1697 lines
72 KiB
Plaintext
1697 lines
72 KiB
Plaintext
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Working directory : /state/partition1/1194936/molpro.nlMFTVlNZ3/
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Global scratch directory : /state/partition1/1194936/molpro.nlMFTVlNZ3/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1194936/molpro.nlMFTVlNZ3/
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id : irsamc
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Nodes nprocs
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compute-14-3.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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***,cyclopentadiene, CASPT3(4,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation
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memory,2000,m
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file,2,cyclop_sa3cas6_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.33113051
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C 0.00000000 2.22209092 -0.56871188
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C 0.00000000 -2.22209092 -0.56871188
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C 0.00000000 1.38514451 1.83772922
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C 0.00000000 -1.38514451 1.83772922
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H 1.66130504 0.00000000 -3.56414299
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H -1.66130504 0.00000000 -3.56414299
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H 0.00000000 4.16550405 -1.18116624
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H 0.00000000 -4.16550405 -1.18116624
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H 0.00000000 2.54514584 3.51352303
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H 0.00000000 -2.54514584 3.51352303}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,5,6,2
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closed,9,1,6,0
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wf,36,1,0
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wf,36,3,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,3,0}
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{RS3,shift=0.3
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state,1,2
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wf,36,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,3,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,2
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wf,36,3,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * cyclopentadiene, CASPT3(4,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation
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64 bit serial version DATE: 11-Jan-22 TIME: 09:32:17
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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 cyclop_sa3cas6_avtz_b2.wfu assigned. Implementation=df Size= 22.91 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 = 36.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.26921094 1.85904375 -0.76956297
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.14255332
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_HOMO = 1.40000000
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_EHOMO = -0.30417611
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_LUMO = 3.20000000
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_ELUMO = 0.13061344
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_ENERGY(1:3) = -192.90310972 -192.67685184 -192.65660867
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 156.89001588
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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 = 08-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYCLOPENTADIENE/molpro.xml
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_PGROUP = C2v
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_TIME = 15:02:37
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 3.52972499 3.52972499 3.52972499
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -1.22214738 -1.22214738 -1.22214738
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.41948262 0.86124295 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.98929984
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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 10 22.91 500 610 700 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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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.20 SEC
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DISK USED * 34.40 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 -2.331130510
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2 C 6.00 0.000000000 2.222090920 -0.568711880
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3 C 6.00 0.000000000 -2.222090920 -0.568711880
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4 C 6.00 0.000000000 1.385144510 1.837729220
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5 C 6.00 0.000000000 -1.385144510 1.837729220
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6 H 1.00 1.661305040 0.000000000 -3.564142990
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7 H 1.00 -1.661305040 0.000000000 -3.564142990
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8 H 1.00 0.000000000 4.165504050 -1.181166240
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9 H 1.00 0.000000000 -4.165504050 -1.181166240
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10 H 1.00 0.000000000 2.545145840 3.513523030
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11 H 1.00 0.000000000 -2.545145840 3.513523030
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Bond lengths in Bohr (Angstrom)
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1-2 2.836160694 1-3 2.836160694 1-6 2.068877525 1-7 2.068877525 2-4 2.547830069
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( 1.500831606) ( 1.500831606) ( 1.094802838) ( 1.094802838) ( 1.348253610)
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2- 8 2.037634643 3- 5 2.547830069 3- 9 2.037634643 4- 5 2.770289020 4-10 2.038108922
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( 1.078269817) ( 1.348253610) ( 1.078269817) ( 1.465973817) ( 1.078520795)
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5-11 2.038108922
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( 1.078520795)
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Bond angles
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1-2-4 109.24179230 1-2-8 124.08891024 1-3-5 109.24179230 1-3-9 124.08891024
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2-1-3 103.16165251 2-1-6 111.73712976 2-1-7 111.73712976 2-4-5 109.17738145
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2- 4-10 126.13124677 3- 1- 6 111.73712976 3- 1- 7 111.73712976 3- 5- 4 109.17738145
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3- 5-11 126.13124677 4- 2- 8 126.66929746 4- 5-11 124.69137178 5- 3- 9 126.66929746
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5- 4-10 124.69137178 6- 1- 7 106.83475192
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 497
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NUMBER OF SYMMETRY AOS: 440
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NUMBER OF CONTRACTIONS: 368 ( 127A1 + 73B1 + 110B2 + 58A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 26 ( 11A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 156.89001588
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Eigenvalues of metric
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1 0.757E-05 0.946E-05 0.113E-04 0.166E-04 0.408E-04 0.595E-04 0.878E-04 0.123E-03
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2 0.817E-04 0.304E-03 0.667E-03 0.137E-02 0.187E-02 0.238E-02 0.267E-02 0.368E-02
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3 0.327E-05 0.453E-05 0.664E-05 0.107E-04 0.194E-04 0.248E-04 0.637E-04 0.919E-04
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4 0.209E-03 0.499E-03 0.135E-02 0.193E-02 0.237E-02 0.271E-02 0.390E-02 0.490E-02
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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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3307.733 MB (compressed) written to integral file ( 60.0%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 585351969. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998747 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 689609306. AND WROTE 577419416. INTEGRALS IN 1661 RECORDS. CPU TIME: 11.59 SEC, REAL TIME: 15.30 SEC
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SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.29 SEC, REAL TIME: 8.28 SEC
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FILE SIZES: FILE 1: 3340.8 MBYTE, FILE 4: 6966.8 MBYTE, TOTAL: 10307.6 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 2831.53 500 700 610 900 950 970 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 10 22.91 500 610 700 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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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 43.27 43.15 0.01
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REAL TIME * 51.89 SEC
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DISK USED * 9.62 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: 16 ( 9 1 6 0 )
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Number of active orbitals: 6 ( 0 4 0 2 )
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Number of external orbitals: 346 ( 118 68 104 56 )
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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: 57 (113 determinants, 225 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 48 (112 determinants, 225 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2142 ( 4 closed/active, 1754 closed/virtual, 0 active/active, 384 active/virtual )
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Total number of variables: 2479
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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 10 8 0 -192.74552341 -192.74552341 -0.00000000 0.00000091 0.00000001 0.00000000 0.65E-04 6.35
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.19E-08)
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Final energy: -192.74552341
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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 2 1 s 0.30727 4 1 s 0.95251
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2.1 2.00000 0.00000 2 1 s -0.95169 4 1 s 0.30720
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3.1 2.00000 0.00000 1 1 s 1.00033
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4.1 2.00000 0.00000 1 2 s 0.35779 1 4 s -0.27874 2 2 s 0.55647 4 2 s 0.58466
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5.1 2.00000 0.00000 1 2 s -0.60593 1 4 s 0.30181 2 1 pz 0.28502 4 2 s 0.57961
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6 1 s -0.36590
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6.1 2.00000 0.00000 1 2 s 0.33976 2 2 s -0.52109 4 2 s 0.25297 4 1 pz 0.34752
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4 1 py -0.29803 6 1 s 0.35459 8 1 s -0.44616 8 3 s 0.25317
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7.1 2.00000 0.00000 2 1 py 0.44464 4 1 pz 0.41890 4 1 py 0.28917 8 1 s 0.44763
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10 1 s 0.49309
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8.1 2.00000 0.00000 2 1 pz 0.52688 4 1 pz -0.29053 4 1 py 0.66405 6 1 s 0.29611
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8 1 s -0.41251
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9.1 2.00000 0.00000 1 4 s -0.27348 1 1 pz 0.53081 2 1 pz -0.25876 2 1 py -0.32836
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4 4 s 0.25938 4 1 pz 0.32011 4 1 py 0.41936 6 1 s -0.43221
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10 1 s 0.47605
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1.2 2.00000 0.00000 1 1 px 0.66356 6 1 s 0.81954 6 3 s -0.40054
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2.2 1.00000 0.00000 2 1 px 0.46622 4 1 px 0.65665
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3.2 1.00000 0.00000 1 3 px -0.31469 1 4 px -0.59102 2 1 px 0.50680 2 3 px 0.36678
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2 4 px 1.47164 4 1 px -0.38844 4 3 px -0.25962 4 4 px -1.05480
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6 1 s -0.32228 6 3 s 0.47346
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4.2 1.00000 0.00000 1 3 px 0.42999 1 4 px 2.12260 2 4 px -0.87054 6 4 s -4.40666
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6 3 px -0.28275
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5.2 1.00000 0.00000 1 3 px -0.25413 1 4 px -0.97352 2 1 px -0.83513 2 3 px 0.30885
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2 4 px 2.16562 4 1 px 0.56743 4 3 px -0.29355 4 4 px -1.51388
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6 3 s 0.86263 6 3 px -0.29778
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1.3 2.00000 0.00000 2 1 s 0.42788 4 1 s 0.90440
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2.3 2.00000 0.00000 2 1 s 0.90483 4 1 s -0.42752
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3.3 2.00000 0.00000 2 2 s 0.73635 2 4 s -0.26511 4 2 s 0.52124 8 1 s 0.28866
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4.3 2.00000 0.00000 1 1 py -0.26822 2 2 s -0.38302 2 1 pz 0.38412 4 2 s 0.52511
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8 1 s -0.40248 8 3 s 0.28451 10 1 s 0.50630 10 3 s -0.32203
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5.3 2.00000 0.00000 2 4 s 0.33302 2 1 py 0.46101 2 1 pz -0.41118 4 4 s 0.29310
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4 1 pz 0.60878 8 1 s 0.49129 8 3 s -0.27807 10 1 s 0.53907
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10 3 s -0.30059
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6.3 2.00000 0.00000 1 1 py -0.54637 2 1 py 0.54249 2 1 pz 0.40475 4 1 pz -0.25599
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8 1 s 0.43772 10 1 s -0.31575
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1.4 1.00000 0.00000 2 1 px 0.72373 4 1 px 0.49193
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2.4 1.00000 0.00000 2 1 px -0.74312 4 1 px 1.03470
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CI Coefficients of symmetry 1
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=============================
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2000 20 0.95624516
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2200 00 -0.11873149
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ba00 ab -0.08626510
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ab00 ba -0.08626510
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2000 02 -0.07725617
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2b0a 00 -0.07480075
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2a0b 00 0.07480075
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0000 22 -0.07449615
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aa00 bb 0.05996971
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bb00 aa 0.05996971
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b00a ab 0.05800477
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a00b ba 0.05800477
|
|
0200 20 -0.05424525
|
|
2002 00 -0.05095506
|
|
|
|
Energy: -192.90310956
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2b00 a0 -0.01925690 0.69218933
|
|
2a00 b0 0.01925690 -0.69218933
|
|
20a0 b0 -0.68791327 -0.01913704
|
|
20b0 a0 0.68791327 0.01913704
|
|
b200 a0 0.00090634 -0.07907680
|
|
a200 b0 -0.00090634 0.07907680
|
|
bba0 a0 0.06323892 0.00433653
|
|
aab0 b0 0.06323892 0.00433653
|
|
baa0 b0 -0.05949238 0.00444456
|
|
abb0 a0 -0.05949238 0.00444456
|
|
200b a0 -0.00237858 0.05881628
|
|
200a b0 0.00237858 -0.05881628
|
|
00a0 b2 0.05030820 0.00056376
|
|
00b0 a2 -0.05030820 -0.00056376
|
|
|
|
Energy: -192.67685210 -192.65660856
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -192.903109562657
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.21155934
|
|
One electron energy -571.22633669
|
|
Two electron energy 221.43321125
|
|
Virial ratio 1.99840356
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.26920740
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.68421215
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -192.676852104878
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.15728159
|
|
One electron energy -564.63443283
|
|
Two electron energy 215.06756485
|
|
Virial ratio 2.00270388
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 1.85905478
|
|
Dipole moment /Debye 0.00000000 0.00000000 4.72493646
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -192.656608561307
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.68941806
|
|
One electron energy -568.28330468
|
|
Two electron energy 218.73668024
|
|
Virial ratio 1.99982973
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.76970992
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.95627935
|
|
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.269207404097 au = -0.684212154104 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> 1.859054784890 au = 4.724936460180 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> -0.769709924950 au = -1.956279351055 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> -0.419480024857 au = -1.066142041577 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> 0.861226899414 au = 2.188877063013 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.28555 2 1 s 0.30730 4 1 s 0.95250
|
|
2.1 2.00000 -11.28292 2 1 s -0.95168 4 1 s 0.30723
|
|
3.1 2.00000 -11.26482 1 1 s 1.00033
|
|
4.1 2.00000 -1.20399 1 2 s 0.35779 1 4 s -0.27874 2 2 s 0.55647 4 2 s 0.58466
|
|
5.1 2.00000 -0.99853 1 2 s -0.60593 1 4 s 0.30181 2 1 pz 0.28502 4 2 s 0.57961
|
|
6 1 s -0.36590
|
|
6.1 2.00000 -0.80188 1 2 s 0.33976 2 2 s -0.52109 4 2 s 0.25297 4 1 pz 0.34752
|
|
4 1 py -0.29803 6 1 s 0.35459 8 1 s -0.44616 8 3 s 0.25317
|
|
7.1 2.00000 -0.74482 2 1 py 0.44464 4 1 pz 0.41890 4 1 py 0.28917 8 1 s 0.44763
|
|
10 1 s 0.49309
|
|
8.1 2.00000 -0.57854 2 1 pz 0.52688 4 1 pz -0.29053 4 1 py 0.66405 6 1 s 0.29611
|
|
8 1 s -0.41251
|
|
9.1 2.00000 -0.55209 1 4 s -0.27348 1 1 pz 0.53081 2 1 pz -0.25876 2 1 py -0.32836
|
|
4 4 s 0.25938 4 1 pz 0.32011 4 1 py 0.41937 6 1 s -0.43221
|
|
10 1 s 0.47606
|
|
1.2 2.00000 -0.60316 1 1 px 0.66356 6 1 s 0.81954 6 3 s -0.40054
|
|
2.2 1.94183 -0.46478 2 1 px 0.45081 4 1 px 0.66839
|
|
3.2 0.36685 0.03569 1 4 px 0.27693 2 1 px 0.55072 2 3 px 0.29462 2 4 px 0.93267
|
|
4 1 px -0.33040 4 3 px -0.29522 4 4 px -0.98752 6 1 s -0.29036
|
|
6 3 s 0.32535 6 4 s -1.68562 6 3 px -0.26760
|
|
4.2 0.33892 0.03737 1 3 px 0.51650 1 4 px 2.19737 2 4 px -1.35990 6 3 s -0.33787
|
|
6 4 s -4.07516
|
|
5.2 0.02597 0.28403 1 3 px -0.25855 1 4 px -0.94826 2 1 px -0.80792 2 3 px 0.32446
|
|
2 4 px 2.21306 4 1 px 0.54975 4 3 px -0.31058 4 4 px -1.56963
|
|
6 3 s 0.88049 6 3 px -0.31405 6 3 pz 0.25366
|
|
1.3 2.00000 -11.28481 2 1 s 0.42792 4 1 s 0.90438
|
|
2.3 2.00000 -11.28280 2 1 s 0.90481 4 1 s -0.42756
|
|
3.3 2.00000 -1.01687 2 2 s 0.73635 2 4 s -0.26511 4 2 s 0.52124 8 1 s 0.28866
|
|
4.3 2.00000 -0.77498 1 1 py -0.26822 2 2 s -0.38302 2 1 pz 0.38412 4 2 s 0.52511
|
|
8 1 s -0.40248 8 3 s 0.28451 10 1 s 0.50630 10 3 s -0.32203
|
|
5.3 2.00000 -0.61324 2 4 s 0.33302 2 1 py 0.46102 2 1 pz -0.41118 4 4 s 0.29310
|
|
4 1 pz 0.60878 8 1 s 0.49129 8 3 s -0.27807 10 1 s 0.53907
|
|
10 3 s -0.30059
|
|
6.3 2.00000 -0.54904 1 1 py -0.54637 2 1 py 0.54249 2 1 pz 0.40475 4 1 pz -0.25600
|
|
8 1 s 0.43772 10 1 s -0.31575
|
|
1.4 1.29115 -0.25992 2 1 px 0.71544 4 1 px 0.50339
|
|
2.4 0.03528 0.27736 2 1 px -0.75111 4 1 px 1.02918
|
|
|
|
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
|
|
=============================
|
|
|
|
2000 20 0.95696441
|
|
2200 00 -0.11119756
|
|
ab00 ba -0.08250917
|
|
ba00 ab -0.08250917
|
|
2000 02 -0.07769488
|
|
0000 22 -0.07449615
|
|
2b0a 00 -0.06717937
|
|
2a0b 00 0.06717937
|
|
bb00 aa 0.05646173
|
|
aa00 bb 0.05646173
|
|
a00b ba 0.05372137
|
|
b00a ab 0.05372137
|
|
|
|
Energy: -192.90310956
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
20a0 b0 -0.64777617 0.23489362
|
|
20b0 a0 0.64777617 -0.23489362
|
|
2b00 a0 0.23372191 0.64483020
|
|
2a00 b0 -0.23372191 -0.64483020
|
|
200a b0 -0.01293336 -0.09402677
|
|
200b a0 0.01293336 0.09402677
|
|
b200 a0 -0.03048685 -0.09024863
|
|
a200 b0 0.03048685 0.09024863
|
|
bba0 a0 0.05928254 -0.03284358
|
|
aab0 b0 0.05928254 -0.03284358
|
|
02b0 a0 -0.05006545 -0.00485030
|
|
02a0 b0 0.05006545 0.00485030
|
|
|
|
Energy: -192.67685210 -192.65660856
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 54.31 11.04 43.15 0.01
|
|
REAL TIME * 64.14 SEC
|
|
DISK USED * 9.62 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 57 CSFs
|
|
N elec internal: 10782 conf 24360 CSFs
|
|
N-1 el internal: 9356 conf 32410 CSFs
|
|
N-2 el internal: 3871 conf 17702 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 346 ( 118 68 104 56 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.49 sec, npass= 1 Memory used: 5.68 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.90310956
|
|
|
|
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.8195D-07
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.82D-07
|
|
Number of N-2 electron functions: 287
|
|
Number of N-1 electron functions: 32410
|
|
|
|
Number of internal configurations: 9382
|
|
Number of singly external configurations: 2359696
|
|
Number of doubly external configurations: 4307753
|
|
Total number of contracted configurations: 6676831
|
|
Total number of uncontracted configurations: 278133192
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.56D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411839
|
|
Zeroth-order valence energy: -16.38862543
|
|
Zeroth-order total energy: -96.67272795
|
|
First-order energy: -96.23038161
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3813568 words, CPU-Time: 0.08 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 508064 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 1.04915208 -0.01474562 -192.91785519 -0.01474562 -0.72597627 0.49D-01 0.17D+00 7.78
|
|
2 1 1 1.20951736 -0.76985555 -193.67296511 -0.75510993 0.00475761 0.62D-03 0.48D-03 11.19
|
|
3 1 1 1.20009854 -0.76905484 -193.67216441 0.00080071 -0.00102343 0.11D-04 0.66D-05 14.61
|
|
4 1 1 1.20079382 -0.76929210 -193.67240167 -0.00023726 0.00011047 0.26D-06 0.15D-06 18.02
|
|
5 1 1 1.20073542 -0.76927516 -193.67238472 0.00001694 -0.00001743 0.66D-08 0.36D-08 21.42
|
|
6 1 1 1.20074398 -0.76927775 -193.67238731 -0.00000259 0.00000235 0.18D-09 0.11D-09 24.84
|
|
7 1 1 1.20074293 -0.76927743 -193.67238699 0.00000032 -0.00000037 0.55D-11 0.31D-11 28.25
|
|
8 1 1 1.20074310 -0.76927748 -193.67238704 -0.00000005 0.00000006 0.17D-12 0.11D-12 31.65
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20074310 -0.70905455 -193.61216411
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00343477 0.00178802
|
|
Space S -0.10415761 0.04363441
|
|
Space P -0.60146217 0.15532067
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 7.7% 3.7%
|
|
P 0.1% 59.8% 2.9%
|
|
|
|
Initialization: 20.7%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 31.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00178802 gnorms= 0.04363441 gnormp= 0.15532067 gnorm= 1.20074310
|
|
ecorri= -0.00343477 ecorrs= -0.10415761 ecorrp= -0.60146217 ecorr= -0.76927748
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222000222220 0.9569644
|
|
22222222200222200 -0.1111977
|
|
2222222/\002222/\ 0.1085567
|
|
2222222//002222\\ 0.0977946
|
|
22222222/0\222200 0.0950061
|
|
22222222000222202 -0.0776949
|
|
22222220000222222 -0.0744961
|
|
2222222/00/2222\\ -0.0681850
|
|
2222222/00\2222/\ -0.0680760
|
|
22222222/\0222200 0.0569634
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
76 1.4 1.4 26.1 26.1 1 1 1 0.07485224
|
|
76 1.4 1.4 14.2 14.2 1 1 1 0.06364751
|
|
76 1.4 1.4 20.3 20.3 1 1 1 0.05506526
|
|
57 5.2 4.2 26.1 26.1 1 1 1 -0.05130279
|
|
40 2.2 2.2 26.1 26.1 1 1 1 0.05087297
|
|
|
|
|
|
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 0.00178802 -0.00343477 0.76182447
|
|
Singles 0.04363441 -0.10415760 -0.22600829
|
|
Pairs 0.15532067 -0.60146217 -1.30509367
|
|
Total 1.20074310 -0.70905454 -0.76927748
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90310956
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.36215957
|
|
One electron energy -570.10700293
|
|
Two electron energy 219.54460001
|
|
Virial quotient -1.00160439
|
|
Correlation energy -0.76927748
|
|
!RSPT2 STATE 1.1 Energy -193.672387044614
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.19771591
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.50251080
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.565919672323
|
|
|
|
Correlation energy -0.79586465
|
|
!RSPT3 STATE 1.1 Energy -193.698974208104
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 155.88 101.57 11.04 43.15 0.01
|
|
REAL TIME * 168.41 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 40 conf 48 CSFs
|
|
N elec internal: 10122 conf 23370 CSFs
|
|
N-1 el internal: 8300 conf 29770 CSFs
|
|
N-2 el internal: 3211 conf 17900 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 346 ( 118 68 104 56 )
|
|
|
|
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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.67685210
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-04
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 29770
|
|
|
|
Number of internal configurations: 8854
|
|
Number of singly external configurations: 2174768
|
|
Number of doubly external configurations: 4242404
|
|
Total number of contracted configurations: 6426026
|
|
Total number of uncontracted configurations: 280988226
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411839
|
|
Zeroth-order valence energy: -20.13668688
|
|
Zeroth-order total energy: -100.42078940
|
|
First-order energy: -92.25606270
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3555272 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 495754 words, CPU-time: 0.01 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 1.05181928 -0.01554579 -192.69239789 -0.01554579 -0.67550492 0.52D-01 0.14D+00 1.48
|
|
2 1 1 1.19719154 -0.75146090 -193.42831301 -0.73591512 -0.00156479 0.19D-03 0.18D-03 4.57
|
|
3 1 1 1.20352928 -0.75430322 -193.43115533 -0.00284232 -0.00037172 0.19D-05 0.96D-06 7.64
|
|
4 1 1 1.20389365 -0.75441892 -193.43127103 -0.00011570 -0.00002029 0.34D-07 0.19D-07 10.70
|
|
5 1 1 1.20391394 -0.75442511 -193.43127722 -0.00000619 -0.00000359 0.10D-08 0.44D-09 13.77
|
|
6 1 1 1.20391635 -0.75442583 -193.43127794 -0.00000072 -0.00000036 0.33D-10 0.18D-10 16.82
|
|
7 1 1 1.20391664 -0.75442591 -193.43127802 -0.00000008 -0.00000006 0.15D-11 0.65D-12 19.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20391664 -0.69325092 -193.37010303
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00612067 0.00322866
|
|
Space S -0.11827038 0.05292357
|
|
Space P -0.56885988 0.14776440
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.8%
|
|
S 9.8% 4.7%
|
|
P 0.2% 72.8% 3.6%
|
|
|
|
Initialization: 1.5%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 19.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00322866 gnorms= 0.05292357 gnormp= 0.14776440 gnorm= 1.20391664
|
|
ecorri= -0.00612067 ecorrs= -0.11827038 ecorrp= -0.56885988 ecorr= -0.75442591
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220/02222\0 0.9160941
|
|
22222222/002222\0 0.3305320
|
|
2222222//\02222\0 -0.1026807
|
|
222222202/02222\0 -0.0708034
|
|
222222200/02222\2 -0.0661497
|
|
2222222/0\/2222\0 -0.0658148
|
|
2222222/\/022220\ 0.0652611
|
|
222222220/022220\ -0.0605178
|
|
22222220//\2222\0 -0.0556882
|
|
2222222//\022220\ 0.0531953
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00322866 -0.00612067 0.74110431
|
|
Singles 0.05292357 -0.11827037 -0.25741396
|
|
Pairs 0.14776440 -0.56885985 -1.23811626
|
|
Total 1.20391664 -0.69325088 -0.75442591
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.67685210
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.87997316
|
|
One electron energy -564.98827951
|
|
Two electron energy 214.66698562
|
|
Virial quotient -1.00285828
|
|
Correlation energy -0.75442591
|
|
!RSPT2 STATE 1.3 Energy -193.431278019736
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 1.80010347
|
|
Dipole moment /Debye 0.00000000 0.00000000 4.57510697
|
|
|
|
!RSPT expec <1.3|H|1.3> -193.326068728258
|
|
|
|
Correlation energy -0.78160271
|
|
!RSPT3 STATE 1.3 Energy -193.458454818043
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 240.80 84.92 101.57 11.04 43.15 0.01
|
|
REAL TIME * 255.10 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 40 conf 48 CSFs
|
|
N elec internal: 10122 conf 23370 CSFs
|
|
N-1 el internal: 8300 conf 29770 CSFs
|
|
N-2 el internal: 3211 conf 17900 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 346 ( 118 68 104 56 )
|
|
|
|
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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -192.65660856
|
|
1 -192.67685210
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-04
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 29770
|
|
|
|
Number of internal configurations: 8854
|
|
Number of singly external configurations: 2174768
|
|
Number of doubly external configurations: 4242404
|
|
Total number of contracted configurations: 6426026
|
|
Total number of uncontracted configurations: 280988226
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.58D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411839
|
|
Zeroth-order valence energy: -17.77015269
|
|
Zeroth-order total energy: -98.05425520
|
|
First-order energy: -94.60235336
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3555272 words, CPU-Time: 0.08 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 495754 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.06784067 -0.02035220 -192.67696076 -0.02035220 -0.73713608 0.68D-01 0.16D+00 2.40
|
|
2 1 2 1.22778021 -0.80849858 -193.46510714 -0.78814638 0.00000574 0.15D-03 0.27D-03 5.48
|
|
3 1 2 1.22750649 -0.80935215 -193.46596071 -0.00085357 -0.00071977 0.59D-05 0.11D-05 8.54
|
|
4 1 2 1.22762155 -0.80939798 -193.46600654 -0.00004583 0.00000695 0.41D-07 0.11D-06 11.60
|
|
5 1 2 1.22763190 -0.80940130 -193.46600986 -0.00000333 -0.00000923 0.52D-08 0.88D-09 14.66
|
|
6 1 2 1.22763326 -0.80940172 -193.46601028 -0.00000042 0.00000018 0.53D-10 0.16D-09 17.73
|
|
7 1 2 1.22763357 -0.80940181 -193.46601037 -0.00000009 -0.00000020 0.11D-10 0.16D-11 20.79
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22763357 -0.74111174 -193.39772030
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00555535 0.00301446
|
|
Space S -0.13972116 0.06809004
|
|
Space P -0.59583522 0.15652907
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.1%
|
|
S 9.6% 4.5%
|
|
P 0.2% 69.5% 3.4%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 20.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00301446 gnorms= 0.06809004 gnormp= 0.15652907 gnorm= 1.22763357
|
|
ecorri= -0.00555535 ecorrs= -0.13972116 ecorrp= -0.59583522 ecorr= -0.80940181
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/002222\0 0.9119276
|
|
222222220/02222\0 -0.3321897
|
|
2222222200/2222\0 0.1329739
|
|
2222222/2002222\0 -0.1276308
|
|
22222220/002222\2 -0.0601500
|
|
2222222//\02222\0 0.0568868
|
|
2222222/\0/22220\ 0.0561996
|
|
2222222200/22220\ -0.0539939
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00301446 -0.00555535 0.79726730
|
|
Singles 0.06809004 -0.13972116 -0.30519166
|
|
Pairs 0.15652907 -0.59583523 -1.30147745
|
|
Total 1.22763357 -0.74111174 -0.80940181
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.65660856
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.15616452
|
|
One electron energy -567.95690523
|
|
Two electron energy 217.60087898
|
|
Virial quotient -1.00160412
|
|
Correlation energy -0.80940181
|
|
!RSPT2 STATE 2.3 Energy -193.466010371354
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.75301624
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.91385102
|
|
|
|
!RSPT expec <2.3|H|2.3> -193.326449288481
|
|
|
|
Correlation energy -0.82231898
|
|
!RSPT3 STATE 2.3 Energy -193.478927543978
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 326.63 85.83 84.92 101.57 11.04 43.15 0.01
|
|
REAL TIME * 342.71 SEC
|
|
DISK USED * 9.62 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 57 CSFs
|
|
N elec internal: 10782 conf 24360 CSFs
|
|
N-1 el internal: 9356 conf 32410 CSFs
|
|
N-2 el internal: 3871 conf 17702 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 346 ( 118 68 104 56 )
|
|
|
|
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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.90310956
|
|
|
|
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.8195D-07
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.82D-07
|
|
Number of N-2 electron functions: 287
|
|
Number of N-1 electron functions: 32410
|
|
|
|
Number of internal configurations: 9382
|
|
Number of singly external configurations: 2359696
|
|
Number of doubly external configurations: 4307753
|
|
Total number of contracted configurations: 6676831
|
|
Total number of uncontracted configurations: 278133192
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.56D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411839
|
|
Zeroth-order valence energy: -9.97025214
|
|
Zeroth-order total energy: -90.25435466
|
|
First-order energy: -102.64875491
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3813568 words, CPU-Time: 0.08 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 508064 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 1.04477548 -0.01343264 -192.91654221 -0.01343264 -0.72152138 0.45D-01 0.16D+00 1.56
|
|
2 1 1 1.20547519 -0.76508724 -193.66819680 -0.75165459 0.00426576 0.43D-03 0.44D-03 4.97
|
|
3 1 1 1.19625993 -0.76415986 -193.66726942 0.00092738 -0.00091380 0.74D-05 0.49D-05 8.38
|
|
4 1 1 1.19689449 -0.76437317 -193.66748273 -0.00021331 0.00009258 0.14D-06 0.11D-06 11.78
|
|
5 1 1 1.19684694 -0.76435933 -193.66746889 0.00001384 -0.00001433 0.35D-08 0.22D-08 15.20
|
|
6 1 1 1.19685330 -0.76436125 -193.66747081 -0.00000192 0.00000184 0.85D-10 0.65D-10 18.61
|
|
7 1 1 1.19685261 -0.76436104 -193.66747060 0.00000021 -0.00000029 0.27D-11 0.17D-11 22.01
|
|
8 1 1 1.19685271 -0.76436107 -193.66747063 -0.00000003 0.00000004 0.81D-13 0.61D-13 25.41
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19685271 -0.70530526 -193.60841482
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00330651 0.00161581
|
|
Space S -0.10129439 0.04047336
|
|
Space P -0.60070436 0.15476354
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 9.6% 4.6%
|
|
P 0.2% 74.3% 3.8%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 25.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00161581 gnorms= 0.04047336 gnormp= 0.15476354 gnorm= 1.19685271
|
|
ecorri= -0.00330651 ecorrs= -0.10129439 ecorrp= -0.60070436 ecorr= -0.76436107
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222000222220 0.9569644
|
|
22222222200222200 -0.1111977
|
|
2222222/\002222/\ 0.1085567
|
|
2222222//002222\\ 0.0977946
|
|
22222222/0\222200 0.0950061
|
|
22222222000222202 -0.0776949
|
|
22222220000222222 -0.0744961
|
|
2222222/00/2222\\ -0.0681850
|
|
2222222/00\2222/\ -0.0680760
|
|
22222222/\0222200 0.0569634
|
|
|
|
|
|
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 0.00161581 -0.00330651 0.75719434
|
|
Singles 0.04047336 -0.10129439 -0.21955171
|
|
Pairs 0.15476354 -0.60070436 -1.30200370
|
|
Total 1.19685271 -0.70530525 -0.76436107
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90310956
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.40473558
|
|
One electron energy -570.24199034
|
|
Two electron energy 219.68450382
|
|
Virial quotient -1.00135847
|
|
Correlation energy -0.76436107
|
|
!RSPT2 STATE 1.1 Energy -193.667470634727
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.21135074
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.53716482
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.567677081698
|
|
|
|
Correlation energy -0.79538943
|
|
!RSPT3 STATE 1.1 Energy -193.698498988680
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 422.06 95.43 85.83 84.92 101.57 11.04 43.15 0.01
|
|
REAL TIME * 440.13 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 40 conf 48 CSFs
|
|
N elec internal: 10122 conf 23370 CSFs
|
|
N-1 el internal: 8300 conf 29770 CSFs
|
|
N-2 el internal: 3211 conf 17900 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 346 ( 118 68 104 56 )
|
|
|
|
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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.67685210
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-04
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 29770
|
|
|
|
Number of internal configurations: 8854
|
|
Number of singly external configurations: 2174768
|
|
Number of doubly external configurations: 4242404
|
|
Total number of contracted configurations: 6426026
|
|
Total number of uncontracted configurations: 280988226
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411839
|
|
Zeroth-order valence energy: -13.94537846
|
|
Zeroth-order total energy: -94.22948098
|
|
First-order energy: -98.44737113
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3555272 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 495754 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 1.04535749 -0.01360725 -192.69045935 -0.01360725 -0.66769525 0.45D-01 0.14D+00 1.47
|
|
2 1 1 1.18839884 -0.74071259 -193.41756470 -0.72710535 -0.00148942 0.14D-03 0.17D-03 4.56
|
|
3 1 1 1.19460548 -0.74344317 -193.42029528 -0.00273058 -0.00033125 0.13D-05 0.75D-06 7.64
|
|
4 1 1 1.19493840 -0.74354822 -193.42040033 -0.00010505 -0.00001794 0.16D-07 0.10D-07 10.71
|
|
5 1 1 1.19495509 -0.74355330 -193.42040540 -0.00000507 -0.00000292 0.32D-09 0.18D-09 13.77
|
|
6 1 1 1.19495679 -0.74355380 -193.42040590 -0.00000050 -0.00000027 0.73D-11 0.43D-11 16.85
|
|
7 1 1 1.19495695 -0.74355385 -193.42040595 -0.00000005 -0.00000004 0.21D-12 0.11D-12 19.91
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19495695 -0.68506676 -193.36191887
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00579963 0.00281887
|
|
Space S -0.11266751 0.04643124
|
|
Space P -0.56659962 0.14570684
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.8%
|
|
S 9.8% 4.6%
|
|
P 0.3% 72.9% 3.7%
|
|
|
|
Initialization: 1.5%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 19.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00281887 gnorms= 0.04643124 gnormp= 0.14570684 gnorm= 1.19495695
|
|
ecorri= -0.00579963 ecorrs= -0.11266751 ecorrp= -0.56659962 ecorr= -0.74355385
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220/02222\0 0.9160941
|
|
22222222/002222\0 0.3305320
|
|
2222222//\02222\0 -0.1026807
|
|
222222202/02222\0 -0.0708034
|
|
222222200/02222\2 -0.0661497
|
|
2222222/0\/2222\0 -0.0658148
|
|
2222222/\/022220\ 0.0652611
|
|
222222220/022220\ -0.0605178
|
|
22222220//\2222\0 -0.0556882
|
|
2222222//\022220\ 0.0531953
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00281887 -0.00579963 0.73096427
|
|
Singles 0.04643124 -0.11266751 -0.24457284
|
|
Pairs 0.14570684 -0.56659959 -1.22994528
|
|
Total 1.19495695 -0.68506673 -0.74355385
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.67685210
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.83397012
|
|
One electron energy -564.87998573
|
|
Two electron energy 214.56956390
|
|
Virial quotient -1.00304114
|
|
Correlation energy -0.74355385
|
|
!RSPT2 STATE 1.3 Energy -193.420405950847
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 1.79554411
|
|
Dipole moment /Debye 0.00000000 0.00000000 4.56351900
|
|
|
|
!RSPT expec <1.3|H|1.3> -193.328665993649
|
|
|
|
Correlation energy -0.77888955
|
|
!RSPT3 STATE 1.3 Energy -193.455741651317
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 507.28 85.22 95.43 85.83 84.92 101.57 11.04 43.15 0.01
|
|
REAL TIME * 527.10 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 40 conf 48 CSFs
|
|
N elec internal: 10122 conf 23370 CSFs
|
|
N-1 el internal: 8300 conf 29770 CSFs
|
|
N-2 el internal: 3211 conf 17900 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 346 ( 118 68 104 56 )
|
|
|
|
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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -192.65660856
|
|
1 -192.67685210
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-04
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 29770
|
|
|
|
Number of internal configurations: 8854
|
|
Number of singly external configurations: 2174768
|
|
Number of doubly external configurations: 4242404
|
|
Total number of contracted configurations: 6426026
|
|
Total number of uncontracted configurations: 280988226
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.58D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411839
|
|
Zeroth-order valence energy: -11.57036553
|
|
Zeroth-order total energy: -91.85446805
|
|
First-order energy: -100.80214051
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3555272 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 495754 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.05703083 -0.01710925 -192.67371781 -0.01710925 -0.72434353 0.57D-01 0.15D+00 2.42
|
|
2 1 2 1.21366305 -0.79130087 -193.44790943 -0.77419162 0.00003245 0.12D-03 0.20D-03 5.50
|
|
3 1 2 1.21324146 -0.79196420 -193.44857276 -0.00066333 -0.00059661 0.32D-05 0.72D-06 8.57
|
|
4 1 2 1.21334098 -0.79200181 -193.44861037 -0.00003761 0.00000452 0.18D-07 0.38D-07 11.63
|
|
5 1 2 1.21334550 -0.79200329 -193.44861185 -0.00000148 -0.00000608 0.11D-08 0.26D-09 14.69
|
|
6 1 2 1.21334658 -0.79200360 -193.44861216 -0.00000031 0.00000007 0.11D-10 0.19D-10 17.76
|
|
7 1 2 1.21334668 -0.79200363 -193.44861219 -0.00000003 -0.00000009 0.77D-12 0.20D-12 20.82
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.21334668 -0.72799963 -193.38460819
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00517254 0.00252295
|
|
Space S -0.13057348 0.05719970
|
|
Space P -0.59225361 0.15362403
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.1%
|
|
S 9.4% 4.4%
|
|
P 0.2% 69.5% 3.5%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 20.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00252295 gnorms= 0.05719970 gnormp= 0.15362403 gnorm= 1.21334668
|
|
ecorri= -0.00517254 ecorrs= -0.13057348 ecorrp= -0.59225361 ecorr= -0.79200363
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/002222\0 0.9119276
|
|
222222220/02222\0 -0.3321897
|
|
2222222200/2222\0 0.1329739
|
|
2222222/2002222\0 -0.1276308
|
|
22222220/002222\2 -0.0601500
|
|
2222222//\02222\0 0.0568868
|
|
2222222/\0/22220\ 0.0561996
|
|
2222222200/22220\ -0.0539939
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00252295 -0.00517253 0.78074904
|
|
Singles 0.05719970 -0.13057348 -0.28410639
|
|
Pairs 0.15362403 -0.59225361 -1.28864628
|
|
Total 1.21334668 -0.72799962 -0.79200363
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.65660856
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.15106491
|
|
One electron energy -567.96299981
|
|
Two electron energy 217.62437175
|
|
Virial quotient -1.00154049
|
|
Correlation energy -0.79200363
|
|
!RSPT2 STATE 2.3 Energy -193.448612190618
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.75912047
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.92936541
|
|
|
|
!RSPT expec <2.3|H|2.3> -193.331724799469
|
|
|
|
Correlation energy -0.81915005
|
|
!RSPT3 STATE 2.3 Energy -193.475758615953
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 593.23 85.94 85.22 95.43 85.83 84.92 101.57 11.04 43.15 0.01
|
|
REAL TIME * 614.72 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -193.475758615953
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-193.47575862 -193.45574165 -193.69849899 -193.47892754 -193.45845482 -193.69897421 -192.65660856
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|