1272 lines
55 KiB
Plaintext
1272 lines
55 KiB
Plaintext
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Working directory : /state/partition1/1197177/molpro.YIPN9GNAqG/
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Global scratch directory : /state/partition1/1197177/molpro.YIPN9GNAqG/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197177/molpro.YIPN9GNAqG/
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id : irsamc
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Nodes nprocs
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compute-13-1.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag, triplet 1Ag calculation
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memory,2000,m
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file,2,buta_sa2cas10_avtz_3ag.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 1.14656244 0.00000000 0.75468820
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C -1.14656244 0.00000000 -0.75468820
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C 3.48132647 0.00000000 -0.22482805
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C -3.48132647 0.00000000 0.22482805
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H 0.90770978 0.00000000 2.78883925
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H -0.90770978 0.00000000 -2.78883925
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H 3.77525814 0.00000000 -2.24895470
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H -3.77525814 0.00000000 2.24895470
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H 5.13664967 0.00000000 0.96861890
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H -5.13664967 0.00000000 -0.96861890}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,2,8,2
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closed,5,0,5,0
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wf,30,1,0
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wf,30,1,2
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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,30,1,0}
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{RS3,shift=0.3
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wf,30,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag, triplet 1Ag calculatio
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64 bit serial version DATE: 01-Feb-22 TIME: 14:03:16
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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 buta_sa2cas10_avtz_3ag.wfu assigned. Implementation=df Size= 25.96 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 = 30.00000000
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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 = 0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.32010358
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_LUMO = 2.20000000
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_ELUMO = 0.11905432
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_ENERGC = -155.42157486
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_ENERGY = -155.42858572
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 103.88781019
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2143.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 20-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/BUTADIENE/molpro.xml
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_PGROUP = C2h
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_TIME = 14:36:51
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.02
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REAL TIME * 0.19 SEC
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DISK USED * 37.45 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 C2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 1.146562440 0.000000000 0.754688200
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2 C 6.00 -1.146562440 0.000000000 -0.754688200
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3 C 6.00 3.481326470 0.000000000 -0.224828050
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4 C 6.00 -3.481326470 0.000000000 0.224828050
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5 H 1.00 0.907709780 0.000000000 2.788839250
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6 H 1.00 -0.907709780 0.000000000 -2.788839250
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7 H 1.00 3.775258140 0.000000000 -2.248954700
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8 H 1.00 -3.775258140 0.000000000 2.248954700
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9 H 1.00 5.136649670 0.000000000 0.968618900
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10 H 1.00 -5.136649670 0.000000000 -0.968618900
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Bond lengths in Bohr (Angstrom)
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1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238
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( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730)
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3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736
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( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974)
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Bond angles
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1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604
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2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604
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3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854
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NUCLEAR CHARGE: 30
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NUMBER OF PRIMITIVE AOS: 430
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NUMBER OF SYMMETRY AOS: 382
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NUMBER OF CONTRACTIONS: 322 ( 108Ag + 53Au + 108Bu + 53Bg )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg )
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NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg )
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NUCLEAR REPULSION ENERGY 103.88781019
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Eigenvalues of metric
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1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03
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2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01
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3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03
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4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-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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2148.794 MB (compressed) written to integral file ( 64.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288
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Memory used in sort: 32.55 MW
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SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.50 SEC, REAL TIME: 8.92 SEC
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SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.49 SEC, REAL TIME: 5.62 SEC
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FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 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 1798.76 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 29.25 29.13 0.02
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REAL TIME * 34.64 SEC
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DISK USED * 5.94 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: 10 ( 5 0 5 0 )
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Number of active orbitals: 10 ( 3 2 3 2 )
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Number of external orbitals: 302 ( 100 51 100 51 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 4936 (15912 determinants, 63504 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 7360 (10976 determinants, 44100 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1)
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Wavefunction dump at record 2142.2
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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: 1834 ( 30 closed/active, 1000 closed/virtual, 0 active/active, 804 active/virtual )
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Total number of variables: 28722
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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 15 39 0 -155.00144437 -155.00144437 -0.00000000 0.00002150 0.00000000 0.00000001 0.13E-07 4.16
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.60E-08)
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Final energy: -155.00144437
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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 0.81564 3 1 s 0.58004
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2.1 2.00000 0.00000 1 1 s -0.57965 3 1 s 0.81512
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3.1 2.00000 0.00000 3 2 s 0.64808 3 1 px 0.31545 7 1 s 0.48233 9 1 s 0.50510
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9 3 s -0.28003
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4.1 2.00000 0.00000 1 2 s 0.44976 1 1 pz 0.49430 5 1 s 0.76989
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5.1 2.00000 0.00000 3 1 px 0.26168 3 1 pz 0.58524 7 1 s -0.58906 7 3 s 0.28243
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9 1 s 0.62621 9 3 s -0.29393
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6.1 1.00000 0.00000 1 2 s -0.73495 1 4 s 0.35472 1 1 pz 0.50666 3 2 s -0.26939
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3 1 px 0.37172
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7.1 1.00000 0.00000 1 1 px 0.86639 3 2 s 0.37020 3 1 px -0.46596
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8.1 1.00000 0.00000 1 2 s 0.96161 1 4 s 0.85645 1 5 s 0.59532 1 1 px 1.23562
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1 1 pz -0.48673 1 3 pz -0.29644 3 2 s -0.94038 3 5 s -0.51396
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3 1 px 1.00810 3 1 pz -0.43230 3 2 px 0.37549 3 3 px 0.37517
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5 2 s 0.31823 7 3 s -0.42302 9 2 s -0.40606
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1.2 1.00000 0.00000 1 1 py 0.66660 3 1 py 0.49594
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2.2 1.00000 0.00000 1 1 py -0.65093 3 1 py 0.81723
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1.3 2.00000 0.00000 1 1 s 0.68247 3 1 s 0.73160
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2.3 2.00000 0.00000 1 1 s -0.73116 3 1 s 0.68268
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3.3 2.00000 0.00000 3 2 s 0.68116 3 1 px 0.31721 7 1 s 0.49159 9 1 s 0.52533
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4.3 2.00000 0.00000 1 2 s 0.45918 1 1 pz 0.48859 5 1 s 0.69649 5 3 s -0.29779
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7 1 s -0.25104
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5.3 2.00000 0.00000 3 1 pz 0.58150 5 1 s -0.32517 7 1 s -0.58799 7 3 s 0.25260
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9 1 s 0.59901 9 3 s -0.29390
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6.3 1.00000 0.00000 1 2 s 0.53060 1 1 px 0.48860 1 1 pz -0.28241 1 3 px -0.34926
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3 2 s 0.38690 3 1 px -0.55064
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7.3 1.00000 0.00000 1 2 s 1.46987 1 4 s 0.90071 1 5 s -0.69431 1 1 px -0.54340
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1 1 pz -0.95081 1 2 pz -0.28496 1 3 pz -0.85121 1 2 d1+ 0.27441
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3 2 s -0.53541 3 4 s 0.41481 3 5 s 0.91258 3 1 px 0.61616
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3 3 px 0.54273 5 2 s 0.56760 5 3 s 1.23482 5 3 pz -0.28034
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9 2 s -0.34382 9 3 s -0.90412
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8.3 1.00000 0.00000 1 4 s -1.05737 1 5 s -0.35986 1 1 px 1.70358 1 2 px 0.64303
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1 3 px 0.57443 1 3 pz 0.55920 1 2 d1+ -0.54598 1 3 d1+ -0.45562
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3 2 s -0.75594 3 4 s -0.44952 3 5 s -0.30293 3 1 px 0.84818
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3 1 pz -0.36917 3 2 px 0.34760 3 3 pz -0.42922 3 2 d0 0.30798
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3 3 d0 0.25434 5 3 s -0.84706 7 2 s -0.38668 7 3 s -1.14789
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9 3 s 0.74380
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1.4 1.00000 0.00000 1 1 py 0.51538 3 1 py 0.69875
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2.4 1.00000 0.00000 1 1 py 0.96357 3 1 py -0.63580
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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220 20 200 20 0.94496805
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220 22 200 00 -0.16630838
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220 ba 200 ab -0.09298010
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220 ab 200 ba -0.09298010
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220 02 200 20 -0.07452261
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220 bb 200 aa 0.07057335
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220 aa 200 bb 0.07057335
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220 00 200 22 -0.06880071
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220 20 200 02 -0.06235179
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Energy: -155.10286188
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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220 aa 200 20 0.72494453
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220 20 200 aa -0.63067845
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220 02 200 aa 0.12100805
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220 aa 200 02 -0.11402369
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220 aa 200 ab 0.06683790
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220 ab 200 aa -0.06683645
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220 aa 200 ba -0.06334959
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220 ba 200 aa 0.06334814
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Energy: -154.90002686
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -155.102861876799
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Nuclear energy 103.88781019
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Kinetic energy 155.08534281
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One electron energy -413.40553614
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Two electron energy 154.41486407
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Virial ratio 2.00011296
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!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -154.900026855054
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.57040806
|
|
One electron energy -413.25358053
|
|
Two electron energy 154.46574348
|
|
Virial ratio 1.99569082
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.20951 1 1 s 0.71791 3 1 s 0.69735
|
|
2.1 2.00000 -11.20798 1 1 s -0.69704 3 1 s 0.71734
|
|
3.1 2.00000 -0.83502 3 2 s 0.64808 3 1 px 0.31531 7 1 s 0.48266 9 1 s 0.50478
|
|
9 3 s -0.27987
|
|
4.1 2.00000 -0.69635 1 2 s 0.44975 1 1 pz 0.49428 5 1 s 0.76984
|
|
5.1 2.00000 -0.56992 3 1 px 0.26185 3 1 pz 0.58513 7 1 s -0.58873 7 3 s 0.28231
|
|
9 1 s 0.62649 9 3 s -0.29407
|
|
6.1 1.98570 -0.85498 1 2 s -0.73516 1 4 s 0.35456 1 1 pz 0.50641 3 2 s -0.27009
|
|
3 1 px 0.37273
|
|
7.1 1.98049 -0.60282 1 1 px 0.86612 3 2 s 0.36953 3 1 px -0.46493
|
|
8.1 0.01518 1.01375 1 2 s 0.96102 1 4 s 0.85667 1 5 s 0.59537 1 1 px 1.23598
|
|
1 1 pz -0.48630 1 3 pz -0.29647 3 2 s -0.94044 3 5 s -0.51399
|
|
3 1 px 1.00820 3 1 pz -0.43235 3 2 px 0.37548 3 3 px 0.37512
|
|
5 2 s 0.31823 7 3 s -0.42306 9 2 s -0.40605
|
|
1.2 1.66487 -0.38778 1 1 py 0.66499 3 1 py 0.49795
|
|
2.2 0.35942 0.09569 1 1 py -0.65257 3 1 py 0.81601
|
|
1.3 2.00000 -11.20927 1 1 s 0.57080 3 1 s 0.82177
|
|
2.3 2.00000 -11.20758 1 1 s -0.82131 3 1 s 0.57094
|
|
3.3 2.00000 -0.82951 3 2 s 0.68132 3 1 px 0.31717 7 1 s 0.49191 9 1 s 0.52525
|
|
4.3 2.00000 -0.73734 1 2 s 0.45947 1 1 pz 0.48885 5 1 s 0.69694 5 3 s -0.29799
|
|
5.3 2.00000 -0.54992 3 1 pz 0.58171 5 1 s -0.32456 7 1 s -0.58824 7 3 s 0.25280
|
|
9 1 s 0.59905 9 3 s -0.29394
|
|
6.3 1.98449 -0.79400 1 2 s 0.53135 1 1 px 0.48901 1 1 pz -0.28281 1 3 px -0.34909
|
|
3 2 s 0.38636 3 1 px -0.55002
|
|
7.3 0.01981 0.78128 1 2 s 1.47114 1 4 s 0.89073 1 5 s -0.69775 1 1 px -0.52747
|
|
1 1 pz -0.94964 1 2 pz -0.28425 1 3 pz -0.84592 1 2 d1+ 0.26922
|
|
3 2 s -0.54273 3 4 s 0.41053 3 5 s 0.90977 3 1 px 0.62443
|
|
3 3 px 0.54372 5 2 s 0.56677 5 3 s 1.22680 5 3 pz -0.27853
|
|
9 2 s -0.34339 9 3 s -0.89715
|
|
8.3 0.01434 0.98676 1 4 s -1.06580 1 5 s -0.35332 1 1 px 1.70846 1 2 px 0.64517
|
|
1 3 px 0.57547 1 3 pz 0.56720 1 2 d1+ -0.54855 1 3 d1+ -0.45717
|
|
3 2 s -0.75099 3 4 s -0.45342 3 5 s -0.31148 3 1 px 0.84252
|
|
3 1 pz -0.36724 3 2 px 0.34714 3 3 pz -0.42967 3 2 d0 0.30835
|
|
3 3 d0 0.25322 5 3 s -0.85867 7 2 s -0.38591 7 3 s -1.14586
|
|
9 3 s 0.75223
|
|
1.4 1.70888 -0.28076 1 1 py 0.51736 3 1 py 0.69744
|
|
2.4 0.26681 0.24386 1 1 py 0.96251 3 1 py -0.63723
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1 (Singlet)
|
|
=======================================
|
|
|
|
220 20 200 20 0.94498159
|
|
220 22 200 00 -0.16630708
|
|
220 ba 200 ab -0.09294457
|
|
220 ab 200 ba -0.09294457
|
|
220 02 200 20 -0.07454021
|
|
220 bb 200 aa 0.07057312
|
|
220 aa 200 bb 0.07057312
|
|
220 00 200 22 -0.06880085
|
|
220 20 200 02 -0.06239627
|
|
|
|
Energy: -155.10286188
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
220 aa 200 20 0.72522324
|
|
220 20 200 aa -0.63098328
|
|
220 02 200 aa 0.12132156
|
|
220 aa 200 02 -0.11428915
|
|
220 aa 200 ab 0.06509010
|
|
220 ab 200 aa -0.06500337
|
|
220 aa 200 ba -0.06160165
|
|
220 ba 200 aa 0.06151492
|
|
|
|
Energy: -154.90002686
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 36.51 7.25 29.13 0.02
|
|
REAL TIME * 42.53 SEC
|
|
DISK USED * 5.94 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: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2286 conf 4936 CSFs
|
|
N elec internal: 201118 conf 788634 CSFs
|
|
N-1 el internal: 232630 conf 1593756 CSFs
|
|
N-2 el internal: 103503 conf 1077810 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
|
Number of active orbitals: 10 ( 3 2 3 2 )
|
|
Number of external orbitals: 302 ( 100 51 100 51 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.77 sec, npass= 1 Memory used: 4.01 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -155.10286188
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 1593756
|
|
|
|
Number of internal configurations: 197716
|
|
Number of singly external configurations: 120835532
|
|
Number of doubly external configurations: 2997776
|
|
Total number of contracted configurations: 124031024
|
|
Total number of uncontracted configurations:13120673052
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.20D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99182172
|
|
Zeroth-order valence energy: -14.25347721
|
|
Zeroth-order total energy: -87.35748874
|
|
First-order energy: -67.74537314
|
|
|
|
Diagonal Coupling coefficients finished. Storage:72180441 words, CPU-Time: 6.63 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 6242875 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 1.03730291 -0.01119087 -155.11405275 -0.01119087 -0.48840612 0.37D-01 0.96D-01 50.70
|
|
2 1 1 1.13616197 -0.53680459 -155.63966647 -0.52561372 -0.00240125 0.42D-03 0.31D-03 145.02
|
|
3 1 1 1.13813576 -0.53997393 -155.64283580 -0.00316933 -0.00165252 0.15D-04 0.58D-05 239.01
|
|
4 1 1 1.13859814 -0.54018245 -155.64304433 -0.00020852 -0.00005521 0.48D-06 0.26D-06 333.00
|
|
5 1 1 1.13867549 -0.54020830 -155.64307017 -0.00002585 -0.00004345 0.23D-07 0.10D-07 426.68
|
|
6 1 1 1.13869002 -0.54021273 -155.64307461 -0.00000444 -0.00000255 0.12D-08 0.53D-09 520.41
|
|
7 1 1 1.13869315 -0.54021372 -155.64307559 -0.00000098 -0.00000156 0.68D-10 0.29D-10 614.43
|
|
8 1 1 1.13869376 -0.54021386 -155.64307573 -0.00000014 -0.00000013 0.44D-11 0.17D-11 707.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.13869376 -0.49860573 -155.60146761
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00545724 0.00248423
|
|
Space S -0.11405050 0.03947105
|
|
Space P -0.37909799 0.09673848
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.2%
|
|
S 15.1% 16.7%
|
|
P 0.1% 60.2% 0.1%
|
|
|
|
Initialization: 1.8%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 707.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00248423 gnorms= 0.03947105 gnormp= 0.09673848 gnorm= 1.13869376
|
|
ecorri= -0.00545724 ecorrs= -0.11405050 ecorrp= -0.37909799 ecorr= -0.54021386
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9449816
|
|
2222202222220000 -0.1663073
|
|
222220//222200\\ 0.1222362
|
|
222220/\222200/\ 0.1153162
|
|
2222200222220020 -0.0745397
|
|
2222200022220022 -0.0688010
|
|
2222202022220002 -0.0623960
|
|
|
|
|
|
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 0.00248423 -0.00545722 0.52838844
|
|
Singles 0.03947105 -0.11405042 -0.24713571
|
|
Pairs 0.09673848 -0.37909794 -0.82146659
|
|
Total 1.13869376 -0.49860558 -0.54021386
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.10286188
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.41478369
|
|
One electron energy -413.12838591
|
|
Two electron energy 153.59749999
|
|
Virial quotient -1.00146892
|
|
Correlation energy -0.54021386
|
|
!RSPT2 STATE 1.1 Energy -155.643075733947
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -155.602048322571
|
|
|
|
Correlation energy -0.56842053
|
|
!RSPT3 STATE 1.1 Energy -155.671282407111
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 3817.19 3780.68 7.25 29.13 0.02
|
|
REAL TIME * 3860.00 SEC
|
|
DISK USED * 6.56 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 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2034 conf 7360 CSFs
|
|
N elec internal: 199606 conf 1394910 CSFs
|
|
N-1 el internal: 225256 conf 3031902 CSFs
|
|
N-2 el internal: 96111 conf 2129976 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
|
Number of active orbitals: 10 ( 3 2 3 2 )
|
|
Number of external orbitals: 302 ( 100 51 100 51 )
|
|
|
|
Molecular orbitals read from record 2142.2 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 -154.90002686
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 3031902
|
|
|
|
Number of internal configurations: 348040
|
|
Number of singly external configurations: 229915992
|
|
Number of doubly external configurations: 2997776
|
|
Total number of contracted configurations: 233261808
|
|
Total number of uncontracted configurations:25930567278
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D+00 FXMAX= 0.20D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99182172
|
|
Zeroth-order valence energy: -13.57727973
|
|
Zeroth-order total energy: -86.68129126
|
|
First-order energy: -68.21873560
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 10.55 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:22216792 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 1.05572512 -0.01671754 -154.91674439 -0.01671754 -0.50408246 0.56D-01 0.99D-01 76.41
|
|
2 1 1 1.15703313 -0.55784827 -155.45787512 -0.54113073 -0.00193159 0.62D-03 0.39D-03 226.37
|
|
3 1 1 1.15985832 -0.56170647 -155.46173333 -0.00385821 -0.00197857 0.28D-04 0.73D-05 376.04
|
|
4 1 1 1.16038813 -0.56195302 -155.46197988 -0.00024655 -0.00003685 0.90D-06 0.41D-06 525.91
|
|
5 1 1 1.16050610 -0.56199199 -155.46201885 -0.00003897 -0.00005818 0.60D-07 0.15D-07 675.63
|
|
6 1 1 1.16052299 -0.56199718 -155.46202403 -0.00000519 -0.00000186 0.37D-08 0.10D-08 825.03
|
|
7 1 1 1.16052807 -0.56199876 -155.46202561 -0.00000158 -0.00000234 0.35D-09 0.53D-10 974.10
|
|
8 1 1 1.16052880 -0.56199893 -155.46202579 -0.00000017 -0.00000010 0.37D-10 0.40D-11 1122.90
|
|
9 1 1 1.16052906 -0.56199900 -155.46202586 -0.00000007 -0.00000012 0.57D-11 0.27D-12 1272.33
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.16052906 -0.51384028 -155.41386714
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00532632 0.00278007
|
|
Space S -0.12547816 0.05776640
|
|
Space P -0.38303580 0.09998259
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.8%
|
|
S 14.8% 40.3%
|
|
P 0.1% 38.0% 0.1%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 1272.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00278007 gnorms= 0.05776640 gnormp= 0.09998259 gnorm= 1.16052906
|
|
ecorri= -0.00532632 ecorrs= -0.12547816 ecorrp= -0.38303580 ecorr= -0.56199900
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220//22220020 0.7252233
|
|
22222020222200// -0.6309832
|
|
22222002222200// 0.1213217
|
|
222220//22220002 -0.1142896
|
|
222220/\222200// -0.0894620
|
|
222220//222200/\ 0.0751596
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
22222020222200/0 3.4 0.0691843
|
|
|
|
|
|
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 0.00278007 -0.00532631 0.55034792
|
|
Singles 0.05776640 -0.12547814 -0.27447670
|
|
Pairs 0.09998259 -0.38303579 -0.83787022
|
|
Total 1.16052906 -0.51384024 -0.56199900
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.90002686
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.79287926
|
|
One electron energy -412.81768822
|
|
Two electron energy 153.46785217
|
|
Virial quotient -0.99787633
|
|
Correlation energy -0.56199900
|
|
!RSPT2 STATE 1.1 Energy -155.462025855514
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -155.400337284911
|
|
|
|
Correlation energy -0.58062481
|
|
!RSPT3 STATE 1.1 Energy -155.480651664668
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 11054.34 7237.15 3780.68 7.25 29.13 0.02
|
|
REAL TIME * 11170.18 SEC
|
|
DISK USED * 10.65 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: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2286 conf 4936 CSFs
|
|
N elec internal: 201118 conf 788634 CSFs
|
|
N-1 el internal: 232630 conf 1593756 CSFs
|
|
N-2 el internal: 103503 conf 1077810 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
|
Number of active orbitals: 10 ( 3 2 3 2 )
|
|
Number of external orbitals: 302 ( 100 51 100 51 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -155.10286188
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 1593756
|
|
|
|
Number of internal configurations: 197716
|
|
Number of singly external configurations: 120835532
|
|
Number of doubly external configurations: 2997776
|
|
Total number of contracted configurations: 124031024
|
|
Total number of uncontracted configurations:13120673052
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.20D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99182172
|
|
Zeroth-order valence energy: -8.86010677
|
|
Zeroth-order total energy: -81.96411830
|
|
First-order energy: -73.13874358
|
|
|
|
Diagonal Coupling coefficients finished. Storage:72180441 words, CPU-Time: 6.63 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 6242875 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 1.03575448 -0.01072634 -155.11358822 -0.01072634 -0.48572452 0.36D-01 0.95D-01 46.73
|
|
2 1 1 1.13369806 -0.53327270 -155.63613458 -0.52254636 -0.00237036 0.39D-03 0.30D-03 140.49
|
|
3 1 1 1.13559318 -0.53633704 -155.63919891 -0.00306433 -0.00159626 0.13D-04 0.56D-05 234.16
|
|
4 1 1 1.13603953 -0.53653714 -155.63939902 -0.00020010 -0.00005372 0.43D-06 0.24D-06 327.94
|
|
5 1 1 1.13611226 -0.53656141 -155.63942329 -0.00002427 -0.00004111 0.20D-07 0.93D-08 421.57
|
|
6 1 1 1.13612597 -0.53656559 -155.63942747 -0.00000418 -0.00000243 0.10D-08 0.47D-09 515.03
|
|
7 1 1 1.13612884 -0.53656650 -155.63942837 -0.00000090 -0.00000144 0.56D-10 0.26D-10 608.47
|
|
8 1 1 1.13612940 -0.53656663 -155.63942850 -0.00000013 -0.00000012 0.35D-11 0.15D-11 702.16
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.13612940 -0.49572781 -155.59858968
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00533000 0.00235082
|
|
Space S -0.11239785 0.03784017
|
|
Space P -0.37799996 0.09593841
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.2%
|
|
S 15.2% 16.8%
|
|
P 0.1% 60.6% 0.1%
|
|
|
|
Initialization: 1.2%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 702.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00235082 gnorms= 0.03784017 gnormp= 0.09593841 gnorm= 1.13612940
|
|
ecorri= -0.00533000 ecorrs= -0.11239785 ecorrp= -0.37799996 ecorr= -0.53656663
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9449816
|
|
2222202222220000 -0.1663073
|
|
222220//222200\\ 0.1222362
|
|
222220/\222200/\ 0.1153162
|
|
2222200222220020 -0.0745397
|
|
2222200022220022 -0.0688010
|
|
2222202022220002 -0.0623960
|
|
|
|
|
|
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 0.00235082 -0.00532998 0.52502832
|
|
Singles 0.03784017 -0.11239778 -0.24331463
|
|
Pairs 0.09593841 -0.37799992 -0.81828031
|
|
Total 1.13612940 -0.49572767 -0.53656663
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.10286188
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.40956229
|
|
One electron energy -413.12920231
|
|
Two electron energy 153.60196362
|
|
Virial quotient -1.00147910
|
|
Correlation energy -0.53656663
|
|
!RSPT2 STATE 1.1 Energy -155.639428503516
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -155.603150641045
|
|
|
|
Correlation energy -0.56839281
|
|
!RSPT3 STATE 1.1 Energy -155.671254688006
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 14828.31 3773.97 7237.15 3780.68 7.25 29.13 0.02
|
|
REAL TIME * 14979.72 SEC
|
|
DISK USED * 10.65 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 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2034 conf 7360 CSFs
|
|
N elec internal: 199606 conf 1394910 CSFs
|
|
N-1 el internal: 225256 conf 3031902 CSFs
|
|
N-2 el internal: 96111 conf 2129976 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
|
Number of active orbitals: 10 ( 3 2 3 2 )
|
|
Number of external orbitals: 302 ( 100 51 100 51 )
|
|
|
|
Molecular orbitals read from record 2142.2 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 -154.90002686
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 3031902
|
|
|
|
Number of internal configurations: 348040
|
|
Number of singly external configurations: 229915992
|
|
Number of doubly external configurations: 2997776
|
|
Total number of contracted configurations: 233261808
|
|
Total number of uncontracted configurations:25930567278
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D+00 FXMAX= 0.20D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99182172
|
|
Zeroth-order valence energy: -8.49341069
|
|
Zeroth-order total energy: -81.59742222
|
|
First-order energy: -73.30260464
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 10.56 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:22216792 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 1.03925884 -0.01177765 -154.91180451 -0.01177765 -0.49265300 0.39D-01 0.96D-01 76.38
|
|
2 1 1 1.13762970 -0.54045838 -155.44048524 -0.52868073 -0.00203734 0.46D-03 0.32D-03 226.69
|
|
3 1 1 1.13968813 -0.54376871 -155.44379557 -0.00331033 -0.00174142 0.16D-04 0.61D-05 377.17
|
|
4 1 1 1.14017586 -0.54398881 -155.44401567 -0.00022010 -0.00004724 0.52D-06 0.29D-06 526.83
|
|
5 1 1 1.14026056 -0.54401702 -155.44404388 -0.00002821 -0.00004741 0.26D-07 0.11D-07 676.45
|
|
6 1 1 1.14027549 -0.54402159 -155.44404844 -0.00000456 -0.00000236 0.13D-08 0.60D-09 826.36
|
|
7 1 1 1.14027888 -0.54402265 -155.44404950 -0.00000106 -0.00000173 0.75D-10 0.31D-10 975.30
|
|
8 1 1 1.14027949 -0.54402279 -155.44404965 -0.00000015 -0.00000013 0.47D-11 0.19D-11 1124.39
|
|
9 1 1 1.14027965 -0.54402283 -155.44404969 -0.00000004 -0.00000008 0.32D-12 0.12D-12 1273.58
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.14027965 -0.50193894 -155.40196579
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00490279 0.00227194
|
|
Space S -0.11812308 0.04113061
|
|
Space P -0.37891307 0.09687710
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.8%
|
|
S 14.8% 40.3%
|
|
P 0.1% 38.0% 0.1%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 1273.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00227194 gnorms= 0.04113061 gnormp= 0.09687710 gnorm= 1.14027965
|
|
ecorri= -0.00490279 ecorrs= -0.11812308 ecorrp= -0.37891307 ecorr= -0.54402283
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220//22220020 0.7252233
|
|
22222020222200// -0.6309832
|
|
22222002222200// 0.1213217
|
|
222220//22220002 -0.1142896
|
|
222220/\222200// -0.0894620
|
|
222220//222200/\ 0.0751596
|
|
|
|
|
|
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 0.00227194 -0.00490278 0.53339509
|
|
Singles 0.04113061 -0.11812306 -0.25605364
|
|
Pairs 0.09687710 -0.37891306 -0.82136428
|
|
Total 1.14027965 -0.50193890 -0.54402283
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.90002686
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.83875528
|
|
One electron energy -412.93471915
|
|
Two electron energy 153.60285927
|
|
Virial quotient -0.99746722
|
|
Correlation energy -0.54402283
|
|
!RSPT2 STATE 1.1 Energy -155.444049686148
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -155.406031885788
|
|
|
|
Correlation energy -0.57698725
|
|
!RSPT3 STATE 1.1 Energy -155.477014103410
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 22078.90 7250.59 3773.97 7237.15 3780.68 7.25 29.13 0.02
|
|
REAL TIME * 22303.21 SEC
|
|
DISK USED * 10.65 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -155.477014103410
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-155.47701410 -155.67125469 -155.48065166 -155.67128241 -154.90002686
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|