1294 lines
56 KiB
Plaintext
1294 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1195357/molpro.Sm0Ltgm082/
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Global scratch directory : /state/partition1/1195357/molpro.Sm0Ltgm082/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195357/molpro.Sm0Ltgm082/
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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 1B2u calculation
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memory,2000,m
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file,2,benz_sa2cas9_avtz_3b2u.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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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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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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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= 0.09 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 * benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1B2u calculation
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64 bit serial version DATE: 14-Jan-22 TIME: 22:03:54
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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_sa2cas9_avtz_3b2u.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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(2:3) = 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(1:3) = -230.85646553 -230.67552230 -230.60851696
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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(1:3) = -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) = -0.00000000 -0.00000000 -0.00000000
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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) = 0.00000000 0.00000000 0.00000000
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -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 * 0.13 0.01
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REAL TIME * 0.17 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: 19.30 SEC, REAL TIME: 23.38 SEC
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SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.90 SEC, REAL TIME: 7.33 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 * 60.60 60.47 0.01
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REAL TIME * 71.32 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: 2
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Number of CSFs: 852 (1128 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: 0.50000
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Weight factors for state symmetry 2: 0.00000 0.50000
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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: 5539
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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 41 0 -230.73249124 -230.73249124 -0.00000000 0.00002685 0.00000000 0.00000003 0.12E-04 4.14
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.64E-08)
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Final energy: -230.73249124
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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 0.57796 3 1 s 0.81736
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2.1 2.00000 0.00000 1 1 s 0.81644 3 1 s -0.57731
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3.1 2.00000 0.00000 1 2 s 0.51784 3 2 s 0.73234
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4.1 2.00000 0.00000 1 2 s 0.59400 3 2 s -0.42002 3 1 px 0.35387 3 1 py 0.42837
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7 1 s -0.28390 11 1 s 0.40150
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5.1 2.00000 0.00000 1 1 py -0.41675 3 1 px 0.51042 3 1 py -0.29469 7 1 s -0.56678
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11 1 s -0.40077
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6.1 2.00000 0.00000 1 4 s -0.28186 1 1 py -0.48444 3 1 py 0.76574 7 1 s 0.41251
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11 1 s -0.58337
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1.2 2.00000 0.00000 3 1 s 1.00111
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2.2 2.00000 0.00000 3 2 s 0.90366 7 1 s 0.33196 7 3 s -0.26262
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3.2 2.00000 0.00000 1 1 px -0.59891 3 1 px 0.42350 3 1 py 0.73352
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4.2 2.00000 0.00000 3 4 s -0.26888 3 1 px 0.60760 3 1 py -0.50362 7 1 s -0.72323
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1.3 2.00000 0.00000 1 1 s 0.81740 3 1 s 0.57799
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2.3 2.00000 0.00000 1 1 s -0.57804 3 1 s 0.81747
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3.3 2.00000 0.00000 1 2 s 0.73784 3 2 s 0.52173 11 1 s -0.27105
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4.3 2.00000 0.00000 1 2 s -0.34515 1 4 s -0.34033 1 5 s -0.36768 1 1 py -0.27888
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3 2 s 0.48811 3 4 s 0.48130 3 5 s 0.51998 3 1 px -0.34156
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7 1 s 0.69403 7 3 s -0.34345 11 1 s 0.49075
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5.3 2.00000 0.00000 1 1 py 0.63524 3 1 px -0.50362 7 1 s 0.41755 11 1 s -0.59051
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1.4 2.00000 0.00000 3 1 s 0.99993
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2.4 2.00000 0.00000 1 1 px 0.44737 3 2 s -0.72750 3 1 py -0.35387 7 1 s -0.49173
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3.4 2.00000 0.00000 1 1 px -0.56047 3 4 s -0.34521 3 1 px 0.71198 7 1 s -0.71448
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7 3 s 0.29156
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1.5 1.00000 0.00000 1 1 pz 0.45027 3 1 pz 0.63678
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2.5 1.00000 0.00000 1 1 pz 0.71411 1 4 pz 0.53066 3 1 pz -0.50495 3 4 pz -0.37523
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3.5 1.00000 0.00000 1 1 pz -0.89770 1 3 pz 0.40934 1 4 pz 1.63902 3 1 pz 0.63545
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3 3 pz -0.28987 3 4 pz -1.15902 3 3 d1- 0.25676
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4.5 1.00000 0.00000 1 1 pz -0.60936 1 3 pz 0.37603 3 1 pz -0.86077 3 3 pz 0.53133
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1.6 1.00000 0.00000 3 1 pz 0.84851
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1.7 1.00000 0.00000 1 1 pz 0.69280 3 1 pz 0.48989
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2.7 1.00000 0.00000 1 1 pz -0.80209 1 3 pz -0.30468 3 1 pz 1.13433 3 3 pz 0.43088
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1.8 1.00000 0.00000 3 1 pz 0.87461 3 4 pz 0.64992
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2.8 1.00000 0.00000 1 3 d1+ -0.27046 3 1 pz -1.09985 3 3 pz 0.50158 3 4 pz 2.00741
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CI Coefficients of symmetry 1
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=============================
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2000 2 20 00 0.94351419
|
|
2200 2 00 00 -0.12876914
|
|
2000 0 20 20 -0.12876912
|
|
2a00 b a0 b0 0.08193064
|
|
2b00 a b0 a0 0.08193064
|
|
2a00 b b0 a0 -0.07621330
|
|
2b00 a a0 b0 -0.07621330
|
|
a000 b 2a b0 0.05767581
|
|
b000 a 2b a0 0.05767581
|
|
ba00 2 ab 00 -0.05767581
|
|
ab00 2 ba 00 -0.05767581
|
|
|
|
Energy: -230.85646556
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2a00 a 20 00 0.65321020 -0.69140992
|
|
2000 2 a0 a0 0.65321022 0.69140992
|
|
aa00 2 b0 a0 0.16123690 0.00000001
|
|
2b00 a aa 00 -0.12696103 0.00000002
|
|
a000 a 20 20 -0.10308334 -0.01614970
|
|
2000 0 2a a0 0.10218619 0.01115763
|
|
2a00 b aa 00 0.10186973 -0.01115763
|
|
aa00 2 a0 b0 -0.09775780 0.01614971
|
|
ba00 2 a0 a0 -0.09307597 -0.00000001
|
|
2a00 a 00 20 -0.04456329 0.07050658
|
|
2200 0 a0 a0 -0.04456328 -0.07050657
|
|
2a00 a ab 00 0.06249474 -0.00000002
|
|
200b a aa 00 0.00001570 -0.05641869
|
|
|
|
Energy: -230.67552233 -230.60851693
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -230.856465556749
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.78942223
|
|
One electron energy -714.67928677
|
|
Two electron energy 279.94300224
|
|
Virial ratio 2.00029050
|
|
|
|
!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 -230.675522326284
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.02029695
|
|
One electron energy -714.07769263
|
|
Two electron energy 279.52235133
|
|
Virial ratio 1.99850760
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.2
|
|
=====================
|
|
!MCSCF STATE 2.2 Energy -230.608516929354
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.65637889
|
|
One electron energy -713.36858254
|
|
Two electron energy 278.88024664
|
|
Virial ratio 1.99979250
|
|
|
|
!MCSCF STATE 2.2 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 -11.23426 1 1 s 0.57796 3 1 s 0.81736
|
|
2.1 2.00000 -11.23247 1 1 s 0.81644 3 1 s -0.57731
|
|
3.1 2.00000 -1.15311 1 2 s 0.51784 3 2 s 0.73234
|
|
4.1 2.00000 -0.82616 1 2 s 0.59400 3 2 s -0.42002 3 1 px 0.35387 3 1 py 0.42837
|
|
7 1 s -0.28390 11 1 s 0.40150
|
|
5.1 2.00000 -0.71210 1 1 py -0.41675 3 1 px 0.51042 3 1 py -0.29469 7 1 s -0.56678
|
|
11 1 s -0.40077
|
|
6.1 2.00000 -0.49614 1 4 s -0.28186 1 1 py -0.48444 3 1 py 0.76574 7 1 s 0.41251
|
|
11 1 s -0.58337
|
|
1.2 2.00000 -11.23369 3 1 s 1.00111
|
|
2.2 2.00000 -1.01603 3 2 s 0.90366 7 1 s 0.33196 7 3 s -0.26262
|
|
3.2 2.00000 -0.62143 1 1 px -0.59891 3 1 px 0.42350 3 1 py 0.73352
|
|
4.2 2.00000 -0.59006 3 4 s -0.26888 3 1 px 0.60760 3 1 py -0.50362 7 1 s -0.72323
|
|
1.3 2.00000 -11.23369 1 1 s 0.81740 3 1 s 0.57799
|
|
2.3 2.00000 -11.23186 1 1 s -0.57804 3 1 s 0.81748
|
|
3.3 2.00000 -1.01603 1 2 s 0.73784 3 2 s 0.52173 11 1 s -0.27105
|
|
4.3 2.00000 -0.64456 1 2 s -0.34515 1 4 s -0.34033 1 5 s -0.36768 1 1 py -0.27888
|
|
3 2 s 0.48811 3 4 s 0.48130 3 5 s 0.51998 3 1 px -0.34156
|
|
7 1 s 0.69403 7 3 s -0.34345 11 1 s 0.49075
|
|
5.3 2.00000 -0.59006 1 1 py 0.63524 3 1 px -0.50362 7 1 s 0.41755 11 1 s -0.59051
|
|
1.4 2.00000 -11.23247 3 1 s 0.99993
|
|
2.4 2.00000 -0.82616 1 1 px 0.44737 3 2 s -0.72750 3 1 py -0.35387 7 1 s -0.49173
|
|
3.4 2.00000 -0.49614 1 1 px -0.56047 3 4 s -0.34521 3 1 px 0.71198 7 1 s -0.71448
|
|
7 3 s 0.29156
|
|
1.5 1.96997 -0.49021 1 1 pz 0.44947 3 1 pz 0.63564
|
|
2.5 0.29719 0.09162 1 1 pz 0.62623 1 4 pz 0.68289 3 1 pz -0.44281 3 4 pz -0.48288
|
|
3.5 0.00992 0.48533 1 1 pz -0.96137 1 3 pz 0.39629 1 4 pz 1.58169 3 1 pz 0.67980
|
|
3 3 pz -0.28022 3 4 pz -1.11842
|
|
4.5 0.00730 0.49040 1 1 pz -0.60949 1 3 pz 0.37586 3 1 pz -0.86194 3 3 pz 0.53154
|
|
1.6 1.69092 -0.30550 3 1 pz 0.84851
|
|
1.7 1.69092 -0.30550 1 1 pz 0.69280 3 1 pz 0.48989
|
|
2.7 0.02666 0.42158 1 1 pz -0.80209 1 3 pz -0.30468 3 1 pz 1.13433 3 3 pz 0.43088
|
|
1.8 0.29719 0.09162 3 1 pz 0.76697 3 4 pz 0.83637
|
|
2.8 0.00992 0.48533 1 3 d1+ -0.26158 3 1 pz -1.17744 3 3 pz 0.48536 3 4 pz 1.93716
|
|
|
|
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 0.94349464
|
|
2200 2 00 00 -0.12064740
|
|
2000 0 20 20 -0.12064740
|
|
2a00 b a0 b0 0.07682768
|
|
2b00 a b0 a0 0.07682768
|
|
2a00 b b0 a0 -0.07295705
|
|
2b00 a a0 b0 -0.07295705
|
|
a000 b 2a b0 0.05549764
|
|
b000 a 2b a0 0.05549764
|
|
ba00 2 ab 00 -0.05549764
|
|
ab00 2 ba 00 -0.05549764
|
|
|
|
Energy: -230.85646556
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2a00 a 20 00 0.64685357 -0.69217939
|
|
2000 2 a0 a0 0.64685357 0.69217939
|
|
aa00 2 b0 a0 0.15517644 0.00000000
|
|
2b00 a aa 00 -0.12357638 0.00000000
|
|
2000 0 2a a0 0.10046935 0.01160389
|
|
2a00 b aa 00 0.10029056 -0.01160389
|
|
20a0 a 20 00 -0.09789461 0.02471162
|
|
2000 2 a0 0a -0.09789448 -0.02471162
|
|
a000 a 20 20 -0.09757665 -0.01751164
|
|
aa00 2 a0 b0 -0.09245281 0.01751164
|
|
ba00 2 a0 a0 -0.08907337 0.00000000
|
|
2a00 a 00 20 -0.04127943 0.06852150
|
|
2200 0 a0 a0 -0.04127943 -0.06852150
|
|
2a00 a ab 00 0.05998378 -0.00000000
|
|
200b a aa 00 0.00000016 -0.05641275
|
|
|
|
Energy: -230.67552233 -230.60851693
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 67.52 6.92 60.47 0.01
|
|
REAL TIME * 79.31 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: 2.58 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 -230.85646556
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-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= 0.59D-02 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66198638
|
|
Zeroth-order valence energy: -19.81030451
|
|
Zeroth-order total energy: -110.59247192
|
|
First-order energy: -120.26399363
|
|
|
|
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: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.06551345 -0.01965404 -230.87611959 -0.01965404 -0.81318893 0.66D-01 0.16D+00 75.79
|
|
2 1 1 1.23009033 -0.87928552 -231.73575107 -0.85963148 0.00226840 0.15D-03 0.28D-03 118.79
|
|
3 1 1 1.22816371 -0.87982050 -231.73628606 -0.00053498 -0.00081240 0.56D-05 0.17D-05 161.66
|
|
4 1 1 1.22831865 -0.87988317 -231.73634873 -0.00006268 0.00004124 0.47D-07 0.11D-06 204.40
|
|
5 1 1 1.22831446 -0.87988225 -231.73634780 0.00000093 -0.00001265 0.35D-08 0.11D-08 247.01
|
|
6 1 1 1.22831649 -0.87988287 -231.73634843 -0.00000062 0.00000085 0.48D-10 0.93D-10 289.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22831649 -0.81138793 -231.66785348
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00485781 0.00210166
|
|
Space S -0.16113666 0.06379013
|
|
Space P -0.64539345 0.16242470
|
|
|
|
|
|
=====================================
|
|
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: 289.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00210166 gnorms= 0.06379013 gnormp= 0.16242470 gnorm= 1.22831649
|
|
ecorri= -0.00485781 ecorrs= -0.16113666 ecorrp= -0.64539345 ecorr= -0.87988287
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200022000 0.9434946
|
|
2222222222222/00\/0\0 0.1497846
|
|
222222222222220020000 -0.1206476
|
|
222222222222200002020 -0.1206474
|
|
222222222222/000\2/\0 0.0936144
|
|
222222222222/\002/\00 0.0728786
|
|
2222222222222/\020000 0.0675921
|
|
2222222222222000020/\ 0.0675921
|
|
222222222222//002\\00 0.0660200
|
|
22222222222220/0\/0\0 -0.0506035
|
|
2222222222222/00\/00\ -0.0506035
|
|
|
|
|
|
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 0.00210166 -0.00485781 0.86934671
|
|
Singles 0.06379013 -0.16113657 -0.34947858
|
|
Pairs 0.16242470 -0.64539320 -1.39975101
|
|
Total 1.22831649 -0.81138758 -0.87988287
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.85646556
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.23282688
|
|
One electron energy -714.09872925
|
|
Two electron energy 278.48256184
|
|
Virial quotient -1.00217755
|
|
Correlation energy -0.87988287
|
|
!RSPT2 STATE 1.1 Energy -231.736348429542
|
|
|
|
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> -231.596519708677
|
|
|
|
Correlation energy -0.90902050
|
|
!RSPT3 STATE 1.1 Energy -231.765486054028
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 5618.62 5551.10 6.92 60.47 0.01
|
|
REAL TIME * 5646.48 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: 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -230.60851693
|
|
1 -230.67552233
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-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= 0.59D-02 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66198638
|
|
Zeroth-order valence energy: -20.01551276
|
|
Zeroth-order total energy: -110.79768017
|
|
First-order energy: -119.81083676
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 6.53 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 2 1.08843318 -0.02652995 -230.63504688 -0.02652995 -0.84685496 0.88D-01 0.17D+00 268.35
|
|
2 1 2 1.25570890 -0.92755094 -231.53606787 -0.90102099 0.00050846 0.14D-03 0.38D-03 339.09
|
|
3 1 2 1.25677578 -0.92915305 -231.53766997 -0.00160210 -0.00099955 0.11D-04 0.18D-05 409.74
|
|
4 1 2 1.25692788 -0.92922213 -231.53773906 -0.00006908 0.00002397 0.59D-07 0.34D-06 480.02
|
|
5 1 2 1.25694084 -0.92922672 -231.53774365 -0.00000459 -0.00001992 0.21D-07 0.17D-08 549.94
|
|
6 1 2 1.25694337 -0.92922752 -231.53774445 -0.00000079 0.00000051 0.10D-09 0.10D-08 619.90
|
|
7 1 2 1.25694415 -0.92922775 -231.53774468 -0.00000023 -0.00000064 0.91D-10 0.46D-11 689.82
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.25694415 -0.85214451 -231.46066144
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00569491 0.00257707
|
|
Space S -0.19663193 0.08843430
|
|
Space P -0.64981766 0.16593279
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 36.4%
|
|
S 13.5% 17.8%
|
|
P 0.0% 29.2% 0.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 689.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00257707 gnorms= 0.08843430 gnormp= 0.16593279 gnorm= 1.25694415
|
|
ecorri= -0.00569491 ecorrs= -0.19663193 ecorrp= -0.64981766 ecorr= -0.92922775
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222222220002/0/0 0.6921794
|
|
2222222222222/00/2000 -0.6921794
|
|
22222222222222000/0/0 -0.0685215
|
|
2222222222222/00/0020 0.0685214
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00257707 -0.00569491 0.91680761
|
|
Singles 0.08843430 -0.19663192 -0.42883770
|
|
Pairs 0.16593279 -0.64981766 -1.41719767
|
|
Total 1.25694415 -0.85214449 -0.92922775
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.60851693
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.23729704
|
|
One electron energy -713.11296820
|
|
Two electron energy 277.69540454
|
|
Virial quotient -1.00129930
|
|
Correlation energy -0.92922775
|
|
!RSPT2 STATE 2.2 Energy -231.537744681141
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.2|H|2.2> -231.359140527957
|
|
|
|
Correlation energy -0.94349200
|
|
!RSPT3 STATE 2.2 Energy -231.552008926126
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 13579.61 7960.99 5551.10 6.92 60.47 0.01
|
|
REAL TIME * 13636.78 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)
|
|
|
|
|
|
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 -230.85646556
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-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= 0.59D-02 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66198638
|
|
Zeroth-order valence energy: -12.41953667
|
|
Zeroth-order total energy: -103.20170408
|
|
First-order energy: -127.65476148
|
|
|
|
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 1.06252462 -0.01875738 -230.87522294 -0.01875738 -0.80901370 0.63D-01 0.16D+00 72.53
|
|
2 1 1 1.22628057 -0.87404724 -231.73051280 -0.85528985 0.00220873 0.13D-03 0.26D-03 115.49
|
|
3 1 1 1.22437444 -0.87454583 -231.73101139 -0.00049859 -0.00078051 0.50D-05 0.16D-05 158.35
|
|
4 1 1 1.22452149 -0.87460512 -231.73107067 -0.00005928 0.00003932 0.42D-07 0.92D-07 201.02
|
|
5 1 1 1.22451701 -0.87460407 -231.73106962 0.00000105 -0.00001177 0.28D-08 0.96D-09 243.66
|
|
6 1 1 1.22451893 -0.87460466 -231.73107022 -0.00000059 0.00000078 0.36D-10 0.71D-10 286.26
|
|
7 1 1 1.22451887 -0.87460464 -231.73107020 0.00000002 -0.00000024 0.29D-11 0.12D-11 328.82
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22451887 -0.80724898 -231.66371454
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00476726 0.00200988
|
|
Space S -0.15820834 0.06091694
|
|
Space P -0.64427338 0.16159205
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 18.6%
|
|
S 17.4% 11.1%
|
|
P 0.1% 48.2% 0.2%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 328.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00200988 gnorms= 0.06091694 gnormp= 0.16159205 gnorm= 1.22451887
|
|
ecorri= -0.00476726 ecorrs= -0.15820834 ecorrp= -0.64427338 ecorr= -0.87460464
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200022000 0.9434946
|
|
2222222222222/00\/0\0 0.1497846
|
|
222222222222220020000 -0.1206476
|
|
222222222222200002020 -0.1206474
|
|
222222222222/000\2/\0 0.0936144
|
|
222222222222/\002/\00 0.0728786
|
|
2222222222222/\020000 0.0675921
|
|
2222222222222000020/\ 0.0675921
|
|
222222222222//002\\00 0.0660200
|
|
22222222222220/0\/0\0 -0.0506035
|
|
2222222222222/00\/00\ -0.0506035
|
|
|
|
|
|
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 0.00200988 -0.00476726 0.86427462
|
|
Singles 0.06091694 -0.15820835 -0.34281804
|
|
Pairs 0.16159205 -0.64427340 -1.39606122
|
|
Total 1.22451887 -0.80724901 -0.87460464
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.85646556
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.23556927
|
|
One electron energy -714.12363712
|
|
Two electron energy 278.51274795
|
|
Virial quotient -1.00214284
|
|
Correlation energy -0.87460464
|
|
!RSPT2 STATE 1.1 Energy -231.731070196795
|
|
|
|
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> -231.598721820749
|
|
|
|
Correlation energy -0.90890684
|
|
!RSPT3 STATE 1.1 Energy -231.765372395939
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 19166.92 5587.30 7960.99 5551.10 6.92 60.47 0.01
|
|
REAL TIME * 19240.58 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: 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -230.60851693
|
|
1 -230.67552233
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-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= 0.59D-02 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66198638
|
|
Zeroth-order valence energy: -12.91580816
|
|
Zeroth-order total energy: -103.69797557
|
|
First-order energy: -126.91054136
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 6.57 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 2 1.07547257 -0.02264177 -230.63115870 -0.02264177 -0.83052411 0.75D-01 0.16D+00 267.80
|
|
2 1 2 1.23923977 -0.90613674 -231.51465367 -0.88349497 0.00060268 0.12D-03 0.30D-03 338.52
|
|
3 1 2 1.24015370 -0.90753789 -231.51605482 -0.00140115 -0.00086260 0.67D-05 0.13D-05 409.06
|
|
4 1 2 1.24028905 -0.90759571 -231.51611264 -0.00005782 0.00002006 0.34D-07 0.14D-06 479.43
|
|
5 1 2 1.24029337 -0.90759739 -231.51611432 -0.00000168 -0.00001414 0.56D-08 0.73D-09 549.47
|
|
6 1 2 1.24029538 -0.90759801 -231.51611494 -0.00000062 0.00000034 0.28D-10 0.17D-09 619.53
|
|
7 1 2 1.24029560 -0.90759807 -231.51611500 -0.00000006 -0.00000033 0.91D-11 0.84D-12 689.53
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.24029560 -0.83550939 -231.44402632
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00539127 0.00227483
|
|
Space S -0.18461286 0.07528131
|
|
Space P -0.64550526 0.16273945
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 36.3%
|
|
S 13.5% 17.8%
|
|
P 0.0% 29.2% 0.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 689.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00227483 gnorms= 0.07528131 gnormp= 0.16273945 gnorm= 1.24029560
|
|
ecorri= -0.00539127 ecorrs= -0.18461286 ecorrp= -0.64550526 ecorr= -0.90759807
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222222220002/0/0 0.6921794
|
|
2222222222222/00/2000 -0.6921794
|
|
22222222222222000/0/0 -0.0685215
|
|
2222222222222/00/0020 0.0685214
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00227483 -0.00539127 0.89588519
|
|
Singles 0.07528131 -0.18461286 -0.40108293
|
|
Pairs 0.16273945 -0.64550525 -1.40240033
|
|
Total 1.24029560 -0.83550938 -0.90759807
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.60851693
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.22021925
|
|
One electron energy -713.10022826
|
|
Two electron energy 277.70429429
|
|
Virial quotient -1.00127971
|
|
Correlation energy -0.90759807
|
|
!RSPT2 STATE 2.2 Energy -231.516115001059
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.2|H|2.2> -231.366370172983
|
|
|
|
Correlation energy -0.93996208
|
|
!RSPT3 STATE 2.2 Energy -231.548479004361
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 27130.47 7963.54 5587.30 7960.99 5551.10 6.92 60.47 0.01
|
|
REAL TIME * 27233.42 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -231.548479004361
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RS3 RS3 RS3 RS3 MULTI
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|
-231.54847900 -231.76537240 -231.55200893 -231.76548605 -230.60851693
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**********************************************************************************************************************************
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Molpro calculation terminated
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