1743 lines
74 KiB
Plaintext
1743 lines
74 KiB
Plaintext
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Working directory : /state/partition1/1195477/molpro.yhEDXpNqY1/
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Global scratch directory : /state/partition1/1195477/molpro.yhEDXpNqY1/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195477/molpro.yhEDXpNqY1/
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id : irsamc
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Nodes nprocs
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compute-13-1.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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***,benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1E1u calculation
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memory,2000,m
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file,2,benz_sa3cas9_avtz_3e1u.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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12
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.63144965 0.00000000
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C -2.27890225 1.31572483 0.00000000
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C -2.27890225 -1.31572483 0.00000000
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C 0.00000000 -2.63144965 0.00000000
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C 2.27890225 -1.31572483 0.00000000
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C 2.27890225 1.31572483 0.00000000
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H -4.04725813 2.33668557 0.00000000
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H -4.04725813 -2.33668557 0.00000000
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H 0.00000000 -4.67337115 0.00000000
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H 4.04725813 -2.33668557 0.00000000
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H 4.04725813 2.33668557 0.00000000
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H 0.00000000 4.67337115 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,4,5,3,4,1,2,2
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closed,6,4,5,3,0,0,0,0
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wf,42,1,0
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wf,42,2,2
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wf,42,3,2
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state,2
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weight,0,1
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,2,2}
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{RS3,shift=0.3
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wf,42,3,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,2
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state,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= 0.08 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 * benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1E1u calculation
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64 bit serial version DATE: 17-Jan-22 TIME: 18:11:55
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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 benz_sa3cas9_avtz_3e1u.wfu assigned. Implementation=df Size= 20.00 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 = 42.00000000
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_PROGRAM = MULTI
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_DMX(2:4) = 0.00000000 0.00000000 0.00000000
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_DMY(2:4) = 0.00000000 0.00000000 0.00000000
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_DMZ(2:4) = 0.00000000 0.00000000 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.60000000
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_EHOMO = -0.33384375
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_LUMO = 1.80000000
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_ELUMO = 0.13791336
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_ENERGY(1:4) = -230.85630186 -230.67807526 -230.71463170 -230.67807526
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 203.87981897
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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 = 24-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/BENZENE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:50:52
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -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 20.00 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.49 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 H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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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 D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.631449650 0.000000000
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2 C 6.00 0.000000000 -2.631449650 0.000000000
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3 C 6.00 -2.278902250 1.315724830 0.000000000
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4 C 6.00 -2.278902250 -1.315724830 0.000000000
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5 C 6.00 2.278902250 -1.315724830 0.000000000
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6 C 6.00 2.278902250 1.315724830 0.000000000
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7 H 1.00 -4.047258130 2.336685570 0.000000000
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8 H 1.00 -4.047258130 -2.336685570 0.000000000
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9 H 1.00 4.047258130 -2.336685570 0.000000000
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10 H 1.00 4.047258130 2.336685570 0.000000000
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11 H 1.00 0.000000000 -4.673371150 0.000000000
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12 H 1.00 0.000000000 4.673371150 0.000000000
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Bond lengths in Bohr (Angstrom)
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1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651
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( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187)
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2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660
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( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192)
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5- 9 2.041921485 6-10 2.041921485
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( 1.080538316) ( 1.080538316)
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Bond angles
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1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022
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2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022
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3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028
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4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992
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6- 1-12 119.99999986 6- 5- 9 119.99999992
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 564
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NUMBER OF SYMMETRY AOS: 498
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NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au )
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NUCLEAR REPULSION ENERGY 203.87981897
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Eigenvalues of metric
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1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03
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2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03
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3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03
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4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03
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5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01
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6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01
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7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02
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8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01
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Contracted 2-electron integrals neglected if value below 1.0D-14
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AO integral compression algorithm 1 Integral accuracy 1.0D-14
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4818.731 MB (compressed) written to integral file ( 97.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.37 SEC, REAL TIME: 23.43 SEC
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SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.94 SEC, REAL TIME: 7.03 SEC
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FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 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 3608.11 500 700 610 900 950 970 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 20.00 500 610 700 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 * 60.93 60.80 0.01
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REAL TIME * 70.26 SEC
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DISK USED * 9.84 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: 18 ( 6 4 5 3 0 0 0 0 )
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Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
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Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
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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: 672 (1800 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 852 (1128 determinants, 4536 intermediate states)
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State symmetry 3
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
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Number of states: 2
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Number of CSFs: 858 (1140 determinants, 4536 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
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Weight factors for state symmetry 3: 0.00000 0.33333
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Number of orbital rotations: 1483 ( 0 closed/active, 1184 closed/virtual, 0 active/active, 299 active/virtual )
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Total number of variables: 6691
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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 12 57 0 -230.73748412 -230.73748412 -0.00000000 0.00002223 0.00000000 0.00000003 0.77E-05 4.14
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-08)
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Final energy: -230.73748412
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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 1 1 s 0.57794 3 1 s 0.81733
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2.1 2.00000 0.00000 1 1 s 0.81639 3 1 s -0.57728
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3.1 2.00000 0.00000 1 2 s 0.51715 3 2 s 0.73136
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4.1 2.00000 0.00000 1 2 s 0.59299 3 2 s -0.41931 3 1 px 0.35241 3 1 py 0.42664
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7 1 s -0.28441 11 1 s 0.40222
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5.1 2.00000 0.00000 1 1 py -0.41479 3 1 px 0.50801 3 1 py -0.29330 7 1 s -0.56691
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11 1 s -0.40087
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6.1 2.00000 0.00000 1 4 s -0.27704 1 1 py -0.48211 3 1 py 0.76393 7 1 s 0.41230
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11 1 s -0.58308
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1.2 2.00000 0.00000 3 1 s 1.00107
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2.2 2.00000 0.00000 3 2 s 0.90251 7 1 s 0.33239 7 3 s -0.26250
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3.2 2.00000 0.00000 1 1 px -0.59759 3 1 px 0.42256 3 1 py 0.73189
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4.2 2.00000 0.00000 3 4 s -0.26136 3 1 px 0.60500 3 1 py -0.50164 7 1 s -0.72319
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1.3 2.00000 0.00000 1 1 s 0.81737 3 1 s 0.57797
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2.3 2.00000 0.00000 1 1 s -0.57801 3 1 s 0.81744
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3.3 2.00000 0.00000 1 2 s 0.73690 3 2 s 0.52106 11 1 s -0.27140
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4.3 2.00000 0.00000 1 2 s -0.34415 1 4 s -0.33850 1 5 s -0.36375 1 1 py -0.27732
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3 2 s 0.48670 3 4 s 0.47871 3 5 s 0.51442 3 1 px -0.33964
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7 1 s 0.69413 7 3 s -0.34073 11 1 s 0.49082
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5.3 2.00000 0.00000 1 1 py 0.63259 3 1 px -0.50164 7 1 s 0.41753 11 1 s -0.59048
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1.4 2.00000 0.00000 3 1 s 0.99987
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2.4 2.00000 0.00000 1 1 px 0.44555 3 2 s -0.72626 3 1 py -0.35241 7 1 s -0.49262
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3.4 2.00000 0.00000 1 1 px -0.55953 3 4 s -0.33931 3 1 px 0.70918 7 1 s -0.71412
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7 3 s 0.28005
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1.5 1.00000 0.00000 1 1 pz 0.45458 3 1 pz 0.64288
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2.5 1.00000 0.00000 1 1 pz 0.79798 3 1 pz -0.56426
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3.5 1.00000 0.00000 1 1 pz -0.59618 1 3 pz 0.37711 3 1 pz -0.84313 3 3 pz 0.53331
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4.5 1.00000 0.00000 1 1 pz -0.90867 1 3 pz 0.59911 1 4 pz 0.99751 3 1 pz 0.64253
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|
3 3 pz -0.42363 3 4 pz -0.70535
|
|
1.6 1.00000 0.00000 3 1 pz 0.86070
|
|
1.7 1.00000 0.00000 1 1 pz 0.70276 3 1 pz 0.49693
|
|
2.7 1.00000 0.00000 1 1 pz -0.75241 1 3 pz -0.35313 3 1 pz 1.06407 3 3 pz 0.49940
|
|
1.8 1.00000 0.00000 3 1 pz 0.97733 3 4 pz 0.27429
|
|
2.8 1.00000 0.00000 1 3 d1+ -0.25233 3 1 pz -1.11289 3 3 pz 0.73375 3 4 pz 1.22170
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2000 2 20 00 0.94114985
|
|
2000 0 20 20 -0.13916323
|
|
2200 2 00 00 -0.13916323
|
|
2a00 b a0 b0 0.08910838
|
|
2b00 a b0 a0 0.08910838
|
|
2b00 a a0 b0 -0.07916464
|
|
2a00 b b0 a0 -0.07916464
|
|
a000 b 2a b0 0.06145813
|
|
b000 a 2b a0 0.06145813
|
|
ba00 2 ab 00 -0.06145813
|
|
ab00 2 ba 00 -0.06145813
|
|
|
|
Energy: -230.85630187
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2000 2 a0 a0 0.65002145
|
|
2a00 a 20 00 0.65002144
|
|
aa00 2 b0 a0 0.16594846
|
|
2b00 a aa 00 -0.13661614
|
|
a000 a 20 20 -0.11118016
|
|
2000 0 2a a0 0.10863942
|
|
2a00 b aa 00 0.10814888
|
|
aa00 2 a0 b0 -0.10574446
|
|
ba00 2 a0 a0 -0.09650124
|
|
2a00 a ab 00 0.06916153
|
|
|
|
Energy: -230.67807525
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2000 a 20 a0 0.66172107 0.65002142
|
|
2a00 2 a0 00 0.66172103 -0.65002146
|
|
a000 2 2a 00 0.18458646 -0.00000001
|
|
aa00 b 20 a0 -0.00000000 -0.16594846
|
|
2000 a aa b0 0.00000000 0.13661614
|
|
2200 a 00 a0 -0.11680049 -0.04809991
|
|
2a00 0 a0 20 -0.11680048 0.04809992
|
|
a200 2 a0 00 0.04958188 -0.11118016
|
|
2a00 2 0a 00 -0.05753564 0.10863942
|
|
2000 a ba a0 -0.05753565 -0.10814888
|
|
ab00 a 20 a0 0.04958189 0.10574446
|
|
ba00 a 20 a0 0.00000000 0.09650124
|
|
ba00 a ab a0 -0.07322101 0.00000000
|
|
2000 a ab a0 0.00000000 -0.06916153
|
|
ab00 a ba a0 -0.05996293 -0.05603332
|
|
aa00 b aa b0 -0.05996293 0.02772362
|
|
a000 0 2a 20 -0.05936153 -0.00298978
|
|
a200 2 0a 00 -0.05936152 0.03129948
|
|
2000 b aa a0 0.05753564 0.04069427
|
|
2a00 0 2a 00 0.05753564 -0.04020373
|
|
|
|
Energy: -230.71463170 -230.67807525
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -230.856301867451
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.76474332
|
|
One electron energy -714.64824605
|
|
Two electron energy 279.91212521
|
|
Virial ratio 2.00039676
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -230.678075252988
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.97540575
|
|
One electron energy -714.01666127
|
|
Two electron energy 279.45876704
|
|
Virial ratio 1.99871272
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -230.714631696759
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.06341546
|
|
One electron energy -714.25780860
|
|
Two electron energy 279.66335793
|
|
Virial ratio 1.99849053
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -230.678075252806
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.97540575
|
|
One electron energy -714.01666126
|
|
Two electron energy 279.45876704
|
|
Virial ratio 1.99871272
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.22433 1 1 s 0.57794 3 1 s 0.81733
|
|
2.1 2.00000 -11.22256 1 1 s 0.81639 3 1 s -0.57728
|
|
3.1 2.00000 -1.14730 1 2 s 0.51715 3 2 s 0.73136
|
|
4.1 2.00000 -0.82065 1 2 s 0.59299 3 2 s -0.41931 3 1 px 0.35241 3 1 py 0.42664
|
|
7 1 s -0.28441 11 1 s 0.40222
|
|
5.1 2.00000 -0.70697 1 1 py -0.41479 3 1 px 0.50801 3 1 py -0.29330 7 1 s -0.56691
|
|
11 1 s -0.40087
|
|
6.1 2.00000 -0.49045 1 4 s -0.27704 1 1 py -0.48211 3 1 py 0.76393 7 1 s 0.41230
|
|
11 1 s -0.58308
|
|
1.2 2.00000 -11.22377 3 1 s 1.00107
|
|
2.2 2.00000 -1.01008 3 2 s 0.90251 7 1 s 0.33239 7 3 s -0.26250
|
|
3.2 2.00000 -0.61507 1 1 px -0.59759 3 1 px 0.42256 3 1 py 0.73189
|
|
4.2 2.00000 -0.58475 3 4 s -0.26136 3 1 px 0.60500 3 1 py -0.50164 7 1 s -0.72319
|
|
1.3 2.00000 -11.22377 1 1 s 0.81737 3 1 s 0.57797
|
|
2.3 2.00000 -11.22196 1 1 s -0.57801 3 1 s 0.81744
|
|
3.3 2.00000 -1.01008 1 2 s 0.73690 3 2 s 0.52106 11 1 s -0.27140
|
|
4.3 2.00000 -0.63945 1 2 s -0.34415 1 4 s -0.33850 1 5 s -0.36375 1 1 py -0.27732
|
|
3 2 s 0.48670 3 4 s 0.47871 3 5 s 0.51442 3 1 px -0.33964
|
|
7 1 s 0.69413 7 3 s -0.34073 11 1 s 0.49082
|
|
5.3 2.00000 -0.58475 1 1 py 0.63259 3 1 px -0.50164 7 1 s 0.41753 11 1 s -0.59048
|
|
1.4 2.00000 -11.22256 3 1 s 0.99987
|
|
2.4 2.00000 -0.82065 1 1 px 0.44555 3 2 s -0.72626 3 1 py -0.35241 7 1 s -0.49262
|
|
3.4 2.00000 -0.49045 1 1 px -0.55953 3 4 s -0.33931 3 1 px 0.70918 7 1 s -0.71412
|
|
7 3 s 0.28005
|
|
1.5 1.92160 -0.47720 1 1 pz 0.44962 3 1 pz 0.63585
|
|
2.5 0.38809 0.08585 1 1 pz 0.64852 1 4 pz 0.37491 3 1 pz -0.45857 3 4 pz -0.26510
|
|
3.5 0.00532 0.49144 1 1 pz -0.59994 1 3 pz 0.37739 3 1 pz -0.84844 3 3 pz 0.53371
|
|
4.5 0.01300 0.58348 1 1 pz -1.02072 1 3 pz 0.57156 1 4 pz 0.95112 3 1 pz 0.72176
|
|
3 3 pz -0.40415 3 4 pz -0.67254
|
|
1.6 1.60348 -0.29190 3 1 pz 0.86070
|
|
1.7 1.60348 -0.29190 1 1 pz 0.70276 3 1 pz 0.49693
|
|
2.7 0.06393 0.38669 1 1 pz -0.75241 1 3 pz -0.35313 3 1 pz 1.06407 3 3 pz 0.49940
|
|
1.8 0.38809 0.08585 3 1 pz 0.79427 3 3 pz 0.27329 3 4 pz 0.45917
|
|
2.8 0.01300 0.58348 3 1 pz -1.25013 3 3 pz 0.70002 3 4 pz 1.16488
|
|
|
|
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 2 20 00 0.94106367
|
|
2200 2 00 00 -0.12883905
|
|
2000 0 20 20 -0.12883905
|
|
2a00 b a0 b0 0.08267910
|
|
2b00 a b0 a0 0.08267910
|
|
2b00 a a0 b0 -0.07586722
|
|
2a00 b b0 a0 -0.07586722
|
|
a000 b 2a b0 0.05866695
|
|
b000 a 2b a0 0.05866695
|
|
ba00 2 ab 00 -0.05866695
|
|
ab00 2 ba 00 -0.05866695
|
|
|
|
Energy: -230.85630187
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2000 2 a0 a0 0.64678822
|
|
2a00 a 20 00 0.64678821
|
|
aa00 2 b0 a0 0.15992052
|
|
2b00 a aa 00 -0.13280735
|
|
2000 0 2a a0 0.10698637
|
|
2a00 b aa 00 0.10674922
|
|
a000 a 20 20 -0.10460623
|
|
aa00 2 a0 b0 -0.09934726
|
|
ba00 2 a0 a0 -0.09228478
|
|
2000 2 a0 0a -0.07100097
|
|
200a a 20 00 -0.07100097
|
|
2a00 a ab 00 0.06581850
|
|
|
|
Energy: -230.67807525
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2000 a 20 a0 0.65265102 0.64678820
|
|
2a00 2 a0 00 0.65265098 -0.64678824
|
|
a000 2 2a 00 0.18454246 -0.00000001
|
|
aa00 b 20 a0 -0.00000000 -0.15992052
|
|
2000 a aa b0 0.00000000 0.13280736
|
|
2000 a 20 0a -0.10895233 -0.07100096
|
|
200a 2 a0 00 -0.10895233 0.07100097
|
|
2a00 2 0a 00 -0.05740923 0.10698637
|
|
2200 a 00 a0 -0.10692777 -0.04415369
|
|
2a00 0 a0 20 -0.10692777 0.04415370
|
|
2000 a ba a0 -0.05740924 -0.10674922
|
|
a200 2 a0 00 0.04646531 -0.10460622
|
|
ab00 a 20 a0 0.04646531 0.09934726
|
|
ba00 a 20 a0 0.00000000 0.09228478
|
|
ba00 a ab a0 -0.06895394 0.00000000
|
|
2000 a ab a0 -0.00000000 -0.06581850
|
|
2000 b aa a0 0.05740923 0.03976036
|
|
2a00 0 2a 00 0.05740923 -0.03952322
|
|
ab00 a ba a0 -0.05599534 -0.05276576
|
|
aa00 b aa b0 -0.05599533 0.02618875
|
|
a000 0 2a 20 -0.05521743 -0.00309292
|
|
a200 2 0a 00 -0.05521743 0.02966994
|
|
|
|
Energy: -230.71463170 -230.67807525
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 67.78 6.85 60.80 0.01
|
|
REAL TIME * 78.18 SEC
|
|
DISK USED * 9.84 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: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 172722 conf 1022586 CSFs
|
|
N-2 el internal: 44034 conf 347394 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
|
|
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.63 sec, npass= 1 Memory used: 5.31 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.85630187
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.19D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1022586
|
|
|
|
Number of internal configurations: 229180
|
|
Number of singly external configurations: 35276468
|
|
Number of doubly external configurations: 4143829
|
|
Total number of contracted configurations: 39649477
|
|
Total number of uncontracted configurations: 3528121180
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.93D-02 FXMAX= 0.43D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66186486
|
|
Zeroth-order valence energy: -19.81658725
|
|
Zeroth-order total energy: -110.59863313
|
|
First-order energy: -120.25766874
|
|
|
|
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.22 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4588078 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 1.06578398 -0.01973519 -230.87603706 -0.01973519 -0.81226966 0.66D-01 0.16D+00 75.96
|
|
2 1 1 1.22986782 -0.87985519 -231.73615705 -0.86011999 0.00206590 0.13D-03 0.26D-03 119.01
|
|
3 1 1 1.22858392 -0.88051024 -231.73681211 -0.00065506 -0.00076669 0.58D-05 0.18D-05 162.10
|
|
4 1 1 1.22872300 -0.88056931 -231.73687117 -0.00005906 0.00003980 0.53D-07 0.12D-06 205.03
|
|
5 1 1 1.22872065 -0.88056901 -231.73687088 0.00000030 -0.00001356 0.45D-08 0.14D-08 247.82
|
|
6 1 1 1.22872281 -0.88056967 -231.73687154 -0.00000066 0.00000087 0.64D-10 0.13D-09 290.56
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22872281 -0.81195283 -231.66825470
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00496883 0.00215331
|
|
Space S -0.16209166 0.06425936
|
|
Space P -0.64489234 0.16231015
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 21.1%
|
|
S 16.7% 10.5%
|
|
P 0.1% 45.6% 0.1%
|
|
|
|
Initialization: 3.3%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 290.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00215331 gnorms= 0.06425936 gnormp= 0.16231015 gnorm= 1.22872281
|
|
ecorri= -0.00496883 ecorrs= -0.16209166 ecorrp= -0.64489234 ecorr= -0.88056967
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200022000 0.9410637
|
|
2222222222222/00\/0\0 0.1585462
|
|
222222222222220020000 -0.1288392
|
|
222222222222200002020 -0.1288389
|
|
222222222222/000\2/\0 0.0990214
|
|
222222222222/\002/\00 0.0769796
|
|
222222222222//002\\00 0.0698957
|
|
2222222222222/0\20000 0.0599128
|
|
2222222222222000020/\ 0.0599127
|
|
|
|
|
|
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 0.00215331 -0.00496883 0.86979174
|
|
Singles 0.06425936 -0.16209155 -0.35157942
|
|
Pairs 0.16231015 -0.64489202 -1.39878199
|
|
Total 1.22872281 -0.81195241 -0.88056967
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.85630187
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.21903984
|
|
One electron energy -714.08108622
|
|
Two electron energy 278.46439570
|
|
Virial quotient -1.00223957
|
|
Correlation energy -0.88056967
|
|
!RSPT2 STATE 1.1 Energy -231.736871541641
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -231.595895615860
|
|
|
|
Correlation energy -0.90875552
|
|
!RSPT3 STATE 1.1 Energy -231.765057383546
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 5624.39 5556.61 6.85 60.80 0.01
|
|
REAL TIME * 5650.95 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 364 conf 852 CSFs
|
|
N elec internal: 240738 conf 1691436 CSFs
|
|
N-1 el internal: 157278 conf 1912998 CSFs
|
|
N-2 el internal: 38862 conf 663654 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
|
|
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.67807525
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1912998
|
|
|
|
Number of internal configurations: 393324
|
|
Number of singly external configurations: 65712122
|
|
Number of doubly external configurations: 4143829
|
|
Total number of contracted configurations: 70249275
|
|
Total number of uncontracted configurations: 6744150122
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66186486
|
|
Zeroth-order valence energy: -19.49943211
|
|
Zeroth-order total energy: -110.28147799
|
|
First-order energy: -120.39659726
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 6.54 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5572409 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 1.07356888 -0.02207066 -230.70014592 -0.02207066 -0.81889203 0.74D-01 0.17D+00 133.04
|
|
2 1 1 1.24050883 -0.89167597 -231.56975122 -0.86960530 0.00131924 0.14D-03 0.35D-03 204.06
|
|
3 1 1 1.24036898 -0.89285879 -231.57093404 -0.00118282 -0.00094854 0.12D-04 0.24D-05 274.82
|
|
4 1 1 1.24051633 -0.89292981 -231.57100507 -0.00007102 0.00003837 0.90D-07 0.39D-06 345.31
|
|
5 1 1 1.24052633 -0.89293372 -231.57100898 -0.00000391 -0.00002222 0.26D-07 0.29D-08 415.64
|
|
6 1 1 1.24052944 -0.89293470 -231.57100996 -0.00000098 0.00000095 0.17D-09 0.14D-08 485.95
|
|
7 1 1 1.24053032 -0.89293497 -231.57101022 -0.00000027 -0.00000079 0.13D-09 0.81D-11 556.29
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.24053032 -0.82077587 -231.49885113
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00488619 0.00225854
|
|
Space S -0.16696321 0.07275391
|
|
Space P -0.64892648 0.16551786
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 20.8%
|
|
S 16.9% 22.0%
|
|
P 0.0% 36.3% 0.1%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 556.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00225854 gnorms= 0.07275391 gnormp= 0.16551786 gnorm= 1.24053032
|
|
ecorri= -0.00488619 ecorrs= -0.16696321 ecorrp= -0.64892648 ecorr= -0.89293497
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222222/00/2000 0.6467885
|
|
22222222222220002/0/0 0.6467880
|
|
2222222222222/00\//00 0.1693920
|
|
222222222222//002\0/0 0.1553035
|
|
222222222222//002/0\0 -0.1147164
|
|
222222222222200002//0 0.1069864
|
|
222222222222/000/2020 -0.1046063
|
|
222222222222/\002/0/0 0.0876786
|
|
2222222222222/00//\00 0.0760007
|
|
222222222222200//2000 -0.0710009
|
|
22222222222220002/00/ -0.0710009
|
|
222222222222/000\//20 -0.0533718
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00225854 -0.00488619 0.88230345
|
|
Singles 0.07275391 -0.16696320 -0.36328378
|
|
Pairs 0.16551786 -0.64892649 -1.41195464
|
|
Total 1.24053032 -0.82077587 -0.89293497
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.67807525
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.50190226
|
|
One electron energy -713.67207010
|
|
Two electron energy 278.22124091
|
|
Virial quotient -1.00029852
|
|
Correlation energy -0.89293497
|
|
!RSPT2 STATE 1.2 Energy -231.571010220638
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -231.412113761355
|
|
|
|
Correlation energy -0.91059711
|
|
!RSPT3 STATE 1.2 Energy -231.588672363915
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 13455.66 7831.27 5556.61 6.85 60.80 0.01
|
|
REAL TIME * 13511.78 SEC
|
|
DISK USED * 9.84 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
|
|
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
|
|
|
|
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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -230.67807525
|
|
1 -230.71463170
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 65654343
|
|
Number of doubly external configurations: 4143829
|
|
Total number of contracted configurations: 70196614
|
|
Total number of uncontracted configurations: 6802612932
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66186486
|
|
Zeroth-order valence energy: -19.49943182
|
|
Zeroth-order total energy: -110.28147771
|
|
First-order energy: -120.39659755
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 6.63 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5648614 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 1.07356893 -0.02207068 -230.70014593 -0.02207068 -0.81889211 0.74D-01 0.17D+00 288.55
|
|
2 1 2 1.24050893 -0.89167611 -231.56975137 -0.86960544 0.00131922 0.14D-03 0.35D-03 360.00
|
|
3 1 2 1.24036910 -0.89285901 -231.57093426 -0.00118289 -0.00094845 0.12D-04 0.24D-05 431.22
|
|
4 1 2 1.24051645 -0.89293003 -231.57100529 -0.00007102 0.00003836 0.90D-07 0.39D-06 502.12
|
|
5 1 2 1.24052645 -0.89293395 -231.57100920 -0.00000391 -0.00002222 0.26D-07 0.29D-08 573.10
|
|
6 1 2 1.24052956 -0.89293492 -231.57101018 -0.00000098 0.00000095 0.17D-09 0.14D-08 643.84
|
|
7 1 2 1.24053044 -0.89293519 -231.57101044 -0.00000027 -0.00000079 0.13D-09 0.81D-11 714.50
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.24053044 -0.82077606 -231.49885131
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00488634 0.00225868
|
|
Space S -0.16696319 0.07275390
|
|
Space P -0.64892652 0.16551785
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 37.9%
|
|
S 13.2% 17.2%
|
|
P 0.0% 28.5% 0.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 714.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00225868 gnorms= 0.07275390 gnormp= 0.16551785 gnorm= 1.24053044
|
|
ecorri= -0.00488634 ecorrs= -0.16696319 ecorrp= -0.64892652 ecorr= -0.89293519
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222222/002/000 -0.6467882
|
|
2222222222222000/20/0 0.6467882
|
|
222222222222//00\20/0 -0.2088074
|
|
2222222222222000///\0 0.1533525
|
|
2222222222222/0020/00 0.1069869
|
|
222222222222/2002/000 -0.1046068
|
|
2222222222222000/\//0 -0.1035977
|
|
222222222222200/2/000 0.0710010
|
|
2222222222222000/200/ -0.0710010
|
|
222222222222//00/\\/0 0.0550582
|
|
|
|
|
|
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 0.00225868 -0.00488634 0.88230334
|
|
Singles 0.07275390 -0.16696318 -0.36328376
|
|
Pairs 0.16551785 -0.64892654 -1.41195477
|
|
Total 1.24053044 -0.82077606 -0.89293519
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.67807525
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.50190551
|
|
One electron energy -713.67207581
|
|
Two electron energy 278.22124640
|
|
Virial quotient -1.00029851
|
|
Correlation energy -0.89293519
|
|
!RSPT2 STATE 2.3 Energy -231.571010441074
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.3|H|2.3> -231.412114098337
|
|
|
|
Correlation energy -0.91059762
|
|
!RSPT3 STATE 2.3 Energy -231.588672870176
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 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 * 21864.66 8409.00 7831.27 5556.61 6.85 60.80 0.01
|
|
REAL TIME * 21950.38 SEC
|
|
DISK USED * 9.84 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: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 172722 conf 1022586 CSFs
|
|
N-2 el internal: 44034 conf 347394 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
|
|
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.85630187
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.19D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1022586
|
|
|
|
Number of internal configurations: 229180
|
|
Number of singly external configurations: 35276468
|
|
Number of doubly external configurations: 4143829
|
|
Total number of contracted configurations: 39649477
|
|
Total number of uncontracted configurations: 3528121180
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.93D-02 FXMAX= 0.43D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66186486
|
|
Zeroth-order valence energy: -12.43016280
|
|
Zeroth-order total energy: -103.21220868
|
|
First-order energy: -127.64409318
|
|
|
|
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.56 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4588078 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 1.06260494 -0.01878148 -230.87508335 -0.01878148 -0.80788665 0.63D-01 0.16D+00 77.43
|
|
2 1 1 1.22583035 -0.87431876 -231.73062063 -0.85553728 0.00201116 0.12D-03 0.24D-03 120.82
|
|
3 1 1 1.22456789 -0.87494211 -231.73124397 -0.00062335 -0.00073783 0.52D-05 0.17D-05 164.03
|
|
4 1 1 1.22470003 -0.87499802 -231.73129988 -0.00005591 0.00003798 0.47D-07 0.11D-06 207.25
|
|
5 1 1 1.22469728 -0.87499756 -231.73129943 0.00000046 -0.00001264 0.37D-08 0.12D-08 250.44
|
|
6 1 1 1.22469933 -0.87499819 -231.73130005 -0.00000063 0.00000080 0.49D-10 0.10D-09 293.48
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22469933 -0.80758839 -231.66389026
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00487074 0.00205379
|
|
Space S -0.15899534 0.06119255
|
|
Space P -0.64372231 0.16145299
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 22.3%
|
|
S 16.9% 10.5%
|
|
P 0.1% 45.3% 0.1%
|
|
|
|
Initialization: 2.3%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 293.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00205379 gnorms= 0.06119255 gnormp= 0.16145299 gnorm= 1.22469933
|
|
ecorri= -0.00487074 ecorrs= -0.15899534 ecorrp= -0.64372231 ecorr= -0.87499819
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200022000 0.9410637
|
|
2222222222222/00\/0\0 0.1585462
|
|
222222222222220020000 -0.1288392
|
|
222222222222200002020 -0.1288389
|
|
222222222222/000\2/\0 0.0990214
|
|
222222222222/\002/\00 0.0769796
|
|
222222222222//002\\00 0.0698957
|
|
2222222222222/0\20000 0.0599128
|
|
2222222222222000020/\ 0.0599127
|
|
|
|
|
|
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 0.00205379 -0.00487074 0.86444317
|
|
Singles 0.06119255 -0.15899524 -0.34453341
|
|
Pairs 0.16145299 -0.64372203 -1.39490795
|
|
Total 1.22469933 -0.80758801 -0.87499819
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.85630187
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.22273801
|
|
One electron energy -714.11009722
|
|
Two electron energy 278.49897819
|
|
Virial quotient -1.00219945
|
|
Correlation energy -0.87499819
|
|
!RSPT2 STATE 1.1 Energy -231.731300054755
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -231.598274869236
|
|
|
|
Correlation energy -0.90869366
|
|
!RSPT3 STATE 1.1 Energy -231.764995522685
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 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 * 27540.62 5675.96 8409.00 7831.27 5556.61 6.85 60.80 0.01
|
|
REAL TIME * 27642.14 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 364 conf 852 CSFs
|
|
N elec internal: 240738 conf 1691436 CSFs
|
|
N-1 el internal: 157278 conf 1912998 CSFs
|
|
N-2 el internal: 38862 conf 663654 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
|
|
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.67807525
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1912998
|
|
|
|
Number of internal configurations: 393324
|
|
Number of singly external configurations: 65712122
|
|
Number of doubly external configurations: 4143829
|
|
Total number of contracted configurations: 70249275
|
|
Total number of uncontracted configurations: 6744150122
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66186486
|
|
Zeroth-order valence energy: -12.44511161
|
|
Zeroth-order total energy: -103.22715749
|
|
First-order energy: -127.45091776
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.89 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5572409 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 1.06271987 -0.01881596 -230.69689121 -0.01881596 -0.80393456 0.63D-01 0.16D+00 136.83
|
|
2 1 1 1.22612867 -0.87246489 -231.55054014 -0.85364893 0.00128842 0.12D-03 0.28D-03 207.98
|
|
3 1 1 1.22592901 -0.87347847 -231.55155372 -0.00101358 -0.00081569 0.72D-05 0.18D-05 279.21
|
|
4 1 1 1.22606060 -0.87353784 -231.55161309 -0.00005937 0.00003183 0.54D-07 0.18D-06 349.79
|
|
5 1 1 1.22606255 -0.87353894 -231.55161420 -0.00000110 -0.00001596 0.76D-08 0.14D-08 420.24
|
|
6 1 1 1.22606501 -0.87353970 -231.55161495 -0.00000076 0.00000067 0.56D-10 0.26D-09 490.71
|
|
7 1 1 1.22606523 -0.87353977 -231.55161502 -0.00000007 -0.00000043 0.15D-10 0.19D-11 561.00
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22606523 -0.80572020 -231.48379545
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00459844 0.00196382
|
|
Space S -0.15680129 0.06192972
|
|
Space P -0.64432047 0.16217169
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 21.1%
|
|
S 16.9% 21.9%
|
|
P 0.0% 36.1% 0.1%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 561.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00196382 gnorms= 0.06192972 gnormp= 0.16217169 gnorm= 1.22606523
|
|
ecorri= -0.00459844 ecorrs= -0.15680129 ecorrp= -0.64432047 ecorr= -0.87353977
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222222/00/2000 0.6467885
|
|
22222222222220002/0/0 0.6467880
|
|
2222222222222/00\//00 0.1693920
|
|
222222222222//002\0/0 0.1553035
|
|
222222222222//002/0\0 -0.1147164
|
|
222222222222200002//0 0.1069864
|
|
222222222222/000/2020 -0.1046063
|
|
222222222222/\002/0/0 0.0876786
|
|
2222222222222/00//\00 0.0760007
|
|
222222222222200//2000 -0.0710009
|
|
22222222222220002/00/ -0.0710009
|
|
222222222222/000\//20 -0.0533718
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00196382 -0.00459844 0.86356878
|
|
Singles 0.06192972 -0.15680129 -0.33999933
|
|
Pairs 0.16217169 -0.64432047 -1.39710921
|
|
Total 1.22606523 -0.80572020 -0.87353977
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.67807525
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.48793880
|
|
One electron energy -713.66649491
|
|
Two electron energy 278.23506091
|
|
Virial quotient -1.00027507
|
|
Correlation energy -0.87353977
|
|
!RSPT2 STATE 1.2 Energy -231.551615020623
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -231.418739928497
|
|
|
|
Correlation energy -0.90810326
|
|
!RSPT3 STATE 1.2 Energy -231.586178515963
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 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 * 35467.37 7926.75 5675.96 8409.00 7831.27 5556.61 6.85 60.80 0.01
|
|
REAL TIME * 35598.97 SEC
|
|
DISK USED * 9.84 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 )
|
|
Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 )
|
|
|
|
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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -230.67807525
|
|
1 -230.71463170
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 65654343
|
|
Number of doubly external configurations: 4143829
|
|
Total number of contracted configurations: 70196614
|
|
Total number of uncontracted configurations: 6802612932
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66186486
|
|
Zeroth-order valence energy: -12.44511134
|
|
Zeroth-order total energy: -103.22715722
|
|
First-order energy: -127.45091803
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.64 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5648614 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 1.06271993 -0.01881598 -230.69689123 -0.01881598 -0.80393473 0.63D-01 0.16D+00 297.91
|
|
2 1 2 1.22612891 -0.87246517 -231.55054042 -0.85364919 0.00128838 0.12D-03 0.28D-03 369.69
|
|
3 1 2 1.22592929 -0.87347884 -231.55155409 -0.00101366 -0.00081564 0.72D-05 0.18D-05 441.19
|
|
4 1 2 1.22606089 -0.87353821 -231.55161346 -0.00005937 0.00003183 0.54D-07 0.18D-06 513.87
|
|
5 1 2 1.22606284 -0.87353931 -231.55161457 -0.00000110 -0.00001596 0.76D-08 0.14D-08 586.90
|
|
6 1 2 1.22606530 -0.87354007 -231.55161532 -0.00000076 0.00000067 0.56D-10 0.26D-09 659.31
|
|
7 1 2 1.22606552 -0.87354014 -231.55161539 -0.00000007 -0.00000043 0.15D-10 0.19D-11 731.80
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22606552 -0.80572048 -231.48379573
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00459857 0.00196393
|
|
Space S -0.15680133 0.06192978
|
|
Space P -0.64432058 0.16217181
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 38.2%
|
|
S 13.3% 17.1%
|
|
P 0.0% 28.2% 0.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 731.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00196393 gnorms= 0.06192978 gnormp= 0.16217181 gnorm= 1.22606552
|
|
ecorri= -0.00459857 ecorrs= -0.15680133 ecorrp= -0.64432058 ecorr= -0.87354014
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222222/002/000 -0.6467882
|
|
2222222222222000/20/0 0.6467882
|
|
222222222222//00\20/0 -0.2088074
|
|
2222222222222000///\0 0.1533525
|
|
2222222222222/0020/00 0.1069869
|
|
222222222222/2002/000 -0.1046068
|
|
2222222222222000/\//0 -0.1035977
|
|
222222222222200/2/000 0.0710010
|
|
2222222222222000/200/ -0.0710010
|
|
222222222222//00/\\/0 0.0550582
|
|
|
|
|
|
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 0.00196393 -0.00459857 0.86356886
|
|
Singles 0.06192978 -0.15680133 -0.33999944
|
|
Pairs 0.16217181 -0.64432059 -1.39710956
|
|
Total 1.22606552 -0.80572048 -0.87354014
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.67807525
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.48794006
|
|
One electron energy -713.66649642
|
|
Two electron energy 278.23506206
|
|
Virial quotient -1.00027507
|
|
Correlation energy -0.87354014
|
|
!RSPT2 STATE 2.3 Energy -231.551615389207
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.3|H|2.3> -231.418739965338
|
|
|
|
Correlation energy -0.90810352
|
|
!RSPT3 STATE 2.3 Energy -231.586178775836
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 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 * 43900.12 8432.75 7926.75 5675.96 8409.00 7831.27 5556.61 6.85 60.80 0.01
|
|
REAL TIME * 44062.35 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -231.586178775836
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-231.58617878 -231.58617852 -231.76499552 -231.58867287 -231.58867236 -231.76505738 -230.67807525
|
|
**********************************************************************************************************************************
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Molpro calculation terminated
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