1633 lines
68 KiB
Plaintext
1633 lines
68 KiB
Plaintext
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Working directory : /state/partition1/1194976/molpro.aNivABpwR6/
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Global scratch directory : /state/partition1/1194976/molpro.aNivABpwR6/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1194976/molpro.aNivABpwR6/
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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(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation
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memory,2000,m
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file,2,cyclop_sa3cas4_avtz_3a1.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,9,3,6,2
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closed,9,1,6,0
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wf,36,1,0
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wf,36,1,2
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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,36,1,2}
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{RS3,shift=0.3
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wf,36,1,2
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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,36,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,2
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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= 0.10 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(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calcu
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64 bit serial version DATE: 11-Jan-22 TIME: 12:12:45
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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_3a1.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) = -0.12361004 -0.10347334 -0.15285747
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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) = -192.90028133 -192.71943386 -192.55725391
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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) = 3.25887104 3.25887104 3.25887104
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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 -0.51280701
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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 0.01
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REAL TIME * 0.18 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: 15.22 SEC
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SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.28 SEC, REAL TIME: 8.26 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 * 43.12 42.99 0.01
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REAL TIME * 51.65 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: 4 ( 0 2 0 2 )
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Number of external orbitals: 348 ( 118 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: 12 (20 determinants, 36 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1
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Number of states: 2
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Number of CSFs: 7 (8 determinants, 16 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: 2010 ( 2 closed/active, 1756 closed/virtual, 0 active/active, 252 active/virtual )
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Total number of variables: 2046
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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 -192.72565637 -192.72565637 -0.00000000 0.00000003 0.00000001 0.00000000 0.22E-07 8.02
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.19E-08)
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Final energy: -192.72565637
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 1 1 s 0.99864
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2.1 2.00000 0.00000 2 1 s 0.28141 4 1 s 0.96014
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3.1 2.00000 0.00000 2 1 s 0.95781 4 1 s -0.28225
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4.1 2.00000 0.00000 1 2 s 0.37702 1 4 s -0.27797 2 2 s 0.55213 4 2 s 0.57073
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5.1 2.00000 0.00000 1 2 s -0.60446 1 4 s 0.28774 2 1 pz 0.28062 4 2 s 0.58274
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6 1 s -0.38034
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6.1 2.00000 0.00000 1 2 s 0.32399 2 2 s -0.52098 4 2 s 0.26415 4 1 pz 0.35554
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4 1 py -0.27752 6 1 s 0.37148 8 1 s -0.43137 10 1 s 0.25823
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7.1 2.00000 0.00000 2 1 py 0.45247 4 1 pz 0.38752 4 1 py 0.29913 8 1 s 0.46872
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10 1 s 0.47778
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8.1 2.00000 0.00000 1 1 pz -0.31390 2 1 pz 0.55870 4 1 pz -0.34509 4 1 py 0.59353
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6 1 s 0.34224 8 1 s -0.37483
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9.1 2.00000 0.00000 1 4 s -0.25846 1 1 pz 0.48392 2 1 py -0.33718 4 4 s 0.26320
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4 1 pz 0.27844 4 1 py 0.50522 6 1 s -0.37427 8 1 s -0.27016
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10 1 s 0.50423
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1.2 2.00000 0.00000 1 1 px 0.63631 6 1 s 0.78576 6 3 s -0.40536
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2.2 1.00000 0.00000 2 1 px 0.42663 4 1 px 0.65223 6 1 s -0.29642
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3.2 1.00000 0.00000 2 1 px -0.73543 4 1 px 0.53502 6 1 s 0.32028
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1.3 2.00000 0.00000 2 1 s 0.39163 4 1 s 0.92061
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2.3 2.00000 0.00000 2 1 s 0.92110 4 1 s -0.39127
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3.3 2.00000 0.00000 2 2 s 0.73152 2 4 s -0.25889 4 2 s 0.51637 8 1 s 0.29205
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4.3 2.00000 0.00000 1 1 py -0.27319 2 2 s -0.37255 2 1 pz 0.37638 4 2 s 0.52147
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8 1 s -0.39684 8 3 s 0.27602 10 1 s 0.51139 10 3 s -0.31717
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5.3 2.00000 0.00000 2 4 s 0.32445 2 1 py 0.45511 2 1 pz -0.40905 4 4 s 0.28208
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4 1 pz 0.59981 8 1 s 0.49498 8 3 s -0.27066 10 1 s 0.53429
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10 3 s -0.28144
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6.3 2.00000 0.00000 1 1 py -0.55418 2 1 py 0.52755 2 1 pz 0.39794 4 1 pz -0.25470
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8 1 s 0.43976 10 1 s -0.31726
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1.4 1.00000 0.00000 2 1 px 0.69314 4 1 px 0.50889
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2.4 1.00000 0.00000 2 1 px 0.54095 2 3 px 0.26244 2 4 px 0.50516 4 1 px -0.77921
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4 3 px -0.32017 4 4 px -0.74227
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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20 20 0.96100716
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22 00 -0.16368330
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ba ab -0.10072602
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ab ba -0.10072602
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02 20 -0.08033703
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20 02 -0.07747613
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00 22 -0.06761770
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bb aa 0.06488289
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aa bb 0.06488289
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Energy: -192.90028133
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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aa 20 -0.68753487 0.69871268
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20 aa 0.68951578 0.69701412
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02 aa -0.12433848 -0.04576694
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aa 02 0.12101404 -0.04206561
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ab aa -0.06989871 0.09742500
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aa ba -0.07720508 -0.09147419
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ba aa 0.08037521 -0.04896951
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aa ab 0.06672858 0.04301870
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Energy: -192.71943386 -192.55725391
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Results for state 1.1 Singlet
|
|
=============================
|
|
!MCSCF STATE 1.1 Singlet Energy -192.900281332482
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.73265915
|
|
One electron energy -570.11720755
|
|
Two electron energy 220.32691034
|
|
Virial ratio 2.00086971
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.12361006
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.31416485
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -192.719433859746
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.98293547
|
|
One electron energy -569.39704883
|
|
Two electron energy 219.78759910
|
|
Virial ratio 1.99863459
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.10347338
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.26298587
|
|
|
|
Results for state 2.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 2.1 Triplet Energy -192.557253909394
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.95159077
|
|
One electron energy -569.46352038
|
|
Two electron energy 220.01625059
|
|
Virial ratio 1.99795629
|
|
|
|
!MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 -0.15285750
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.38849957
|
|
|
|
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 Singlet|DMZ|1.1 Singlet> -0.123610055968 au = -0.314164846047 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.103473380648 au = -0.262985874787 Debye
|
|
!MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> -0.152857502630 au = -0.388499571534 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.23171 1 1 s 0.99864
|
|
2.1 2.00000 -11.22649 2 1 s 0.28141 4 1 s 0.96014
|
|
3.1 2.00000 -11.22374 2 1 s 0.95781 4 1 s -0.28225
|
|
4.1 2.00000 -1.15448 1 2 s 0.37702 1 4 s -0.27797 2 2 s 0.55213 4 2 s 0.57073
|
|
5.1 2.00000 -0.95627 1 2 s -0.60446 1 4 s 0.28774 2 1 pz 0.28062 4 2 s 0.58274
|
|
6 1 s -0.38034
|
|
6.1 2.00000 -0.75699 1 2 s 0.32399 2 2 s -0.52098 4 2 s 0.26415 4 1 pz 0.35554
|
|
4 1 py -0.27752 6 1 s 0.37148 8 1 s -0.43137 10 1 s 0.25823
|
|
7.1 2.00000 -0.69836 2 1 py 0.45247 4 1 pz 0.38752 4 1 py 0.29913 8 1 s 0.46872
|
|
10 1 s 0.47778
|
|
8.1 2.00000 -0.53028 1 1 pz -0.31390 2 1 pz 0.55870 4 1 pz -0.34509 4 1 py 0.59353
|
|
6 1 s 0.34224 8 1 s -0.37483
|
|
9.1 2.00000 -0.50981 1 4 s -0.25846 1 1 pz 0.48392 2 1 py -0.33718 4 4 s 0.26320
|
|
4 1 pz 0.27844 4 1 py 0.50522 6 1 s -0.37427 8 1 s -0.27016
|
|
10 1 s 0.50423
|
|
1.2 2.00000 -0.58662 1 1 px 0.63631 6 1 s 0.78576 6 3 s -0.40536
|
|
2.2 1.62917 -0.36829 2 1 px 0.41976 4 1 px 0.65719 6 1 s -0.29342
|
|
3.2 0.38565 0.07984 2 1 px -0.73938 4 1 px 0.52891 6 1 s 0.32303
|
|
1.3 2.00000 -11.22580 2 1 s 0.39163 4 1 s 0.92061
|
|
2.3 2.00000 -11.22369 2 1 s 0.92110 4 1 s -0.39127
|
|
3.3 2.00000 -0.96713 2 2 s 0.73152 2 4 s -0.25889 4 2 s 0.51637 8 1 s 0.29205
|
|
4.3 2.00000 -0.72860 1 1 py -0.27319 2 2 s -0.37255 2 1 pz 0.37638 4 2 s 0.52147
|
|
8 1 s -0.39684 8 3 s 0.27602 10 1 s 0.51139 10 3 s -0.31717
|
|
5.3 2.00000 -0.56401 2 4 s 0.32445 2 1 py 0.45511 2 1 pz -0.40905 4 4 s 0.28208
|
|
4 1 pz 0.59981 8 1 s 0.49498 8 3 s -0.27066 10 1 s 0.53429
|
|
10 3 s -0.28144
|
|
6.3 2.00000 -0.50343 1 1 py -0.55418 2 1 py 0.52755 2 1 pz 0.39794 4 1 pz -0.25470
|
|
8 1 s 0.43976 10 1 s -0.31726
|
|
1.4 1.61494 -0.25828 2 1 px 0.69768 4 1 px 0.50230
|
|
2.4 0.37025 0.18048 2 1 px 0.53508 2 3 px 0.26188 2 4 px 0.50488 4 1 px -0.78348
|
|
4 3 px -0.32024 4 4 px -0.74259
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
20 20 0.96069630
|
|
22 00 -0.16368330
|
|
ba ab -0.10096562
|
|
ab ba -0.10096562
|
|
02 20 -0.08007781
|
|
20 02 -0.07724901
|
|
00 22 -0.06761770
|
|
bb aa 0.06488289
|
|
aa bb 0.06488289
|
|
|
|
Energy: -192.90028133
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
aa 20 -0.68626293 0.69979467
|
|
20 aa 0.68804355 0.69831477
|
|
02 aa -0.12286625 -0.04706760
|
|
aa 02 0.11974210 -0.04314760
|
|
ab aa -0.07747555 0.09048518
|
|
ba aa 0.08795205 -0.04202969
|
|
aa ba -0.08401664 -0.08521459
|
|
aa ab 0.07354014 0.03675910
|
|
|
|
Energy: -192.71943386 -192.55725391
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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 * 53.43 10.31 42.99 0.01
|
|
REAL TIME * 65.28 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 855 conf 1230 CSFs
|
|
N-1 el internal: 1281 conf 3045 CSFs
|
|
N-2 el internal: 912 conf 3239 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: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.30 sec, npass= 1 Memory used: 4.57 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.90028133
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 3045
|
|
|
|
Number of internal configurations: 448
|
|
Number of singly external configurations: 229818
|
|
Number of doubly external configurations: 3438342
|
|
Total number of contracted configurations: 3668608
|
|
Total number of uncontracted configurations: 50916636
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.30D-01 FXMAX= 0.51D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17388352
|
|
Zeroth-order valence energy: -17.06297650
|
|
Zeroth-order total energy: -97.34684415
|
|
First-order energy: -95.55343719
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.03832730 -0.01149819 -192.91177952 -0.01149819 -0.71389325 0.38D-01 0.17D+00 6.27
|
|
2 1 1 1.20422039 -0.77357925 -193.67386058 -0.76208106 0.00153961 0.55D-04 0.64D-04 6.64
|
|
3 1 1 1.20243799 -0.77329628 -193.67357761 0.00028297 -0.00015876 0.28D-06 0.10D-06 7.02
|
|
4 1 1 1.20249317 -0.77331354 -193.67359487 -0.00001726 0.00000474 0.77D-09 0.11D-08 7.40
|
|
5 1 1 1.20249137 -0.77331298 -193.67359431 0.00000055 -0.00000049 0.10D-10 0.31D-11 7.77
|
|
6 1 1 1.20249147 -0.77331301 -193.67359435 -0.00000003 0.00000002 0.38D-13 0.56D-13 8.16
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20249147 -0.71256557 -193.61284690
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00309046 0.00160724
|
|
Space S -0.08692256 0.03691215
|
|
Space P -0.62255255 0.16397208
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.2%
|
|
S 1.1% 0.6%
|
|
P 0.4% 14.0% 5.8%
|
|
|
|
Initialization: 75.9%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 8.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00160724 gnorms= 0.03691215 gnormp= 0.16397208 gnorm= 1.20249147
|
|
ecorri= -0.00309046 ecorrs= -0.08692256 ecorrp= -0.62255255 ecorr= -0.77331301
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9606963
|
|
222222222222200 -0.1636833
|
|
2222222/\2222/\ 0.1370484
|
|
2222222//2222\\ 0.1123805
|
|
222222202222220 -0.0800778
|
|
222222220222202 -0.0772490
|
|
222222200222222 -0.0676177
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
62 1.4 1.4 27.1 27.1 1 1 1 0.05468608
|
|
|
|
|
|
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 0.00160724 -0.00309046 0.76660515
|
|
Singles 0.03691215 -0.08692256 -0.18866571
|
|
Pairs 0.16397208 -0.62255255 -1.35125245
|
|
Total 1.20249147 -0.71256557 -0.77331301
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90028133
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.17508355
|
|
One electron energy -569.66195527
|
|
Two electron energy 219.09834505
|
|
Virial quotient -1.00258062
|
|
Correlation energy -0.77331301
|
|
!RSPT2 STATE 1.1 Energy -193.673594345325
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.12251500
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.31138168
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.564586219109
|
|
|
|
Correlation energy -0.79882096
|
|
!RSPT3 STATE 1.1 Energy -193.699102288450
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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 * 76.88 23.45 10.31 42.99 0.01
|
|
REAL TIME * 90.26 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 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 5 conf 7 CSFs
|
|
N elec internal: 805 conf 1555 CSFs
|
|
N-1 el internal: 995 conf 4083 CSFs
|
|
N-2 el internal: 472 conf 4433 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: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.71943386
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-04
|
|
Number of N-2 electron functions: 221
|
|
Number of N-1 electron functions: 4083
|
|
|
|
Number of internal configurations: 539
|
|
Number of singly external configurations: 309570
|
|
Number of doubly external configurations: 3372094
|
|
Total number of contracted configurations: 3682203
|
|
Total number of uncontracted configurations: 69586319
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17388352
|
|
Zeroth-order valence energy: -16.75451582
|
|
Zeroth-order total energy: -97.03838346
|
|
First-order energy: -95.68105040
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 454399 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 321294 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 1.04031145 -0.01209344 -192.73152730 -0.01209344 -0.71214321 0.40D-01 0.17D+00 0.18
|
|
2 1 1 1.21178750 -0.77827389 -193.49770775 -0.76618046 0.00049982 0.41D-04 0.37D-04 0.62
|
|
3 1 1 1.21217178 -0.77852545 -193.49795931 -0.00025156 -0.00008485 0.32D-06 0.56D-07 1.06
|
|
4 1 1 1.21220542 -0.77853599 -193.49796985 -0.00001054 0.00000071 0.87D-09 0.17D-08 1.51
|
|
5 1 1 1.21220617 -0.77853621 -193.49797007 -0.00000022 -0.00000033 0.28D-10 0.30D-11 1.94
|
|
6 1 1 1.21220628 -0.77853625 -193.49797011 -0.00000003 0.00000000 0.11D-12 0.19D-12 2.37
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.21220628 -0.71487436 -193.43430822
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00277361 0.00212563
|
|
Space S -0.08224186 0.03992991
|
|
Space P -0.62985889 0.17015074
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.4%
|
|
S 5.1% 4.2%
|
|
P 1.3% 59.1% 17.7%
|
|
|
|
Initialization: 5.1%
|
|
Other: 7.2%
|
|
|
|
Total CPU: 2.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00212563 gnorms= 0.03992991 gnormp= 0.17015074 gnorm= 1.21220628
|
|
ecorri= -0.00277361 ecorrs= -0.08224186 ecorrp= -0.62985889 ecorr= -0.77853625
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222// 0.6880436
|
|
2222222//222220 -0.6862629
|
|
2222222022222// -0.1228663
|
|
2222222//222202 0.1197421
|
|
2222222/\2222// -0.1169750
|
|
2222222//2222/\ 0.0849168
|
|
2222222//2222\/ -0.0728763
|
|
|
|
|
|
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 0.00212563 -0.00277361 0.77249501
|
|
Singles 0.03992991 -0.08224185 -0.17913152
|
|
Pairs 0.17015074 -0.62985889 -1.37189974
|
|
Total 1.21220628 -0.71487435 -0.77853625
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.71943386
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.52692997
|
|
One electron energy -569.23511412
|
|
Two electron energy 218.84712814
|
|
Virial quotient -0.99985036
|
|
Correlation energy -0.77853625
|
|
!RSPT2 STATE 1.1 Energy -193.497970106517
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10591019
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.26917921
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.375070790371
|
|
|
|
Correlation energy -0.79476720
|
|
!RSPT3 STATE 1.1 Energy -193.514201064126
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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 * 95.02 18.14 23.45 10.31 42.99 0.01
|
|
REAL TIME * 109.44 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: 1 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 5 conf 7 CSFs
|
|
N elec internal: 805 conf 1555 CSFs
|
|
N-1 el internal: 995 conf 4083 CSFs
|
|
N-2 el internal: 472 conf 4433 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: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -192.55725391
|
|
1 -192.71943386
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
|
|
Number of N-2 electron functions: 221
|
|
Number of N-1 electron functions: 4083
|
|
|
|
Number of internal configurations: 539
|
|
Number of singly external configurations: 309570
|
|
Number of doubly external configurations: 3372094
|
|
Total number of contracted configurations: 3682203
|
|
Total number of uncontracted configurations: 69586319
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17388352
|
|
Zeroth-order valence energy: -16.75637876
|
|
Zeroth-order total energy: -97.04024641
|
|
First-order energy: -95.51700750
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 454399 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 321294 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 1.09712039 -0.02913612 -192.58639003 -0.02913612 -0.79593403 0.97D-01 0.17D+00 0.19
|
|
2 1 2 1.27574282 -0.88272836 -193.43998227 -0.85359224 0.00133712 0.12D-03 0.12D-03 0.62
|
|
3 1 2 1.27555745 -0.88302967 -193.44028358 -0.00030131 -0.00026296 0.12D-05 0.19D-06 1.06
|
|
4 1 2 1.27560681 -0.88304573 -193.44029964 -0.00001606 0.00000261 0.51D-08 0.29D-08 1.50
|
|
5 1 2 1.27560682 -0.88304574 -193.44029965 -0.00000001 -0.00000097 0.95D-10 0.18D-10 1.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.27560682 -0.80036369 -193.35761760
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00635350 0.00622794
|
|
Space S -0.15406921 0.09578726
|
|
Space P -0.63994098 0.17359162
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 5.2% 4.1%
|
|
P 1.5% 57.7% 18.0%
|
|
|
|
Initialization: 6.7%
|
|
Other: 6.2%
|
|
|
|
Total CPU: 1.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00622794 gnorms= 0.09578726 gnormp= 0.17359162 gnorm= 1.27560682
|
|
ecorri= -0.00635350 ecorrs= -0.15406921 ecorrp= -0.63994098 ecorr= -0.88304574
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.6997947
|
|
2222222202222// 0.6983148
|
|
2222222/\2222// 0.0937022
|
|
2222222//2222\/ -0.0893593
|
|
|
|
Internal coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2/222220 -0.0538418
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
2222222202222/0 4.4 0.0651285
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00622794 -0.00635348 0.86902604
|
|
Singles 0.09578726 -0.15406921 -0.33997085
|
|
Pairs 0.17359162 -0.63994098 -1.41210093
|
|
Total 1.27560682 -0.80036367 -0.88304574
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.55725391
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.31364024
|
|
One electron energy -568.84413639
|
|
Two electron energy 218.51382086
|
|
Virial quotient -1.00065520
|
|
Correlation energy -0.88304574
|
|
!RSPT2 STATE 2.1 Energy -193.440299648733
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.16289627
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.41401391
|
|
|
|
!RSPT expec <2.1|H|2.1> -193.240780207227
|
|
|
|
Correlation energy -0.87191093
|
|
!RSPT3 STATE 2.1 Energy -193.429164837899
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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 * 112.73 17.71 18.14 23.45 10.31 42.99 0.01
|
|
REAL TIME * 128.13 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: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 855 conf 1230 CSFs
|
|
N-1 el internal: 1281 conf 3045 CSFs
|
|
N-2 el internal: 912 conf 3239 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: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 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 -192.90028133
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 3045
|
|
|
|
Number of internal configurations: 448
|
|
Number of singly external configurations: 229818
|
|
Number of doubly external configurations: 3438342
|
|
Total number of contracted configurations: 3668608
|
|
Total number of uncontracted configurations: 50916636
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.30D-01 FXMAX= 0.51D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17388352
|
|
Zeroth-order valence energy: -10.63763224
|
|
Zeroth-order total energy: -90.92149988
|
|
First-order energy: -101.97878145
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.03657634 -0.01097290 -192.91125423 -0.01097290 -0.71111003 0.37D-01 0.17D+00 0.21
|
|
2 1 1 1.20166927 -0.77010282 -193.67038415 -0.75912992 0.00146858 0.46D-04 0.60D-04 0.59
|
|
3 1 1 1.19994363 -0.76982183 -193.67010316 0.00028099 -0.00014982 0.24D-06 0.90D-07 0.96
|
|
4 1 1 1.19999447 -0.76983772 -193.67011905 -0.00001589 0.00000430 0.61D-09 0.87D-09 1.34
|
|
5 1 1 1.19999290 -0.76983723 -193.67011856 0.00000049 -0.00000044 0.78D-11 0.23D-11 1.72
|
|
6 1 1 1.19999299 -0.76983726 -193.67011859 -0.00000003 0.00000002 0.28D-13 0.42D-13 2.09
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.19999299 -0.70983936 -193.61012069
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00301093 0.00151503
|
|
Space S -0.08532652 0.03529212
|
|
Space P -0.62150191 0.16318585
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.0%
|
|
S 4.8% 2.4%
|
|
P 1.4% 54.5% 21.5%
|
|
|
|
Initialization: 6.7%
|
|
Other: 7.7%
|
|
|
|
Total CPU: 2.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00151503 gnorms= 0.03529212 gnormp= 0.16318585 gnorm= 1.19999299
|
|
ecorri= -0.00301093 ecorrs= -0.08532652 ecorrp= -0.62150191 ecorr= -0.76983726
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9606963
|
|
222222222222200 -0.1636833
|
|
2222222/\2222/\ 0.1370484
|
|
2222222//2222\\ 0.1123805
|
|
222222202222220 -0.0800778
|
|
222222220222202 -0.0772490
|
|
222222200222222 -0.0676177
|
|
|
|
|
|
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 0.00151503 -0.00301093 0.76330641
|
|
Singles 0.03529212 -0.08532652 -0.18507718
|
|
Pairs 0.16318585 -0.62150191 -1.34806649
|
|
Total 1.19999299 -0.70983936 -0.76983726
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90028133
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.17896933
|
|
One electron energy -569.68868586
|
|
Two electron energy 219.12855139
|
|
Virial quotient -1.00254246
|
|
Correlation energy -0.76983726
|
|
!RSPT2 STATE 1.1 Energy -193.670118590482
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.12264074
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.31170125
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.565721720023
|
|
|
|
Correlation energy -0.79852380
|
|
!RSPT3 STATE 1.1 Energy -193.698805130200
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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 * 130.18 17.45 17.71 18.14 23.45 10.31 42.99 0.01
|
|
REAL TIME * 146.61 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 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 5 conf 7 CSFs
|
|
N elec internal: 805 conf 1555 CSFs
|
|
N-1 el internal: 995 conf 4083 CSFs
|
|
N-2 el internal: 472 conf 4433 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: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.71943386
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-04
|
|
Number of N-2 electron functions: 221
|
|
Number of N-1 electron functions: 4083
|
|
|
|
Number of internal configurations: 539
|
|
Number of singly external configurations: 309570
|
|
Number of doubly external configurations: 3372094
|
|
Total number of contracted configurations: 3682203
|
|
Total number of uncontracted configurations: 69586319
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17388352
|
|
Zeroth-order valence energy: -10.64987916
|
|
Zeroth-order total energy: -90.93374680
|
|
First-order energy: -101.78568706
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 454399 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 321294 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 1.03231016 -0.00969305 -192.72912691 -0.00969305 -0.69965499 0.32D-01 0.17D+00 0.19
|
|
2 1 1 1.19864146 -0.76149363 -193.48092749 -0.75180059 0.00046195 0.24D-04 0.23D-04 0.63
|
|
3 1 1 1.19894910 -0.76168424 -193.48111810 -0.00019060 -0.00006099 0.11D-06 0.25D-07 1.07
|
|
4 1 1 1.19897207 -0.76169135 -193.48112520 -0.00000711 0.00000056 0.18D-09 0.44D-09 1.51
|
|
5 1 1 1.19897213 -0.76169136 -193.48112522 -0.00000002 -0.00000016 0.44D-11 0.44D-12 1.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.19897213 -0.70199972 -193.42143358
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00233883 0.00133671
|
|
Space S -0.07553857 0.03194372
|
|
Space P -0.62412232 0.16569170
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 5.2% 3.6%
|
|
P 1.5% 57.7% 18.0%
|
|
|
|
Initialization: 6.7%
|
|
Other: 6.7%
|
|
|
|
Total CPU: 1.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00133671 gnorms= 0.03194372 gnormp= 0.16569170 gnorm= 1.19897213
|
|
ecorri= -0.00233883 ecorrs= -0.07553857 ecorrp= -0.62412232 ecorr= -0.76169136
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222// 0.6880436
|
|
2222222//222220 -0.6862629
|
|
2222222022222// -0.1228663
|
|
2222222//222202 0.1197421
|
|
2222222/\2222// -0.1169750
|
|
2222222//2222/\ 0.0849168
|
|
2222222//2222\/ -0.0728763
|
|
|
|
|
|
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 0.00133671 -0.00233883 0.75661595
|
|
Singles 0.03194372 -0.07553857 -0.16392335
|
|
Pairs 0.16569170 -0.62412232 -1.35438396
|
|
Total 1.19897213 -0.70199972 -0.76169136
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.71943386
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.49964685
|
|
One electron energy -569.19853213
|
|
Two electron energy 218.82739104
|
|
Virial quotient -0.99990428
|
|
Correlation energy -0.76169136
|
|
!RSPT2 STATE 1.1 Energy -193.481125222416
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10509054
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.26709601
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.380036096879
|
|
|
|
Correlation energy -0.79204370
|
|
!RSPT3 STATE 1.1 Energy -193.511477562102
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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 * 147.92 17.74 17.45 17.71 18.14 23.45 10.31 42.99 0.01
|
|
REAL TIME * 165.29 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: 1 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 5 conf 7 CSFs
|
|
N elec internal: 805 conf 1555 CSFs
|
|
N-1 el internal: 995 conf 4083 CSFs
|
|
N-2 el internal: 472 conf 4433 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: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -192.55725391
|
|
1 -192.71943386
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
|
|
Number of N-2 electron functions: 221
|
|
Number of N-1 electron functions: 4083
|
|
|
|
Number of internal configurations: 539
|
|
Number of singly external configurations: 309570
|
|
Number of doubly external configurations: 3372094
|
|
Total number of contracted configurations: 3682203
|
|
Total number of uncontracted configurations: 69586319
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17388352
|
|
Zeroth-order valence energy: -10.63796902
|
|
Zeroth-order total energy: -90.92183666
|
|
First-order energy: -101.63541725
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 454399 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 321294 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 1.06790368 -0.02037110 -192.57762501 -0.02037110 -0.77068263 0.68D-01 0.17D+00 0.20
|
|
2 1 2 1.23882225 -0.84556147 -193.40281538 -0.82519036 0.00115174 0.49D-04 0.63D-04 0.63
|
|
3 1 2 1.23855200 -0.84569702 -193.40295093 -0.00013556 -0.00016038 0.22D-06 0.56D-07 1.07
|
|
4 1 2 1.23858313 -0.84570679 -193.40296070 -0.00000977 0.00000161 0.46D-09 0.39D-09 1.50
|
|
5 1 2 1.23858234 -0.84570655 -193.40296046 0.00000024 -0.00000033 0.30D-11 0.11D-11 1.93
|
|
6 1 2 1.23858241 -0.84570657 -193.40296048 -0.00000002 0.00000000 0.14D-13 0.79D-14 2.37
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.23858241 -0.77413185 -193.33138576
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00499196 0.00318338
|
|
Space S -0.13551936 0.06679819
|
|
Space P -0.63362054 0.16860084
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.8%
|
|
S 4.6% 3.4%
|
|
P 0.8% 59.1% 18.1%
|
|
|
|
Initialization: 5.5%
|
|
Other: 7.6%
|
|
|
|
Total CPU: 2.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00318338 gnorms= 0.06679819 gnormp= 0.16860084 gnorm= 1.23858241
|
|
ecorri= -0.00499196 ecorrs= -0.13551936 ecorrp= -0.63362054 ecorr= -0.84570657
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.6997947
|
|
2222222202222// 0.6983148
|
|
2222222/\2222// 0.0937022
|
|
2222222//2222\/ -0.0893593
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00318338 -0.00499196 0.83479956
|
|
Singles 0.06679819 -0.13551935 -0.29609842
|
|
Pairs 0.16860084 -0.63362053 -1.38440771
|
|
Total 1.23858241 -0.77413185 -0.84570657
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.55725391
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.34902362
|
|
One electron energy -568.97955897
|
|
Two electron energy 218.68658261
|
|
Virial quotient -1.00027896
|
|
Correlation energy -0.84570657
|
|
!RSPT2 STATE 2.1 Energy -193.402960484352
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.16277571
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.41370750
|
|
|
|
!RSPT expec <2.1|H|2.1> -193.255101829691
|
|
|
|
Correlation energy -0.86434216
|
|
!RSPT3 STATE 2.1 Energy -193.421596065628
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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 * 166.08 18.16 17.74 17.45 17.71 18.14 23.45 10.31 42.99 0.01
|
|
REAL TIME * 184.47 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -193.421596065628
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-193.42159607 -193.51147756 -193.69880513 -193.42916484 -193.51420106 -193.69910229 -192.55725391
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|