1299 lines
55 KiB
Plaintext
1299 lines
55 KiB
Plaintext
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Working directory : /state/partition2/1195497/molpro.oPWT8cRIat/
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Global scratch directory : /state/partition2/1195497/molpro.oPWT8cRIat/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1195497/molpro.oPWT8cRIat/
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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= 0.01 sec
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***,benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1B1u calculation
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memory,2000,m
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file,2,benz_sa2cas9_avtz_3b1u.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,42,3,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,2}
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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,42,3,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1B1u calculation
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64 bit serial version DATE: 17-Jan-22 TIME: 22:15:07
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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_3b1u.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) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(2) = 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(1:2) = -230.85633783 -230.71500773
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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(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.00 500 610 700 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 0.02
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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: 19.36 SEC, REAL TIME: 23.56 SEC
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SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 5.02 SEC, REAL TIME: 7.18 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 * 61.94 61.81 0.02
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REAL TIME * 71.61 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=3
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Number of states: 1
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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: 0.50000
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Weight factors for state symmetry 2: 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: 4423
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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 -230.78567278 -230.78567278 -0.00000000 0.00001876 0.00000000 0.00000002 0.17E-03 4.12
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08)
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Final energy: -230.78567278
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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 0.51710 3 2 s 0.73128
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4.1 2.00000 0.00000 1 2 s 0.59239 3 2 s -0.41888 3 1 px 0.35221 3 1 py 0.42516
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7 1 s -0.28535 11 1 s 0.40354
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5.1 2.00000 0.00000 1 1 py -0.41451 3 1 px 0.50767 3 1 py -0.29310 7 1 s -0.56718
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11 1 s -0.40106
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6.1 2.00000 0.00000 1 4 s -0.27601 1 1 py -0.48082 3 1 py 0.76411 7 1 s 0.41200
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11 1 s -0.58266
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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 0.90182 7 1 s 0.33348 7 3 s -0.26188
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3.2 2.00000 0.00000 1 1 px -0.59725 3 1 px 0.42232 3 1 py 0.73148
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4.2 2.00000 0.00000 3 4 s -0.25933 3 1 px 0.60379 3 1 py -0.50131 7 1 s -0.72336
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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 0.81743
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3.3 2.00000 0.00000 1 2 s 0.73633 3 2 s 0.52066 11 1 s -0.27228
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4.3 2.00000 0.00000 1 2 s -0.34354 1 4 s -0.33780 1 5 s -0.36423 1 1 py -0.27690
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3 2 s 0.48584 3 4 s 0.47772 3 5 s 0.51510 3 1 px -0.33914
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7 1 s 0.69454 7 3 s -0.33862 11 1 s 0.49111
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5.3 2.00000 0.00000 1 1 py 0.63160 3 1 px -0.50131 7 1 s 0.41763 11 1 s -0.59062
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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 0.44442 3 2 s -0.72553 3 1 py -0.35221 7 1 s -0.49423
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3.4 2.00000 0.00000 1 1 px -0.56013 3 4 s -0.33804 3 1 px 0.70803 7 1 s -0.71361
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7 3 s 0.27478
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1.5 1.00000 0.00000 1 1 pz 0.45622 3 1 pz 0.64519
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2.5 1.00000 0.00000 1 1 pz 0.83758 3 1 pz -0.59226
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3.5 1.00000 0.00000 1 1 pz -0.63821 1 3 pz 0.42828 3 1 pz -0.90257 3 3 pz 0.60568
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4.5 1.00000 0.00000 1 1 pz -0.91405 1 3 pz 0.83032 1 4 pz 0.75652 3 1 pz 0.64633
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3 3 pz -0.58712 3 4 pz -0.53494
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1.6 1.00000 0.00000 3 1 pz 0.86193
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1.7 1.00000 0.00000 1 1 pz 0.70376 3 1 pz 0.49763
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2.7 1.00000 0.00000 1 1 pz -0.76091 1 3 pz -0.34399 3 1 pz 1.07609 3 3 pz 0.48648
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1.8 1.00000 0.00000 3 1 pz 1.02582
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2.8 1.00000 0.00000 3 1 pz -1.11948 3 3 pz 1.01693 3 4 pz 0.92655
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CI Coefficients of symmetry 1
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=============================
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2000 2 20 00 0.94117758
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2000 0 20 20 -0.14165741
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2200 2 00 00 -0.14165741
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2b00 a b0 a0 0.09090654
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2a00 b a0 b0 0.09090654
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2b00 a a0 b0 -0.07910398
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2a00 b b0 a0 -0.07910398
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ab00 2 ba 00 -0.06201484
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ba00 2 ab 00 -0.06201484
|
|
b000 a 2b a0 0.06201484
|
|
a000 b 2a b0 0.06201484
|
|
|
|
Energy: -230.85633799
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2000 a 20 a0 0.66145270
|
|
2a00 2 a0 00 0.66145265
|
|
a000 2 2a 00 0.18389746
|
|
2200 a 00 a0 -0.11831791
|
|
2a00 0 a0 20 -0.11831791
|
|
ba00 a ab a0 -0.07379413
|
|
ab00 a ba a0 -0.06062847
|
|
aa00 b aa b0 -0.06062846
|
|
a000 0 2a 20 -0.06007936
|
|
a200 2 0a 00 -0.06007936
|
|
2000 a ba a0 -0.05687955
|
|
2000 b aa a0 0.05687953
|
|
2a00 0 2a 00 0.05687953
|
|
2a00 2 0a 00 -0.05687952
|
|
ab00 a 20 a0 0.05057878
|
|
aa00 a 20 b0 -0.05057878
|
|
a000 2 a0 20 -0.05057877
|
|
a200 2 a0 00 0.05057877
|
|
|
|
Energy: -230.71500756
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -230.856337994624
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.73977186
|
|
One electron energy -714.56474042
|
|
Two electron energy 279.82858345
|
|
Virial ratio 2.00050518
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -230.715007562936
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.02994773
|
|
One electron energy -714.15369707
|
|
Two electron energy 279.55887053
|
|
Virial ratio 1.99863680
|
|
|
|
!MCSCF STATE 1.3 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 -11.22138 1 1 s 0.57794 3 1 s 0.81733
|
|
2.1 2.00000 -11.21960 1 1 s 0.81639 3 1 s -0.57728
|
|
3.1 2.00000 -1.14498 1 2 s 0.51710 3 2 s 0.73128
|
|
4.1 2.00000 -0.81848 1 2 s 0.59239 3 2 s -0.41888 3 1 px 0.35221 3 1 py 0.42516
|
|
7 1 s -0.28535 11 1 s 0.40354
|
|
5.1 2.00000 -0.70491 1 1 py -0.41451 3 1 px 0.50767 3 1 py -0.29310 7 1 s -0.56718
|
|
11 1 s -0.40106
|
|
6.1 2.00000 -0.48842 1 4 s -0.27601 1 1 py -0.48082 3 1 py 0.76411 7 1 s 0.41200
|
|
11 1 s -0.58266
|
|
1.2 2.00000 -11.22081 3 1 s 1.00107
|
|
2.2 2.00000 -1.00809 3 2 s 0.90182 7 1 s 0.33348 7 3 s -0.26188
|
|
3.2 2.00000 -0.61252 1 1 px -0.59725 3 1 px 0.42232 3 1 py 0.73148
|
|
4.2 2.00000 -0.58263 3 4 s -0.25933 3 1 px 0.60379 3 1 py -0.50131 7 1 s -0.72336
|
|
1.3 2.00000 -11.22081 1 1 s 0.81737 3 1 s 0.57797
|
|
2.3 2.00000 -11.21899 1 1 s -0.57801 3 1 s 0.81744
|
|
3.3 2.00000 -1.00809 1 2 s 0.73633 3 2 s 0.52066 11 1 s -0.27228
|
|
4.3 2.00000 -0.63797 1 2 s -0.34354 1 4 s -0.33780 1 5 s -0.36423 1 1 py -0.27690
|
|
3 2 s 0.48584 3 4 s 0.47772 3 5 s 0.51510 3 1 px -0.33914
|
|
7 1 s 0.69454 7 3 s -0.33862 11 1 s 0.49111
|
|
5.3 2.00000 -0.58263 1 1 py 0.63160 3 1 px -0.50131 7 1 s 0.41763 11 1 s -0.59062
|
|
1.4 2.00000 -11.21960 3 1 s 0.99987
|
|
2.4 2.00000 -0.81848 1 1 px 0.44442 3 2 s -0.72553 3 1 py -0.35221 7 1 s -0.49423
|
|
3.4 2.00000 -0.48842 1 1 px -0.56013 3 4 s -0.33804 3 1 px 0.70803 7 1 s -0.71361
|
|
7 3 s 0.27478
|
|
1.5 1.93809 -0.48068 1 1 pz 0.45006 3 1 pz 0.63648
|
|
2.5 0.30212 0.09541 1 1 pz 0.63983 1 3 pz 0.29049 1 4 pz 0.29084 3 1 pz -0.45243
|
|
3.5 0.00342 0.52056 1 1 pz -0.64257 1 3 pz 0.42860 3 1 pz -0.90873 3 3 pz 0.60614
|
|
4.5 0.01437 0.60738 1 1 pz -1.06191 1 3 pz 0.78839 1 4 pz 0.71303 3 1 pz 0.75088
|
|
3 3 pz -0.55747 3 4 pz -0.50419
|
|
1.6 1.68288 -0.29920 3 1 pz 0.86193
|
|
1.7 1.68288 -0.29920 1 1 pz 0.70376 3 1 pz 0.49763
|
|
2.7 0.05975 0.39733 1 1 pz -0.76091 1 3 pz -0.34399 3 1 pz 1.07609 3 3 pz 0.48648
|
|
1.8 0.30212 0.09541 3 1 pz 0.78363 3 3 pz 0.35578 3 4 pz 0.35621
|
|
2.8 0.01437 0.60738 3 1 pz -1.30056 3 3 pz 0.96557 3 4 pz 0.87328
|
|
|
|
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 0.94111334
|
|
2200 2 00 00 -0.12977447
|
|
2000 0 20 20 -0.12977446
|
|
2b00 a b0 a0 0.08365599
|
|
2a00 b a0 b0 0.08365599
|
|
2b00 a a0 b0 -0.07541451
|
|
2a00 b b0 a0 -0.07541451
|
|
b000 a 2b a0 0.05872061
|
|
a000 b 2a b0 0.05872061
|
|
ab00 2 ba 00 -0.05872061
|
|
ba00 2 ab 00 -0.05872061
|
|
|
|
Energy: -230.85633799
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2000 a 20 a0 0.65334716
|
|
2a00 2 a0 00 0.65334706
|
|
a000 2 2a 00 0.18385093
|
|
2200 a 00 a0 -0.10729961
|
|
2a00 0 a0 20 -0.10729959
|
|
2000 a 20 0a -0.10596445
|
|
200a 2 a0 00 -0.10596443
|
|
ba00 a ab a0 -0.06899370
|
|
2000 a ba a0 -0.05684295
|
|
2000 b aa a0 0.05684295
|
|
2a00 0 2a 00 0.05684295
|
|
2a00 2 0a 00 -0.05684293
|
|
ab00 a ba a0 -0.05614384
|
|
aa00 b aa b0 -0.05614383
|
|
a000 0 2a 20 -0.05535495
|
|
a200 2 0a 00 -0.05535494
|
|
|
|
Energy: -230.71500756
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 68.75 6.81 61.81 0.02
|
|
REAL TIME * 79.51 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: 2.56 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 -230.85633799
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.14D-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= 0.72D-02 FXMAX= 0.26D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66178158
|
|
Zeroth-order valence energy: -19.86444631
|
|
Zeroth-order total energy: -110.64640892
|
|
First-order energy: -120.20992908
|
|
|
|
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.47 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 1.06569777 -0.01970933 -230.87604733 -0.01970933 -0.81065498 0.66D-01 0.16D+00 78.49
|
|
2 1 1 1.22928507 -0.87961409 -231.73595209 -0.85990476 0.00148376 0.11D-03 0.26D-03 122.08
|
|
3 1 1 1.22867104 -0.88044746 -231.73678546 -0.00083337 -0.00079562 0.60D-05 0.14D-05 165.39
|
|
4 1 1 1.22877453 -0.88049564 -231.73683363 -0.00004818 0.00003542 0.40D-07 0.13D-06 208.70
|
|
5 1 1 1.22877498 -0.88049617 -231.73683417 -0.00000053 -0.00001418 0.44D-08 0.10D-08 251.90
|
|
6 1 1 1.22877657 -0.88049666 -231.73683466 -0.00000049 0.00000076 0.45D-10 0.12D-09 294.91
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22877657 -0.81186369 -231.66820168
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00493206 0.00214384
|
|
Space S -0.16355036 0.06469548
|
|
Space P -0.64338126 0.16193725
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 21.5%
|
|
S 16.9% 10.5%
|
|
P 0.1% 45.1% 0.1%
|
|
|
|
Initialization: 3.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 294.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00214384 gnorms= 0.06469548 gnormp= 0.16193725 gnorm= 1.22877657
|
|
ecorri= -0.00493206 ecorrs= -0.16355036 ecorrp= -0.64338126 ecorr= -0.88049666
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200022000 0.9411134
|
|
2222222222222/00\/0\0 0.1590704
|
|
222222222222220020000 -0.1297746
|
|
222222222222200002020 -0.1297743
|
|
222222222222/000\2/\0 0.0993083
|
|
222222222222/\002/\00 0.0768536
|
|
222222222222//002\\00 0.0702998
|
|
2222222222222/0\20000 0.0589675
|
|
2222222222222000020/\ 0.0589674
|
|
|
|
|
|
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 0.00214384 -0.00493206 0.86979819
|
|
Singles 0.06469548 -0.16355028 -0.35475294
|
|
Pairs 0.16193725 -0.64338093 -1.39554192
|
|
Total 1.22877657 -0.81186327 -0.88049666
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.85633799
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.21203353
|
|
One electron energy -714.05502489
|
|
Two electron energy 278.43837126
|
|
Virial quotient -1.00226978
|
|
Correlation energy -0.88049666
|
|
!RSPT2 STATE 1.1 Energy -231.736834655205
|
|
|
|
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> -231.595937297165
|
|
|
|
Correlation energy -0.90880214
|
|
!RSPT3 STATE 1.1 Energy -231.765140134483
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 5742.94 5674.18 6.81 61.81 0.02
|
|
REAL TIME * 5770.52 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: 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.71500756
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-04
|
|
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= 0.72D-02 FXMAX= 0.26D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66178158
|
|
Zeroth-order valence energy: -19.43496784
|
|
Zeroth-order total energy: -110.21693045
|
|
First-order energy: -120.49807711
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.08 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 1 1.06662879 -0.01998864 -230.73499620 -0.01998864 -0.80613740 0.67D-01 0.17D+00 146.07
|
|
2 1 1 1.23239923 -0.87667758 -231.59168514 -0.85668894 0.00105277 0.12D-03 0.34D-03 218.13
|
|
3 1 1 1.23234342 -0.87785244 -231.59286000 -0.00117485 -0.00095687 0.11D-04 0.20D-05 289.42
|
|
4 1 1 1.23245692 -0.87791194 -231.59291951 -0.00005951 0.00003839 0.72D-07 0.34D-06 360.43
|
|
5 1 1 1.23246565 -0.87791538 -231.59292294 -0.00000343 -0.00002195 0.20D-07 0.22D-08 431.52
|
|
6 1 1 1.23246774 -0.87791604 -231.59292360 -0.00000066 0.00000098 0.13D-09 0.96D-09 502.35
|
|
7 1 1 1.23246841 -0.87791624 -231.59292380 -0.00000020 -0.00000073 0.81D-10 0.68D-11 573.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23246841 -0.80817572 -231.52318328
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00471008 0.00218406
|
|
Space S -0.15729197 0.06598550
|
|
Space P -0.64617366 0.16429885
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 22.3%
|
|
S 16.6% 21.5%
|
|
P 0.0% 35.6% 0.1%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 573.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00218406 gnorms= 0.06598550 gnormp= 0.16429885 gnorm= 1.23246841
|
|
ecorri= -0.00471008 ecorrs= -0.15729197 ecorrp= -0.64617366 ecorr= -0.87791624
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222222/002/000 0.6533483
|
|
2222222222222000/20/0 0.6533459
|
|
222222222222/00022/00 0.1838510
|
|
2222222222222/000/020 -0.1073001
|
|
2222222222222200/00/0 -0.1072994
|
|
222222222222200/2/000 -0.1059650
|
|
2222222222222000/200/ -0.1059644
|
|
2222222222222000/\//0 -0.0803878
|
|
222222222222//00\//\0 -0.0764574
|
|
222222222222/\00//\/0 0.0604109
|
|
2222222222222/0020/00 -0.0568432
|
|
2222222222222/0002/00 0.0568428
|
|
222222222222/20020/00 -0.0553549
|
|
222222222222/00002/20 -0.0553549
|
|
222222222222//00/20\0 -0.0545027
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00218406 -0.00471008 0.86768318
|
|
Singles 0.06598550 -0.15729197 -0.34173058
|
|
Pairs 0.16429885 -0.64617367 -1.40386885
|
|
Total 1.23246841 -0.80817573 -0.87791624
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.71500756
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.55724033
|
|
One electron energy -713.83152431
|
|
Two electron energy 278.35878154
|
|
Virial quotient -1.00015410
|
|
Correlation energy -0.87791624
|
|
!RSPT2 STATE 1.3 Energy -231.592923802667
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -231.445507436994
|
|
|
|
Correlation energy -0.90031808
|
|
!RSPT3 STATE 1.3 Energy -231.615325643967
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 14007.64 8264.70 5674.18 6.81 61.81 0.02
|
|
REAL TIME * 14065.27 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 -230.85633799
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.14D-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= 0.72D-02 FXMAX= 0.26D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66178158
|
|
Zeroth-order valence energy: -12.47792764
|
|
Zeroth-order total energy: -103.25989025
|
|
First-order energy: -127.59644774
|
|
|
|
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.72 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 1.06259323 -0.01877797 -230.87511596 -0.01877797 -0.80632405 0.63D-01 0.16D+00 76.83
|
|
2 1 1 1.22528018 -0.87409039 -231.73042839 -0.85531242 0.00145679 0.99D-04 0.25D-03 121.25
|
|
3 1 1 1.22466601 -0.87488822 -231.73122621 -0.00079782 -0.00076632 0.54D-05 0.13D-05 165.30
|
|
4 1 1 1.22476540 -0.87493410 -231.73127210 -0.00004589 0.00003386 0.36D-07 0.11D-06 209.23
|
|
5 1 1 1.22476521 -0.87493439 -231.73127239 -0.00000029 -0.00001323 0.36D-08 0.87D-09 253.09
|
|
6 1 1 1.22476673 -0.87493487 -231.73127287 -0.00000048 0.00000070 0.35D-10 0.96D-10 296.99
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22476673 -0.80750485 -231.66384285
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00483407 0.00204421
|
|
Space S -0.16046069 0.06164528
|
|
Space P -0.64221010 0.16107725
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 21.7%
|
|
S 17.0% 10.6%
|
|
P 0.1% 45.6% 0.1%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 297.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00204421 gnorms= 0.06164528 gnormp= 0.16107725 gnorm= 1.22476673
|
|
ecorri= -0.00483407 ecorrs= -0.16046069 ecorrp= -0.64221010 ecorr= -0.87493487
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200022000 0.9411134
|
|
2222222222222/00\/0\0 0.1590704
|
|
222222222222220020000 -0.1297746
|
|
222222222222200002020 -0.1297743
|
|
222222222222/000\2/\0 0.0993083
|
|
222222222222/\002/\00 0.0768536
|
|
222222222222//002\\00 0.0702998
|
|
2222222222222/0\20000 0.0589675
|
|
2222222222222000020/\ 0.0589674
|
|
|
|
|
|
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 0.00204421 -0.00483407 0.86445900
|
|
Singles 0.06164528 -0.16046061 -0.34771956
|
|
Pairs 0.16107725 -0.64220980 -1.39167431
|
|
Total 1.22476673 -0.80750448 -0.87493487
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.85633799
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.21259678
|
|
One electron energy -714.07309555
|
|
Two electron energy 278.46200371
|
|
Virial quotient -1.00224329
|
|
Correlation energy -0.87493487
|
|
!RSPT2 STATE 1.1 Energy -231.731272866762
|
|
|
|
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> -231.598290074780
|
|
|
|
Correlation energy -0.90871808
|
|
!RSPT3 STATE 1.1 Energy -231.765056071006
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 19823.53 5815.89 8264.70 5674.18 6.81 61.81 0.02
|
|
REAL TIME * 19896.90 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: 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.71500756
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-04
|
|
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= 0.72D-02 FXMAX= 0.26D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66178158
|
|
Zeroth-order valence energy: -12.37285076
|
|
Zeroth-order total energy: -103.15481337
|
|
First-order energy: -127.56019420
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.49 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 1 1.05790190 -0.01737057 -230.73237813 -0.01737057 -0.79312568 0.58D-01 0.16D+00 149.65
|
|
2 1 1 1.22044687 -0.86012366 -231.57513123 -0.84275309 0.00102948 0.11D-03 0.28D-03 222.62
|
|
3 1 1 1.22032962 -0.86114096 -231.57614853 -0.00101730 -0.00083092 0.71D-05 0.15D-05 295.86
|
|
4 1 1 1.22043446 -0.86119173 -231.57619930 -0.00005077 0.00003164 0.44D-07 0.17D-06 368.46
|
|
5 1 1 1.22043670 -0.86119289 -231.57620045 -0.00000115 -0.00001621 0.68D-08 0.11D-08 440.39
|
|
6 1 1 1.22043850 -0.86119345 -231.57620101 -0.00000056 0.00000069 0.44D-10 0.22D-09 512.31
|
|
7 1 1 1.22043869 -0.86119351 -231.57620107 -0.00000006 -0.00000042 0.11D-10 0.14D-11 584.19
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22043869 -0.79506190 -231.51006946
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00443707 0.00190528
|
|
Space S -0.14876369 0.05728839
|
|
Space P -0.64186113 0.16124502
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 22.4%
|
|
S 16.6% 21.5%
|
|
P 0.0% 35.6% 0.1%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 584.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00190528 gnorms= 0.05728839 gnormp= 0.16124502 gnorm= 1.22043869
|
|
ecorri= -0.00443707 ecorrs= -0.14876369 ecorrp= -0.64186113 ecorr= -0.86119351
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222222/002/000 0.6533483
|
|
2222222222222000/20/0 0.6533459
|
|
222222222222/00022/00 0.1838510
|
|
2222222222222/000/020 -0.1073001
|
|
2222222222222200/00/0 -0.1072994
|
|
222222222222200/2/000 -0.1059650
|
|
2222222222222000/200/ -0.1059644
|
|
2222222222222000/\//0 -0.0803878
|
|
222222222222//00\//\0 -0.0764574
|
|
222222222222/\00//\/0 0.0604109
|
|
2222222222222/0020/00 -0.0568432
|
|
2222222222222/0002/00 0.0568428
|
|
222222222222/20020/00 -0.0553549
|
|
222222222222/00002/20 -0.0553549
|
|
222222222222//00/20\0 -0.0545027
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00190528 -0.00443707 0.85158123
|
|
Singles 0.05728839 -0.14876370 -0.32227510
|
|
Pairs 0.16124502 -0.64186114 -1.39049964
|
|
Total 1.22043869 -0.79506191 -0.86119351
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.71500756
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.54107758
|
|
One electron energy -713.81648401
|
|
Two electron energy 278.36046397
|
|
Virial quotient -1.00015169
|
|
Correlation energy -0.86119351
|
|
!RSPT2 STATE 1.3 Energy -231.576201070575
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -231.450772327508
|
|
|
|
Correlation energy -0.89795582
|
|
!RSPT3 STATE 1.3 Energy -231.612963387500
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 27986.19 8162.66 5815.89 8264.70 5674.18 6.81 61.81 0.02
|
|
REAL TIME * 28089.58 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -231.612963387500
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-231.61296339 -231.76505607 -231.61532564 -231.76514013 -230.71500756
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|