1753 lines
74 KiB
Plaintext
1753 lines
74 KiB
Plaintext
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Working directory : /state/partition1/1196037/molpro.ttkl89PaZm/
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Global scratch directory : /state/partition1/1196037/molpro.ttkl89PaZm/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196037/molpro.ttkl89PaZm/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1Au,2Au calculation
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memory,2000,m
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file,2,tetra_sa3cas10_avtz_au.wfu
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GEOMTYP=xyz
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.0000000000 0.0000000000 1.2605433161
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C 0.0000000000 0.0000000000 -1.2605433161
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N 0.0000000000 1.1942113802 0.6613300177
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N 0.0000000000 -1.1942113802 0.6613300177
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N 0.0000000000 1.1942113802 -0.6613300177
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N 0.0000000000 -1.1942113802 -0.6613300177
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H 0.0000000000 0.0000000000 2.3381742738
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H 0.0000000000 0.0000000000 -2.3381742738}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,2,4,1,5,2,3,1
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closed,5,0,3,0,4,0,2,0
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wf,42,1,0
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wf,42,8,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,8,0}
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{RS3,shift=0.3
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wf,42,8,0
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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,42,8,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,8,0
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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 * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1Au,2Au calculation
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64 bit serial version DATE: 23-Jan-22 TIME: 08:52:40
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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 tetra_sa3cas10_avtz_au.wfu assigned. Implementation=df Size= 19.59 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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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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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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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 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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_NELEC = 42.00000000
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_PROGRAM = RS3
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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 = 3.70000000
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_EHOMO = -0.41619490
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_LUMO = 1.80000000
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_ELUMO = 0.03523420
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_EMP2 = -295.61504366
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_EMP3 = -295.58825939
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_ENERGC(1:2) = -295.42778732 -295.36227504
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_ENERGR = -294.55490854
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_ENERGU = -295.53107273
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_ENERGY = -295.58825939
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_ENERGY_METHOD = RS3
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -294.65384999
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_ENUC = 212.85767471
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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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_TROV = 1.00000000
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_HMAT = -295.36227504
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_VERSION = 0.20190010D+07
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_DATE = 15-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/TETRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 16:23:16
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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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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 19.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.08 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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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 N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group 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 0.000000000 2.382081636
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2 C 6.00 0.000000000 0.000000000 -2.382081636
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3 N 7.00 0.000000000 2.256732443 1.249732611
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4 N 7.00 0.000000000 -2.256732443 1.249732611
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5 N 7.00 0.000000000 2.256732443 -1.249732611
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6 N 7.00 0.000000000 -2.256732443 -1.249732611
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7 H 1.00 0.000000000 0.000000000 4.418509009
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8 H 1.00 0.000000000 0.000000000 -4.418509009
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Bond lengths in Bohr (Angstrom)
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1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252
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( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794)
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2-8 2.036427373 3-5 2.499465223 4-6 2.499465223
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( 1.077630958) ( 1.322660035) ( 1.322660035)
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Bond angles
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1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899
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3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202
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5-2-8 116.64588899 6-2-8 116.64588899
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 456
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NUMBER OF SYMMETRY AOS: 398
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NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au )
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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 + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au )
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NUCLEAR REPULSION ENERGY 212.85767471
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Eigenvalues of metric
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1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02
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2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01
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3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02
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4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00
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5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03
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6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01
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7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02
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8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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1286.341 MB (compressed) written to integral file ( 64.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.48 SEC, REAL TIME: 9.02 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.75 SEC, REAL TIME: 3.37 SEC
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FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 922.65 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 25.29 25.17 0.01
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REAL TIME * 28.71 SEC
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DISK USED * 3.19 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 14 ( 5 0 3 0 4 0 2 0 )
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Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=8
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Number of states: 2
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Number of CSFs: 610 (1792 determinants, 14400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 6482
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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 8 45 0 -294.65384999 -294.65384999 -0.00000000 0.00002638 0.00000001 0.00000003 0.18E-08 2.00
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.17E-07)
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Final energy: -294.65384999
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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 3 1 s 0.99928
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2.1 2.00000 0.00000 1 1 s 1.00031
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3.1 2.00000 0.00000 1 2 s 0.39429 3 2 s 0.78615
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4.1 2.00000 0.00000 1 2 s 0.65951 3 2 s -0.29714 3 1 py -0.34984 3 1 pz 0.51454
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7 1 s 0.34751
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5.1 2.00000 0.00000 1 1 pz 0.62284 3 1 py 0.46048 7 1 s 0.65248 7 3 s -0.34967
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6.1 1.00000 0.00000 3 2 s 0.33156 3 1 py 0.38676 3 1 pz 0.76655 7 1 s -0.37782
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1.2 1.00000 0.00000 1 1 px 0.42745 3 1 px 0.70191
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2.2 1.00000 0.00000 1 1 px 0.86751 3 1 px -0.60794
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1.3 2.00000 0.00000 3 1 s 0.99931
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2.3 2.00000 0.00000 3 2 s 0.88979 3 1 pz -0.25085
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3.3 2.00000 0.00000 1 1 py 0.57092 3 1 py -0.49711 3 1 pz 0.65142
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4.3 1.00000 0.00000 3 1 py 0.70851 3 1 pz 0.57469
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1.4 1.00000 0.00000 3 1 px 0.87920
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1.5 2.00000 0.00000 3 1 s 0.99922
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2.5 2.00000 0.00000 1 1 s 1.00072
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3.5 2.00000 0.00000 1 2 s 0.72138 3 2 s 0.57119 3 1 py -0.28998
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4.5 2.00000 0.00000 1 1 pz 0.67491 3 2 s -0.32237 7 1 s 0.78248 7 3 s -0.44774
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5.5 1.00000 0.00000 1 2 s -0.37393 3 2 s 0.64938 3 4 s 0.32597 3 5 s 0.59040
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3 1 pz 0.26529 3 1 py 0.66847
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1.6 1.00000 0.00000 1 1 px 0.68587 3 1 px 0.57783
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2.6 1.00000 0.00000 1 1 px -0.76890 3 1 px 1.05167
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1.7 2.00000 0.00000 3 1 s 0.99842
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2.7 2.00000 0.00000 1 1 py 0.52382 3 2 s 0.79047 3 1 pz 0.29458 3 3 pz -0.28022
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3.7 1.00000 0.00000 1 1 py -0.45271 3 2 s 0.41561 3 5 s 0.30738 3 1 py 0.87512
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1.8 1.00000 0.00000 3 1 px 1.06019
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 2 20 2 0 0.92114513
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2 20 2 0 2 20 2 2 -0.17446161
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2 22 2 2 2 00 2 0 -0.13904036
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2 2a 2 b 2 a0 2 b 0.11236853
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2 2b 2 a 2 b0 2 a 0.11236853
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2 2a 2 b 2 b0 2 a -0.08214603
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2 2b 2 a 2 a0 2 b -0.08214603
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2 a0 2 b 2 2a 2 b 0.07568354
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2 b0 2 a 2 2b 2 a 0.07568354
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2 ba 2 2 2 ab 2 0 -0.06578829
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2 ab 2 2 2 ba 2 0 -0.06578829
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2 a0 2 b 2 2b 2 a -0.05486536
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2 b0 2 a 2 2a 2 b -0.05486536
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2 20 2 2 2 00 2 2 -0.05336346
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Energy: -294.78886500
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CI Coefficients of symmetry 8
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=============================
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2 2b 2 2 2 20 a 0 0.61009428 -0.09939814
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2 2a 2 2 2 20 b 0 -0.61009428 0.09939814
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a 20 2 2 2 20 2 b 0.09172959 0.58763940
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b 20 2 2 2 20 2 a -0.09172959 -0.58763940
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2 20 2 b a 20 2 2 0.05104818 0.18366242
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2 20 2 a b 20 2 2 -0.05104818 -0.18366242
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2 2b 2 2 a b0 2 a -0.14356955 -0.01384730
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2 2a 2 2 b a0 2 b -0.14356955 -0.01384730
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2 2a a b 2 20 2 b 0.01355671 0.11878330
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2 2b b a 2 20 2 a 0.01355671 0.11878330
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2 20 2 b 2 2a a b 0.02102629 -0.10127027
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2 20 2 a 2 2b b a 0.02102629 -0.10127027
|
|
2 2b a a 2 20 2 b 0.04719199 -0.09026892
|
|
2 2a b b 2 20 2 a 0.04719199 -0.09026892
|
|
2 20 a 2 2 2b 2 0 0.05448696 0.08924510
|
|
2 20 b 2 2 2a 2 0 -0.05448696 -0.08924510
|
|
2 2b 2 2 a a0 2 b 0.08395145 0.00982949
|
|
2 2a 2 2 b b0 2 a 0.08395145 0.00982949
|
|
2 b0 2 2 2 20 a 2 -0.08206624 0.06049548
|
|
2 a0 2 2 2 20 b 2 0.08206624 -0.06049548
|
|
2 2a 2 0 2 20 b 2 0.08034217 0.00704087
|
|
2 2b 2 0 2 20 a 2 -0.08034217 -0.00704087
|
|
2 2a 2 2 2 bb a 0 0.07988451 -0.00785514
|
|
2 2b 2 2 2 aa b 0 0.07988451 -0.00785514
|
|
a 22 2 2 2 00 2 b -0.01181269 -0.07625676
|
|
b 22 2 2 2 00 2 a 0.01181269 0.07625676
|
|
2 20 2 b 2 2b a a -0.06321109 0.07083839
|
|
2 20 2 a 2 2a b b -0.06321109 0.07083839
|
|
a 20 2 2 2 bb 2 a 0.01948957 -0.06586622
|
|
b 20 2 2 2 aa 2 b 0.01948957 -0.06586622
|
|
2 2b 2 2 2 ba a 0 -0.06357194 -0.00660968
|
|
2 2a 2 2 2 ab b 0 -0.06357194 -0.00660968
|
|
2 2b a b 2 20 2 a -0.06074870 -0.02851438
|
|
2 2a b a 2 20 2 b -0.06074870 -0.02851438
|
|
a ba 2 2 2 20 2 b -0.00479651 -0.06017124
|
|
b ab 2 2 2 20 2 a -0.00479651 -0.06017124
|
|
2 2b 2 2 b a0 2 a 0.05961810 0.00401781
|
|
2 2a 2 2 a b0 2 b 0.05961810 0.00401781
|
|
a bb 2 2 2 20 2 a -0.01952034 0.05932738
|
|
b aa 2 2 2 20 2 b -0.01952034 0.05932738
|
|
2 b2 2 2 2 20 a 0 0.05750908 -0.02032766
|
|
2 a2 2 2 2 20 b 0 -0.05750908 0.02032766
|
|
2 22 2 a b 20 2 0 -0.05516118 0.02649287
|
|
2 22 2 b a 20 2 0 0.05516118 -0.02649287
|
|
2 2b 2 2 2 00 a 2 -0.05353994 0.02568404
|
|
2 2a 2 2 2 00 b 2 0.05353994 -0.02568404
|
|
|
|
Energy: -294.61777643 -294.55490854
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.788865003910
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.37015365
|
|
One electron energy -820.83538420
|
|
Two electron energy 313.18884449
|
|
Virial ratio 2.00142240
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.8
|
|
=====================
|
|
!MCSCF STATE 1.8 Energy -294.617776429684
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.19986883
|
|
One electron energy -820.78995034
|
|
Two electron energy 313.31449921
|
|
Virial ratio 2.00142049
|
|
|
|
!MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.8
|
|
=====================
|
|
!MCSCF STATE 2.8 Energy -294.554908537008
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.68880568
|
|
One electron energy -821.19719714
|
|
Two electron energy 313.78461389
|
|
Virial ratio 1.99954563
|
|
|
|
!MCSCF STATE 2.8 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 -15.65185 3 1 s 0.99928
|
|
2.1 2.00000 -11.31590 1 1 s 1.00031
|
|
3.1 2.00000 -1.43045 1 2 s 0.39429 3 2 s 0.78615
|
|
4.1 2.00000 -0.95133 1 2 s 0.65951 3 2 s -0.29714 3 1 py -0.34984 3 1 pz 0.51454
|
|
7 1 s 0.34751
|
|
5.1 2.00000 -0.71819 1 1 pz 0.62284 3 1 py 0.46048 7 1 s 0.65248 7 3 s -0.34967
|
|
6.1 1.73505 -0.50112 3 2 s 0.33156 3 1 py 0.38676 3 1 pz 0.76655 7 1 s -0.37782
|
|
1.2 1.93953 -0.63615 1 1 px 0.42745 3 1 px 0.70191
|
|
2.2 0.41585 0.04276 1 1 px 0.86751 3 1 px -0.60794
|
|
1.3 2.00000 -15.65187 3 1 s 0.99931
|
|
2.3 2.00000 -1.32843 3 2 s 0.88979 3 1 pz -0.25085
|
|
3.3 2.00000 -0.77840 1 1 py 0.57092 3 1 py -0.49711 3 1 pz 0.65142
|
|
4.3 1.96072 -0.53832 3 1 py 0.70851 3 1 pz 0.57469
|
|
1.4 1.85623 -0.49127 3 1 px 0.87920
|
|
1.5 2.00000 -15.65105 3 1 s 0.99922
|
|
2.5 2.00000 -11.31592 1 1 s 1.00072
|
|
3.5 2.00000 -1.17506 1 2 s 0.72138 3 2 s 0.57119 3 1 py -0.28998
|
|
4.5 2.00000 -0.68311 1 1 pz 0.67491 3 2 s -0.32237 7 1 s 0.78248 7 3 s -0.44774
|
|
5.5 1.93918 -0.51024 1 2 s -0.37393 3 2 s 0.64938 3 4 s 0.32597 3 5 s 0.59040
|
|
3 1 pz 0.26529 3 1 py 0.66847
|
|
1.6 1.88434 -0.42646 1 1 px 0.68587 3 1 px 0.57783
|
|
2.6 0.09263 0.29610 1 1 px -0.76890 3 1 px 1.05167
|
|
1.7 2.00000 -15.65105 3 1 s 0.99842
|
|
2.7 2.00000 -1.01374 1 1 py 0.52382 3 2 s 0.79047 3 1 pz 0.29458 3 3 pz -0.28022
|
|
3.7 1.68958 -0.36604 1 1 py -0.45271 3 2 s 0.41561 3 5 s 0.30738 3 1 py 0.87512
|
|
1.8 0.48690 -0.03240 3 1 px 1.06019
|
|
|
|
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
|
|
=============================
|
|
|
|
2 20 2 2 2 20 2 0 0.92114513
|
|
2 20 2 0 2 20 2 2 -0.17446161
|
|
2 22 2 2 2 00 2 0 -0.13904036
|
|
2 2a 2 b 2 a0 2 b 0.11236853
|
|
2 2b 2 a 2 b0 2 a 0.11236853
|
|
2 2a 2 b 2 b0 2 a -0.08214603
|
|
2 2b 2 a 2 a0 2 b -0.08214603
|
|
2 a0 2 b 2 2a 2 b 0.07568354
|
|
2 b0 2 a 2 2b 2 a 0.07568354
|
|
2 ba 2 2 2 ab 2 0 -0.06578829
|
|
2 ab 2 2 2 ba 2 0 -0.06578829
|
|
2 a0 2 b 2 2b 2 a -0.05486536
|
|
2 b0 2 a 2 2a 2 b -0.05486536
|
|
2 20 2 2 2 00 2 2 -0.05336346
|
|
|
|
Energy: -294.78886500
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
2 2b 2 2 2 20 a 0 0.61009428 -0.09939814
|
|
2 2a 2 2 2 20 b 0 -0.61009428 0.09939814
|
|
a 20 2 2 2 20 2 b 0.09172959 0.58763940
|
|
b 20 2 2 2 20 2 a -0.09172959 -0.58763940
|
|
2 20 2 b a 20 2 2 0.05104818 0.18366242
|
|
2 20 2 a b 20 2 2 -0.05104818 -0.18366242
|
|
2 2b 2 2 a b0 2 a -0.14356955 -0.01384730
|
|
2 2a 2 2 b a0 2 b -0.14356955 -0.01384730
|
|
2 2a a b 2 20 2 b 0.01355671 0.11878330
|
|
2 2b b a 2 20 2 a 0.01355671 0.11878330
|
|
2 20 2 b 2 2a a b 0.02102629 -0.10127027
|
|
2 20 2 a 2 2b b a 0.02102629 -0.10127027
|
|
2 2b a a 2 20 2 b 0.04719199 -0.09026892
|
|
2 2a b b 2 20 2 a 0.04719199 -0.09026892
|
|
2 20 a 2 2 2b 2 0 0.05448696 0.08924510
|
|
2 20 b 2 2 2a 2 0 -0.05448696 -0.08924510
|
|
2 2b 2 2 a a0 2 b 0.08395145 0.00982949
|
|
2 2a 2 2 b b0 2 a 0.08395145 0.00982949
|
|
2 b0 2 2 2 20 a 2 -0.08206624 0.06049548
|
|
2 a0 2 2 2 20 b 2 0.08206624 -0.06049548
|
|
2 2a 2 0 2 20 b 2 0.08034217 0.00704087
|
|
2 2b 2 0 2 20 a 2 -0.08034217 -0.00704087
|
|
2 2a 2 2 2 bb a 0 0.07988451 -0.00785514
|
|
2 2b 2 2 2 aa b 0 0.07988451 -0.00785514
|
|
a 22 2 2 2 00 2 b -0.01181269 -0.07625676
|
|
b 22 2 2 2 00 2 a 0.01181269 0.07625676
|
|
2 20 2 b 2 2b a a -0.06321109 0.07083839
|
|
2 20 2 a 2 2a b b -0.06321109 0.07083839
|
|
a 20 2 2 2 bb 2 a 0.01948957 -0.06586622
|
|
b 20 2 2 2 aa 2 b 0.01948957 -0.06586622
|
|
2 2b 2 2 2 ba a 0 -0.06357194 -0.00660968
|
|
2 2a 2 2 2 ab b 0 -0.06357194 -0.00660968
|
|
2 2b a b 2 20 2 a -0.06074870 -0.02851438
|
|
2 2a b a 2 20 2 b -0.06074870 -0.02851438
|
|
a ba 2 2 2 20 2 b -0.00479651 -0.06017124
|
|
b ab 2 2 2 20 2 a -0.00479651 -0.06017124
|
|
2 2b 2 2 b a0 2 a 0.05961810 0.00401781
|
|
2 2a 2 2 a b0 2 b 0.05961810 0.00401781
|
|
a bb 2 2 2 20 2 a -0.01952034 0.05932738
|
|
b aa 2 2 2 20 2 b -0.01952034 0.05932738
|
|
2 b2 2 2 2 20 a 0 0.05750908 -0.02032766
|
|
2 a2 2 2 2 20 b 0 -0.05750908 0.02032766
|
|
2 22 2 a b 20 2 0 -0.05516118 0.02649287
|
|
2 22 2 b a 20 2 0 0.05516118 -0.02649287
|
|
2 2b 2 2 2 00 a 2 -0.05353994 0.02568404
|
|
2 2a 2 2 2 00 b 2 0.05353994 -0.02568404
|
|
|
|
Energy: -294.61777643 -294.55490854
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 28.64 3.35 25.17 0.01
|
|
REAL TIME * 32.44 SEC
|
|
DISK USED * 3.19 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.17 sec, npass= 1 Memory used: 2.46 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78886500
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.66D-01 FXMAX= 0.77D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34592297
|
|
Zeroth-order valence energy: -23.33238621
|
|
Zeroth-order total energy: -158.82063447
|
|
First-order energy: -135.96823053
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.63 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07512648 -0.02253794 -294.81140295 -0.02253794 -0.93102546 0.75D-01 0.17D+00 4.95
|
|
2 1 1 1.24376082 -1.00630198 -295.79516698 -0.98376403 0.00106841 0.90D-04 0.11D-03 13.69
|
|
3 1 1 1.24371445 -1.00682835 -295.79569335 -0.00052637 -0.00043396 0.80D-06 0.13D-06 22.53
|
|
4 1 1 1.24376012 -1.00684400 -295.79570901 -0.00001566 0.00000356 0.30D-08 0.19D-08 31.48
|
|
5 1 1 1.24375925 -1.00684374 -295.79570874 0.00000027 -0.00000164 0.31D-10 0.58D-11 40.38
|
|
6 1 1 1.24375940 -1.00684378 -295.79570879 -0.00000004 0.00000002 0.22D-12 0.86D-13 49.33
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24375940 -0.93371596 -295.72258097
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00453649 0.00204180
|
|
Space S -0.18945155 0.07434545
|
|
Space P -0.73972793 0.16737215
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 16.1% 14.4%
|
|
P 0.2% 58.2% 0.5%
|
|
|
|
Initialization: 5.2%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 49.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00204180 gnorms= 0.07434545 gnormp= 0.16737215 gnorm= 1.24375940
|
|
ecorri= -0.00453649 ecorrs= -0.18945155 ecorrp= -0.73972793 ecorr= -1.00684378
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9211451
|
|
22222/222\222/022\ 0.1945144
|
|
222220222022220222 -0.1744615
|
|
222222222222200220 -0.1390408
|
|
2222/0222\2222/22\ 0.1305491
|
|
2222/\2222222/\220 0.0845176
|
|
2222//2222222\\220 0.0815083
|
|
222220222222200222 -0.0533628
|
|
22222/222/222\022\ -0.0523465
|
|
|
|
|
|
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 0.00204180 -0.00453649 0.99706021
|
|
Singles 0.07434545 -0.18945154 -0.40857845
|
|
Pairs 0.16737215 -0.73972792 -1.59532554
|
|
Total 1.24375940 -0.93371595 -1.00684378
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78886500
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.00198359
|
|
One electron energy -820.46077175
|
|
Two electron energy 311.80738826
|
|
Virial quotient -1.00269058
|
|
Correlation energy -1.00684378
|
|
!RSPT2 STATE 1.1 Energy -295.795708785750
|
|
|
|
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> -295.602995631658
|
|
|
|
Correlation energy -1.01258261
|
|
!RSPT3 STATE 1.1 Energy -295.801447615159
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 576.42 547.78 3.35 25.17 0.01
|
|
REAL TIME * 585.94 SEC
|
|
DISK USED * 3.19 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: 8 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.61777643
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11048
|
|
Number of singly external configurations: 13303514
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15135352
|
|
Total number of uncontracted configurations: 2002837111
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.70D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34592297
|
|
Zeroth-order valence energy: -22.53281291
|
|
Zeroth-order total energy: -158.02106118
|
|
First-order energy: -136.59671525
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.71 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.10834738 -0.03250422 -294.65028064 -0.03250422 -0.97815442 0.11D+00 0.17D+00 3.85
|
|
2 1 1 1.28409328 -1.06971415 -295.68749058 -1.03720993 0.00143253 0.29D-03 0.13D-03 12.79
|
|
3 1 1 1.28399326 -1.07051544 -295.68829187 -0.00080129 -0.00060563 0.34D-05 0.38D-06 21.75
|
|
4 1 1 1.28407993 -1.07054588 -295.68832231 -0.00003044 0.00000679 0.47D-07 0.71D-08 30.65
|
|
5 1 1 1.28408232 -1.07054664 -295.68832307 -0.00000076 -0.00000361 0.15D-08 0.84D-10 39.56
|
|
6 1 1 1.28408265 -1.07054674 -295.68832317 -0.00000010 0.00000009 0.39D-10 0.24D-11 48.46
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.28408265 -0.98532195 -295.60309838
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00961680 0.00684490
|
|
Space S -0.23623003 0.10717813
|
|
Space P -0.73947513 0.17005962
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 16.3% 14.6%
|
|
P 0.3% 59.8% 0.5%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 48.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00684490 gnorms= 0.10717813 gnormp= 0.17005962 gnorm= 1.28408265
|
|
ecorri= -0.00961680 ecorrs= -0.23623003 ecorrp= -0.73947513 ecorr= -1.07054674
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2222222202\0 0.8628028
|
|
22222/222222\/022\ 0.2275212
|
|
222/2022222222022\ -0.1297297
|
|
2222/02222222202\2 -0.1160584
|
|
22222/2220222202\2 -0.1136214
|
|
22222/2222222/\2\0 0.1101105
|
|
222220222/2222/2\\ 0.1094834
|
|
22222/22\/2222022\ 0.1079405
|
|
22222/222222/\022\ -0.1032618
|
|
22222/2222222\/2\0 0.0961966
|
|
2222//222\2222/2\\ 0.0911142
|
|
2222/22222222202\0 0.0813298
|
|
222222222/22\20220 0.0780095
|
|
22222022/22222\220 -0.0770571
|
|
22222/2222222002\2 -0.0757166
|
|
222220222/22\20222 0.0721944
|
|
22222022/2222\0222 0.0654505
|
|
22220/2222222202\2 -0.0632418
|
|
22222/2222222022\0 -0.0592691
|
|
2222/22222222\/2\0 0.0584213
|
|
222/2\222/2222\220 0.0563636
|
|
22222/222222\0/22\ -0.0543306
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00684490 -0.00961679 1.04964950
|
|
Singles 0.10717813 -0.23622999 -0.51332515
|
|
Pairs 0.17005962 -0.73947511 -1.60687109
|
|
Total 1.28408265 -0.98532189 -1.07054674
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.61777643
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.91883598
|
|
One electron energy -820.26841752
|
|
Two electron energy 311.72241964
|
|
Virial quotient -1.00260915
|
|
Correlation energy -1.07054674
|
|
!RSPT2 STATE 1.8 Energy -295.688323170843
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -295.427787320463
|
|
|
|
Correlation energy -1.04012090
|
|
!RSPT3 STATE 1.8 Energy -295.657897325271
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1107.39 530.97 547.78 3.35 25.17 0.01
|
|
REAL TIME * 1122.46 SEC
|
|
DISK USED * 3.19 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: 8 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -294.55490854
|
|
1 -294.61777643
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11048
|
|
Number of singly external configurations: 13303514
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15135352
|
|
Total number of uncontracted configurations: 2002837111
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34592297
|
|
Zeroth-order valence energy: -22.21913271
|
|
Zeroth-order total energy: -157.70738098
|
|
First-order energy: -136.84752756
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.84 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.10384942 -0.03115483 -294.58606336 -0.03115483 -0.97235981 0.10D+00 0.17D+00 6.74
|
|
2 1 2 1.28095503 -1.05968116 -295.61458969 -1.02852633 0.00177465 0.23D-03 0.13D-03 15.69
|
|
3 1 2 1.27981541 -1.06010531 -295.61501384 -0.00042415 -0.00052258 0.23D-05 0.30D-06 24.63
|
|
4 1 2 1.27990368 -1.06013526 -295.61504380 -0.00002995 0.00000892 0.17D-07 0.55D-08 33.57
|
|
5 1 2 1.27990253 -1.06013497 -295.61504351 0.00000029 -0.00000268 0.45D-09 0.38D-10 42.46
|
|
6 1 2 1.27990311 -1.06013512 -295.61504366 -0.00000016 0.00000006 0.57D-11 0.10D-11 51.37
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.27990311 -0.97616419 -295.53107273
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00890727 0.00737034
|
|
Space S -0.22338764 0.10233835
|
|
Space P -0.74386929 0.17019442
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.7%
|
|
S 15.5% 13.8%
|
|
P 0.3% 56.2% 0.5%
|
|
|
|
Initialization: 2.6%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 51.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00737034 gnorms= 0.10233835 gnormp= 0.17019442 gnorm= 1.27990311
|
|
ecorri= -0.00890727 ecorrs= -0.22338764 ecorrp= -0.74386929 ecorr= -1.06013512
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/2022222222022\ 0.8310477
|
|
222220222/22\20222 -0.2597383
|
|
22222/22/\2222022\ 0.2057406
|
|
22222/2222222202\0 0.1405707
|
|
222220222/2222\2/\ 0.1317049
|
|
22222022/22222\220 0.1262073
|
|
222220222/2222/2\\ 0.1226943
|
|
222/\/22222222022\ -0.1195020
|
|
222/2222222220022\ -0.1078420
|
|
222/202222222\/22\ 0.1027219
|
|
2222/02222222202\2 -0.0855506
|
|
22222022/2222\0222 -0.0665088
|
|
2222/0222222\2/22\ -0.0663801
|
|
222///2222222\\22\ 0.0633464
|
|
222/2/222\2222\220 0.0628098
|
|
22222/22\/2222022\ 0.0617501
|
|
22222222/2222\0220 -0.0605296
|
|
2222//222\22\20222 0.0542758
|
|
22222/22/\222/\22\ 0.0536171
|
|
222/2/222\222\0222 -0.0536131
|
|
222/\/2222222/\22\ -0.0531994
|
|
222/202222222/\22\ 0.0502486
|
|
|
|
|
|
RESULTS FOR STATE 2.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00737034 -0.00890726 1.04078813
|
|
Singles 0.10233835 -0.22338762 -0.48520746
|
|
Pairs 0.17019442 -0.74386928 -1.61571580
|
|
Total 1.27990311 -0.97616415 -1.06013512
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.55490854
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.21806372
|
|
One electron energy -820.54975045
|
|
Two electron energy 312.07703208
|
|
Virial quotient -1.00134470
|
|
Correlation energy -1.06013512
|
|
!RSPT2 STATE 2.8 Energy -295.615043661587
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.8|H|2.8> -295.362275041593
|
|
|
|
Correlation energy -1.03335085
|
|
!RSPT3 STATE 2.8 Energy -295.588259390058
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 1635.97 528.58 530.97 547.78 3.35 25.17 0.01
|
|
REAL TIME * 1656.65 SEC
|
|
DISK USED * 3.19 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78886500
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.66D-01 FXMAX= 0.77D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34592297
|
|
Zeroth-order valence energy: -15.98001950
|
|
Zeroth-order total energy: -151.46826776
|
|
First-order energy: -143.32059724
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.73 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07000512 -0.02100153 -294.80986654 -0.02100153 -0.92413965 0.70D-01 0.17D+00 3.79
|
|
2 1 1 1.23764000 -0.99763120 -295.78649621 -0.97662967 0.00099768 0.72D-04 0.10D-03 12.83
|
|
3 1 1 1.23760447 -0.99811665 -295.78698165 -0.00048545 -0.00039802 0.62D-06 0.10D-06 21.88
|
|
4 1 1 1.23764618 -0.99813082 -295.78699582 -0.00001417 0.00000284 0.18D-08 0.14D-08 30.89
|
|
5 1 1 1.23764538 -0.99813057 -295.78699557 0.00000025 -0.00000140 0.18D-10 0.39D-11 39.92
|
|
6 1 1 1.23764550 -0.99813060 -295.78699561 -0.00000003 0.00000001 0.92D-13 0.53D-13 48.93
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23764550 -0.92683695 -295.71570196
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00439640 0.00190135
|
|
Space S -0.18425375 0.06933711
|
|
Space P -0.73818680 0.16640704
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 16.7% 14.8%
|
|
P 0.3% 59.3% 0.5%
|
|
|
|
Initialization: 2.5%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00190135 gnorms= 0.06933711 gnormp= 0.16640704 gnorm= 1.23764550
|
|
ecorri= -0.00439640 ecorrs= -0.18425375 ecorrp= -0.73818680 ecorr= -0.99813060
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9211451
|
|
22222/222\222/022\ 0.1945144
|
|
222220222022220222 -0.1744615
|
|
222222222222200220 -0.1390408
|
|
2222/0222\2222/22\ 0.1305491
|
|
2222/\2222222/\220 0.0845176
|
|
2222//2222222\\220 0.0815083
|
|
222220222222200222 -0.0533628
|
|
22222/222/222\022\ -0.0523465
|
|
|
|
|
|
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 0.00190135 -0.00439640 0.98866143
|
|
Singles 0.06933711 -0.18425375 -0.39685363
|
|
Pairs 0.16640704 -0.73818679 -1.58993840
|
|
Total 1.23764550 -0.92683694 -0.99813060
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78886500
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.99805920
|
|
One electron energy -820.45528118
|
|
Two electron energy 311.81061087
|
|
Virial quotient -1.00267438
|
|
Correlation energy -0.99813060
|
|
!RSPT2 STATE 1.1 Energy -295.786995607281
|
|
|
|
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> -295.607332099539
|
|
|
|
Correlation energy -1.01297211
|
|
!RSPT3 STATE 1.1 Energy -295.801837115079
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2189.33 553.35 528.58 530.97 547.78 3.35 25.17 0.01
|
|
REAL TIME * 2215.61 SEC
|
|
DISK USED * 3.19 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: 8 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.61777643
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11048
|
|
Number of singly external configurations: 13303514
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15135352
|
|
Total number of uncontracted configurations: 2002837111
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.70D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34592297
|
|
Zeroth-order valence energy: -15.47054940
|
|
Zeroth-order total energy: -150.95879766
|
|
First-order energy: -143.65897877
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.67 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08920710 -0.02676213 -294.64453856 -0.02676213 -0.95649430 0.89D-01 0.17D+00 3.82
|
|
2 1 1 1.25998623 -1.03995069 -295.65772712 -1.01318856 0.00121715 0.16D-03 0.10D-03 12.81
|
|
3 1 1 1.25966800 -1.04049782 -295.65827425 -0.00054713 -0.00046866 0.11D-05 0.19D-06 21.75
|
|
4 1 1 1.25974355 -1.04052298 -295.65829941 -0.00002516 0.00000334 0.54D-08 0.23D-08 30.70
|
|
5 1 1 1.25974304 -1.04052284 -295.65829927 0.00000014 -0.00000202 0.57D-10 0.11D-10 39.69
|
|
6 1 1 1.25974335 -1.04052293 -295.65829936 -0.00000009 0.00000002 0.46D-12 0.17D-12 48.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25974335 -0.96259993 -295.58037636
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00824066 0.00472305
|
|
Space S -0.22038939 0.08842359
|
|
Space P -0.73396987 0.16659670
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 16.3% 14.6%
|
|
P 0.3% 59.9% 0.5%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 48.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00472305 gnorms= 0.08842359 gnormp= 0.16659670 gnorm= 1.25974335
|
|
ecorri= -0.00824066 ecorrs= -0.22038939 ecorrp= -0.73396987 ecorr= -1.04052293
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2222222202\0 0.8628028
|
|
22222/222222\/022\ 0.2275212
|
|
222/2022222222022\ -0.1297297
|
|
2222/02222222202\2 -0.1160584
|
|
22222/2220222202\2 -0.1136214
|
|
22222/2222222/\2\0 0.1101105
|
|
222220222/2222/2\\ 0.1094834
|
|
22222/22\/2222022\ 0.1079405
|
|
22222/222222/\022\ -0.1032618
|
|
22222/2222222\/2\0 0.0961966
|
|
2222//222\2222/2\\ 0.0911142
|
|
2222/22222222202\0 0.0813298
|
|
222222222/22\20220 0.0780095
|
|
22222022/22222\220 -0.0770571
|
|
22222/2222222002\2 -0.0757166
|
|
222220222/22\20222 0.0721944
|
|
22222022/2222\0222 0.0654505
|
|
22220/2222222202\2 -0.0632418
|
|
22222/2222222022\0 -0.0592691
|
|
2222/22222222\/2\0 0.0584213
|
|
222/2\222/2222\220 0.0563636
|
|
22222/222222\0/22\ -0.0543306
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00472305 -0.00824066 1.02270741
|
|
Singles 0.08842359 -0.22038938 -0.47646006
|
|
Pairs 0.16659670 -0.73396986 -1.58677028
|
|
Total 1.25974335 -0.96259991 -1.04052293
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.61777643
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.91004511
|
|
One electron energy -820.32430522
|
|
Two electron energy 311.80833115
|
|
Virial quotient -1.00253723
|
|
Correlation energy -1.04052293
|
|
!RSPT2 STATE 1.8 Energy -295.658299361926
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -295.444276467736
|
|
|
|
Correlation energy -1.04117792
|
|
!RSPT3 STATE 1.8 Energy -295.658954344807
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2715.25 525.92 553.35 528.58 530.97 547.78 3.35 25.17 0.01
|
|
REAL TIME * 2747.07 SEC
|
|
DISK USED * 3.19 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: 8 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -294.55490854
|
|
1 -294.61777643
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11048
|
|
Number of singly external configurations: 13303514
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15135352
|
|
Total number of uncontracted configurations: 2002837111
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34592297
|
|
Zeroth-order valence energy: -15.17069376
|
|
Zeroth-order total energy: -150.65894203
|
|
First-order energy: -143.89596651
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.77 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08476784 -0.02543035 -294.58033889 -0.02543035 -0.95049881 0.85D-01 0.17D+00 6.33
|
|
2 1 2 1.25632809 -1.02950209 -295.58441063 -1.00407174 0.00154794 0.13D-03 0.10D-03 15.32
|
|
3 1 2 1.25502423 -1.02970191 -295.58461045 -0.00019982 -0.00040976 0.86D-06 0.18D-06 24.30
|
|
4 1 2 1.25509817 -1.02972619 -295.58463472 -0.00002428 0.00000614 0.37D-08 0.21D-08 33.29
|
|
5 1 2 1.25509641 -1.02972567 -295.58463421 0.00000051 -0.00000159 0.37D-10 0.99D-11 42.25
|
|
6 1 2 1.25509673 -1.02972576 -295.58463430 -0.00000009 0.00000003 0.28D-12 0.12D-12 51.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.25509673 -0.95319675 -295.50810528
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00737548 0.00451237
|
|
Space S -0.20745852 0.08362730
|
|
Space P -0.73836274 0.16695705
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.1%
|
|
S 15.6% 13.9%
|
|
P 0.3% 56.8% 0.4%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 51.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00451237 gnorms= 0.08362730 gnormp= 0.16695705 gnorm= 1.25509673
|
|
ecorri= -0.00737548 ecorrs= -0.20745852 ecorrp= -0.73836274 ecorr= -1.02972576
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/2022222222022\ 0.8310477
|
|
222220222/22\20222 -0.2597383
|
|
22222/22/\2222022\ 0.2057406
|
|
22222/2222222202\0 0.1405707
|
|
222220222/2222\2/\ 0.1317049
|
|
22222022/22222\220 0.1262073
|
|
222220222/2222/2\\ 0.1226943
|
|
222/\/22222222022\ -0.1195020
|
|
222/2222222220022\ -0.1078420
|
|
222/202222222\/22\ 0.1027219
|
|
2222/02222222202\2 -0.0855506
|
|
22222022/2222\0222 -0.0665088
|
|
2222/0222222\2/22\ -0.0663801
|
|
222///2222222\\22\ 0.0633464
|
|
222/2/222\2222\220 0.0628098
|
|
22222/22\/2222022\ 0.0617501
|
|
22222222/2222\0220 -0.0605296
|
|
2222//222\22\20222 0.0542758
|
|
22222/22/\222/\22\ 0.0536171
|
|
222/2/222\222\0222 -0.0536131
|
|
222/\/2222222/\22\ -0.0531994
|
|
222/202222222/\22\ 0.0502486
|
|
|
|
|
|
RESULTS FOR STATE 2.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00451237 -0.00737548 1.01379048
|
|
Singles 0.08362730 -0.20745851 -0.44822935
|
|
Pairs 0.16695705 -0.73836274 -1.59528690
|
|
Total 1.25509673 -0.95319673 -1.02972576
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.55490854
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.23881091
|
|
One electron energy -820.62014080
|
|
Two electron energy 312.17783180
|
|
Virial quotient -1.00117133
|
|
Correlation energy -1.02972576
|
|
!RSPT2 STATE 2.8 Energy -295.584634301547
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.8|H|2.8> -295.378488789202
|
|
|
|
Correlation energy -1.03367287
|
|
!RSPT3 STATE 2.8 Energy -295.588581403205
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 3242.73 527.48 525.92 553.35 528.58 530.97 547.78 3.35 25.17 0.01
|
|
REAL TIME * 3280.07 SEC
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|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
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|
|
|
RS3/aug-cc-pVTZ energy= -295.588581403205
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-295.58858140 -295.65895434 -295.80183712 -295.58825939 -295.65789733 -295.80144762 -294.55490854
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|
**********************************************************************************************************************************
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|
Molpro calculation terminated
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