 1.7%
|
|
|
|
Initialization: 0.9%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 40.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00223093 gnorms= 0.03351346 gnormp= 0.12657661 gnorm= 1.16232100
|
|
ecorri= -0.00523774 ecorrs= -0.10387927 ecorrp= -0.53285913 ecorr= -0.69067243
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222200022022222 0.9680039
|
|
222220002/\22222 0.1764875
|
|
2222200020222222 -0.1200231
|
|
2222/00\2/\22222 -0.0883169
|
|
2222000222022222 -0.0614590
|
|
2222/00\22022222 0.0533531
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
47 10.1 9.1 21.3 21.3 1 1 1 0.14846918
|
|
36 9.1 9.1 21.3 21.3 1 1 1 0.13573192
|
|
47 10.1 9.1 24.3 24.3 1 1 1 0.11828378
|
|
36 9.1 9.1 24.3 24.3 1 1 1 0.10831591
|
|
47 10.1 9.1 21.3 24.3 1 1 1 0.10561795
|
|
47 10.1 9.1 23.3 24.3 1 1 1 -0.09837325
|
|
36 9.1 9.1 21.3 24.3 1 1 1 0.09692549
|
|
47 10.1 9.1 39.3 39.3 1 1 1 0.09253201
|
|
47 10.1 9.1 23.3 23.3 1 1 1 0.09211293
|
|
36 9.1 9.1 23.3 24.3 1 1 1 -0.09008709
|
|
47 10.1 9.1 24.3 39.3 1 1 1 -0.08435913
|
|
36 9.1 9.1 23.3 23.3 1 1 1 0.08418848
|
|
36 9.1 9.1 39.3 39.3 1 1 1 0.08407705
|
|
47 10.1 9.1 21.3 22.3 1 1 1 0.08323381
|
|
47 10.1 9.1 21.3 23.3 1 1 1 -0.08298697
|
|
47 10.1 9.1 21.3 27.3 1 1 1 -0.08065778
|
|
47 10.1 9.1 23.3 39.3 1 1 1 0.07780097
|
|
36 9.1 9.1 24.3 39.3 1 1 1 -0.07693194
|
|
36 9.1 9.1 21.3 23.3 1 1 1 -0.07613748
|
|
36 9.1 9.1 21.3 22.3 1 1 1 0.07610063
|
|
36 9.1 9.1 21.3 27.3 1 1 1 -0.07352918
|
|
47 10.1 9.1 27.1 27.1 1 1 1 0.07351764
|
|
47 10.1 9.1 33.1 33.1 1 1 1 0.07318198
|
|
36 9.1 9.1 23.3 39.3 1 1 1 0.07089179
|
|
36 9.1 9.1 33.1 33.1 1 1 1 0.06651974
|
|
47 10.1 9.1 14.3 21.3 1 1 1 0.06607639
|
|
36 9.1 9.1 27.1 27.1 1 1 1 0.06593839
|
|
47 10.1 9.1 22.3 22.3 1 1 1 0.06272443
|
|
47 10.1 9.1 14.3 24.3 1 1 1 0.06194189
|
|
47 10.1 9.1 21.3 39.3 1 1 1 -0.06174142
|
|
47 10.1 9.1 8.3 24.3 1 1 1 -0.06121722
|
|
36 9.1 9.1 14.3 21.3 1 1 1 0.06074889
|
|
47 10.1 9.1 27.3 27.3 1 1 1 0.05966569
|
|
47 10.1 9.1 15.3 21.3 1 1 1 0.05948370
|
|
47 10.1 9.1 15.3 24.3 1 1 1 0.05926758
|
|
47 10.1 9.1 25.3 25.3 1 1 1 0.05738881
|
|
36 9.1 9.1 22.3 22.3 1 1 1 0.05710512
|
|
36 9.1 9.1 14.3 24.3 1 1 1 0.05693083
|
|
36 9.1 9.1 21.3 39.3 1 1 1 -0.05639908
|
|
36 9.1 9.1 8.3 24.3 1 1 1 -0.05623534
|
|
47 10.1 9.1 12.3 24.3 1 1 1 0.05570062
|
|
47 10.1 9.1 14.3 14.3 1 1 1 0.05529450
|
|
47 10.1 9.1 24.3 27.3 1 1 1 -0.05465795
|
|
36 9.1 9.1 15.3 21.3 1 1 1 0.05465378
|
|
36 9.1 9.1 15.3 24.3 1 1 1 0.05447643
|
|
47 10.1 9.1 36.1 36.1 1 1 1 0.05444630
|
|
59 11.1 9.1 21.3 21.3 1 1 1 -0.05438460
|
|
36 9.1 9.1 27.3 27.3 1 1 1 0.05434588
|
|
47 10.1 9.1 8.3 23.3 1 1 1 0.05384850
|
|
47 10.1 9.1 15.3 23.3 1 1 1 -0.05376685
|
|
36 9.1 9.1 25.3 25.3 1 1 1 0.05215861
|
|
47 10.1 9.1 33.3 39.3 1 1 1 0.05210068
|
|
47 10.1 9.1 12.3 23.3 1 1 1 -0.05160629
|
|
47 10.1 9.1 24.3 33.3 1 1 1 -0.05110279
|
|
36 9.1 9.1 12.3 24.3 1 1 1 0.05106349
|
|
47 10.1 9.1 32.1 32.1 1 1 1 0.05097331
|
|
47 10.1 9.1 66.1 66.1 1 1 1 0.05086569
|
|
36 9.1 9.1 14.3 14.3 1 1 1 0.05066398
|
|
|
|
|
|
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 0.00223093 -0.00523773 0.67940294
|
|
Singles 0.03351346 -0.10387960 -0.22351815
|
|
Pairs 0.12657661 -0.53285935 -1.14655722
|
|
Total 1.16232100 -0.64197667 -0.69067243
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.07818706
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.67613517
|
|
One electron energy -497.95562153
|
|
Two electron energy 185.51076370
|
|
Virial quotient -1.00048124
|
|
Correlation energy -0.69067243
|
|
!RSPT2 STATE 1.1 Energy -192.768859484045
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.43650501
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.65099240
|
|
|
|
!RSPT expec <1.1|H|1.1> -192.704922540611
|
|
|
|
Correlation energy -0.72846796
|
|
!RSPT3 STATE 1.1 Energy -192.806655014496
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1758.04 500 700 610 900 950 970 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 * 578.45 147.45 122.03 120.93 154.54 8.12 25.25 0.02
|
|
REAL TIME * 597.81 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: 3 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 68 conf 108 CSFs
|
|
N elec internal: 15909 conf 42259 CSFs
|
|
N-1 el internal: 12884 conf 57928 CSFs
|
|
N-2 el internal: 4622 conf 35182 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 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 -191.87599512
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-04
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 57928
|
|
|
|
Number of internal configurations: 10576
|
|
Number of singly external configurations: 4423784
|
|
Number of doubly external configurations: 2941414
|
|
Total number of contracted configurations: 7375774
|
|
Total number of uncontracted configurations: 409554386
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57330054
|
|
Zeroth-order valence energy: -13.94506925
|
|
Zeroth-order total energy: -102.84237146
|
|
First-order energy: -89.03362366
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03177217 -0.00953165 -191.88552677 -0.00953165 -0.58721774 0.32D-01 0.12D+00 2.02
|
|
2 1 1 1.15430492 -0.65078318 -192.52677830 -0.64125153 -0.00212196 0.52D-03 0.25D-03 5.96
|
|
3 1 1 1.15894168 -0.65518107 -192.53117619 -0.00439789 -0.00171928 0.20D-04 0.56D-05 9.98
|
|
4 1 1 1.15944238 -0.65542539 -192.53142051 -0.00024432 -0.00008987 0.82D-06 0.34D-06 13.91
|
|
5 1 1 1.15954858 -0.65546163 -192.53145675 -0.00003623 -0.00005933 0.52D-07 0.16D-07 17.91
|
|
6 1 1 1.15956773 -0.65546755 -192.53146267 -0.00000592 -0.00000533 0.32D-08 0.11D-08 21.99
|
|
7 1 1 1.15957275 -0.65546913 -192.53146425 -0.00000158 -0.00000275 0.25D-09 0.74D-10 26.23
|
|
8 1 1 1.15957379 -0.65546938 -192.53146450 -0.00000025 -0.00000034 0.19D-10 0.62D-11 30.34
|
|
9 1 1 1.15957409 -0.65546946 -192.53146458 -0.00000007 -0.00000015 0.17D-11 0.50D-12 34.20
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.15957409 -0.60759723 -192.48359235
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01205238 0.00603799
|
|
Space S -0.10441882 0.03421102
|
|
Space P -0.49112603 0.11932508
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 13.3% 9.0%
|
|
P 0.1% 68.2% 2.0%
|
|
|
|
Initialization: 0.9%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 34.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00603799 gnorms= 0.03421102 gnormp= 0.11932508 gnorm= 1.15957409
|
|
ecorri= -0.01205238 ecorrs= -0.10441882 ecorrp= -0.49112603 ecorr= -0.65546946
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/00220222\2 0.9537078
|
|
222220/0220222\2 -0.2345200
|
|
22222/00202222\2 -0.1107909
|
|
22222/002/\222\2 -0.0737491
|
|
22220/02220222\2 -0.0626783
|
|
2222//0\2/\222\2 0.0621968
|
|
|
|
|
|
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 0.00603799 -0.01205237 0.62946544
|
|
Singles 0.03421102 -0.10441879 -0.22529181
|
|
Pairs 0.11932508 -0.49112600 -1.05964309
|
|
Total 1.15957409 -0.60759716 -0.65546946
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.87599512
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.00861217
|
|
One electron energy -492.74699855
|
|
Two electron energy 180.53953563
|
|
Virial quotient -1.00272307
|
|
Correlation energy -0.65546946
|
|
!RSPT2 STATE 1.3 Energy -192.531464575273
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.07615780
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.19356114
|
|
|
|
!RSPT expec <1.3|H|1.3> -192.468027850289
|
|
|
|
Correlation energy -0.68650583
|
|
!RSPT3 STATE 1.3 Energy -192.562500953238
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1758.04 500 700 610 900 950 970 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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 705.10 126.64 147.45 122.03 120.93 154.54 8.12 25.25 0.02
|
|
REAL TIME * 727.21 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 68 conf 108 CSFs
|
|
N elec internal: 15909 conf 42259 CSFs
|
|
N-1 el internal: 12884 conf 57928 CSFs
|
|
N-2 el internal: 4622 conf 35182 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 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
|
|
2 -191.84159065
|
|
1 -191.87599512
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 57928
|
|
|
|
Number of internal configurations: 10576
|
|
Number of singly external configurations: 4423784
|
|
Number of doubly external configurations: 2941414
|
|
Total number of contracted configurations: 7375774
|
|
Total number of uncontracted configurations: 409554386
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.39D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57330054
|
|
Zeroth-order valence energy: -14.56571053
|
|
Zeroth-order total energy: -103.46301273
|
|
First-order energy: -88.37857792
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 791540 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.03235914 -0.00970774 -191.85129839 -0.00970774 -0.58020883 0.32D-01 0.11D+00 3.02
|
|
2 1 2 1.15083723 -0.64424346 -192.48583411 -0.63453572 -0.00205385 0.52D-03 0.26D-03 6.89
|
|
3 1 2 1.15631160 -0.64890672 -192.49049737 -0.00466326 -0.00168466 0.20D-04 0.55D-05 10.79
|
|
4 1 2 1.15683510 -0.64915564 -192.49074629 -0.00024892 -0.00008828 0.80D-06 0.33D-06 14.67
|
|
5 1 2 1.15693889 -0.64919105 -192.49078170 -0.00003541 -0.00005769 0.52D-07 0.16D-07 18.66
|
|
6 1 2 1.15695767 -0.64919686 -192.49078751 -0.00000581 -0.00000532 0.33D-08 0.12D-08 22.72
|
|
7 1 2 1.15696255 -0.64919840 -192.49078905 -0.00000154 -0.00000268 0.27D-09 0.81D-10 26.68
|
|
8 1 2 1.15696358 -0.64919866 -192.49078930 -0.00000026 -0.00000034 0.22D-10 0.74D-11 31.79
|
|
9 1 2 1.15696388 -0.64919873 -192.49078938 -0.00000007 -0.00000015 0.21D-11 0.63D-12 35.88
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.15696388 -0.60210957 -192.44370021
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01217673 0.00612475
|
|
Space S -0.10541639 0.03467840
|
|
Space P -0.48451644 0.11616074
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.6%
|
|
S 12.6% 8.6%
|
|
P 0.1% 67.0% 1.8%
|
|
|
|
Initialization: 0.9%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 35.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00612475 gnorms= 0.03467840 gnormp= 0.11616074 gnorm= 1.15696388
|
|
ecorri= -0.01217673 ecorrs= -0.10541639 ecorrp= -0.48451644 ecorr= -0.64919873
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220/0220222\2 0.9540407
|
|
22222/00220222\2 0.2344033
|
|
222220/0202222\2 -0.1141971
|
|
2222/0/\2/\222\2 0.0632688
|
|
222200/2220222\2 -0.0629091
|
|
222220/02/\222\2 -0.0609764
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00612475 -0.01217672 0.62294060
|
|
Singles 0.03467840 -0.10541636 -0.22732134
|
|
Pairs 0.11616074 -0.48451642 -1.04481798
|
|
Total 1.15696388 -0.60210950 -0.64919873
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.84159065
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 191.96080332
|
|
One electron energy -491.90722184
|
|
Two electron energy 179.74043412
|
|
Virial quotient -1.00276091
|
|
Correlation energy -0.64919873
|
|
!RSPT2 STATE 2.3 Energy -192.490789376322
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.08448100
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.21471521
|
|
|
|
!RSPT expec <2.3|H|2.3> -192.430290985212
|
|
|
|
Correlation energy -0.68110505
|
|
!RSPT3 STATE 2.3 Energy -192.522695694121
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1758.04 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 829.05 123.95 126.64 147.45 122.03 120.93 154.54 8.12 25.25 0.02
|
|
REAL TIME * 854.23 SEC
|
|
DISK USED * 5.81 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -192.522695694121
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-192.52269569 -192.56250095 -192.80665501 -192.52359888 -192.56362620 -192.80870897 -191.84159065
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|