1273 lines
53 KiB
Plaintext
1273 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1198684/molpro.y7wsnzX05R/
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Global scratch directory : /state/partition1/1198684/molpro.y7wsnzX05R/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198684/molpro.y7wsnzX05R/
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id : irsamc
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Nodes nprocs
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compute-15-0.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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***,methylenecyclopropene, CASPT3(4,4)/aug-cc-pVTZ S0 and triplet 1B2 calculation
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memory,2000,m
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file,2,mcyclo_sa2cas4_avtz_3b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 0.53512883
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C 0.00000000 0.00000000 3.04739824
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C 0.00000000 1.25042956 -1.88571561
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C 0.00000000 -1.25042956 -1.88571561
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H 0.00000000 2.96887531 -2.96270271
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H 0.00000000 -2.96887531 -2.96270271
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H 0.00000000 1.75335023 4.08608382
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H 0.00000000 -1.75335023 4.08608382}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,3,4,1
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closed,8,0,4,0
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wf,28,1,0
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wf,28,3,2
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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,28,1,0}
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{RS3,shift=0.3
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wf,28,3,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,3,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.11 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 * methylenecyclopropene, CASPT3(4,4)/aug-cc-pVTZ S0 and triplet 1B2 calc
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64 bit serial version DATE: 08-Feb-22 TIME: 23:17:35
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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 mcyclo_sa2cas4_avtz_3b2.wfu assigned. Implementation=df Size= 24.80 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 = 28.00000000
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_PROGRAM = NEVPT2
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.96011231
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_HOMO = 2.20000000
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_EHOMO = -0.29702348
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_LUMO = 9.10000000
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_ELUMO = 0.02648191
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_ENERGC = -154.22856375
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_ENERGY = -154.22989828
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 96.06069849
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 10-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/METHYLENECYCLOPROPENE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:16:39
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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) = -1.32091005 -1.32091005
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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) = 1.11333732 1.11333732
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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 24.80 500 610 700 1000 520 2100 2140 2142 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.47 SEC
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DISK USED * 36.28 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 C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 0.535128830
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2 C 6.00 0.000000000 0.000000000 3.047398240
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3 C 6.00 0.000000000 1.250429560 -1.885715610
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4 C 6.00 0.000000000 -1.250429560 -1.885715610
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5 H 1.00 0.000000000 2.968875310 -2.962702710
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6 H 1.00 0.000000000 -2.968875310 -2.962702710
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7 H 1.00 0.000000000 1.753350230 4.086083820
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8 H 1.00 0.000000000 -1.753350230 4.086083820
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Bond lengths in Bohr (Angstrom)
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1-2 2.512269410 1-3 2.724713175 1-4 2.724713175 2-7 2.037916770 2-8 2.037916770
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( 1.329435719) ( 1.441856119) ( 1.441856119) ( 1.078419113) ( 1.078419113)
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3-4 2.500859120 3-5 2.028042655 4-6 2.028042655
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( 1.323397654) ( 1.073193956) ( 1.073193956)
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Bond angles
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1-2-7 120.64252230 1-2-8 120.64252230 1-3-4 62.68246183 1-3-5 149.39379965
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1-4-3 62.68246183 1-4-6 149.39379965 2-1-3 152.68246183 2-1-4 152.68246183
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3-1-4 54.63507634 3-4-6 147.92373852 4-3-5 147.92373852 7-2-8 118.71495540
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NUCLEAR CHARGE: 28
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NUMBER OF PRIMITIVE AOS: 376
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NUMBER OF SYMMETRY AOS: 332
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NUMBER OF CONTRACTIONS: 276 ( 100A1 + 52B1 + 84B2 + 40A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 20 ( 9A1 + 3B1 + 7B2 + 1A2 )
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NUCLEAR REPULSION ENERGY 96.06069849
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Eigenvalues of metric
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1 0.926E-05 0.137E-04 0.258E-04 0.298E-04 0.840E-04 0.993E-04 0.471E-03 0.557E-03
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2 0.816E-03 0.880E-03 0.341E-02 0.416E-02 0.628E-02 0.718E-02 0.130E-01 0.137E-01
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3 0.828E-05 0.117E-04 0.152E-04 0.574E-04 0.897E-04 0.122E-03 0.217E-03 0.304E-03
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4 0.574E-03 0.212E-02 0.417E-02 0.442E-02 0.669E-02 0.819E-02 0.121E-01 0.136E-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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1073.480 MB (compressed) written to integral file ( 58.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 187146411. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999059 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 228520272. AND WROTE 181974930. INTEGRALS IN 526 RECORDS. CPU TIME: 2.77 SEC, REAL TIME: 3.56 SEC
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SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.84 SEC, REAL TIME: 2.34 SEC
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FILE SIZES: FILE 1: 1105.3 MBYTE, FILE 4: 2206.2 MBYTE, TOTAL: 3311.5 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 19 904.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 12.86 12.73 0.02
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REAL TIME * 15.30 SEC
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DISK USED * 3.11 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: 12 ( 8 0 4 0 )
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Number of active orbitals: 4 ( 0 3 0 1 )
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Number of external orbitals: 260 ( 92 49 80 39 )
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State symmetry 1
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 12 (18 determinants, 36 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 9 (10 determinants, 16 intermediate states)
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Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
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Wavefunction dump at record 2140.2
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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: 1242 ( 0 closed/active, 1056 closed/virtual, 0 active/active, 186 active/virtual )
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Total number of variables: 1270
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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 4 4 0 -153.70186408 -153.70186408 0.00000000 0.00000000 0.00000000 0.00000000 0.25E-08 1.33
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.18E-09)
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Final energy: -153.70186408
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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 0.99876
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2.1 2.00000 0.00000 3 1 s 0.99862
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3.1 2.00000 0.00000 2 1 s 1.00010
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4.1 2.00000 0.00000 1 2 s 0.51275 1 4 s -0.37059 3 2 s 0.71896 3 1 py -0.30597
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5.1 2.00000 0.00000 1 2 s 0.35725 1 1 pz 0.36928 2 2 s 0.71568 3 2 s -0.31166
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7 1 s 0.37645
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6.1 2.00000 0.00000 1 2 s 0.39492 3 2 s -0.36226 3 1 pz 0.47678 5 1 s -0.57279
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5 3 s 0.32635 7 1 s -0.32319
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7.1 2.00000 0.00000 1 2 s -0.29825 1 1 pz -0.35689 2 1 pz 0.52905 3 1 py -0.46521
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5 1 s -0.40863 5 3 s 0.27632 7 1 s 0.52428 7 3 s -0.28842
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8.1 2.00000 0.00000 1 4 s 0.26780 1 1 pz -0.40968 2 1 pz 0.33294 3 1 pz 0.49528
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3 1 py 0.66804 5 1 s 0.30101
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1.2 1.00000 0.00000 1 1 px 0.50930 2 1 px 0.29967 3 1 px 0.57956
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2.2 1.00000 0.00000 1 1 px 0.26549 2 1 px 0.62794 3 1 px -0.56671
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3.2 1.00000 0.00000 1 1 px -0.87463 2 1 px 0.77576 3 1 px 0.41134
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1.3 2.00000 0.00000 3 1 s 1.00076
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2.3 2.00000 0.00000 3 2 s 0.70182 3 4 s 0.32262 3 1 py 0.35692 5 1 s 0.65614
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5 3 s -0.26343
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3.3 2.00000 0.00000 1 1 py 0.26693 2 1 py 0.61770 7 1 s 0.75880 7 3 s -0.47438
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4.3 2.00000 0.00000 1 1 py 0.57980 2 1 py -0.25097 3 1 pz 0.57868 5 1 s -0.41743
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5 3 s 0.26651 7 1 s -0.43116
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1.4 1.00000 0.00000 3 1 px 0.97110 3 3 px 0.25594
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CI Coefficients of symmetry 1
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=============================
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220 0 0.95777098
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202 0 -0.12309305
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200 2 -0.10766124
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ab0 2 -0.09821085
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ba0 2 0.09821085
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2ab 0 -0.08406528
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2ba 0 0.08406528
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020 2 -0.07500409
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ab2 0 0.07273813
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ba2 0 -0.07273813
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022 0 -0.06563407
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Energy: -153.76512947
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CI Coefficients of symmetry 3
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=============================
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2a0 a 0.93920662
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a20 a -0.21622763
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20a a 0.12706930
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aab a 0.11634919
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aba a -0.11381365
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0a2 a -0.10447462
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a02 a 0.07555577
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aaa b -0.07368206
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baa a 0.07114652
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Energy: -153.63859868
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -153.765129473766
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Nuclear energy 96.06069849
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Kinetic energy 153.63198193
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One electron energy -396.33585086
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Two electron energy 146.51002290
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Virial ratio 2.00086667
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.75188076
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Dipole moment /Debye 0.00000000 0.00000000 -1.91096509
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Results for state 1.3
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=====================
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!MCSCF STATE 1.3 Energy -153.638598683387
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Nuclear energy 96.06069849
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Kinetic energy 153.80557725
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One electron energy -395.89628308
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Two electron energy 146.19698591
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Virial ratio 1.99891435
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!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.35909063
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Dipole moment /Debye 0.00000000 0.00000000 0.91265757
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State-averaged charge density matrix saved on record 2140.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMZ|1.1> -0.751880755845 au = -1.910965091440 Debye
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!MCSCF expec <1.3|DMZ|1.3> 0.359090631176 au = 0.912657566385 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -11.25434 1 1 s 0.99876
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2.1 2.00000 -11.24263 3 1 s 0.99862
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3.1 2.00000 -11.22118 2 1 s 1.00010
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4.1 2.00000 -1.18437 1 2 s 0.51275 1 4 s -0.37059 3 2 s 0.71896 3 1 py -0.30597
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5.1 2.00000 -0.98419 1 2 s 0.35725 1 1 pz 0.36928 2 2 s 0.71568 3 2 s -0.31166
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7 1 s 0.37645
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6.1 2.00000 -0.74245 1 2 s 0.39492 3 2 s -0.36226 3 1 pz 0.47678 5 1 s -0.57279
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5 3 s 0.32635 7 1 s -0.32319
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7.1 2.00000 -0.66560 1 2 s -0.29825 1 1 pz -0.35689 2 1 pz 0.52905 3 1 py -0.46521
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5 1 s -0.40863 5 3 s 0.27632 7 1 s 0.52428 7 3 s -0.28842
|
|
8.1 2.00000 -0.51329 1 4 s 0.26780 1 1 pz -0.40968 2 1 pz 0.33294 3 1 pz 0.49528
|
|
3 1 py 0.66804 5 1 s 0.30101
|
|
1.2 1.91635 -0.47795 1 1 px 0.50930 2 1 px 0.29967 3 1 px 0.57956
|
|
2.2 1.46309 -0.23428 1 1 px 0.26549 2 1 px 0.62794 3 1 px -0.56671
|
|
3.2 0.08246 0.27670 1 1 px -0.87463 2 1 px 0.77576 3 1 px 0.41134
|
|
1.3 2.00000 -11.24097 3 1 s 1.00076
|
|
2.3 2.00000 -0.77625 3 2 s 0.70182 3 4 s 0.32262 3 1 py 0.35692 5 1 s 0.65614
|
|
5 3 s -0.26343
|
|
3.3 2.00000 -0.60282 1 1 py 0.26693 2 1 py 0.61770 7 1 s 0.75880 7 3 s -0.47438
|
|
4.3 2.00000 -0.43183 1 1 py 0.57980 2 1 py -0.25097 3 1 pz 0.57868 5 1 s -0.41743
|
|
5 3 s 0.26651 7 1 s -0.43116
|
|
1.4 0.53810 0.08340 3 1 px 0.97110 3 3 px 0.25594
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 0 0.95777098
|
|
202 0 -0.12309305
|
|
200 2 -0.10766124
|
|
ab0 2 -0.09821085
|
|
ba0 2 0.09821085
|
|
2ab 0 -0.08406528
|
|
2ba 0 0.08406528
|
|
020 2 -0.07500409
|
|
ba2 0 -0.07273813
|
|
ab2 0 0.07273813
|
|
022 0 -0.06563407
|
|
|
|
Energy: -153.76512947
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a0 a 0.93920662
|
|
a20 a -0.21622763
|
|
20a a 0.12706930
|
|
aab a 0.11634919
|
|
aba a -0.11381365
|
|
0a2 a -0.10447462
|
|
a02 a 0.07555577
|
|
aaa b -0.07368206
|
|
baa a 0.07114652
|
|
|
|
Energy: -153.63859868
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 15.28 2.42 12.73 0.02
|
|
REAL TIME * 17.94 SEC
|
|
DISK USED * 3.11 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: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 12 conf 12 CSFs
|
|
N elec internal: 507 conf 708 CSFs
|
|
N-1 el internal: 744 conf 1692 CSFs
|
|
N-2 el internal: 570 conf 1688 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 2
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 4 ( 0 3 0 1 )
|
|
Number of external orbitals: 260 ( 92 49 80 39 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.02 sec, npass= 1 Memory used: 1.79 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.76512947
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-05
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 1692
|
|
|
|
Number of internal configurations: 288
|
|
Number of singly external configurations: 86290
|
|
Number of doubly external configurations: 1233440
|
|
Total number of contracted configurations: 1320018
|
|
Total number of uncontracted configurations: 15218830
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53196869
|
|
Zeroth-order valence energy: -13.18683801
|
|
Zeroth-order total energy: -93.65810821
|
|
First-order energy: -60.10702126
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 304603 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 248417 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 1.03784590 -0.01135377 -153.77648324 -0.01135377 -0.54495362 0.38D-01 0.12D+00 1.52
|
|
2 1 1 1.15824409 -0.59100291 -154.35613239 -0.57964914 0.00135750 0.14D-03 0.15D-03 1.58
|
|
3 1 1 1.15725050 -0.59132534 -154.35645481 -0.00032243 -0.00040802 0.19D-05 0.52D-06 1.65
|
|
4 1 1 1.15738505 -0.59137016 -154.35649963 -0.00004482 0.00001428 0.16D-07 0.14D-07 1.71
|
|
5 1 1 1.15738237 -0.59136939 -154.35649886 0.00000077 -0.00000333 0.37D-09 0.12D-09 1.78
|
|
6 1 1 1.15738313 -0.59136961 -154.35649909 -0.00000022 0.00000019 0.55D-11 0.34D-11 1.84
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.15738313 -0.54415467 -154.30928415
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00249189 0.00117840
|
|
Space S -0.08691300 0.03635358
|
|
Space P -0.45474978 0.11985115
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 0.5% 0.5%
|
|
P 0.5% 6.5% 6.0%
|
|
|
|
Initialization: 81.0%
|
|
Other: 4.3%
|
|
|
|
Total CPU: 1.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00117840 gnorms= 0.03635358 gnormp= 0.11985115 gnorm= 1.15738313
|
|
ecorri= -0.00249189 ecorrs= -0.08691300 ecorrp= -0.45474978 ecorr= -0.59136961
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222202220 0.9577710
|
|
22222/\02222 -0.1388910
|
|
222222022220 -0.1230929
|
|
222222/\2220 -0.1188863
|
|
222222002222 -0.1076614
|
|
22222/\22220 0.1028673
|
|
222220202222 -0.0750039
|
|
222220222220 -0.0656343
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
44 1.4 1.4 8.2 8.2 1 1 1 0.12252056
|
|
44 1.4 1.4 15.2 15.2 1 1 1 0.10543002
|
|
44 1.4 1.4 8.2 15.2 1 1 1 0.09606565
|
|
44 1.4 1.4 11.2 11.2 1 1 1 0.08693508
|
|
44 1.4 1.4 29.1 29.1 1 1 1 0.08184306
|
|
44 1.4 1.4 28.1 28.1 1 1 1 0.07797647
|
|
27 2.2 1.2 8.2 8.2 1 1 1 -0.07583553
|
|
44 1.4 1.4 3.4 3.4 1 1 1 0.07542208
|
|
44 1.4 1.4 5.2 8.2 1 1 1 -0.07171205
|
|
44 1.4 1.4 11.2 15.2 1 1 1 -0.06982582
|
|
44 1.4 1.4 20.2 20.2 1 1 1 0.06863602
|
|
44 1.4 1.4 17.1 17.1 1 1 1 0.06582270
|
|
27 2.2 1.2 15.2 15.2 1 1 1 -0.06570921
|
|
44 1.4 1.4 4.2 8.2 1 1 1 0.06339645
|
|
29 2.2 2.2 8.2 8.2 1 1 1 0.06163935
|
|
44 1.4 1.4 8.2 11.2 1 1 1 -0.06046351
|
|
27 2.2 1.2 8.2 15.2 1 1 1 -0.06004305
|
|
44 1.4 1.4 31.1 31.1 1 1 1 0.05902047
|
|
44 1.4 1.4 20.1 20.1 1 1 1 0.05866607
|
|
44 1.4 1.4 17.1 29.1 1 1 1 0.05699271
|
|
44 1.4 1.4 11.2 13.2 1 1 1 -0.05539239
|
|
26 1.2 1.2 8.2 8.2 1 1 1 0.05475976
|
|
44 1.4 1.4 3.4 7.4 1 1 1 -0.05466807
|
|
27 2.2 1.2 11.2 11.2 1 1 1 -0.05455577
|
|
44 1.4 1.4 13.2 13.2 1 1 1 0.05331415
|
|
44 1.4 1.4 3.4 6.4 1 1 1 0.05297005
|
|
44 1.4 1.4 20.1 28.1 1 1 1 0.05270266
|
|
29 2.2 2.2 15.2 15.2 1 1 1 0.05236968
|
|
44 1.4 1.4 27.1 27.1 1 1 1 0.05222581
|
|
44 1.4 1.4 12.4 12.4 1 1 1 0.05162893
|
|
27 2.2 1.2 29.1 29.1 1 1 1 -0.05101268
|
|
44 1.4 1.4 5.2 15.2 1 1 1 -0.05088832
|
|
|
|
|
|
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 0.00117840 -0.00249189 0.58595334
|
|
Singles 0.03635358 -0.08691298 -0.18890842
|
|
Pairs 0.11985115 -0.45474975 -0.98841453
|
|
Total 1.15738313 -0.54415462 -0.59136961
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.76512947
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 153.96521952
|
|
One electron energy -395.97137900
|
|
Two electron energy 145.55418143
|
|
Virial quotient -1.00254135
|
|
Correlation energy -0.59136961
|
|
!RSPT2 STATE 1.1 Energy -154.356499085784
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.69244789
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.75991170
|
|
|
|
!RSPT expec <1.1|H|1.1> -154.292614961291
|
|
|
|
Correlation energy -0.61050277
|
|
!RSPT3 STATE 1.1 Energy -154.375632240424
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 20.40 5.12 2.42 12.73 0.02
|
|
REAL TIME * 23.43 SEC
|
|
DISK USED * 3.11 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: 28
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 7 conf 9 CSFs
|
|
N elec internal: 441 conf 843 CSFs
|
|
N-1 el internal: 636 conf 2364 CSFs
|
|
N-2 el internal: 365 conf 3037 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 4 ( 0 3 0 1 )
|
|
Number of external orbitals: 260 ( 92 49 80 39 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.63859868
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-01
|
|
Number of N-2 electron functions: 140
|
|
Number of N-1 electron functions: 2364
|
|
|
|
Number of internal configurations: 330
|
|
Number of singly external configurations: 121218
|
|
Number of doubly external configurations: 1195348
|
|
Total number of contracted configurations: 1316896
|
|
Total number of uncontracted configurations: 27520775
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53196869
|
|
Zeroth-order valence energy: -12.91159718
|
|
Zeroth-order total energy: -93.38286738
|
|
First-order energy: -60.25573131
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 298382 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 253049 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 1.04158608 -0.01247582 -153.65107451 -0.01247582 -0.54512363 0.42D-01 0.12D+00 0.06
|
|
2 1 1 1.16463952 -0.59480026 -154.23339894 -0.58232444 0.00079358 0.19D-03 0.10D-03 0.13
|
|
3 1 1 1.16445888 -0.59526879 -154.23386748 -0.00046853 -0.00030093 0.16D-05 0.73D-06 0.21
|
|
4 1 1 1.16461813 -0.59531993 -154.23391861 -0.00005113 0.00000656 0.29D-07 0.73D-08 0.29
|
|
5 1 1 1.16461836 -0.59532002 -154.23391871 -0.00000009 -0.00000216 0.46D-09 0.18D-09 0.37
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.16461836 -0.54593451 -154.18453320
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00199545 0.00097814
|
|
Space S -0.08587244 0.04032452
|
|
Space P -0.45806662 0.12331570
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.7%
|
|
S 8.1% 8.1%
|
|
P 2.7% 35.1% 21.6%
|
|
|
|
Initialization: 8.1%
|
|
Other: 13.5%
|
|
|
|
Total CPU: 0.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00097814 gnorms= 0.04032452 gnormp= 0.12331570 gnorm= 1.16461836
|
|
ecorri= -0.00199545 ecorrs= -0.08587244 ecorrp= -0.45806662 ecorr= -0.59532002
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/0222/ 0.9392066
|
|
22222/20222/ -0.2162276
|
|
22222/\/222/ -0.1307866
|
|
2222220/222/ 0.1270693
|
|
22222//\222/ 0.1124175
|
|
222220/2222/ -0.1044746
|
|
22222///222\ -0.0850807
|
|
22222/02222/ 0.0755558
|
|
|
|
|
|
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 0.00097814 -0.00199545 0.59096817
|
|
Singles 0.04032452 -0.08587249 -0.18728106
|
|
Pairs 0.12331570 -0.45806664 -0.99900714
|
|
Total 1.16461836 -0.54593457 -0.59532002
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.63859868
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 154.18813391
|
|
One electron energy -395.65317825
|
|
Two electron energy 145.35856106
|
|
Virial quotient -1.00029694
|
|
Correlation energy -0.59532002
|
|
!RSPT2 STATE 1.3 Energy -154.233918705977
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.30895701
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.78523897
|
|
|
|
!RSPT expec <1.3|H|1.3> -154.161257375873
|
|
|
|
Correlation energy -0.60869853
|
|
!RSPT3 STATE 1.3 Energy -154.247297213515
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
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|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 24.11 3.70 5.12 2.42 12.73 0.02
|
|
REAL TIME * 27.33 SEC
|
|
DISK USED * 3.11 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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|
|
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|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
|
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|
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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: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 12 conf 12 CSFs
|
|
N elec internal: 507 conf 708 CSFs
|
|
N-1 el internal: 744 conf 1692 CSFs
|
|
N-2 el internal: 570 conf 1688 CSFs
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|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 2
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 4 ( 0 3 0 1 )
|
|
Number of external orbitals: 260 ( 92 49 80 39 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
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|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.76512947
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|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-05
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 1692
|
|
|
|
Number of internal configurations: 288
|
|
Number of singly external configurations: 86290
|
|
Number of doubly external configurations: 1233440
|
|
Total number of contracted configurations: 1320018
|
|
Total number of uncontracted configurations: 15218830
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53196869
|
|
Zeroth-order valence energy: -8.26043489
|
|
Zeroth-order total energy: -88.73170509
|
|
First-order energy: -65.03342438
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 304603 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 248417 words, CPU-time: 0.00 seconds.
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|
|
|
A level shift of 0.30 is applied.
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|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.03553499 -0.01066050 -153.77578997 -0.01066050 -0.54191479 0.36D-01 0.12D+00 0.06
|
|
2 1 1 1.15550143 -0.58737118 -154.35250065 -0.57671068 0.00120449 0.11D-03 0.14D-03 0.13
|
|
3 1 1 1.15455252 -0.58766140 -154.35279087 -0.00029022 -0.00037653 0.15D-05 0.42D-06 0.19
|
|
4 1 1 1.15467652 -0.58770236 -154.35283183 -0.00004096 0.00001142 0.91D-08 0.10D-07 0.26
|
|
5 1 1 1.15467434 -0.58770173 -154.35283120 0.00000063 -0.00000282 0.21D-09 0.71D-10 0.33
|
|
6 1 1 1.15467496 -0.58770191 -154.35283138 -0.00000018 0.00000013 0.23D-11 0.19D-11 0.40
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|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.15467496 -0.54129942 -154.30642889
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|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00244220 0.00112797
|
|
Space S -0.08500220 0.03436296
|
|
Space P -0.45385501 0.11918403
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|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.0%
|
|
S 7.5% 5.0%
|
|
P 0.0% 32.5% 25.0%
|
|
|
|
Initialization: 12.5%
|
|
Other: 17.5%
|
|
|
|
Total CPU: 0.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00112797 gnorms= 0.03436296 gnormp= 0.11918403 gnorm= 1.15467496
|
|
ecorri= -0.00244220 ecorrs= -0.08500220 ecorrp= -0.45385501 ecorr= -0.58770191
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|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222202220 0.9577710
|
|
22222/\02222 -0.1388910
|
|
222222022220 -0.1230929
|
|
222222/\2220 -0.1188863
|
|
222222002222 -0.1076614
|
|
22222/\22220 0.1028673
|
|
222220202222 -0.0750039
|
|
222220222220 -0.0656343
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
44 1.4 1.4 8.2 8.2 1 1 1 0.08535846
|
|
44 1.4 1.4 15.2 15.2 1 1 1 0.06990976
|
|
44 1.4 1.4 8.2 15.2 1 1 1 0.06526113
|
|
44 1.4 1.4 11.2 11.2 1 1 1 0.05746828
|
|
44 1.4 1.4 29.1 29.1 1 1 1 0.05508904
|
|
27 2.2 1.2 8.2 8.2 1 1 1 -0.05352126
|
|
44 1.4 1.4 3.4 3.4 1 1 1 0.05192529
|
|
44 1.4 1.4 28.1 28.1 1 1 1 0.05102345
|
|
44 1.4 1.4 5.2 8.2 1 1 1 -0.05091862
|
|
|
|
|
|
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 0.00112797 -0.00244220 0.58239874
|
|
Singles 0.03436296 -0.08500219 -0.18457789
|
|
Pairs 0.11918403 -0.45385499 -0.98552276
|
|
Total 1.15467496 -0.54129938 -0.58770191
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.76512947
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 153.96972311
|
|
One electron energy -395.99087411
|
|
Two electron energy 145.57734424
|
|
Virial quotient -1.00248821
|
|
Correlation energy -0.58770191
|
|
!RSPT2 STATE 1.1 Energy -154.352831379570
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.70768394
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.79863536
|
|
|
|
!RSPT expec <1.1|H|1.1> -154.293463589861
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|
|
|
Correlation energy -0.61005415
|
|
!RSPT3 STATE 1.1 Energy -154.375183622276
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|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 27.80 3.69 3.70 5.12 2.42 12.73 0.02
|
|
REAL TIME * 31.23 SEC
|
|
DISK USED * 3.11 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: 28
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 7 conf 9 CSFs
|
|
N elec internal: 441 conf 843 CSFs
|
|
N-1 el internal: 636 conf 2364 CSFs
|
|
N-2 el internal: 365 conf 3037 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 4 ( 0 3 0 1 )
|
|
Number of external orbitals: 260 ( 92 49 80 39 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.63859868
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-01
|
|
Number of N-2 electron functions: 140
|
|
Number of N-1 electron functions: 2364
|
|
|
|
Number of internal configurations: 330
|
|
Number of singly external configurations: 121218
|
|
Number of doubly external configurations: 1195348
|
|
Total number of contracted configurations: 1316896
|
|
Total number of uncontracted configurations: 27520775
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53196869
|
|
Zeroth-order valence energy: -8.20937338
|
|
Zeroth-order total energy: -88.68064358
|
|
First-order energy: -64.95795510
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 298382 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 253049 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 1.03415989 -0.01024797 -153.64884665 -0.01024797 -0.53535577 0.34D-01 0.12D+00 0.06
|
|
2 1 1 1.15492439 -0.58243535 -154.22103404 -0.57218739 0.00056414 0.11D-03 0.85D-04 0.13
|
|
3 1 1 1.15478301 -0.58282426 -154.22142294 -0.00038891 -0.00024119 0.70D-06 0.36D-06 0.21
|
|
4 1 1 1.15491407 -0.58286571 -154.22146439 -0.00004145 0.00000262 0.55D-08 0.33D-08 0.28
|
|
5 1 1 1.15491428 -0.58286578 -154.22146446 -0.00000007 -0.00000136 0.58D-10 0.29D-10 0.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.15491428 -0.53639149 -154.17499017
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00188429 0.00086499
|
|
Space S -0.08012639 0.03352293
|
|
Space P -0.45438081 0.12052636
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 5.6% 8.3%
|
|
P 2.8% 36.1% 19.4%
|
|
|
|
Initialization: 8.3%
|
|
Other: 16.7%
|
|
|
|
Total CPU: 0.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00086499 gnorms= 0.03352293 gnormp= 0.12052636 gnorm= 1.15491428
|
|
ecorri= -0.00188429 ecorrs= -0.08012639 ecorrp= -0.45438081 ecorr= -0.58286578
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/0222/ 0.9392066
|
|
22222/20222/ -0.2162276
|
|
22222/\/222/ -0.1307866
|
|
2222220/222/ 0.1270693
|
|
22222//\222/ 0.1124175
|
|
222220/2222/ -0.1044746
|
|
22222///222\ -0.0850807
|
|
22222/02222/ 0.0755558
|
|
|
|
|
|
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 0.00086499 -0.00188429 0.57877066
|
|
Singles 0.03352293 -0.08012639 -0.17413747
|
|
Pairs 0.12052636 -0.45438080 -0.98749897
|
|
Total 1.15491428 -0.53639148 -0.58286578
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.63859868
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 154.18400882
|
|
One electron energy -395.66674296
|
|
Two electron energy 145.38458001
|
|
Virial quotient -1.00024293
|
|
Correlation energy -0.58286578
|
|
!RSPT2 STATE 1.3 Energy -154.221464459017
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.32024234
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.81392154
|
|
|
|
!RSPT expec <1.3|H|1.3> -154.163484531131
|
|
|
|
Correlation energy -0.60619849
|
|
!RSPT3 STATE 1.3 Energy -154.244797169639
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 31.50 3.70 3.69 3.70 5.12 2.42 12.73 0.02
|
|
REAL TIME * 35.14 SEC
|
|
DISK USED * 3.11 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -154.244797169639
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-154.24479717 -154.37518362 -154.24729721 -154.37563224 -153.63859868
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|