1848 lines
88 KiB
Plaintext
1848 lines
88 KiB
Plaintext
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Working directory : /state/partition1/1198685/molpro.TWOv84I5F2/
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Global scratch directory : /state/partition1/1198685/molpro.TWOv84I5F2/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198685/molpro.TWOv84I5F2/
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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(4,5)/aug-cc-pVTZ S0 and 1 B1 calculation
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memory,2000,m
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file,2,mcyclo_sa2cas5_avtz_b1.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,9,3,4,1
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closed,8,0,4,0
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wf,28,1,0
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wf,28,2,0
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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,28,2,0}
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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,28,2,0}
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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(4,5)/aug-cc-pVTZ S0 and 1 B1 calculation
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64 bit serial version DATE: 08-Feb-22 TIME: 23:20:33
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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_sa2cas5_avtz_b1.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 = -154.16315455
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_ENERGY = -154.16437210
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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) = -1.25860728 -1.25860728
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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 = -0.13700093
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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 * 0.11 0.01
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REAL TIME * 0.44 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: 2.76 SEC, REAL TIME: 3.56 SEC
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SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.85 SEC, REAL TIME: 2.37 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 * 12.91 12.79 0.01
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REAL TIME * 15.31 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: 5 ( 1 3 0 1 )
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Number of external orbitals: 259 ( 91 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: 19 (28 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 11 (24 determinants, 100 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: 1333 ( 8 closed/active, 1048 closed/virtual, 0 active/active, 277 active/virtual )
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Total number of variables: 1385
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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 -153.67429779 -153.67429779 -0.00000000 0.00000000 0.00000000 0.00000000 0.24E-07 1.40
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.53E-09)
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Final energy: -153.67429779
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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 0.99033
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2.1 2.00000 0.00000 3 1 s 0.98999
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3.1 2.00000 0.00000 2 1 s 1.00030
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4.1 2.00000 0.00000 1 2 s 0.50729 1 4 s -0.36097 3 2 s 0.72893 3 1 py -0.31044
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5.1 2.00000 0.00000 1 2 s 0.39131 1 1 pz 0.37789 2 2 s 0.70928 3 2 s -0.30492
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7 1 s 0.35471
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6.1 2.00000 0.00000 1 2 s 0.35902 3 2 s -0.37154 3 1 pz 0.49963 3 1 py -0.27532
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5 1 s -0.60081 5 3 s 0.36700 7 1 s -0.27646
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7.1 2.00000 0.00000 1 2 s -0.33404 1 1 pz -0.32110 2 1 pz 0.52773 3 1 py -0.47559
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5 1 s -0.36766 5 3 s 0.26333 7 1 s 0.55112 7 3 s -0.30148
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8.1 2.00000 0.00000 1 4 s 0.25611 1 1 pz -0.42621 2 1 pz 0.35720 3 1 pz 0.49765
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3 1 py 0.66583 5 1 s 0.29141
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9.1 1.00000 0.00000 1 4 s -0.66890 1 5 s -2.93314 2 5 s 0.50550 2 3 pz -0.37236
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2 4 pz -0.52266 3 4 s -0.47986 3 5 s -0.35806 3 3 pz 0.28210
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3 3 py -0.45935 3 4 pz 0.57187 3 4 py -0.82331 5 3 s 0.88825
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5 4 s 1.48159 7 3 s 0.51704 7 4 s 0.73664
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1.2 1.00000 0.00000 1 1 px 0.47665 3 1 px 0.64622
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2.2 1.00000 0.00000 1 1 px 0.32918 2 1 px 0.65110 3 1 px -0.48718
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3.2 1.00000 0.00000 1 1 px -0.84561 2 1 px 0.81651 3 1 px 0.35010
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1.3 2.00000 0.00000 3 1 s 1.00082
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2.3 2.00000 0.00000 3 2 s 0.71689 3 4 s 0.31822 3 1 py 0.36882 5 1 s 0.65438
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5 3 s -0.28121
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3.3 2.00000 0.00000 1 1 py 0.31176 2 1 py 0.61071 5 1 s -0.25582 7 1 s 0.72542
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7 3 s -0.51748
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4.3 2.00000 0.00000 1 1 py 0.56295 2 1 py -0.30027 3 1 pz 0.58231 5 1 s -0.40623
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5 3 s 0.27315 7 1 s -0.47469
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1.4 1.00000 0.00000 3 1 px 1.21332
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CI Coefficients of symmetry 1
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=============================
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0 220 0 0.96180100
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0 202 0 -0.13668077
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0 020 2 -0.10442914
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0 ba0 2 0.09489956
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0 ab0 2 -0.09489956
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0 200 2 -0.07434117
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0 2ab 0 -0.06508573
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0 2ba 0 0.06508573
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0 ba2 0 -0.06190419
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0 ab2 0 0.06190419
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Energy: -153.76476153
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CI Coefficients of symmetry 2
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=============================
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b 2a0 0 -0.68745360
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a 2b0 0 0.68745360
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b 20a 0 -0.09918982
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a 20b 0 0.09918982
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a 0b0 2 -0.06968386
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b 0a0 2 0.06968386
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a bab 0 0.05596264
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b aba 0 0.05596264
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Energy: -153.58383404
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -153.764761534772
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Nuclear energy 96.06069849
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Kinetic energy 154.01894397
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One electron energy -397.12143688
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Two electron energy 147.29597686
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Virial ratio 1.99834967
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.74965446
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Dipole moment /Debye 0.00000000 0.00000000 -1.90530679
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -153.583834044308
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Nuclear energy 96.06069849
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Kinetic energy 153.01806325
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One electron energy -391.86571888
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Two electron energy 142.22118635
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Virial ratio 2.00369741
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!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.61131357
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Dipole moment /Debye 0.00000000 0.00000000 1.55370234
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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> -0.749654464572 au = -1.905306794067 Debye
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!MCSCF expec <1.2|DMZ|1.2> 0.611313566872 au = 1.553702335290 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMX|1.2> -0.137000933158 au = -0.348198831695 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 -11.32793 1 1 s 0.99033
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2.1 2.00000 -11.32319 3 1 s 0.98999
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3.1 2.00000 -11.26622 2 1 s 1.00030
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4.1 2.00000 -1.25362 1 2 s 0.50729 1 4 s -0.36097 3 2 s 0.72893 3 1 py -0.31044
|
|
5.1 2.00000 -1.03629 1 2 s 0.39131 1 1 pz 0.37789 2 2 s 0.70928 3 2 s -0.30492
|
|
7 1 s 0.35471
|
|
6.1 2.00000 -0.80246 1 2 s 0.35902 3 2 s -0.37154 3 1 pz 0.49963 3 1 py -0.27532
|
|
5 1 s -0.60081 5 3 s 0.36700 7 1 s -0.27646
|
|
7.1 2.00000 -0.71634 1 2 s -0.33404 1 1 pz -0.32110 2 1 pz 0.52773 3 1 py -0.47559
|
|
5 1 s -0.36766 5 3 s 0.26333 7 1 s 0.55112 7 3 s -0.30148
|
|
8.1 2.00000 -0.57813 1 4 s 0.25611 1 1 pz -0.42621 2 1 pz 0.35720 3 1 pz 0.49765
|
|
3 1 py 0.66583 5 1 s 0.29141
|
|
9.1 0.50001 0.00636 1 4 s -0.66890 1 5 s -2.93314 2 5 s 0.50550 2 3 pz -0.37236
|
|
2 4 pz -0.52266 3 4 s -0.47986 3 5 s -0.35806 3 3 pz 0.28210
|
|
3 3 py -0.45935 3 4 pz 0.57187 3 4 py -0.82331 5 3 s 0.88825
|
|
5 4 s 1.48159 7 3 s 0.51704 7 4 s 0.73664
|
|
1.2 1.94573 -0.54039 1 1 px 0.47665 3 1 px 0.64622
|
|
2.2 1.44677 -0.27349 1 1 px 0.32918 2 1 px 0.65110 3 1 px -0.48718
|
|
3.2 0.05701 0.23275 1 1 px -0.84561 2 1 px 0.81651 3 1 px 0.35010
|
|
1.3 2.00000 -11.32148 3 1 s 1.00082
|
|
2.3 2.00000 -0.83891 3 2 s 0.71689 3 4 s 0.31822 3 1 py 0.36882 5 1 s 0.65438
|
|
5 3 s -0.28121
|
|
3.3 2.00000 -0.64703 1 1 py 0.31176 2 1 py 0.61071 5 1 s -0.25582 7 1 s 0.72542
|
|
7 3 s -0.51748
|
|
4.3 2.00000 -0.49192 1 1 py 0.56295 2 1 py -0.30027 3 1 pz 0.58231 5 1 s -0.40623
|
|
5 3 s 0.27315 7 1 s -0.47469
|
|
1.4 0.05049 0.17286 3 1 px 1.21332
|
|
|
|
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
|
|
=============================
|
|
|
|
0 220 0 0.96180100
|
|
0 202 0 -0.13668077
|
|
0 020 2 -0.10442914
|
|
0 ba0 2 0.09489956
|
|
0 ab0 2 -0.09489956
|
|
0 200 2 -0.07434117
|
|
0 2ab 0 -0.06508572
|
|
0 2ba 0 0.06508572
|
|
0 ba2 0 -0.06190419
|
|
0 ab2 0 0.06190419
|
|
|
|
Energy: -153.76476153
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
a 2b0 0 0.68745360
|
|
b 2a0 0 -0.68745360
|
|
b 20a 0 -0.09918982
|
|
a 20b 0 0.09918982
|
|
a 0b0 2 -0.06968386
|
|
b 0a0 2 0.06968386
|
|
b aba 0 0.05596264
|
|
a bab 0 0.05596264
|
|
|
|
Energy: -153.58383404
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 940.00 500 700 610 900 950 970 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 * 15.47 2.56 12.79 0.01
|
|
REAL TIME * 18.10 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: 19 conf 19 CSFs
|
|
N elec internal: 2073 conf 3710 CSFs
|
|
N-1 el internal: 1974 conf 4904 CSFs
|
|
N-2 el internal: 915 conf 2669 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: 5 ( 1 3 0 1 )
|
|
Number of external orbitals: 259 ( 91 49 80 39 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.07 sec, npass= 1 Memory used: 2.06 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.76476153
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-06
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 4904
|
|
|
|
Number of internal configurations: 1021
|
|
Number of singly external configurations: 288719
|
|
Number of doubly external configurations: 1441676
|
|
Total number of contracted configurations: 1731416
|
|
Total number of uncontracted configurations: 24240552
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53224009
|
|
Zeroth-order valence energy: -12.74949526
|
|
Zeroth-order total energy: -93.22103686
|
|
First-order energy: -60.54372467
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 616057 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 271940 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 1.04335997 -0.01300799 -153.77776952 -0.01300799 -0.55657732 0.43D-01 0.12D+00 1.63
|
|
2 1 1 1.16364396 -0.59144475 -154.35620628 -0.57843676 0.00322954 0.44D-03 0.44D-03 1.81
|
|
3 1 1 1.15614948 -0.59086049 -154.35562202 0.00058426 -0.00090119 0.79D-05 0.42D-05 1.97
|
|
4 1 1 1.15667098 -0.59103645 -154.35579798 -0.00017596 0.00008025 0.15D-06 0.86D-07 2.14
|
|
5 1 1 1.15663322 -0.59102546 -154.35578700 0.00001098 -0.00001245 0.34D-08 0.17D-08 2.32
|
|
6 1 1 1.15663844 -0.59102702 -154.35578856 -0.00000156 0.00000148 0.86D-10 0.44D-10 2.49
|
|
7 1 1 1.15663786 -0.59102685 -154.35578838 0.00000017 -0.00000022 0.23D-11 0.12D-11 2.65
|
|
8 1 1 1.15663795 -0.59102688 -154.35578841 -0.00000003 0.00000003 0.68D-13 0.34D-13 2.83
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.15663795 -0.54403549 -154.30879702
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00317300 0.00152564
|
|
Space S -0.09502210 0.03941832
|
|
Space P -0.44584039 0.11569400
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 6.0% 2.5%
|
|
P 0.4% 22.3% 8.8%
|
|
|
|
Initialization: 55.5%
|
|
Other: 3.5%
|
|
|
|
Total CPU: 2.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00152564 gnorms= 0.03941832 gnormp= 0.11569400 gnorm= 1.15663795
|
|
ecorri= -0.00317300 ecorrs= -0.09502210 ecorrp= -0.44584039 ecorr= -0.59102688
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202202220 0.9618010
|
|
2222202022220 -0.1366807
|
|
222220/\02222 -0.1342082
|
|
2222200202222 -0.1044291
|
|
2222202/\2220 -0.0920451
|
|
222220/\22220 0.0875459
|
|
2222202002222 -0.0743412
|
|
|
|
TOO MANY PAIR COEFFICIENTS TO BE PRINTED. REST IGNORED
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
38 2.2 1.2 8.2 8.2 1 1 1 -0.29740442
|
|
37 1.2 1.2 8.2 8.2 1 1 1 0.26952028
|
|
38 2.2 1.2 15.2 15.2 1 1 1 -0.23686493
|
|
38 2.2 1.2 8.2 15.2 1 1 1 -0.22503245
|
|
37 1.2 1.2 15.2 15.2 1 1 1 0.21203605
|
|
37 1.2 1.2 8.2 15.2 1 1 1 0.20221975
|
|
38 2.2 1.2 11.2 11.2 1 1 1 -0.19544041
|
|
38 2.2 1.2 3.4 3.4 1 1 1 -0.19186058
|
|
38 2.2 1.2 5.2 8.2 1 1 1 0.18425212
|
|
37 1.2 1.2 11.2 11.2 1 1 1 0.17429037
|
|
37 1.2 1.2 3.4 3.4 1 1 1 0.17218033
|
|
37 1.2 1.2 5.2 8.2 1 1 1 -0.16842777
|
|
38 2.2 1.2 17.1 17.1 1 1 1 -0.16781692
|
|
38 2.2 1.2 11.2 15.2 1 1 1 0.16180053
|
|
38 2.2 1.2 29.1 29.1 1 1 1 -0.15608988
|
|
38 2.2 1.2 4.2 8.2 1 1 1 -0.15238579
|
|
37 1.2 1.2 17.1 17.1 1 1 1 0.15049380
|
|
38 2.2 1.2 20.2 20.2 1 1 1 -0.14174247
|
|
37 1.2 1.2 11.2 15.2 1 1 1 -0.14137648
|
|
37 1.2 1.2 29.1 29.1 1 1 1 0.14037892
|
|
38 2.2 1.2 8.2 11.2 1 1 1 0.13869327
|
|
38 2.2 1.2 28.1 28.1 1 1 1 -0.13659662
|
|
37 1.2 1.2 4.2 8.2 1 1 1 0.13298668
|
|
38 2.2 1.2 3.4 7.4 1 1 1 0.13227915
|
|
38 2.2 1.2 17.1 29.1 1 1 1 -0.13135606
|
|
38 2.2 1.2 31.1 31.1 1 1 1 -0.13018984
|
|
38 2.2 1.2 20.1 20.1 1 1 1 -0.12909136
|
|
38 2.2 1.2 3.4 6.4 1 1 1 -0.12859787
|
|
37 1.2 1.2 20.2 20.2 1 1 1 0.12813342
|
|
38 2.2 1.2 5.2 15.2 1 1 1 0.12693059
|
|
38 2.2 1.2 5.2 5.2 1 1 1 -0.12649828
|
|
37 1.2 1.2 8.2 11.2 1 1 1 -0.12298300
|
|
37 1.2 1.2 28.1 28.1 1 1 1 0.12263570
|
|
37 1.2 1.2 3.4 7.4 1 1 1 -0.11809575
|
|
38 2.2 1.2 12.4 12.4 1 1 1 -0.11728720
|
|
37 1.2 1.2 17.1 29.1 1 1 1 0.11714505
|
|
37 1.2 1.2 5.2 5.2 1 1 1 0.11713403
|
|
37 1.2 1.2 31.1 31.1 1 1 1 0.11708543
|
|
38 2.2 1.2 27.1 27.1 1 1 1 -0.11629282
|
|
37 1.2 1.2 3.4 6.4 1 1 1 0.11518821
|
|
37 1.2 1.2 20.1 20.1 1 1 1 0.11472161
|
|
37 1.2 1.2 5.2 15.2 1 1 1 -0.11462888
|
|
38 2.2 1.2 4.2 15.2 1 1 1 -0.11421068
|
|
38 2.2 1.2 10.4 10.4 1 1 1 -0.11261573
|
|
38 2.2 1.2 11.2 13.2 1 1 1 0.11184459
|
|
38 2.2 1.2 14.2 14.2 1 1 1 -0.10782086
|
|
38 2.2 1.2 7.4 7.4 1 1 1 -0.10722433
|
|
38 2.2 1.2 17.1 24.1 1 1 1 -0.10708620
|
|
38 2.2 1.2 13.2 15.2 1 1 1 -0.10585195
|
|
38 2.2 1.2 4.2 5.2 1 1 1 0.10384262
|
|
38 2.2 1.2 8.2 14.2 1 1 1 -0.10344381
|
|
38 2.2 1.2 4.2 11.2 1 1 1 0.10337151
|
|
37 1.2 1.2 12.4 12.4 1 1 1 0.10324778
|
|
37 1.2 1.2 27.1 27.1 1 1 1 0.10304702
|
|
38 2.2 1.2 3.4 10.4 1 1 1 -0.10276249
|
|
38 2.2 1.2 6.4 7.4 1 1 1 0.10154799
|
|
37 1.2 1.2 10.4 10.4 1 1 1 0.10022517
|
|
37 1.2 1.2 4.2 15.2 1 1 1 0.09923084
|
|
38 2.2 1.2 6.4 6.4 1 1 1 -0.09921591
|
|
37 1.2 1.2 11.2 13.2 1 1 1 -0.09861702
|
|
38 2.2 1.2 17.1 19.1 1 1 1 -0.09753309
|
|
37 1.2 1.2 7.4 7.4 1 1 1 0.09619317
|
|
37 1.2 1.2 14.2 14.2 1 1 1 0.09608193
|
|
38 2.2 1.2 4.2 4.2 1 1 1 -0.09598602
|
|
38 2.2 1.2 17.1 27.1 1 1 1 -0.09559671
|
|
37 1.2 1.2 17.1 24.1 1 1 1 0.09548341
|
|
38 2.2 1.2 20.1 23.1 1 1 1 0.09539437
|
|
37 1.2 1.2 8.2 14.2 1 1 1 0.09373453
|
|
38 2.2 1.2 10.4 12.4 1 1 1 0.09287777
|
|
38 2.2 1.2 3.4 12.4 1 1 1 0.09257475
|
|
38 2.2 1.2 17.1 31.1 1 1 1 0.09255700
|
|
37 1.2 1.2 4.2 11.2 1 1 1 -0.09172013
|
|
37 1.2 1.2 3.4 10.4 1 1 1 0.09163055
|
|
38 2.2 1.2 8.2 13.2 1 1 1 -0.09111995
|
|
38 2.2 1.2 6.2 11.2 1 1 1 -0.09087181
|
|
38 2.2 1.2 20.1 28.1 1 1 1 -0.09079085
|
|
38 2.2 1.2 29.1 31.1 1 1 1 0.09002908
|
|
37 1.2 1.2 6.4 7.4 1 1 1 -0.08999277
|
|
37 1.2 1.2 13.2 15.2 1 1 1 0.08982396
|
|
37 1.2 1.2 4.2 5.2 1 1 1 -0.08971620
|
|
37 1.2 1.2 6.4 6.4 1 1 1 0.08943965
|
|
38 2.2 1.2 22.1 31.1 1 1 1 0.08913740
|
|
38 2.2 1.2 17.1 22.1 1 1 1 -0.08892437
|
|
37 1.2 1.2 4.2 4.2 1 1 1 0.08872188
|
|
38 2.2 1.2 24.1 29.1 1 1 1 -0.08844170
|
|
38 2.2 1.2 5.2 11.2 1 1 1 -0.08811478
|
|
38 2.2 1.2 24.1 24.1 1 1 1 -0.08762932
|
|
37 1.2 1.2 17.1 19.1 1 1 1 0.08729871
|
|
38 2.2 1.2 6.2 8.2 1 1 1 0.08717468
|
|
38 2.2 1.2 7.4 12.4 1 1 1 -0.08660633
|
|
38 2.2 1.2 6.4 12.4 1 1 1 0.08646447
|
|
38 2.2 1.2 43.1 43.1 1 1 1 -0.08645010
|
|
38 2.2 1.2 37.1 37.1 1 1 1 -0.08630788
|
|
38 2.2 1.2 22.1 29.1 1 1 1 -0.08542942
|
|
38 2.2 1.2 23.1 23.1 1 1 1 -0.08526241
|
|
38 2.2 1.2 17.1 37.1 1 1 1 0.08524616
|
|
37 1.2 1.2 17.1 27.1 1 1 1 0.08492141
|
|
38 2.2 1.2 19.1 29.1 1 1 1 -0.08488900
|
|
37 1.2 1.2 20.1 23.1 1 1 1 -0.08461935
|
|
38 2.2 1.2 26.1 31.1 1 1 1 0.08432318
|
|
38 2.2 1.2 18.2 18.2 1 1 1 -0.08431630
|
|
38 2.2 1.2 6.2 15.2 1 1 1 0.08348931
|
|
38 2.2 1.2 6.4 10.4 1 1 1 -0.08310430
|
|
38 2.2 1.2 19.1 19.1 1 1 1 -0.08280061
|
|
37 1.2 1.2 17.1 31.1 1 1 1 -0.08269650
|
|
37 1.2 1.2 3.4 12.4 1 1 1 -0.08202917
|
|
38 2.2 1.2 7.4 10.4 1 1 1 0.08167728
|
|
37 1.2 1.2 10.4 12.4 1 1 1 -0.08166211
|
|
38 2.2 1.2 13.2 13.2 1 1 1 -0.08129060
|
|
37 1.2 1.2 29.1 31.1 1 1 1 -0.08017553
|
|
37 1.2 1.2 17.1 22.1 1 1 1 0.08008127
|
|
37 1.2 1.2 6.2 11.2 1 1 1 0.08007572
|
|
37 1.2 1.2 20.1 28.1 1 1 1 0.07961809
|
|
37 1.2 1.2 24.1 24.1 1 1 1 0.07914241
|
|
37 1.2 1.2 24.1 29.1 1 1 1 0.07903610
|
|
37 1.2 1.2 22.1 31.1 1 1 1 -0.07865444
|
|
38 2.2 1.2 17.1 26.1 1 1 1 -0.07846672
|
|
37 1.2 1.2 5.2 11.2 1 1 1 0.07844118
|
|
38 2.2 1.2 12.3 12.3 1 1 1 -0.07834310
|
|
37 1.2 1.2 13.2 13.2 1 1 1 0.07820308
|
|
38 2.2 1.2 22.1 22.1 1 1 1 -0.07790722
|
|
38 2.2 1.2 26.1 26.1 1 1 1 -0.07755111
|
|
37 1.2 1.2 37.1 37.1 1 1 1 0.07729763
|
|
38 2.2 1.2 24.1 27.1 1 1 1 -0.07689584
|
|
37 1.2 1.2 23.1 23.1 1 1 1 0.07688334
|
|
37 1.2 1.2 7.4 12.4 1 1 1 0.07661315
|
|
37 1.2 1.2 6.4 12.4 1 1 1 -0.07654666
|
|
37 1.2 1.2 8.2 13.2 1 1 1 0.07650810
|
|
37 1.2 1.2 6.2 8.2 1 1 1 -0.07616750
|
|
37 1.2 1.2 22.1 29.1 1 1 1 0.07595166
|
|
37 1.2 1.2 43.1 43.1 1 1 1 0.07589980
|
|
37 1.2 1.2 17.1 37.1 1 1 1 -0.07571235
|
|
37 1.2 1.2 19.1 29.1 1 1 1 0.07569433
|
|
37 1.2 1.2 19.1 19.1 1 1 1 0.07529221
|
|
37 1.2 1.2 18.2 18.2 1 1 1 0.07489196
|
|
38 2.2 1.2 29.1 37.1 1 1 1 0.07429907
|
|
38 2.2 1.2 25.2 25.2 1 1 1 -0.07415579
|
|
37 1.2 1.2 26.1 31.1 1 1 1 -0.07397590
|
|
38 2.2 1.2 20.1 27.1 1 1 1 0.07390967
|
|
37 1.2 1.2 6.4 10.4 1 1 1 0.07362480
|
|
38 2.2 1.2 26.1 29.1 1 1 1 -0.07340250
|
|
37 1.2 1.2 6.2 15.2 1 1 1 -0.07289808
|
|
37 1.2 1.2 12.3 12.3 1 1 1 0.07286194
|
|
37 1.2 1.2 7.4 10.4 1 1 1 -0.07256944
|
|
38 2.2 1.2 30.1 30.1 1 1 1 -0.07182402
|
|
38 2.2 1.2 15.2 23.2 1 1 1 -0.07133915
|
|
37 1.2 1.2 22.1 22.1 1 1 1 0.07085879
|
|
38 2.2 1.2 19.1 24.1 1 1 1 -0.07085830
|
|
37 1.2 1.2 17.1 26.1 1 1 1 0.07051018
|
|
38 2.2 1.2 28.1 31.1 1 1 1 0.07050316
|
|
38 2.2 1.2 20.1 29.1 1 1 1 0.07021412
|
|
38 2.2 1.2 29.1 43.1 1 1 1 -0.06980683
|
|
38 2.2 1.2 20.1 24.1 1 1 1 0.06980672
|
|
38 2.2 1.2 3.4 5.4 1 1 1 -0.06977205
|
|
37 1.2 1.2 26.1 26.1 1 1 1 0.06943700
|
|
38 2.2 1.2 8.2 12.2 1 1 1 0.06901928
|
|
38 2.2 1.2 7.2 8.2 1 1 1 -0.06895821
|
|
37 1.2 1.2 24.1 27.1 1 1 1 0.06818323
|
|
38 2.2 1.2 3.4 14.4 1 1 1 -0.06770519
|
|
38 2.2 1.2 23.2 23.2 1 1 1 -0.06765213
|
|
37 1.2 1.2 30.1 30.1 1 1 1 0.06751396
|
|
38 2.2 1.2 17.1 25.1 1 1 1 0.06743801
|
|
38 2.2 1.2 31.1 37.1 1 1 1 -0.06710445
|
|
38 2.2 1.2 17.1 20.1 1 1 1 0.06678272
|
|
37 1.2 1.2 10.4 14.4 1 1 1 0.06612964
|
|
37 1.2 1.2 29.1 37.1 1 1 1 -0.06608941
|
|
38 2.2 1.2 18.1 29.1 1 1 1 -0.06597513
|
|
38 2.2 1.2 23.1 28.1 1 1 1 0.06597512
|
|
37 1.2 1.2 26.1 29.1 1 1 1 0.06560215
|
|
38 2.2 1.2 14.1 20.1 1 1 1 0.06541749
|
|
37 1.2 1.2 12.4 14.4 1 1 1 -0.06537828
|
|
37 1.2 1.2 20.1 27.1 1 1 1 -0.06493783
|
|
38 2.2 1.2 8.2 20.2 1 1 1 0.06465447
|
|
37 1.2 1.2 25.2 25.2 1 1 1 0.06406320
|
|
38 2.2 1.2 19.1 30.1 1 1 1 0.06404787
|
|
38 2.2 1.2 14.2 25.2 1 1 1 0.06351237
|
|
38 2.2 1.2 24.1 37.1 1 1 1 0.06347030
|
|
38 2.2 1.2 22.1 26.1 1 1 1 -0.06346041
|
|
37 1.2 1.2 15.2 23.2 1 1 1 0.06284869
|
|
38 2.2 1.2 8.2 23.2 1 1 1 -0.06271905
|
|
38 2.2 1.2 17.1 45.1 1 1 1 0.06264152
|
|
37 1.2 1.2 19.1 24.1 1 1 1 0.06250225
|
|
38 2.2 1.2 44.1 44.1 1 1 1 -0.06217430
|
|
38 2.2 1.2 6.4 14.4 1 1 1 -0.06196636
|
|
37 1.2 1.2 20.1 24.1 1 1 1 -0.06188521
|
|
38 2.2 1.2 19.1 20.1 1 1 1 0.06185226
|
|
37 1.2 1.2 29.1 43.1 1 1 1 0.06177422
|
|
37 1.2 1.2 3.4 5.4 1 1 1 0.06166045
|
|
37 1.2 1.2 20.1 29.1 1 1 1 -0.06153946
|
|
38 2.2 1.2 4.2 13.2 1 1 1 -0.06135821
|
|
37 1.2 1.2 18.1 29.1 1 1 1 0.06115615
|
|
37 1.2 1.2 28.1 31.1 1 1 1 -0.06103420
|
|
38 2.2 1.2 45.1 45.1 1 1 1 -0.06094849
|
|
38 2.2 1.2 4.2 6.2 1 1 1 0.06092553
|
|
37 1.2 1.2 31.1 37.1 1 1 1 0.06057227
|
|
37 1.2 1.2 17.1 25.1 1 1 1 -0.06050950
|
|
38 2.2 1.2 43.1 45.1 1 1 1 0.06047565
|
|
38 2.2 1.2 20.1 44.1 1 1 1 0.06036172
|
|
37 1.2 1.2 23.2 23.2 1 1 1 0.06033079
|
|
38 2.2 1.2 5.4 7.4 1 1 1 0.06020047
|
|
38 2.2 1.2 29.1 45.1 1 1 1 0.06015489
|
|
38 2.2 1.2 26.1 28.1 1 1 1 -0.06012516
|
|
37 1.2 1.2 3.4 14.4 1 1 1 0.06001306
|
|
38 2.2 1.2 17.1 43.1 1 1 1 -0.05973399
|
|
38 2.2 1.2 27.1 37.1 1 1 1 0.05971350
|
|
38 2.2 1.2 5.2 6.2 1 1 1 -0.05957192
|
|
38 2.2 1.2 12.2 15.2 1 1 1 0.05941775
|
|
38 2.2 1.2 17.1 30.1 1 1 1 0.05935750
|
|
38 2.2 1.2 20.1 30.1 1 1 1 -0.05908982
|
|
37 1.2 1.2 17.1 20.1 1 1 1 -0.05897629
|
|
37 1.2 1.2 8.2 12.2 1 1 1 -0.05875660
|
|
38 2.2 1.2 18.2 23.2 1 1 1 -0.05873553
|
|
38 2.2 1.2 28.1 44.1 1 1 1 0.05852827
|
|
38 2.2 1.2 14.2 15.2 1 1 1 -0.05842648
|
|
37 1.2 1.2 7.2 8.2 1 1 1 0.05840452
|
|
38 2.2 1.2 8.4 8.4 1 1 1 -0.05835992
|
|
37 1.2 1.2 14.1 20.1 1 1 1 -0.05831718
|
|
38 2.2 1.2 7.2 15.2 1 1 1 -0.05819093
|
|
37 1.2 1.2 4.2 13.2 1 1 1 0.05812129
|
|
38 2.2 1.2 5.4 6.4 1 1 1 -0.05811517
|
|
38 2.2 1.2 14.1 23.1 1 1 1 -0.05778842
|
|
38 2.2 1.2 20.2 31.2 1 1 1 -0.05769187
|
|
37 1.2 1.2 14.4 14.4 1 1 1 0.05750077
|
|
38 2.2 1.2 17.1 18.1 1 1 1 -0.05730199
|
|
38 2.2 1.2 37.1 43.1 1 1 1 0.05722590
|
|
38 2.2 1.2 19.1 27.1 1 1 1 -0.05719989
|
|
37 1.2 1.2 22.1 26.1 1 1 1 0.05696646
|
|
37 1.2 1.2 19.1 30.1 1 1 1 -0.05690609
|
|
37 1.2 1.2 24.1 37.1 1 1 1 -0.05685292
|
|
37 1.2 1.2 8.2 20.2 1 1 1 -0.05683437
|
|
37 1.2 1.2 23.1 28.1 1 1 1 -0.05676773
|
|
38 2.2 1.2 24.1 30.1 1 1 1 0.05662671
|
|
38 2.2 1.2 5.2 14.2 1 1 1 0.05654854
|
|
38 2.2 1.2 37.1 45.1 1 1 1 -0.05650936
|
|
38 2.2 1.2 8.2 18.2 1 1 1 -0.05628146
|
|
38 2.2 1.2 10.2 10.2 1 1 1 -0.05614674
|
|
37 1.2 1.2 44.1 44.1 1 1 1 0.05608358
|
|
38 2.2 1.2 13.1 20.1 1 1 1 0.05605440
|
|
38 2.2 1.2 25.1 29.1 1 1 1 0.05594791
|
|
37 1.2 1.2 17.1 45.1 1 1 1 -0.05556084
|
|
37 1.2 1.2 14.2 25.2 1 1 1 -0.05541999
|
|
37 1.2 1.2 8.2 23.2 1 1 1 0.05489089
|
|
37 1.2 1.2 6.4 14.4 1 1 1 0.05487723
|
|
37 1.2 1.2 4.2 6.2 1 1 1 -0.05483222
|
|
37 1.2 1.2 19.1 20.1 1 1 1 -0.05482559
|
|
38 2.2 1.2 6.2 6.2 1 1 1 -0.05479410
|
|
38 2.2 1.2 5.4 12.4 1 1 1 0.05436573
|
|
38 2.2 1.2 10.2 14.2 1 1 1 -0.05403520
|
|
37 1.2 1.2 26.1 28.1 1 1 1 0.05394354
|
|
38 2.2 1.2 13.1 29.1 1 1 1 -0.05390482
|
|
38 2.2 1.2 31.2 31.2 1 1 1 -0.05390392
|
|
38 2.2 1.2 24.1 25.1 1 1 1 0.05380032
|
|
37 1.2 1.2 7.4 14.4 1 1 1 -0.05379430
|
|
38 2.2 1.2 29.1 36.1 1 1 1 -0.05373695
|
|
37 1.2 1.2 45.1 45.1 1 1 1 0.05370289
|
|
37 1.2 1.2 29.1 45.1 1 1 1 -0.05359611
|
|
38 2.2 1.2 27.1 35.1 1 1 1 0.05359274
|
|
38 2.2 1.2 27.1 29.1 1 1 1 -0.05355262
|
|
37 1.2 1.2 5.4 7.4 1 1 1 -0.05324580
|
|
37 1.2 1.2 43.1 45.1 1 1 1 -0.05301246
|
|
37 1.2 1.2 27.1 37.1 1 1 1 -0.05296660
|
|
37 1.2 1.2 14.2 15.2 1 1 1 0.05292044
|
|
38 2.2 1.2 11.2 19.2 1 1 1 -0.05289162
|
|
37 1.2 1.2 17.1 43.1 1 1 1 0.05267888
|
|
37 1.2 1.2 20.1 30.1 1 1 1 0.05252749
|
|
37 1.2 1.2 17.1 30.1 1 1 1 -0.05248472
|
|
38 2.2 1.2 13.1 19.1 1 1 1 -0.05227607
|
|
38 2.2 1.2 52.1 52.1 1 1 1 -0.05221020
|
|
37 1.2 1.2 20.1 44.1 1 1 1 -0.05216950
|
|
38 2.2 1.2 27.1 45.1 1 1 1 0.05214932
|
|
37 1.2 1.2 8.4 8.4 1 1 1 0.05214137
|
|
38 2.2 1.2 8.2 10.2 1 1 1 -0.05211026
|
|
38 2.2 1.2 23.1 30.1 1 1 1 0.05208283
|
|
37 1.2 1.2 28.1 44.1 1 1 1 -0.05203045
|
|
37 1.2 1.2 24.1 30.1 1 1 1 -0.05188221
|
|
37 1.2 1.2 14.1 23.1 1 1 1 0.05184015
|
|
38 2.2 1.2 35.1 35.1 1 1 1 -0.05180833
|
|
37 1.2 1.2 18.2 23.2 1 1 1 0.05175710
|
|
37 1.2 1.2 5.2 6.2 1 1 1 0.05173784
|
|
38 2.2 1.2 8.2 22.2 1 1 1 -0.05170398
|
|
37 1.2 1.2 5.2 14.2 1 1 1 -0.05166775
|
|
38 2.2 1.2 5.2 13.2 1 1 1 0.05156455
|
|
38 2.2 1.2 23.1 29.1 1 1 1 -0.05138331
|
|
38 2.2 1.2 19.1 23.1 1 1 1 -0.05126008
|
|
37 1.2 1.2 10.2 10.2 1 1 1 0.05122148
|
|
38 2.2 1.2 17.1 32.1 1 1 1 -0.05117501
|
|
38 2.2 1.2 24.1 45.1 1 1 1 0.05111992
|
|
37 1.2 1.2 17.1 18.1 1 1 1 0.05111756
|
|
37 1.2 1.2 12.2 12.2 1 1 1 0.05102248
|
|
38 2.2 1.2 12.1 17.1 1 1 1 0.05099147
|
|
38 2.2 1.2 12.3 13.3 1 1 1 0.05097036
|
|
37 1.2 1.2 5.4 6.4 1 1 1 0.05079314
|
|
37 1.2 1.2 19.1 27.1 1 1 1 0.05066125
|
|
37 1.2 1.2 12.2 15.2 1 1 1 -0.05065316
|
|
37 1.2 1.2 8.2 18.2 1 1 1 0.05049127
|
|
37 1.2 1.2 37.1 43.1 1 1 1 -0.05047909
|
|
38 2.2 1.2 15.2 18.2 1 1 1 -0.05036635
|
|
37 1.2 1.2 25.1 29.1 1 1 1 -0.05013792
|
|
38 2.2 1.2 5.4 5.4 1 1 1 -0.05007210
|
|
38 2.2 1.2 14.1 14.1 1 1 1 -0.05000111
|
|
|
|
|
|
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 0.00152564 -0.00317300 0.58413274
|
|
Singles 0.03941832 -0.09502210 -0.20645938
|
|
Pairs 0.11569400 -0.44584039 -0.96870023
|
|
Total 1.15663795 -0.54403548 -0.59102688
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.76476153
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 154.09493171
|
|
One electron energy -396.25099748
|
|
Two electron energy 145.83451058
|
|
Virial quotient -1.00169283
|
|
Correlation energy -0.59102688
|
|
!RSPT2 STATE 1.1 Energy -154.355788409824
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.72155056
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.83387847
|
|
|
|
!RSPT expec <1.1|H|1.1> -154.293092964625
|
|
|
|
Correlation energy -0.61108817
|
|
!RSPT3 STATE 1.1 Energy -154.375849709591
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 940.00 500 700 610 900 950 970 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 * 23.52 8.05 2.56 12.79 0.01
|
|
REAL TIME * 26.60 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: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 10 conf 11 CSFs
|
|
N elec internal: 1713 conf 3182 CSFs
|
|
N-1 el internal: 1434 conf 4220 CSFs
|
|
N-2 el internal: 534 conf 2348 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: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 5 ( 1 3 0 1 )
|
|
Number of external orbitals: 259 ( 91 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.58383404
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.70D-01
|
|
Number of N-2 electron functions: 160
|
|
Number of N-1 electron functions: 4220
|
|
|
|
Number of internal configurations: 877
|
|
Number of singly external configurations: 232067
|
|
Number of doubly external configurations: 1357757
|
|
Total number of contracted configurations: 1590701
|
|
Total number of uncontracted configurations: 21375959
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53224009
|
|
Zeroth-order valence energy: -15.59224640
|
|
Zeroth-order total energy: -96.06378800
|
|
First-order energy: -57.52004605
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 551226 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 288383 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 1.04572776 -0.01371833 -153.59755237 -0.01371833 -0.51126306 0.46D-01 0.10D+00 0.10
|
|
2 1 1 1.15206363 -0.56971874 -154.15355278 -0.55600041 -0.00118645 0.13D-03 0.18D-03 0.24
|
|
3 1 1 1.15709651 -0.57201611 -154.15585015 -0.00229737 -0.00035039 0.20D-05 0.79D-06 0.38
|
|
4 1 1 1.15738303 -0.57210742 -154.15594147 -0.00009132 -0.00001799 0.36D-07 0.22D-07 0.52
|
|
5 1 1 1.15740282 -0.57211345 -154.15594749 -0.00000603 -0.00000312 0.14D-08 0.37D-09 0.66
|
|
6 1 1 1.15740490 -0.57211406 -154.15594811 -0.00000062 -0.00000029 0.46D-10 0.20D-10 0.79
|
|
7 1 1 1.15740521 -0.57211416 -154.15594820 -0.00000009 -0.00000005 0.21D-11 0.54D-12 0.93
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15740521 -0.52489259 -154.10872664
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00485148 0.00229665
|
|
Space S -0.10539674 0.04642356
|
|
Space P -0.41464438 0.10868500
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 11.8% 6.5%
|
|
P 1.1% 47.3% 15.1%
|
|
|
|
Initialization: 5.4%
|
|
Other: 9.7%
|
|
|
|
Total CPU: 0.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00229665 gnorms= 0.04642356 gnormp= 0.10868500 gnorm= 1.15740521
|
|
ecorri= -0.00485148 ecorrs= -0.10539674 ecorrp= -0.41464438 ecorr= -0.57211416
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2\02220 0.9722062
|
|
22222/20\2220 0.1402756
|
|
22222/\/\2220 0.1003459
|
|
22222/0\02222 -0.0985479
|
|
22222/\002222 -0.0695316
|
|
22222/0\22220 -0.0686452
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00229665 -0.00485148 0.56153826
|
|
Singles 0.04642356 -0.10539673 -0.22975735
|
|
Pairs 0.10868500 -0.41464436 -0.90389507
|
|
Total 1.15740521 -0.52489257 -0.57211416
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.58383404
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 153.65403635
|
|
One electron energy -392.16690974
|
|
Two electron energy 141.95026305
|
|
Virial quotient -1.00326651
|
|
Correlation energy -0.57211416
|
|
!RSPT2 STATE 1.2 Energy -154.155948199317
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.59613048
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.51511330
|
|
|
|
!RSPT expec <1.2|H|1.2> -154.096298871904
|
|
|
|
Correlation energy -0.59312948
|
|
!RSPT3 STATE 1.2 Energy -154.176963519856
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 940.00 500 700 610 900 950 970 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 MULTI INT RESTART
|
|
CPU TIMES * 29.12 5.60 8.05 2.56 12.79 0.01
|
|
REAL TIME * 32.47 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: 1 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 19 conf 19 CSFs
|
|
N elec internal: 2073 conf 3710 CSFs
|
|
N-1 el internal: 1974 conf 4904 CSFs
|
|
N-2 el internal: 915 conf 2669 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: 5 ( 1 3 0 1 )
|
|
Number of external orbitals: 259 ( 91 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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.76476153
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-06
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 4904
|
|
|
|
Number of internal configurations: 1021
|
|
Number of singly external configurations: 288719
|
|
Number of doubly external configurations: 1441676
|
|
Total number of contracted configurations: 1731416
|
|
Total number of uncontracted configurations: 24240552
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53224009
|
|
Zeroth-order valence energy: -7.81772917
|
|
Zeroth-order total energy: -88.28927077
|
|
First-order energy: -65.47549076
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 616057 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 271940 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 1.03982552 -0.01194766 -153.77670919 -0.01194766 -0.55293398 0.40D-01 0.12D+00 0.12
|
|
2 1 1 1.16040944 -0.58753976 -154.35230129 -0.57559210 0.00284215 0.30D-03 0.40D-03 0.29
|
|
3 1 1 1.15305048 -0.58685282 -154.35161436 0.00068694 -0.00081171 0.52D-05 0.32D-05 0.46
|
|
4 1 1 1.15352889 -0.58701194 -154.35177348 -0.00015912 0.00006680 0.73D-07 0.60D-07 0.64
|
|
5 1 1 1.15349805 -0.58700293 -154.35176447 0.00000901 -0.00001017 0.16D-08 0.96D-09 0.81
|
|
6 1 1 1.15350186 -0.58700407 -154.35176560 -0.00000113 0.00000112 0.30D-10 0.22D-10 0.98
|
|
7 1 1 1.15350150 -0.58700396 -154.35176549 0.00000011 -0.00000016 0.74D-12 0.47D-12 1.15
|
|
8 1 1 1.15350155 -0.58700397 -154.35176551 -0.00000002 0.00000002 0.17D-13 0.12D-13 1.33
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.15350155 -0.54095351 -154.30571504
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00310707 0.00145570
|
|
Space S -0.09264778 0.03682499
|
|
Space P -0.44519866 0.11522086
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 12.0% 5.3%
|
|
P 0.8% 48.1% 18.8%
|
|
|
|
Initialization: 3.8%
|
|
Other: 8.3%
|
|
|
|
Total CPU: 1.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00145570 gnorms= 0.03682499 gnormp= 0.11522086 gnorm= 1.15350155
|
|
ecorri= -0.00310707 ecorrs= -0.09264778 ecorrp= -0.44519866 ecorr= -0.58700397
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202202220 0.9618010
|
|
2222202022220 -0.1366807
|
|
222220/\02222 -0.1342082
|
|
2222200202222 -0.1044291
|
|
2222202/\2220 -0.0920451
|
|
222220/\22220 0.0875459
|
|
2222202002222 -0.0743412
|
|
|
|
TOO MANY PAIR COEFFICIENTS TO BE PRINTED. REST IGNORED
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
55 1.4 1.4 8.2 8.2 1 1 1 0.35057881
|
|
55 1.4 1.4 5.2 8.2 1 1 1 -0.22260448
|
|
38 2.2 1.2 8.2 8.2 1 1 1 -0.22204017
|
|
37 1.2 1.2 8.2 8.2 1 1 1 0.19975202
|
|
55 1.4 1.4 17.1 17.1 1 1 1 0.19402525
|
|
55 1.4 1.4 29.1 29.1 1 1 1 0.17697040
|
|
55 1.4 1.4 4.2 8.2 1 1 1 0.17500506
|
|
38 2.2 1.2 15.2 15.2 1 1 1 -0.16930817
|
|
38 2.2 1.2 8.2 15.2 1 1 1 -0.16421767
|
|
55 1.4 1.4 5.2 5.2 1 1 1 0.15752643
|
|
55 1.4 1.4 28.1 28.1 1 1 1 0.15312541
|
|
37 1.2 1.2 15.2 15.2 1 1 1 0.14949175
|
|
55 1.4 1.4 17.1 29.1 1 1 1 0.14915841
|
|
55 1.4 1.4 31.1 31.1 1 1 1 0.14611567
|
|
37 1.2 1.2 8.2 15.2 1 1 1 0.14607330
|
|
55 1.4 1.4 20.1 20.1 1 1 1 0.14341269
|
|
38 2.2 1.2 3.4 3.4 1 1 1 -0.14229098
|
|
40 2.2 2.2 8.2 8.2 1 1 1 0.14101496
|
|
38 2.2 1.2 11.2 11.2 1 1 1 -0.14056084
|
|
38 2.2 1.2 5.2 8.2 1 1 1 0.13992726
|
|
55 1.4 1.4 27.1 27.1 1 1 1 0.12872592
|
|
37 1.2 1.2 5.2 8.2 1 1 1 -0.12699710
|
|
37 1.2 1.2 3.4 3.4 1 1 1 0.12686708
|
|
38 2.2 1.2 17.1 17.1 1 1 1 -0.12401891
|
|
37 1.2 1.2 11.2 11.2 1 1 1 0.12353970
|
|
55 1.4 1.4 17.1 24.1 1 1 1 0.12286797
|
|
55 1.4 1.4 4.2 5.2 1 1 1 -0.12069951
|
|
55 1.4 1.4 4.2 11.2 1 1 1 -0.11721849
|
|
38 2.2 1.2 11.2 15.2 1 1 1 0.11656221
|
|
38 2.2 1.2 4.2 8.2 1 1 1 -0.11464904
|
|
55 1.4 1.4 4.2 4.2 1 1 1 0.11434894
|
|
38 2.2 1.2 29.1 29.1 1 1 1 -0.11269771
|
|
55 1.4 1.4 17.1 19.1 1 1 1 0.11227937
|
|
37 1.2 1.2 17.1 17.1 1 1 1 0.11034361
|
|
55 1.4 1.4 17.1 27.1 1 1 1 0.10786465
|
|
55 1.4 1.4 17.1 31.1 1 1 1 -0.10717400
|
|
55 1.4 1.4 20.1 23.1 1 1 1 -0.10536324
|
|
40 2.2 2.2 15.2 15.2 1 1 1 0.10516881
|
|
55 1.4 1.4 5.2 11.2 1 1 1 0.10346311
|
|
55 1.4 1.4 17.1 22.1 1 1 1 0.10316073
|
|
40 2.2 2.2 8.2 15.2 1 1 1 0.10259479
|
|
38 2.2 1.2 8.2 11.2 1 1 1 0.10240374
|
|
55 1.4 1.4 29.1 31.1 1 1 1 -0.10209647
|
|
55 1.4 1.4 24.1 29.1 1 1 1 0.10105561
|
|
37 1.2 1.2 11.2 15.2 1 1 1 -0.10055839
|
|
55 1.4 1.4 24.1 24.1 1 1 1 0.10045970
|
|
55 1.4 1.4 22.1 31.1 1 1 1 -0.10032834
|
|
37 1.2 1.2 29.1 29.1 1 1 1 0.10028028
|
|
55 1.4 1.4 6.2 8.2 1 1 1 -0.10024809
|
|
37 1.2 1.2 4.2 8.2 1 1 1 0.09950976
|
|
38 2.2 1.2 20.2 20.2 1 1 1 -0.09853938
|
|
55 1.4 1.4 20.1 28.1 1 1 1 0.09849484
|
|
38 2.2 1.2 5.2 5.2 1 1 1 -0.09803090
|
|
38 2.2 1.2 3.4 7.4 1 1 1 0.09728269
|
|
38 2.2 1.2 28.1 28.1 1 1 1 -0.09719921
|
|
55 1.4 1.4 19.1 19.1 1 1 1 0.09646972
|
|
55 1.4 1.4 37.1 37.1 1 1 1 0.09633530
|
|
55 1.4 1.4 19.1 29.1 1 1 1 0.09628973
|
|
55 1.4 1.4 22.1 29.1 1 1 1 0.09623922
|
|
55 1.4 1.4 17.1 37.1 1 1 1 -0.09591459
|
|
38 2.2 1.2 17.1 29.1 1 1 1 -0.09581112
|
|
55 1.4 1.4 23.1 23.1 1 1 1 0.09562114
|
|
38 2.2 1.2 5.2 15.2 1 1 1 0.09380395
|
|
38 2.2 1.2 3.4 6.4 1 1 1 -0.09380213
|
|
55 1.4 1.4 26.1 31.1 1 1 1 -0.09348120
|
|
55 1.4 1.4 43.1 43.1 1 1 1 0.09292120
|
|
38 2.2 1.2 31.1 31.1 1 1 1 -0.09279078
|
|
38 2.2 1.2 20.1 20.1 1 1 1 -0.09175820
|
|
55 1.4 1.4 22.1 22.1 1 1 1 0.09075494
|
|
40 2.2 2.2 5.2 8.2 1 1 1 -0.09048638
|
|
55 1.4 1.4 17.1 26.1 1 1 1 0.09044963
|
|
37 1.2 1.2 5.2 5.2 1 1 1 0.09010904
|
|
37 1.2 1.2 8.2 11.2 1 1 1 -0.08993247
|
|
40 2.2 2.2 3.4 3.4 1 1 1 0.08876149
|
|
40 2.2 2.2 11.2 11.2 1 1 1 0.08856444
|
|
37 1.2 1.2 20.2 20.2 1 1 1 0.08745990
|
|
55 1.4 1.4 26.1 26.1 1 1 1 0.08687279
|
|
37 1.2 1.2 3.4 7.4 1 1 1 -0.08622168
|
|
55 1.4 1.4 24.1 27.1 1 1 1 0.08588798
|
|
37 1.2 1.2 28.1 28.1 1 1 1 0.08581076
|
|
37 1.2 1.2 17.1 29.1 1 1 1 0.08468094
|
|
55 1.4 1.4 30.1 30.1 1 1 1 0.08461297
|
|
38 2.2 1.2 4.2 15.2 1 1 1 -0.08405680
|
|
37 1.2 1.2 5.2 15.2 1 1 1 -0.08388689
|
|
37 1.2 1.2 3.4 6.4 1 1 1 0.08334566
|
|
55 1.4 1.4 29.1 37.1 1 1 1 -0.08305537
|
|
38 2.2 1.2 27.1 27.1 1 1 1 -0.08278448
|
|
55 1.4 1.4 26.1 29.1 1 1 1 0.08237249
|
|
38 2.2 1.2 12.4 12.4 1 1 1 -0.08227093
|
|
37 1.2 1.2 31.1 31.1 1 1 1 0.08227046
|
|
55 1.4 1.4 19.1 24.1 1 1 1 0.08053505
|
|
38 2.2 1.2 10.4 10.4 1 1 1 -0.08045181
|
|
37 1.2 1.2 20.1 20.1 1 1 1 0.08015074
|
|
38 2.2 1.2 4.2 5.2 1 1 1 0.07965676
|
|
55 1.4 1.4 20.1 27.1 1 1 1 -0.07960399
|
|
38 2.2 1.2 11.2 13.2 1 1 1 0.07952919
|
|
55 1.4 1.4 18.1 29.1 1 1 1 0.07914099
|
|
38 2.2 1.2 17.1 24.1 1 1 1 -0.07907289
|
|
38 2.2 1.2 7.4 7.4 1 1 1 -0.07845408
|
|
55 1.4 1.4 20.1 29.1 1 1 1 -0.07813334
|
|
55 1.4 1.4 20.1 24.1 1 1 1 -0.07792787
|
|
40 2.2 2.2 17.1 17.1 1 1 1 0.07770286
|
|
55 1.4 1.4 17.1 25.1 1 1 1 -0.07753500
|
|
55 1.4 1.4 29.1 43.1 1 1 1 0.07655940
|
|
38 2.2 1.2 13.2 15.2 1 1 1 -0.07647269
|
|
55 1.4 1.4 31.1 37.1 1 1 1 0.07632307
|
|
38 2.2 1.2 8.2 14.2 1 1 1 -0.07623002
|
|
38 2.2 1.2 14.2 14.2 1 1 1 -0.07622023
|
|
55 1.4 1.4 7.2 8.2 1 1 1 0.07618522
|
|
55 1.4 1.4 28.1 31.1 1 1 1 -0.07603351
|
|
38 2.2 1.2 4.2 11.2 1 1 1 0.07525611
|
|
38 2.2 1.2 3.4 10.4 1 1 1 -0.07445200
|
|
55 1.4 1.4 14.1 20.1 1 1 1 -0.07427437
|
|
55 1.4 1.4 17.1 20.1 1 1 1 -0.07408132
|
|
55 1.4 1.4 19.1 30.1 1 1 1 -0.07357380
|
|
38 2.2 1.2 6.4 7.4 1 1 1 0.07355326
|
|
37 1.2 1.2 4.2 15.2 1 1 1 0.07242093
|
|
37 1.2 1.2 27.1 27.1 1 1 1 0.07218387
|
|
55 1.4 1.4 22.1 26.1 1 1 1 0.07211585
|
|
38 2.2 1.2 17.1 19.1 1 1 1 -0.07189389
|
|
55 1.4 1.4 24.1 37.1 1 1 1 -0.07159333
|
|
37 1.2 1.2 12.4 12.4 1 1 1 0.07121847
|
|
38 2.2 1.2 6.4 6.4 1 1 1 -0.07120370
|
|
38 2.2 1.2 4.2 4.2 1 1 1 -0.07080891
|
|
37 1.2 1.2 10.4 10.4 1 1 1 0.07073802
|
|
40 2.2 2.2 29.1 29.1 1 1 1 0.07068044
|
|
55 1.4 1.4 4.2 6.2 1 1 1 -0.07034122
|
|
37 1.2 1.2 17.1 24.1 1 1 1 0.07002670
|
|
40 2.2 2.2 11.2 15.2 1 1 1 -0.07000012
|
|
37 1.2 1.2 7.4 7.4 1 1 1 0.06983169
|
|
55 1.4 1.4 23.1 28.1 1 1 1 -0.06979535
|
|
55 1.4 1.4 5.2 6.2 1 1 1 0.06967528
|
|
38 2.2 1.2 17.1 27.1 1 1 1 -0.06944735
|
|
55 1.4 1.4 19.1 20.1 1 1 1 -0.06932436
|
|
38 2.2 1.2 17.1 31.1 1 1 1 0.06925651
|
|
55 1.4 1.4 17.1 45.1 1 1 1 -0.06918337
|
|
37 1.2 1.2 11.2 13.2 1 1 1 -0.06896391
|
|
37 1.2 1.2 8.2 14.2 1 1 1 0.06884061
|
|
55 1.4 1.4 44.1 44.1 1 1 1 0.06876933
|
|
55 1.4 1.4 17.1 30.1 1 1 1 -0.06867091
|
|
40 2.2 2.2 4.2 8.2 1 1 1 0.06864389
|
|
37 1.2 1.2 4.2 5.2 1 1 1 -0.06855992
|
|
55 1.4 1.4 20.1 30.1 1 1 1 0.06770257
|
|
55 1.4 1.4 17.1 18.1 1 1 1 0.06752579
|
|
38 2.2 1.2 20.1 23.1 1 1 1 0.06749822
|
|
55 1.4 1.4 26.1 28.1 1 1 1 0.06730572
|
|
38 2.2 1.2 8.2 13.2 1 1 1 -0.06727069
|
|
37 1.2 1.2 14.2 14.2 1 1 1 0.06693086
|
|
55 1.4 1.4 29.1 45.1 1 1 1 -0.06658319
|
|
38 2.2 1.2 5.2 11.2 1 1 1 -0.06652368
|
|
38 2.2 1.2 3.4 12.4 1 1 1 0.06635060
|
|
55 1.4 1.4 27.1 37.1 1 1 1 -0.06632223
|
|
55 1.4 1.4 24.1 30.1 1 1 1 -0.06618591
|
|
38 2.2 1.2 29.1 31.1 1 1 1 0.06606558
|
|
37 1.2 1.2 4.2 11.2 1 1 1 -0.06588806
|
|
38 2.2 1.2 6.2 11.2 1 1 1 -0.06584330
|
|
38 2.2 1.2 17.1 22.1 1 1 1 -0.06577779
|
|
55 1.4 1.4 14.1 23.1 1 1 1 0.06577474
|
|
37 1.2 1.2 3.4 10.4 1 1 1 0.06575050
|
|
38 2.2 1.2 10.4 12.4 1 1 1 0.06566182
|
|
55 1.4 1.4 45.1 45.1 1 1 1 0.06554652
|
|
38 2.2 1.2 6.2 8.2 1 1 1 0.06546562
|
|
55 1.4 1.4 17.1 43.1 1 1 1 0.06540822
|
|
38 2.2 1.2 22.1 31.1 1 1 1 0.06534140
|
|
38 2.2 1.2 24.1 29.1 1 1 1 -0.06503790
|
|
55 1.4 1.4 10.2 10.2 1 1 1 0.06479001
|
|
55 1.4 1.4 20.1 44.1 1 1 1 -0.06478666
|
|
40 2.2 2.2 5.2 5.2 1 1 1 0.06478280
|
|
55 1.4 1.4 43.1 45.1 1 1 1 -0.06470094
|
|
37 1.2 1.2 4.2 4.2 1 1 1 0.06468464
|
|
37 1.2 1.2 6.4 7.4 1 1 1 -0.06460218
|
|
55 1.4 1.4 28.1 44.1 1 1 1 -0.06453730
|
|
37 1.2 1.2 13.2 15.2 1 1 1 0.06418676
|
|
55 1.4 1.4 19.1 27.1 1 1 1 0.06388959
|
|
37 1.2 1.2 17.1 19.1 1 1 1 0.06385159
|
|
55 1.4 1.4 25.1 29.1 1 1 1 -0.06380187
|
|
38 2.2 1.2 24.1 24.1 1 1 1 -0.06372995
|
|
38 2.2 1.2 20.1 28.1 1 1 1 -0.06370132
|
|
37 1.2 1.2 6.4 6.4 1 1 1 0.06355706
|
|
55 1.4 1.4 13.1 20.1 1 1 1 -0.06336625
|
|
40 2.2 2.2 8.2 11.2 1 1 1 -0.06321829
|
|
55 1.4 1.4 8.2 10.2 1 1 1 0.06268724
|
|
55 1.4 1.4 6.2 6.2 1 1 1 0.06256627
|
|
55 1.4 1.4 37.1 43.1 1 1 1 -0.06234670
|
|
40 2.2 2.2 20.2 20.2 1 1 1 0.06209863
|
|
38 2.2 1.2 17.1 37.1 1 1 1 0.06205318
|
|
38 2.2 1.2 7.4 12.4 1 1 1 -0.06202415
|
|
38 2.2 1.2 22.1 29.1 1 1 1 -0.06200231
|
|
38 2.2 1.2 19.1 29.1 1 1 1 -0.06189308
|
|
38 2.2 1.2 37.1 37.1 1 1 1 -0.06176094
|
|
37 1.2 1.2 17.1 31.1 1 1 1 -0.06171153
|
|
40 2.2 2.2 28.1 28.1 1 1 1 0.06167904
|
|
55 1.4 1.4 37.1 45.1 1 1 1 0.06151173
|
|
55 1.4 1.4 24.1 25.1 1 1 1 -0.06130609
|
|
55 1.4 1.4 13.1 29.1 1 1 1 0.06125286
|
|
55 1.4 1.4 13.1 19.1 1 1 1 0.06116877
|
|
38 2.2 1.2 26.1 31.1 1 1 1 0.06111720
|
|
37 1.2 1.2 17.1 27.1 1 1 1 0.06104205
|
|
38 2.2 1.2 6.4 12.4 1 1 1 0.06102036
|
|
38 2.2 1.2 6.2 15.2 1 1 1 0.06094845
|
|
38 2.2 1.2 19.1 19.1 1 1 1 -0.06088708
|
|
55 1.4 1.4 18.1 18.1 1 1 1 0.06078918
|
|
38 2.2 1.2 43.1 43.1 1 1 1 -0.06039695
|
|
38 2.2 1.2 23.1 23.1 1 1 1 -0.06029843
|
|
40 2.2 2.2 3.4 7.4 1 1 1 -0.05997438
|
|
55 1.4 1.4 27.1 29.1 1 1 1 0.05969541
|
|
38 2.2 1.2 18.2 18.2 1 1 1 -0.05958528
|
|
40 2.2 2.2 5.2 15.2 1 1 1 -0.05941571
|
|
40 2.2 2.2 17.1 29.1 1 1 1 0.05941275
|
|
38 2.2 1.2 6.4 10.4 1 1 1 -0.05926895
|
|
55 1.4 1.4 29.1 36.1 1 1 1 0.05926008
|
|
38 2.2 1.2 7.4 10.4 1 1 1 0.05898853
|
|
37 1.2 1.2 17.1 22.1 1 1 1 0.05881946
|
|
37 1.2 1.2 20.1 23.1 1 1 1 -0.05880808
|
|
37 1.2 1.2 5.2 11.2 1 1 1 0.05868982
|
|
40 2.2 2.2 20.1 20.1 1 1 1 0.05854260
|
|
37 1.2 1.2 29.1 31.1 1 1 1 -0.05850086
|
|
40 2.2 2.2 3.4 6.4 1 1 1 0.05835659
|
|
55 1.4 1.4 14.1 14.1 1 1 1 0.05825734
|
|
37 1.2 1.2 3.4 12.4 1 1 1 -0.05812367
|
|
40 2.2 2.2 31.1 31.1 1 1 1 0.05809598
|
|
55 1.4 1.4 23.1 30.1 1 1 1 -0.05804994
|
|
38 2.2 1.2 17.1 26.1 1 1 1 -0.05779633
|
|
37 1.2 1.2 24.1 29.1 1 1 1 0.05778951
|
|
55 1.4 1.4 12.1 17.1 1 1 1 -0.05776394
|
|
55 1.4 1.4 17.1 32.1 1 1 1 0.05762503
|
|
55 1.4 1.4 19.1 23.1 1 1 1 0.05740065
|
|
38 2.2 1.2 22.1 22.1 1 1 1 -0.05731553
|
|
37 1.2 1.2 22.1 31.1 1 1 1 -0.05722050
|
|
55 1.4 1.4 27.1 35.1 1 1 1 -0.05716760
|
|
55 1.4 1.4 19.1 22.1 1 1 1 0.05713341
|
|
37 1.2 1.2 6.2 11.2 1 1 1 0.05711307
|
|
55 1.4 1.4 29.1 30.1 1 1 1 -0.05706978
|
|
37 1.2 1.2 24.1 24.1 1 1 1 0.05698217
|
|
37 1.2 1.2 10.4 12.4 1 1 1 -0.05687549
|
|
55 1.4 1.4 13.1 17.1 1 1 1 0.05672194
|
|
37 1.2 1.2 6.2 8.2 1 1 1 -0.05671030
|
|
55 1.4 1.4 22.1 28.1 1 1 1 0.05669712
|
|
38 2.2 1.2 12.3 12.3 1 1 1 -0.05644913
|
|
55 1.4 1.4 52.1 52.1 1 1 1 0.05639303
|
|
55 1.4 1.4 18.1 19.1 1 1 1 0.05635907
|
|
55 1.4 1.4 35.1 35.1 1 1 1 0.05632200
|
|
55 1.4 1.4 27.1 30.1 1 1 1 -0.05630117
|
|
55 1.4 1.4 22.1 24.1 1 1 1 0.05614770
|
|
37 1.2 1.2 8.2 13.2 1 1 1 0.05612520
|
|
55 1.4 1.4 27.1 45.1 1 1 1 -0.05605551
|
|
55 1.4 1.4 31.1 43.1 1 1 1 -0.05591815
|
|
55 1.4 1.4 22.1 37.1 1 1 1 -0.05586610
|
|
55 1.4 1.4 24.1 45.1 1 1 1 -0.05577687
|
|
55 1.4 1.4 23.1 29.1 1 1 1 0.05544378
|
|
38 2.2 1.2 24.1 27.1 1 1 1 -0.05533815
|
|
38 2.2 1.2 26.1 26.1 1 1 1 -0.05532887
|
|
55 1.4 1.4 29.1 32.1 1 1 1 0.05510818
|
|
38 2.2 1.2 13.2 13.2 1 1 1 -0.05496706
|
|
37 1.2 1.2 19.1 19.1 1 1 1 0.05491427
|
|
55 1.4 1.4 26.1 37.1 1 1 1 -0.05475572
|
|
37 1.2 1.2 19.1 29.1 1 1 1 0.05472029
|
|
37 1.2 1.2 37.1 37.1 1 1 1 0.05471983
|
|
37 1.2 1.2 17.1 37.1 1 1 1 -0.05466330
|
|
37 1.2 1.2 20.1 28.1 1 1 1 0.05465313
|
|
37 1.2 1.2 22.1 29.1 1 1 1 0.05458981
|
|
55 1.4 1.4 24.1 31.1 1 1 1 -0.05455892
|
|
55 1.4 1.4 13.1 23.1 1 1 1 0.05437705
|
|
37 1.2 1.2 7.4 12.4 1 1 1 0.05424584
|
|
55 1.4 1.4 19.1 25.1 1 1 1 -0.05397058
|
|
55 1.4 1.4 19.1 37.1 1 1 1 -0.05383918
|
|
55 1.4 1.4 13.1 13.1 1 1 1 0.05373684
|
|
55 1.4 1.4 31.1 47.1 1 1 1 0.05371929
|
|
38 2.2 1.2 29.1 37.1 1 1 1 0.05369240
|
|
37 1.2 1.2 23.1 23.1 1 1 1 0.05343285
|
|
37 1.2 1.2 6.4 12.4 1 1 1 -0.05327260
|
|
38 2.2 1.2 10.4 14.4 1 1 1 -0.05307701
|
|
37 1.2 1.2 26.1 31.1 1 1 1 -0.05304928
|
|
55 1.4 1.4 25.1 27.1 1 1 1 -0.05283884
|
|
38 2.2 1.2 26.1 29.1 1 1 1 -0.05266948
|
|
37 1.2 1.2 6.2 15.2 1 1 1 -0.05259459
|
|
38 2.2 1.2 19.1 24.1 1 1 1 -0.05240083
|
|
37 1.2 1.2 18.2 18.2 1 1 1 0.05209849
|
|
37 1.2 1.2 43.1 43.1 1 1 1 0.05204673
|
|
38 2.2 1.2 12.4 14.4 1 1 1 0.05196126
|
|
37 1.2 1.2 7.4 10.4 1 1 1 -0.05188868
|
|
37 1.2 1.2 6.4 10.4 1 1 1 0.05187749
|
|
37 1.2 1.2 12.3 12.3 1 1 1 0.05186989
|
|
55 1.4 1.4 25.1 37.1 1 1 1 0.05178660
|
|
37 1.2 1.2 13.2 13.2 1 1 1 0.05169122
|
|
37 1.2 1.2 22.1 22.1 1 1 1 0.05168922
|
|
40 2.2 2.2 27.1 27.1 1 1 1 0.05156625
|
|
37 1.2 1.2 17.1 26.1 1 1 1 0.05154013
|
|
55 1.4 1.4 23.1 44.1 1 1 1 0.05142945
|
|
38 2.2 1.2 7.2 8.2 1 1 1 -0.05140859
|
|
38 2.2 1.2 30.1 30.1 1 1 1 -0.05140594
|
|
55 1.4 1.4 20.1 34.1 1 1 1 -0.05122962
|
|
38 2.2 1.2 20.1 27.1 1 1 1 0.05121981
|
|
38 2.2 1.2 3.4 5.4 1 1 1 -0.05116030
|
|
38 2.2 1.2 20.1 29.1 1 1 1 0.05101889
|
|
38 2.2 1.2 8.2 12.2 1 1 1 0.05091779
|
|
38 2.2 1.2 25.2 25.2 1 1 1 -0.05064036
|
|
38 2.2 1.2 15.2 23.2 1 1 1 -0.05047198
|
|
38 2.2 1.2 20.1 24.1 1 1 1 0.05011417
|
|
38 2.2 1.2 28.1 31.1 1 1 1 0.05009152
|
|
|
|
|
|
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 0.00145570 -0.00310707 0.58026082
|
|
Singles 0.03682499 -0.09264778 -0.20106946
|
|
Pairs 0.11522086 -0.44519865 -0.96619534
|
|
Total 1.15350155 -0.54095351 -0.58700397
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.76476153
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 154.13477473
|
|
One electron energy -396.35173178
|
|
Two electron energy 145.93926779
|
|
Virial quotient -1.00140780
|
|
Correlation energy -0.58700397
|
|
!RSPT2 STATE 1.1 Energy -154.351765508976
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.73092223
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.85769732
|
|
|
|
!RSPT expec <1.1|H|1.1> -154.294087759278
|
|
|
|
Correlation energy -0.61057862
|
|
!RSPT3 STATE 1.1 Energy -154.375340151426
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 940.00 500 700 610 900 950 970 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 * 35.68 6.56 5.60 8.05 2.56 12.79 0.01
|
|
REAL TIME * 39.33 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: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 10 conf 11 CSFs
|
|
N elec internal: 1713 conf 3182 CSFs
|
|
N-1 el internal: 1434 conf 4220 CSFs
|
|
N-2 el internal: 534 conf 2348 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: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 5 ( 1 3 0 1 )
|
|
Number of external orbitals: 259 ( 91 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.58383404
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.70D-01
|
|
Number of N-2 electron functions: 160
|
|
Number of N-1 electron functions: 4220
|
|
|
|
Number of internal configurations: 877
|
|
Number of singly external configurations: 232067
|
|
Number of doubly external configurations: 1357757
|
|
Total number of contracted configurations: 1590701
|
|
Total number of uncontracted configurations: 21375959
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53224009
|
|
Zeroth-order valence energy: -10.87282807
|
|
Zeroth-order total energy: -91.34436967
|
|
First-order energy: -62.23946437
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 551226 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 288383 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 1.04039627 -0.01211888 -153.59595293 -0.01211888 -0.50462299 0.40D-01 0.10D+00 0.11
|
|
2 1 1 1.14486755 -0.56080424 -154.14463829 -0.54868536 -0.00115841 0.90D-04 0.17D-03 0.25
|
|
3 1 1 1.14976523 -0.56300237 -154.14683641 -0.00219812 -0.00031584 0.11D-05 0.59D-06 0.39
|
|
4 1 1 1.15002311 -0.56308387 -154.14691792 -0.00008151 -0.00001625 0.10D-07 0.91D-08 0.53
|
|
5 1 1 1.15003799 -0.56308839 -154.14692243 -0.00000452 -0.00000245 0.21D-09 0.99D-10 0.67
|
|
6 1 1 1.15003927 -0.56308876 -154.14692281 -0.00000037 -0.00000022 0.31D-11 0.23D-11 0.81
|
|
7 1 1 1.15003940 -0.56308880 -154.14692285 -0.00000004 -0.00000003 0.79D-13 0.37D-13 0.95
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15003940 -0.51807698 -154.10191103
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00469742 0.00212836
|
|
Space S -0.10087123 0.04114233
|
|
Space P -0.41250833 0.10676871
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 13.7% 4.2%
|
|
P 1.1% 47.4% 15.8%
|
|
|
|
Initialization: 6.3%
|
|
Other: 8.4%
|
|
|
|
Total CPU: 0.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00212836 gnorms= 0.04114233 gnormp= 0.10676871 gnorm= 1.15003940
|
|
ecorri= -0.00469742 ecorrs= -0.10087123 ecorrp= -0.41250833 ecorr= -0.56308880
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2\02220 0.9722062
|
|
22222/20\2220 0.1402756
|
|
22222/\/\2220 0.1003459
|
|
22222/0\02222 -0.0985479
|
|
22222/\002222 -0.0695316
|
|
22222/0\22220 -0.0686452
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00212836 -0.00469742 0.55287770
|
|
Singles 0.04114233 -0.10087123 -0.21927035
|
|
Pairs 0.10676871 -0.41250832 -0.89669615
|
|
Total 1.15003940 -0.51807697 -0.56308880
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.58383404
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 153.60955552
|
|
One electron energy -392.08226413
|
|
Two electron energy 141.87464280
|
|
Virial quotient -1.00349827
|
|
Correlation energy -0.56308880
|
|
!RSPT2 STATE 1.2 Energy -154.146922846243
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.59966605
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.52409924
|
|
|
|
!RSPT expec <1.2|H|1.2> -154.097537896437
|
|
|
|
Correlation energy -0.59077967
|
|
!RSPT3 STATE 1.2 Energy -154.174613719119
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 940.00 500 700 610 900 950 970 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 * 41.28 5.60 6.56 5.60 8.05 2.56 12.79 0.01
|
|
REAL TIME * 45.20 SEC
|
|
DISK USED * 3.11 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -154.174613719119
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-154.17461372 -154.37534015 -154.17696352 -154.37584971 -153.58383404
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|