1679 lines
72 KiB
Plaintext
1679 lines
72 KiB
Plaintext
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Working directory : /state/partition1/1194941/molpro.FTxZX7UKas/
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Global scratch directory : /state/partition1/1194941/molpro.FTxZX7UKas/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1194941/molpro.FTxZX7UKas/
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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= 0.01 sec
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***,cyclopentadiene, CASPT3(4,6)/aug-cc-pVTZ 1A1,1A2,2A2 calculation
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memory,2000,m
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file,2,cyclop_sa3cas4_avtz_a2.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,11,3,6,2
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closed,9,1,6,0
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wf,36,1,0
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wf,36,4,0
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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,36,4,0}
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{RS3,shift=0.3
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wf,36,4,0
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state,1,2}
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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,36,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,4,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * cyclopentadiene, CASPT3(4,6)/aug-cc-pVTZ 1A1,1A2,2A2 calculation
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64 bit serial version DATE: 11-Jan-22 TIME: 09:54:37
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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_sa3cas4_avtz_a2.wfu assigned. Implementation=df Size= 19.13 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) = -0.24172104 -0.38875776 -0.48637172
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.15300232
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_HOMO = 1.40000000
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_EHOMO = -0.30664540
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_LUMO = 10.10000000
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_ELUMO = 0.03072019
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_ENERGY(1:3) = -192.89702800 -192.70547185 -192.68466268
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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 = 2140.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 07-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 = 15:08:02
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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) = 3.52298092 3.52298092 3.52298092
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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) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -4.67706284
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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 7 19.13 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.19 SEC
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DISK USED * 30.62 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: 11.54 SEC, REAL TIME: 15.26 SEC
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SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.35 SEC, REAL TIME: 8.30 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 1000 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 7 19.13 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 43.19 43.06 0.02
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REAL TIME * 51.79 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 ( 2 2 0 2 )
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Number of external orbitals: 346 ( 116 70 104 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: 33 (57 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=4
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Number of states: 2
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Number of CSFs: 24 (56 determinants, 225 intermediate states)
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Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2140.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2242 ( 20 closed/active, 1738 closed/virtual, 0 active/active, 484 active/virtual )
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Total number of variables: 2411
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 4 4 0 -192.76238751 -192.76238751 0.00000000 0.00000001 0.00000000 0.00000000 0.16E-07 6.28
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.76E-09)
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Final energy: -192.76238751
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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 0.98395
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2.1 2.00000 0.00000 4 1 s 0.98448
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3.1 2.00000 0.00000 1 1 s 1.00048
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4.1 2.00000 0.00000 1 2 s 0.35764 1 4 s -0.27587 2 2 s 0.55866 4 2 s 0.58261
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5.1 2.00000 0.00000 1 2 s -0.60691 1 4 s 0.29682 2 1 pz 0.28867 4 2 s 0.58106
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6 1 s -0.36496
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6.1 2.00000 0.00000 1 2 s 0.33849 2 2 s -0.52558 2 1 py -0.25624 4 2 s 0.25463
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4 1 pz 0.34029 4 1 py -0.30631 6 1 s 0.34711 8 1 s -0.45363
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8 3 s 0.25513
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7.1 2.00000 0.00000 1 1 pz -0.25203 2 1 py 0.44504 4 1 pz 0.42745 4 1 py 0.27770
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8 1 s 0.43976 10 1 s 0.49324
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8.1 2.00000 0.00000 1 1 pz -0.25720 2 1 pz 0.53259 4 1 pz -0.29065 4 1 py 0.65838
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6 1 s 0.30575 8 1 s -0.40851
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9.1 2.00000 0.00000 1 4 s -0.27516 1 1 pz 0.52732 2 1 pz -0.25121 2 1 py -0.33007
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4 4 s 0.26455 4 1 pz 0.32156 4 1 py 0.43302 6 1 s -0.42834
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10 1 s 0.48118
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10.1 1.00000 0.00000 1 4 s -0.57629 1 5 s 0.26330 1 4 pz 0.39863 2 4 s -0.83026
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2 5 s -1.82915 2 3 py -0.44011 4 4 s -0.35751 4 5 s -0.73518
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4 3 pz -0.38573 4 4 pz -0.40744 4 4 py -0.39704 6 3 s 0.29305
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6 4 s 0.69345 8 3 s 1.07638 8 4 s 0.55632 10 3 s 0.85209
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10 4 s 1.09643
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11.1 1.00000 0.00000 1 4 s 0.47817 1 5 s 1.41744 1 4 pz -0.34598 2 4 s -0.55168
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2 5 s -3.50544 2 3 pz -0.40147 2 4 pz -0.84763 2 4 py 1.32257
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4 5 s 2.60093 4 3 pz -0.43045 4 4 pz -1.68176 4 4 py -0.80934
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6 3 s -0.73739 6 4 s -1.26165 8 3 s 0.62369 8 4 s -1.62225
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10 4 s 2.76011
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1.2 2.00000 0.00000 1 1 px 0.66566 6 1 s 0.81636 6 3 s -0.41603
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2.2 1.00000 0.00000 2 1 px 0.45070 4 1 px 0.67007
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3.2 1.00000 0.00000 2 1 px -0.88363 4 1 px 0.63849 6 1 s 0.26151
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1.3 2.00000 0.00000 2 1 s 0.98928
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2.3 2.00000 0.00000 4 1 s 0.98872
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3.3 2.00000 0.00000 2 2 s 0.74111 2 4 s -0.26590 4 2 s 0.51944 8 1 s 0.28756
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4.3 2.00000 0.00000 1 1 py -0.27027 2 2 s -0.38167 2 1 pz 0.39445 4 2 s 0.52944
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8 1 s -0.40296 8 3 s 0.28472 10 1 s 0.49695 10 3 s -0.31719
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5.3 2.00000 0.00000 2 4 s 0.33405 2 1 py 0.47397 2 1 pz -0.40101 4 4 s 0.30045
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4 1 pz 0.60690 8 1 s 0.49479 8 3 s -0.28302 10 1 s 0.53790
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10 3 s -0.30830
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6.3 2.00000 0.00000 1 1 py -0.54162 2 1 py 0.53945 2 1 pz 0.41130 4 1 pz -0.26991
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8 1 s 0.43111 10 1 s -0.32867
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1.4 1.00000 0.00000 2 1 px 0.73608 4 1 px 0.48256
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2.4 1.00000 0.00000 2 1 px 0.70284 4 1 px -1.05090
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CI Coefficients of symmetry 1
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=============================
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00 20 20 0.95479148
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00 22 00 -0.16559021
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00 ab ba -0.10647557
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00 ba ab -0.10647557
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00 02 20 -0.08183648
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00 20 02 -0.07662875
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00 00 22 -0.07585369
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00 aa bb 0.07432362
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00 bb aa 0.07432362
|
|
|
|
Energy: -192.89702800
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
a0 20 b0 -0.68927384 -0.01084650
|
|
b0 20 a0 0.68927384 0.01084650
|
|
0b 20 a0 -0.01462350 0.68908994
|
|
0a 20 b0 0.01462350 -0.68908994
|
|
0b aa b0 -0.00470705 -0.07698503
|
|
0a bb a0 -0.00470705 -0.07698503
|
|
b0 aa b0 -0.07677813 -0.00895091
|
|
a0 bb a0 -0.07677813 -0.00895091
|
|
b0 02 a0 -0.07504047 -0.00661689
|
|
a0 02 b0 0.07504047 0.00661689
|
|
0b 02 a0 -0.00314056 -0.07500322
|
|
0a 02 b0 0.00314056 0.07500322
|
|
a0 ba 0b 0.05606112 0.00016694
|
|
b0 ab 0a 0.05606112 0.00016694
|
|
0a ba 0b -0.00171869 0.05589205
|
|
0b ab 0a -0.00171869 0.05589205
|
|
b0 00 a2 -0.05101948 0.00077921
|
|
a0 00 b2 0.05101948 -0.00077921
|
|
0a 00 b2 -0.00247976 0.05089076
|
|
0b 00 a2 0.00247976 -0.05089076
|
|
|
|
Energy: -192.70547185 -192.68466268
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -192.897028004776
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.37469687
|
|
One electron energy -571.69336259
|
|
Two electron energy 221.90631871
|
|
Virial ratio 1.99752983
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.24172103
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.61435333
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -192.705471851991
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.31604707
|
|
One electron energy -565.27335553
|
|
Two electron energy 215.67786780
|
|
Virial ratio 2.00202492
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.38875769
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.98805877
|
|
|
|
Results for state 2.4
|
|
=====================
|
|
!MCSCF STATE 2.4 Energy -192.684662675004
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.29765521
|
|
One electron energy -564.64566119
|
|
Two electron energy 215.07098264
|
|
Virial ratio 2.00201254
|
|
|
|
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.48637185
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.23615298
|
|
|
|
State-averaged charge density matrix saved on record 2140.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.241721027679 au = -0.614353329529 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.388757691522 au = -0.988058773619 Debye
|
|
!MCSCF expec <2.4|DMZ|2.4> -0.486371853623 au = -1.236152975732 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.31196 2 1 s 0.98395
|
|
2.1 2.00000 -11.30757 4 1 s 0.98448
|
|
3.1 2.00000 -11.28679 1 1 s 1.00048
|
|
4.1 2.00000 -1.23024 1 2 s 0.35764 1 4 s -0.27587 2 2 s 0.55866 4 2 s 0.58261
|
|
5.1 2.00000 -1.02281 1 2 s -0.60691 1 4 s 0.29682 2 1 pz 0.28867 4 2 s 0.58106
|
|
6 1 s -0.36496
|
|
6.1 2.00000 -0.82537 1 2 s 0.33849 2 2 s -0.52558 2 1 py -0.25624 4 2 s 0.25463
|
|
4 1 pz 0.34029 4 1 py -0.30631 6 1 s 0.34711 8 1 s -0.45363
|
|
8 3 s 0.25513
|
|
7.1 2.00000 -0.76835 1 1 pz -0.25203 2 1 py 0.44504 4 1 pz 0.42745 4 1 py 0.27770
|
|
8 1 s 0.43976 10 1 s 0.49324
|
|
8.1 2.00000 -0.60257 1 1 pz -0.25720 2 1 pz 0.53259 4 1 pz -0.29065 4 1 py 0.65838
|
|
6 1 s 0.30575 8 1 s -0.40851
|
|
9.1 2.00000 -0.57516 1 4 s -0.27516 1 1 pz 0.52732 2 1 pz -0.25121 2 1 py -0.33007
|
|
4 4 s 0.26455 4 1 pz 0.32156 4 1 py 0.43302 6 1 s -0.42834
|
|
10 1 s 0.48118
|
|
10.1 0.33349 0.00472 1 4 s -0.63295 1 4 pz 0.43978 2 4 s -0.75250 2 5 s -1.36360
|
|
2 3 py -0.44438 2 4 pz 0.28564 4 4 s -0.37935 4 5 s -1.06326
|
|
4 3 pz -0.32723 4 4 py -0.28977 6 3 s 0.38537 6 4 s 0.84980
|
|
8 3 s 0.98733 8 4 s 0.76014 10 3 s 0.83235 10 4 s 0.73271
|
|
11.1 0.33318 0.01933 1 4 s 0.40017 1 5 s 1.43952 1 4 pz -0.29190 2 4 s -0.65378
|
|
2 5 s -3.71140 2 3 pz -0.39201 2 4 pz -0.81771 2 4 py 1.32259
|
|
4 5 s 2.48492 4 3 pz -0.47644 4 4 pz -1.72017 4 4 py -0.85364
|
|
6 3 s -0.69363 6 4 s -1.16210 8 3 s 0.75682 8 4 s -1.53733
|
|
10 4 s 2.87811
|
|
1.2 2.00000 -0.62749 1 1 px 0.66566 6 1 s 0.81636 6 3 s -0.41603
|
|
2.2 1.93457 -0.48455 2 1 px 0.44410 4 1 px 0.67481
|
|
3.2 0.07051 0.10191 2 1 px -0.88697 4 1 px 0.63347 6 1 s 0.26265
|
|
1.3 2.00000 -11.31195 2 1 s 0.98928
|
|
2.3 2.00000 -11.30673 4 1 s 0.98872
|
|
3.3 2.00000 -1.04245 2 2 s 0.74111 2 4 s -0.26590 4 2 s 0.51944 8 1 s 0.28756
|
|
4.3 2.00000 -0.79804 1 1 py -0.27027 2 2 s -0.38167 2 1 pz 0.39445 4 2 s 0.52944
|
|
8 1 s -0.40296 8 3 s 0.28472 10 1 s 0.49695 10 3 s -0.31719
|
|
5.3 2.00000 -0.63687 2 4 s 0.33405 2 1 py 0.47397 2 1 pz -0.40101 4 4 s 0.30045
|
|
4 1 pz 0.60690 8 1 s 0.49479 8 3 s -0.28302 10 1 s 0.53790
|
|
10 3 s -0.30830
|
|
6.3 2.00000 -0.57375 1 1 py -0.54162 2 1 py 0.53945 2 1 pz 0.41130 4 1 pz -0.26991
|
|
8 1 s 0.43111 10 1 s -0.32867
|
|
1.4 1.28904 -0.28116 2 1 px 0.72025 4 1 px 0.50585
|
|
2.4 0.03920 0.25261 2 1 px 0.71906 4 1 px -1.03989
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
00 20 20 0.95615948
|
|
00 22 00 -0.16559021
|
|
00 ab ba -0.10624674
|
|
00 ba ab -0.10624674
|
|
00 02 20 -0.08184571
|
|
00 20 02 -0.07821703
|
|
00 00 22 -0.07585369
|
|
00 bb aa 0.07432362
|
|
00 aa bb 0.07432362
|
|
|
|
Energy: -192.89702800
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
a0 20 b0 -0.68477820 0.07838529
|
|
b0 20 a0 0.68477820 -0.07838529
|
|
0a 20 b0 -0.07336000 -0.68392207
|
|
0b 20 a0 0.07336000 0.68392207
|
|
0a bb a0 -0.01439197 -0.07659240
|
|
0b aa b0 -0.01439197 -0.07659240
|
|
0b 02 a0 -0.01241121 -0.07517375
|
|
0a 02 b0 0.01241121 0.07517375
|
|
b0 aa b0 -0.07464488 0.00096048
|
|
a0 bb a0 -0.07464488 0.00096048
|
|
a0 02 b0 0.07406509 -0.00345800
|
|
b0 02 a0 -0.07406509 0.00345800
|
|
b0 ab 0a 0.05650892 -0.00757651
|
|
a0 ba 0b 0.05650892 -0.00757651
|
|
0a ba 0b 0.00511918 0.05600354
|
|
0b ab 0a 0.00511918 0.05600354
|
|
a0 00 b2 0.05022924 -0.00717956
|
|
b0 00 a2 -0.05022924 0.00717956
|
|
|
|
Energy: -192.70547185 -192.68466268
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2933.04 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 54.53 11.34 43.06 0.02
|
|
REAL TIME * 64.17 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: 30 conf 33 CSFs
|
|
N elec internal: 10782 conf 24360 CSFs
|
|
N-1 el internal: 7772 conf 25282 CSFs
|
|
N-2 el internal: 2463 conf 9210 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 ( 2 2 0 2 )
|
|
Number of external orbitals: 346 ( 116 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.33 sec, npass= 1 Memory used: 5.74 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.89702800
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-05
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 25282
|
|
|
|
Number of internal configurations: 6300
|
|
Number of singly external configurations: 2071132
|
|
Number of doubly external configurations: 4293788
|
|
Total number of contracted configurations: 6371220
|
|
Total number of uncontracted configurations: 145247482
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17426700
|
|
Zeroth-order valence energy: -16.10326663
|
|
Zeroth-order total energy: -96.38751775
|
|
First-order energy: -96.50951025
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3427454 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 496284 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 1.05473818 -0.01642145 -192.91344946 -0.01642145 -0.73842725 0.55D-01 0.17D+00 7.28
|
|
2 1 1 1.21604994 -0.77581329 -193.67284129 -0.75939183 0.00564630 0.11D-02 0.85D-03 9.97
|
|
3 1 1 1.20247804 -0.77491634 -193.67194435 0.00089694 -0.00149926 0.31D-04 0.18D-04 12.66
|
|
4 1 1 1.20365598 -0.77533367 -193.67236167 -0.00041732 0.00020352 0.12D-05 0.57D-06 15.34
|
|
5 1 1 1.20352008 -0.77529488 -193.67232288 0.00003879 -0.00003523 0.48D-07 0.22D-07 18.02
|
|
6 1 1 1.20354299 -0.77530185 -193.67232985 -0.00000697 0.00000601 0.21D-08 0.87D-09 20.71
|
|
7 1 1 1.20353902 -0.77530064 -193.67232865 0.00000121 -0.00000110 0.90D-10 0.37D-10 23.38
|
|
8 1 1 1.20353978 -0.77530087 -193.67232888 -0.00000023 0.00000020 0.40D-11 0.16D-11 26.05
|
|
9 1 1 1.20353963 -0.77530083 -193.67232883 0.00000004 -0.00000004 0.18D-12 0.70D-13 28.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.20353963 -0.71423894 -193.61126694
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00394465 0.00218940
|
|
Space S -0.10844595 0.04692209
|
|
Space P -0.60184834 0.15442814
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 8.0% 3.6%
|
|
P 0.2% 57.4% 4.0%
|
|
|
|
Initialization: 22.1%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 28.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00218940 gnorms= 0.04692209 gnormp= 0.15442814 gnorm= 1.20353963
|
|
ecorri= -0.00394465 ecorrs= -0.10844595 ecorrp= -0.60184834 ecorr= -0.77530083
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222200220222220 0.9561595
|
|
22222200222222200 -0.1655902
|
|
222222002/\2222/\ 0.1381702
|
|
222222002//2222\\ 0.1287320
|
|
22222200202222220 -0.0818462
|
|
22222200220222202 -0.0782167
|
|
22222200200222222 -0.0758534
|
|
|
|
|
|
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 0.00218940 -0.00394465 0.76673707
|
|
Singles 0.04692209 -0.10844596 -0.23543449
|
|
Pairs 0.15442814 -0.60184834 -1.30660341
|
|
Total 1.20353963 -0.71423895 -0.77530083
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.89702800
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.40974345
|
|
One electron energy -570.27353220
|
|
Two electron energy 219.71118749
|
|
Virial quotient -1.00135766
|
|
Correlation energy -0.77530083
|
|
!RSPT2 STATE 1.1 Energy -193.672328832628
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.18020226
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.45799847
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.562663430612
|
|
|
|
Correlation energy -0.80111864
|
|
!RSPT3 STATE 1.1 Energy -193.698146647274
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2933.04 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 145.77 91.24 11.34 43.06 0.02
|
|
REAL TIME * 158.08 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: 4 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 20 conf 24 CSFs
|
|
N elec internal: 9462 conf 22380 CSFs
|
|
N-1 el internal: 6045 conf 22125 CSFs
|
|
N-2 el internal: 1737 conf 9408 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 ( 2 2 0 2 )
|
|
Number of external orbitals: 346 ( 116 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.70547185
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.44D-04
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 22125
|
|
|
|
Number of internal configurations: 5636
|
|
Number of singly external configurations: 1805168
|
|
Number of doubly external configurations: 4288508
|
|
Total number of contracted configurations: 6099312
|
|
Total number of uncontracted configurations: 148001184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.59D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17426700
|
|
Zeroth-order valence energy: -19.78873734
|
|
Zeroth-order total energy: -100.07298847
|
|
First-order energy: -92.63248339
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2983533 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 477182 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 1.05074426 -0.01522328 -192.72069513 -0.01522328 -0.68012994 0.51D-01 0.14D+00 1.21
|
|
2 1 1 1.19901426 -0.75259906 -193.45807091 -0.73737578 -0.00066125 0.13D-03 0.14D-03 3.53
|
|
3 1 1 1.20329710 -0.75456253 -193.46003439 -0.00196348 -0.00036264 0.15D-05 0.44D-06 5.83
|
|
4 1 1 1.20348007 -0.75462132 -193.46009317 -0.00005878 -0.00001301 0.12D-07 0.11D-07 8.14
|
|
5 1 1 1.20349013 -0.75462439 -193.46009624 -0.00000307 -0.00000266 0.42D-09 0.11D-09 10.44
|
|
6 1 1 1.20349110 -0.75462466 -193.46009652 -0.00000028 -0.00000018 0.54D-11 0.55D-11 12.72
|
|
7 1 1 1.20349122 -0.75462470 -193.46009655 -0.00000003 -0.00000003 0.27D-12 0.77D-13 15.01
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20349122 -0.69357733 -193.39904918
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00636695 0.00344579
|
|
Space S -0.11514950 0.05126642
|
|
Space P -0.57206089 0.14877901
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.9%
|
|
S 10.3% 4.8%
|
|
P 0.5% 69.2% 5.6%
|
|
|
|
Initialization: 1.8%
|
|
Other: 3.0%
|
|
|
|
Total CPU: 15.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00344579 gnorms= 0.05126642 gnormp= 0.14877901 gnorm= 1.20349122
|
|
ecorri= -0.00636695 ecorrs= -0.11514950 ecorrp= -0.57206089 ecorr= -0.75462470
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/02202222\0 0.9684226
|
|
222222/02\/2222\0 -0.1136165
|
|
222222/02022222\0 -0.1047439
|
|
2222220/2202222\0 0.1037468
|
|
222222/02\/22220\ -0.0973939
|
|
222222/02002222\2 -0.0710349
|
|
222222/02/\2222\0 -0.0617879
|
|
222222/022022220\ 0.0578020
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00344579 -0.00636695 0.74076996
|
|
Singles 0.05126642 -0.11514949 -0.25056948
|
|
Pairs 0.14877901 -0.57206086 -1.24482518
|
|
Total 1.20349122 -0.69357730 -0.75462470
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.70547185
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.94283364
|
|
One electron energy -565.38806934
|
|
Two electron energy 215.03795691
|
|
Virial quotient -1.00268091
|
|
Correlation energy -0.75462470
|
|
!RSPT2 STATE 1.4 Energy -193.460096551177
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.41823870
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.06298713
|
|
|
|
!RSPT expec <1.4|H|1.4> -193.354119356075
|
|
|
|
Correlation energy -0.78064158
|
|
!RSPT3 STATE 1.4 Energy -193.486113435598
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2933.04 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 216.71 70.94 91.24 11.34 43.06 0.02
|
|
REAL TIME * 230.65 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: 4 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 20 conf 24 CSFs
|
|
N elec internal: 9462 conf 22380 CSFs
|
|
N-1 el internal: 6045 conf 22125 CSFs
|
|
N-2 el internal: 1737 conf 9408 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 ( 2 2 0 2 )
|
|
Number of external orbitals: 346 ( 116 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -192.68466268
|
|
1 -192.70547185
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-04
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 22125
|
|
|
|
Number of internal configurations: 5636
|
|
Number of singly external configurations: 1805168
|
|
Number of doubly external configurations: 4288508
|
|
Total number of contracted configurations: 6099312
|
|
Total number of uncontracted configurations: 148001184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17426700
|
|
Zeroth-order valence energy: -20.18687748
|
|
Zeroth-order total energy: -100.47112860
|
|
First-order energy: -92.21353407
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2983533 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 477182 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 1.05024178 -0.01507254 -192.69973521 -0.01507254 -0.67508635 0.50D-01 0.14D+00 1.74
|
|
2 1 2 1.19572367 -0.74794116 -193.43260384 -0.73286863 -0.00082188 0.14D-03 0.15D-03 4.05
|
|
3 1 2 1.20056485 -0.75013130 -193.43479398 -0.00219014 -0.00034962 0.15D-05 0.55D-06 6.36
|
|
4 1 2 1.20079484 -0.75020449 -193.43486716 -0.00007318 -0.00001488 0.16D-07 0.12D-07 8.66
|
|
5 1 2 1.20080724 -0.75020827 -193.43487094 -0.00000378 -0.00000266 0.52D-09 0.16D-09 10.96
|
|
6 1 2 1.20080847 -0.75020862 -193.43487130 -0.00000036 -0.00000021 0.96D-11 0.71D-11 13.24
|
|
7 1 2 1.20080863 -0.75020867 -193.43487134 -0.00000004 -0.00000003 0.44D-12 0.14D-12 15.54
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.20080863 -0.68996608 -193.37462875
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00655038 0.00359299
|
|
Space S -0.11528425 0.05082871
|
|
Space P -0.56813145 0.14638693
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.1%
|
|
S 10.0% 4.4%
|
|
P 0.5% 67.1% 5.5%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 15.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00359299 gnorms= 0.05082871 gnormp= 0.14638693 gnorm= 1.20080863
|
|
ecorri= -0.00655038 ecorrs= -0.11528425 ecorrp= -0.56813145 ecorr= -0.75020867
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220/2202222\0 0.9672119
|
|
2222220/2\/2222\0 -0.1115959
|
|
222222/02202222\0 -0.1108535
|
|
2222220/2022222\0 -0.1063112
|
|
2222220/2\/22220\ -0.0974703
|
|
2222220/2/\2222\0 -0.0720338
|
|
2222220/2002222\2 -0.0702870
|
|
2222220/22022220\ 0.0650620
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00359299 -0.00655038 0.73596402
|
|
Singles 0.05082871 -0.11528424 -0.25069997
|
|
Pairs 0.14638693 -0.56813143 -1.23547271
|
|
Total 1.20080863 -0.68996605 -0.75020867
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.68466268
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.94210303
|
|
One electron energy -564.83594276
|
|
Two electron energy 214.51105554
|
|
Virial quotient -1.00255397
|
|
Correlation energy -0.75020867
|
|
!RSPT2 STATE 2.4 Energy -193.434871341111
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.51293005
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.30365276
|
|
|
|
!RSPT expec <2.4|H|2.4> -193.332389713782
|
|
|
|
Correlation energy -0.77779622
|
|
!RSPT3 STATE 2.4 Energy -193.462458897876
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2933.04 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 288.14 71.43 70.94 91.24 11.34 43.06 0.02
|
|
REAL TIME * 303.77 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: 30 conf 33 CSFs
|
|
N elec internal: 10782 conf 24360 CSFs
|
|
N-1 el internal: 7772 conf 25282 CSFs
|
|
N-2 el internal: 2463 conf 9210 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 ( 2 2 0 2 )
|
|
Number of external orbitals: 346 ( 116 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.89702800
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-05
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 25282
|
|
|
|
Number of internal configurations: 6300
|
|
Number of singly external configurations: 2071132
|
|
Number of doubly external configurations: 4293788
|
|
Total number of contracted configurations: 6371220
|
|
Total number of uncontracted configurations: 145247482
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17426700
|
|
Zeroth-order valence energy: -9.68526983
|
|
Zeroth-order total energy: -89.96952095
|
|
First-order energy: -102.92750706
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3427454 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 496284 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 1.04797463 -0.01439239 -192.91142039 -0.01439239 -0.73247059 0.48D-01 0.17D+00 1.20
|
|
2 1 1 1.21064042 -0.76984093 -193.66686893 -0.75544854 0.00480702 0.67D-03 0.75D-03 3.90
|
|
3 1 1 1.19723137 -0.76861239 -193.66564039 0.00122854 -0.00124044 0.15D-04 0.12D-04 6.58
|
|
4 1 1 1.19833720 -0.76898841 -193.66601642 -0.00037603 0.00014986 0.43D-06 0.29D-06 9.27
|
|
5 1 1 1.19822401 -0.76895547 -193.66598348 0.00003294 -0.00002352 0.12D-07 0.84D-08 11.95
|
|
6 1 1 1.19824077 -0.76896054 -193.66598855 -0.00000507 0.00000350 0.39D-09 0.25D-09 14.63
|
|
7 1 1 1.19823826 -0.76895978 -193.66598779 0.00000076 -0.00000056 0.13D-10 0.83D-11 17.31
|
|
8 1 1 1.19823869 -0.76895991 -193.66598792 -0.00000013 0.00000009 0.44D-12 0.29D-12 19.98
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19823869 -0.70948830 -193.60651631
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00373783 0.00190196
|
|
Space S -0.10449300 0.04232878
|
|
Space P -0.60125747 0.15400795
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.5%
|
|
S 10.4% 4.6%
|
|
P 0.4% 72.2% 5.0%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 20.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00190196 gnorms= 0.04232878 gnormp= 0.15400795 gnorm= 1.19823869
|
|
ecorri= -0.00373783 ecorrs= -0.10449300 ecorrp= -0.60125747 ecorr= -0.76895991
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222200220222220 0.9561595
|
|
22222200222222200 -0.1655902
|
|
222222002/\2222/\ 0.1381702
|
|
222222002//2222\\ 0.1287320
|
|
22222200202222220 -0.0818462
|
|
22222200220222202 -0.0782167
|
|
22222200200222222 -0.0758534
|
|
|
|
|
|
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 0.00190196 -0.00373783 0.76085758
|
|
Singles 0.04232878 -0.10449298 -0.22650386
|
|
Pairs 0.15400795 -0.60125746 -1.30331363
|
|
Total 1.19823869 -0.70948828 -0.76895991
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.89702800
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.47227533
|
|
One electron energy -570.46666617
|
|
Two electron energy 219.91066238
|
|
Virial quotient -1.00100124
|
|
Correlation energy -0.76895991
|
|
!RSPT2 STATE 1.1 Energy -193.665987915269
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.19113778
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.48579197
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.564945032930
|
|
|
|
Correlation energy -0.80032397
|
|
!RSPT3 STATE 1.1 Energy -193.697351970909
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2933.04 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 370.77 82.63 71.43 70.94 91.24 11.34 43.06 0.02
|
|
REAL TIME * 388.33 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: 4 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 20 conf 24 CSFs
|
|
N elec internal: 9462 conf 22380 CSFs
|
|
N-1 el internal: 6045 conf 22125 CSFs
|
|
N-2 el internal: 1737 conf 9408 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 ( 2 2 0 2 )
|
|
Number of external orbitals: 346 ( 116 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.70547185
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.44D-04
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 22125
|
|
|
|
Number of internal configurations: 5636
|
|
Number of singly external configurations: 1805168
|
|
Number of doubly external configurations: 4288508
|
|
Total number of contracted configurations: 6099312
|
|
Total number of uncontracted configurations: 148001184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.59D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17426700
|
|
Zeroth-order valence energy: -13.57711692
|
|
Zeroth-order total energy: -93.86136804
|
|
First-order energy: -98.84410381
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2983533 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 477182 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 1.04501877 -0.01350563 -192.71897748 -0.01350563 -0.67283615 0.45D-01 0.14D+00 1.21
|
|
2 1 1 1.19089243 -0.74259151 -193.44806336 -0.72908588 -0.00065294 0.99D-04 0.13D-03 3.52
|
|
3 1 1 1.19503815 -0.74445345 -193.44992530 -0.00186194 -0.00032537 0.96D-06 0.35D-06 5.83
|
|
4 1 1 1.19520268 -0.74450592 -193.44997777 -0.00005247 -0.00001145 0.67D-08 0.55D-08 8.16
|
|
5 1 1 1.19521021 -0.74450821 -193.44998007 -0.00000229 -0.00000211 0.12D-09 0.50D-10 10.46
|
|
6 1 1 1.19521087 -0.74450840 -193.44998025 -0.00000019 -0.00000014 0.16D-11 0.11D-11 12.76
|
|
7 1 1 1.19521094 -0.74450842 -193.44998027 -0.00000002 -0.00000002 0.37D-13 0.15D-13 15.05
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19521094 -0.68594514 -193.39141699
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00604405 0.00301638
|
|
Space S -0.11028489 0.04556364
|
|
Space P -0.56961620 0.14663092
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.9%
|
|
S 10.4% 4.6%
|
|
P 0.5% 69.3% 5.7%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 15.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00301638 gnorms= 0.04556364 gnormp= 0.14663092 gnorm= 1.19521094
|
|
ecorri= -0.00604405 ecorrs= -0.11028489 ecorrp= -0.56961620 ecorr= -0.74450842
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/02202222\0 0.9684226
|
|
222222/02\/2222\0 -0.1136165
|
|
222222/02022222\0 -0.1047439
|
|
2222220/2202222\0 0.1037468
|
|
222222/02\/22220\ -0.0973939
|
|
222222/02002222\2 -0.0710349
|
|
222222/02/\2222\0 -0.0617879
|
|
222222/022022220\ 0.0578020
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00301638 -0.00604405 0.73138826
|
|
Singles 0.04556364 -0.11028489 -0.23940115
|
|
Pairs 0.14663092 -0.56961618 -1.23649553
|
|
Total 1.19521094 -0.68594511 -0.74450842
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.70547185
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.91129196
|
|
One electron energy -565.31735850
|
|
Two electron energy 214.97736235
|
|
Virial quotient -1.00279241
|
|
Correlation energy -0.74450842
|
|
!RSPT2 STATE 1.4 Energy -193.449980271893
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.41483306
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.05433141
|
|
|
|
!RSPT expec <1.4|H|1.4> -193.356782081389
|
|
|
|
Correlation energy -0.77845311
|
|
!RSPT3 STATE 1.4 Energy -193.483924965263
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2933.04 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 441.74 70.97 82.63 71.43 70.94 91.24 11.34 43.06 0.02
|
|
REAL TIME * 460.96 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: 4 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 20 conf 24 CSFs
|
|
N elec internal: 9462 conf 22380 CSFs
|
|
N-1 el internal: 6045 conf 22125 CSFs
|
|
N-2 el internal: 1737 conf 9408 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 ( 2 2 0 2 )
|
|
Number of external orbitals: 346 ( 116 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -192.68466268
|
|
1 -192.70547185
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-04
|
|
Number of N-2 electron functions: 283
|
|
Number of N-1 electron functions: 22125
|
|
|
|
Number of internal configurations: 5636
|
|
Number of singly external configurations: 1805168
|
|
Number of doubly external configurations: 4288508
|
|
Total number of contracted configurations: 6099312
|
|
Total number of uncontracted configurations: 148001184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17426700
|
|
Zeroth-order valence energy: -13.97567398
|
|
Zeroth-order total energy: -94.25992510
|
|
First-order energy: -98.42473757
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2983533 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 477182 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 1.04480991 -0.01344297 -192.69810565 -0.01344297 -0.66820546 0.45D-01 0.14D+00 1.75
|
|
2 1 2 1.18827518 -0.73854133 -193.42320400 -0.72509835 -0.00080975 0.11D-03 0.14D-03 4.05
|
|
3 1 2 1.19301965 -0.74064340 -193.42530607 -0.00210207 -0.00031581 0.96D-06 0.43D-06 6.35
|
|
4 1 2 1.19322996 -0.74070988 -193.42537255 -0.00006648 -0.00001323 0.82D-08 0.60D-08 8.65
|
|
5 1 2 1.19323980 -0.74071287 -193.42537555 -0.00000299 -0.00000215 0.15D-09 0.66D-10 10.94
|
|
6 1 2 1.19324066 -0.74071312 -193.42537579 -0.00000025 -0.00000016 0.24D-11 0.15D-11 13.24
|
|
7 1 2 1.19324074 -0.74071314 -193.42537581 -0.00000002 -0.00000002 0.59D-13 0.24D-13 15.52
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.19324074 -0.68274092 -193.36740359
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00620281 0.00312100
|
|
Space S -0.11051098 0.04543144
|
|
Space P -0.56602713 0.14468830
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.1%
|
|
S 10.1% 4.4%
|
|
P 0.5% 67.0% 5.5%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 15.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00312100 gnorms= 0.04543144 gnormp= 0.14468830 gnorm= 1.19324074
|
|
ecorri= -0.00620281 ecorrs= -0.11051098 ecorrp= -0.56602713 ecorr= -0.74071314
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220/2202222\0 0.9672119
|
|
2222220/2\/2222\0 -0.1115959
|
|
222222/02202222\0 -0.1108535
|
|
2222220/2022222\0 -0.1063112
|
|
2222220/2\/22220\ -0.0974703
|
|
2222220/2/\2222\0 -0.0720338
|
|
2222220/2002222\2 -0.0702870
|
|
2222220/22022220\ 0.0650620
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00312100 -0.00620281 0.72725412
|
|
Singles 0.04543144 -0.11051098 -0.23978915
|
|
Pairs 0.14468830 -0.56602711 -1.22817811
|
|
Total 1.19324074 -0.68274089 -0.74071314
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.68466268
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.90738382
|
|
One electron energy -564.75191237
|
|
Two electron energy 214.43652068
|
|
Virial quotient -1.00268518
|
|
Correlation energy -0.74071314
|
|
!RSPT2 STATE 2.4 Energy -193.425375814298
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.51430623
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.30715042
|
|
|
|
!RSPT expec <2.4|H|2.4> -193.334666468342
|
|
|
|
Correlation energy -0.77561101
|
|
!RSPT3 STATE 2.4 Energy -193.460273686350
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2933.04 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 513.21 71.47 70.97 82.63 71.43 70.94 91.24 11.34 43.06 0.02
|
|
REAL TIME * 534.07 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -193.460273686350
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-193.46027369 -193.48392497 -193.69735197 -193.46245890 -193.48611344 -193.69814665 -192.68466268
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|