1723 lines
71 KiB
Plaintext
1723 lines
71 KiB
Plaintext
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Working directory : /state/partition1/1198137/molpro.5e9Twp8lda/
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Global scratch directory : /state/partition1/1198137/molpro.5e9Twp8lda/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198137/molpro.5e9Twp8lda/
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id : irsamc
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Nodes nprocs
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compute-1-4.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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***,C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) states
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memory,2000,m
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file,2,c4h2_cas8_avtz_delta.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 1.29447700
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C 0.00000000 0.00000000 -1.29447700
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C 0.00000000 0.00000000 3.58448429
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C 0.00000000 0.00000000 -3.58448429
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H 0.00000000 0.00000000 5.58943003
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H 0.00000000 0.00000000 -5.58943003}
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BASIS=AVTZ
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INT
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{MULTI
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occ,5,2,2,0,4,2,2,0
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closed,5,0,0,0,4,0,0,0
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pspace,1.0
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wf,26,1,0
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wf,26,5,0
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wf,26,8,0
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state,2
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weight,0,1
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expec2,lzz
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,5,0}
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{RS3,shift=0.3
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wf,26,8,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,5,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,8,0
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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= 0.13 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 * C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) stat
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64 bit serial version DATE: 07-Feb-22 TIME: 09:56:20
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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 c4h2_cas8_avtz_delta.wfu assigned. Implementation=df Size= 19.43 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 = 26.00000000
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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(2:3) = 0.00000000 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.60000000
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_EHOMO = -0.37015986
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_LUMO = 5.50000000
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_ELUMO = 0.03481096
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_ENERGY(1:3) = -152.67977382 -152.44508685 -152.44508685
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 77.04494370
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 06-Aug-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/DIACETYLENE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:59:33
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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) = -0.00000000 -0.00000000 -0.00000000
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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) = 0.00000000 0.00000000 0.00000000
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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 -0.00000000
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_LZLZ(1:3) = -0.00000000 4.00000000 4.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.20 0.02
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REAL TIME * 0.42 SEC
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DISK USED * 30.91 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 D2h
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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 1.294477000
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2 C 6.00 0.000000000 0.000000000 -1.294477000
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3 C 6.00 0.000000000 0.000000000 3.584484290
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4 C 6.00 0.000000000 0.000000000 -3.584484290
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5 H 1.00 0.000000000 0.000000000 5.589430030
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6 H 1.00 0.000000000 0.000000000 -5.589430030
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Bond lengths in Bohr (Angstrom)
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1-2 2.588954000 1-3 2.290007290 2-4 2.290007290 3-5 2.004945740 4-6 2.004945740
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( 1.370015457) ( 1.211819671) ( 1.211819671) ( 1.060971595) ( 1.060971595)
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Bond angles
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1-2-4 179.99999829 1-3-5 180.00000000 2-1-3 179.99999829 2-4-6 180.00000000
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 49Ag + 27B3u + 27B2u + 12B1g + 49B1u + 27B2g + 27B3g + 12Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 18 ( 5Ag + 2B3u + 2B2u + 0B1g + 5B1u + 2B2g + 2B3g + 0Au )
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NUCLEAR REPULSION ENERGY 77.04494370
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EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
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1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
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1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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Eigenvalues of metric
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1 0.636E-05 0.160E-04 0.725E-04 0.415E-03 0.611E-03 0.788E-03 0.903E-03 0.134E-02
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2 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01
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3 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01
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4 0.170E-01 0.989E-01 0.131E+00 0.383E+00 0.470E+00 0.555E+00 0.763E+00 0.870E+00
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5 0.929E-06 0.332E-05 0.220E-04 0.304E-04 0.793E-04 0.202E-03 0.608E-03 0.719E-03
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6 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01
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7 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01
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8 0.454E-02 0.180E-01 0.516E-01 0.168E+00 0.297E+00 0.352E+00 0.678E+00 0.755E+00
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Contracted 2-electron integrals neglected if value below 1.0D-14
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AO integral compression algorithm 1 Integral accuracy 1.0D-14
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406.323 MB (compressed) written to integral file ( 82.9%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45905024. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999545 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 61293224. AND WROTE 38155832. INTEGRALS IN 110 RECORDS. CPU TIME: 2.63 SEC, REAL TIME: 3.40 SEC
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SORT2 READ 38155832. AND WROTE 45905024. INTEGRALS IN 1550 RECORDS. CPU TIME: 2.14 SEC, REAL TIME: 2.49 SEC
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FILE SIZES: FILE 1: 437.7 MBYTE, FILE 4: 461.4 MBYTE, TOTAL: 899.1 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 19 325.40 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 13.92 13.72 0.02
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REAL TIME * 16.41 SEC
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DISK USED * 876.91 MB
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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: 9 ( 5 0 0 0 4 0 0 0 )
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Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
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Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 468 (1252 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=5
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Number of states: 1
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Number of CSFs: 432 (1216 determinants, 4900 intermediate states)
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State symmetry 3
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=8
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Number of states: 2
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Number of CSFs: 432 (1216 determinants, 4900 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1
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1 2 2 1 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2
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1 1 2 1 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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Wavefunction dump at record 2141.2
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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
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Weight factors for state symmetry 3: 0.00000 0.33333
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Number of orbital rotations: 600 ( 0 closed/active, 400 closed/virtual, 0 active/active, 200 active/virtual )
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Total number of variables: 5500
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 10 65 0 -152.52331584 -152.52331584 -0.00000000 0.00004609 0.00000000 0.00000004 0.49E-07 0.93
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.96E-08)
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Final energy: -152.52331584
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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 0.99538
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2.1 2.00000 0.00000 3 1 s 0.99446
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3.1 2.00000 0.00000 1 2 s 0.83135 1 4 s -0.66501 1 5 s -0.31581 3 2 s 0.54748
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3 4 s 0.43160 3 1 pz -0.25415
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4.1 2.00000 0.00000 1 2 s -0.41884 1 4 s -0.47234 1 1 pz 0.67708 1 3 pz -0.35056
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3 2 s 0.60295 3 4 s 0.37336 5 1 s 0.38739
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5.1 2.00000 0.00000 1 1 pz -0.60075 3 1 pz 0.69934 5 1 s 0.67611 5 3 s -0.34035
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1.2 1.00000 0.00000 1 1 px 0.70955 3 1 px 0.50414
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2.2 1.00000 0.00000 1 1 px -0.56640 3 1 px 0.81460
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1.3 1.00000 0.00000 1 1 py 0.70955 3 1 py 0.50414
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2.3 1.00000 0.00000 1 1 py -0.56640 3 1 py 0.81460
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1.5 2.00000 0.00000 1 1 s 0.99352
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2.5 2.00000 0.00000 3 1 s -0.99448
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3.5 2.00000 0.00000 1 2 s 0.57241 1 5 s -0.25696 1 1 pz 0.41343 3 2 s 0.75334
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3 4 s -0.39360 3 1 pz -0.28927
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4.5 2.00000 0.00000 1 2 s -0.33552 1 3 pz -0.76435 3 2 s 0.32165 3 4 s 1.10048
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3 5 s 0.30421 3 1 pz 0.65847 3 3 pz -0.36540 5 1 s 0.75815
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5 3 s -0.32747
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1.6 1.00000 0.00000 1 1 px 0.54180 3 1 px 0.72900
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2.6 1.00000 0.00000 1 1 px -1.17312 1 3 px -0.25800 3 1 px 0.83123
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1.7 1.00000 0.00000 1 1 py 0.54180 3 1 py 0.72900
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2.7 1.00000 0.00000 1 1 py -1.17312 1 3 py -0.25800 3 1 py 0.83123
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CI Coefficients of symmetry 1
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=============================
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20 20 20 20 0.93402145
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20 22 20 00 -0.11469585
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22 20 00 20 -0.11469585
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2a 2b b0 a0 -0.07480272
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2b 2a a0 b0 -0.07480272
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ba 20 ab 20 0.06628149
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ab 20 ba 20 0.06628149
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20 ab 20 ba 0.06628149
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20 ba 20 ab 0.06628149
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20 02 20 20 -0.06260362
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02 20 20 20 -0.06260362
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Energy: -152.67977382
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CI Coefficients of symmetry 5
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=============================
|
|
|
|
2b 20 a0 20 -0.47264618
|
|
2a 20 b0 20 0.47264618
|
|
20 2b 20 a0 0.47264618
|
|
20 2a 20 b0 -0.47264618
|
|
b0 20 2a 20 -0.07046608
|
|
a0 20 2b 20 0.07046608
|
|
20 b0 20 2a 0.07046608
|
|
20 a0 20 2b -0.07046608
|
|
20 b2 20 a0 -0.05280079
|
|
20 a2 20 b0 0.05280079
|
|
a2 20 b0 20 -0.05280079
|
|
b2 20 a0 20 0.05280079
|
|
|
|
Energy: -152.44508685
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
20 2a b0 20 -0.46963722 0.47264618
|
|
2a 20 20 b0 0.46963722 0.47264618
|
|
20 2b a0 20 0.46963722 -0.47264618
|
|
2b 20 20 a0 -0.46963722 -0.47264618
|
|
b0 20 20 2a 0.07847951 -0.07046608
|
|
20 b0 2a 20 -0.07847951 -0.07046608
|
|
20 a0 2b 20 0.07847951 0.07046608
|
|
a0 20 20 2b -0.07847951 0.07046608
|
|
|
|
Energy: -152.46041654 -152.44508685
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -152.679773817072
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.51161693
|
|
One electron energy -357.05540358
|
|
Two electron energy 127.33068606
|
|
Virial ratio 2.00110258
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.5
|
|
=====================
|
|
!MCSCF STATE 1.5 Energy -152.445086851255
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.67481581
|
|
One electron energy -356.69831830
|
|
Two electron energy 127.20828775
|
|
Virial ratio 1.99849531
|
|
|
|
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.8
|
|
=====================
|
|
!MCSCF STATE 1.8 Energy -152.460416538840
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.68624715
|
|
One electron energy -356.70395466
|
|
Two electron energy 127.19859442
|
|
Virial ratio 1.99852095
|
|
|
|
!MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.8
|
|
=====================
|
|
!MCSCF STATE 2.8 Energy -152.445086851255
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.67481582
|
|
One electron energy -356.69831830
|
|
Two electron energy 127.20828775
|
|
Virial ratio 1.99849531
|
|
|
|
!MCSCF STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000
|
|
!MCSCF expec <1.5|LZLZ|1.5> 4.000000000000
|
|
!MCSCF expec <1.8|LZLZ|1.8> -0.000000000000
|
|
!MCSCF expec <2.8|LZLZ|2.8> 4.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.25819 1 1 s 0.99538
|
|
2.1 2.00000 -11.24198 3 1 s 0.99446
|
|
3.1 2.00000 -1.08613 1 2 s 0.83135 1 4 s -0.66501 1 5 s -0.31581 3 2 s 0.54748
|
|
3 4 s 0.43160 3 1 pz -0.25415
|
|
4.1 2.00000 -0.84060 1 2 s -0.41884 1 4 s -0.47234 1 1 pz 0.67708 1 3 pz -0.35056
|
|
3 2 s 0.60295 3 4 s 0.37336 5 1 s 0.38739
|
|
5.1 2.00000 -0.69669 1 1 pz -0.60075 3 1 pz 0.69934 5 1 s 0.67611 5 3 s -0.34035
|
|
1.2 1.94438 -0.47393 1 1 px 0.71190 3 1 px 0.50075
|
|
2.2 0.38160 0.07918 1 1 px -0.56345 3 1 px 0.81668
|
|
1.3 1.94438 -0.47393 1 1 py 0.71190 3 1 py 0.50075
|
|
2.3 0.38160 0.07918 1 1 py -0.56345 3 1 py 0.81668
|
|
1.5 2.00000 -11.25690 1 1 s 0.99352
|
|
2.5 2.00000 -11.24196 3 1 s -0.99448
|
|
3.5 2.00000 -1.01901 1 2 s 0.57241 1 5 s -0.25696 1 1 pz 0.41343 3 2 s 0.75334
|
|
3 4 s -0.39360 3 1 pz -0.28927
|
|
4.5 2.00000 -0.72480 1 2 s -0.33552 1 3 pz -0.76435 3 2 s 0.32165 3 4 s 1.10048
|
|
3 5 s 0.30421 3 1 pz 0.65847 3 3 pz -0.36540 5 1 s 0.75815
|
|
5 3 s -0.32747
|
|
1.6 1.62984 -0.32096 1 1 px 0.54413 3 1 px 0.72735
|
|
2.6 0.04418 0.41371 1 1 px -1.17204 1 3 px -0.25789 3 1 px 0.83268
|
|
1.7 1.62984 -0.32096 1 1 py 0.54413 3 1 py 0.72735
|
|
2.7 0.04418 0.41371 1 1 py -1.17204 1 3 py -0.25789 3 1 py 0.83268
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 20 20 20 0.93390801
|
|
20 22 20 00 -0.11465950
|
|
22 20 00 20 -0.11465950
|
|
2a 2b b0 a0 -0.07476569
|
|
2b 2a a0 b0 -0.07476569
|
|
20 ab 20 ba 0.06631898
|
|
20 ba 20 ab 0.06631898
|
|
ba 20 ab 20 0.06631898
|
|
ab 20 ba 20 0.06631898
|
|
20 02 20 20 -0.06252888
|
|
02 20 20 20 -0.06252888
|
|
|
|
Energy: -152.67977382
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
20 2b 20 a0 0.47265491
|
|
20 2a 20 b0 -0.47265491
|
|
2b 20 a0 20 -0.47265491
|
|
2a 20 b0 20 0.47265491
|
|
b0 20 2a 20 -0.07037598
|
|
a0 20 2b 20 0.07037598
|
|
20 b0 20 2a 0.07037598
|
|
20 a0 20 2b -0.07037598
|
|
20 b2 20 a0 -0.05506872
|
|
20 a2 20 b0 0.05506872
|
|
b2 20 a0 20 0.05506872
|
|
a2 20 b0 20 -0.05506872
|
|
|
|
Energy: -152.44508685
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
20 2a b0 20 -0.46967700 0.47265491
|
|
20 2b a0 20 0.46967700 -0.47265491
|
|
2a 20 20 b0 0.46967700 0.47265491
|
|
2b 20 20 a0 -0.46967700 -0.47265491
|
|
b0 20 20 2a 0.07838361 -0.07037598
|
|
20 b0 2a 20 -0.07838361 -0.07037598
|
|
20 a0 2b 20 0.07838361 0.07037598
|
|
a0 20 20 2b -0.07838361 0.07037598
|
|
|
|
Energy: -152.46041654 -152.44508685
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 15.46 1.54 13.72 0.02
|
|
REAL TIME * 18.15 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.34 sec, npass= 1 Memory used: 0.74 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.67977382
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.98D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 2399800
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 2902441
|
|
Total number of uncontracted configurations: 206819184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55849918
|
|
Zeroth-order valence energy: -11.84973936
|
|
Zeroth-order total energy: -104.36329484
|
|
First-order energy: -48.31647898
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04509571 -0.01352871 -152.69330253 -0.01352871 -0.43669323 0.45D-01 0.78D-01 1.74
|
|
2 1 1 1.12411356 -0.47502080 -153.15479462 -0.46149209 0.00101545 0.83D-04 0.13D-03 3.05
|
|
3 1 1 1.12347965 -0.47540342 -153.15517723 -0.00038262 -0.00040162 0.99D-06 0.39D-06 4.37
|
|
4 1 1 1.12357507 -0.47543526 -153.15520908 -0.00003184 0.00000558 0.58D-08 0.58D-08 5.69
|
|
5 1 1 1.12357471 -0.47543518 -153.15520900 0.00000008 -0.00000220 0.75D-10 0.61D-10 6.98
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.12357471 -0.43836277 -153.11813659
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00440055 0.00191046
|
|
Space S -0.12014345 0.04437694
|
|
Space P -0.31381876 0.07728732
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.9%
|
|
S 20.7% 16.0%
|
|
P 0.4% 35.3% 0.6%
|
|
|
|
Initialization: 11.7%
|
|
Other: 5.3%
|
|
|
|
Total CPU: 7.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00191046 gnorms= 0.04437694 gnormp= 0.07728732 gnorm= 1.12357471
|
|
ecorri= -0.00440055 ecorrs= -0.12014345 ecorrp= -0.31381876 ecorr= -0.47543518
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9339080
|
|
2222220220020 -0.1146588
|
|
2222022222000 -0.1146588
|
|
2222/2\22/0\0 0.1001971
|
|
222/\2022/\20 -0.0871549
|
|
22220/\2220/\ -0.0871549
|
|
2222/2/22\0\0 0.0854496
|
|
22220//2220\\ -0.0787792
|
|
222//2022\\20 -0.0787792
|
|
22220/\22/\20 -0.0754475
|
|
222/\202220/\ -0.0754475
|
|
222/\/\222020 -0.0710462
|
|
2220220222020 -0.0625293
|
|
2222002222020 -0.0625293
|
|
222202022/\/\ -0.0543093
|
|
|
|
|
|
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 0.00191046 -0.00440054 0.46588982
|
|
Singles 0.04437694 -0.12014347 -0.26060803
|
|
Pairs 0.07728732 -0.31381879 -0.68071697
|
|
Total 1.12357471 -0.43836280 -0.47543518
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.67977382
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.83427408
|
|
One electron energy -356.82515760
|
|
Two electron energy 126.62500491
|
|
Virial quotient -1.00209989
|
|
Correlation energy -0.47543518
|
|
!RSPT2 STATE 1.1 Energy -153.155208999233
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.122239740757
|
|
|
|
Correlation energy -0.49714384
|
|
!RSPT3 STATE 1.1 Energy -153.176917659535
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 61.10 45.63 1.54 13.72 0.02
|
|
REAL TIME * 65.28 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 5 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.44508685
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 2398374
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 2900859
|
|
Total number of uncontracted configurations: 205097670
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55849918
|
|
Zeroth-order valence energy: -11.39661712
|
|
Zeroth-order total energy: -103.91017260
|
|
First-order energy: -48.53491426
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3857314 words, CPU-Time: 0.20 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 707093 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 1.06167577 -0.01850273 -152.46358958 -0.01850273 -0.46741785 0.62D-01 0.84D-01 1.29
|
|
2 1 1 1.14681252 -0.51456757 -152.95965443 -0.49606484 0.00097662 0.12D-03 0.17D-03 2.63
|
|
3 1 1 1.14654327 -0.51514242 -152.96022927 -0.00057485 -0.00045843 0.22D-05 0.71D-06 3.98
|
|
4 1 1 1.14666334 -0.51518321 -152.96027006 -0.00004079 0.00000812 0.15D-07 0.23D-07 5.31
|
|
5 1 1 1.14666335 -0.51518328 -152.96027013 -0.00000006 -0.00000343 0.66D-09 0.21D-09 6.64
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.14666335 -0.47118427 -152.91627112
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00585497 0.00274822
|
|
Space S -0.13884224 0.06072383
|
|
Space P -0.32648706 0.08319130
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.4%
|
|
S 21.7% 18.5%
|
|
P 0.6% 37.0% 1.1%
|
|
|
|
Initialization: 5.4%
|
|
Other: 5.3%
|
|
|
|
Total CPU: 6.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00274822 gnorms= 0.06072383 gnormp= 0.08319130 gnorm= 1.14666335
|
|
ecorri= -0.00585497 ecorrs= -0.13884224 ecorrp= -0.32648706 ecorr= -0.51518328
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2022\020 0.6684350
|
|
222202/2220\0 -0.6684350
|
|
222/020222\20 0.0995266
|
|
22220/022202\ -0.0995266
|
|
222/22022\020 -0.0778788
|
|
22220/22220\0 0.0778788
|
|
222/\2/2220\0 0.0642384
|
|
2222//\22\020 -0.0591948
|
|
222/\/22220\0 -0.0580407
|
|
2222/2022\0/\ 0.0534625
|
|
222022/2220\0 0.0521381
|
|
2222/0222\020 -0.0521381
|
|
222/\2/22/\\0 0.0507324
|
|
2222//\22\0/\ -0.0505548
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00274822 -0.00585496 0.50238000
|
|
Singles 0.06072383 -0.13884229 -0.30361460
|
|
Pairs 0.08319130 -0.32648714 -0.71394868
|
|
Total 1.14666335 -0.47118439 -0.51518328
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.44508685
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.95081237
|
|
One electron energy -356.34531766
|
|
Two electron energy 126.34010384
|
|
Virial quotient -1.00006184
|
|
Correlation energy -0.51518328
|
|
!RSPT2 STATE 1.5 Energy -152.960270126438
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -152.903035001681
|
|
|
|
Correlation energy -0.52511297
|
|
!RSPT3 STATE 1.5 Energy -152.970199818161
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 107.85 46.74 45.63 1.54 13.72 0.02
|
|
REAL TIME * 113.23 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 8 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -152.44508685
|
|
1 -152.46041654
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 2395440
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 2897925
|
|
Total number of uncontracted configurations: 205094736
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55849918
|
|
Zeroth-order valence energy: -11.39661694
|
|
Zeroth-order total energy: -103.91017242
|
|
First-order energy: -48.53491443
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.20 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 707093 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 1.06167576 -0.01850273 -152.46358958 -0.01850273 -0.46741784 0.62D-01 0.84D-01 2.05
|
|
2 1 2 1.14681253 -0.51456757 -152.95965442 -0.49606484 0.00097662 0.12D-03 0.17D-03 3.39
|
|
3 1 2 1.14654330 -0.51514246 -152.96022931 -0.00057490 -0.00045843 0.22D-05 0.71D-06 4.73
|
|
4 1 2 1.14666337 -0.51518325 -152.96027010 -0.00004079 0.00000812 0.15D-07 0.23D-07 6.06
|
|
5 1 2 1.14666338 -0.51518332 -152.96027017 -0.00000006 -0.00000343 0.66D-09 0.21D-09 7.39
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.14666338 -0.47118430 -152.91627115
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00585502 0.00274825
|
|
Space S -0.13884222 0.06072383
|
|
Space P -0.32648707 0.08319130
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 19.9%
|
|
S 19.4% 16.6%
|
|
P 0.5% 33.3% 0.7%
|
|
|
|
Initialization: 4.6%
|
|
Other: 5.0%
|
|
|
|
Total CPU: 7.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00274825 gnorms= 0.06072383 gnormp= 0.08319130 gnorm= 1.14666338
|
|
ecorri= -0.00585502 ecorrs= -0.13884222 ecorrp= -0.32648707 ecorr= -0.51518332
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/202220\0 0.6684350
|
|
222202/22\020 0.6684350
|
|
22220/0222\20 0.0995269
|
|
222/02022202\ 0.0995266
|
|
222//2\22\020 -0.0808541
|
|
2222/\/2220\0 0.0767430
|
|
222/0222220\0 -0.0601944
|
|
22222/022\020 -0.0601944
|
|
222022/22\020 -0.0590568
|
|
2222/022220\0 -0.0590566
|
|
2222/2022\/\0 -0.0561045
|
|
222202/22/0\\ 0.0535281
|
|
222/\/222\020 0.0531489
|
|
222/\2/22\0/\ -0.0505251
|
|
|
|
|
|
RESULTS FOR STATE 2.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00274825 -0.00585501 0.50237995
|
|
Singles 0.06072383 -0.13884227 -0.30361456
|
|
Pairs 0.08319130 -0.32648715 -0.71394870
|
|
Total 1.14666338 -0.47118442 -0.51518332
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.44508685
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.95081241
|
|
One electron energy -356.34531869
|
|
Two electron energy 126.34010482
|
|
Virial quotient -1.00006184
|
|
Correlation energy -0.51518332
|
|
!RSPT2 STATE 2.8 Energy -152.960270168050
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.8|H|2.8> -152.903036030967
|
|
|
|
Correlation energy -0.52511416
|
|
!RSPT3 STATE 2.8 Energy -152.970201012250
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 155.31 47.46 46.74 45.63 1.54 13.72 0.02
|
|
REAL TIME * 161.92 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.67977382
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.98D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 2399800
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 2902441
|
|
Total number of uncontracted configurations: 206819184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55849918
|
|
Zeroth-order valence energy: -7.47930477
|
|
Zeroth-order total energy: -99.99286025
|
|
First-order energy: -52.68691357
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04296958 -0.01289088 -152.69266469 -0.01289088 -0.43329622 0.43D-01 0.77D-01 1.30
|
|
2 1 1 1.12099622 -0.47069286 -153.15046667 -0.45780198 0.00098226 0.72D-04 0.12D-03 2.61
|
|
3 1 1 1.12038033 -0.47105490 -153.15082872 -0.00036204 -0.00038472 0.88D-06 0.35D-06 3.93
|
|
4 1 1 1.12046832 -0.47108431 -153.15085812 -0.00002941 0.00000521 0.46D-08 0.51D-08 5.24
|
|
5 1 1 1.12046811 -0.47108424 -153.15085806 0.00000007 -0.00000205 0.61D-10 0.46D-10 6.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.12046811 -0.43494381 -153.11471762
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00429951 0.00180976
|
|
Space S -0.11809667 0.04230592
|
|
Space P -0.31254763 0.07635243
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.7%
|
|
S 22.1% 16.9%
|
|
P 0.6% 38.0% 0.6%
|
|
|
|
Initialization: 5.5%
|
|
Other: 5.5%
|
|
|
|
Total CPU: 6.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00180976 gnorms= 0.04230592 gnormp= 0.07635243 gnorm= 1.12046811
|
|
ecorri= -0.00429951 ecorrs= -0.11809667 ecorrp= -0.31254763 ecorr= -0.47108424
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9339080
|
|
2222220220020 -0.1146588
|
|
2222022222000 -0.1146588
|
|
2222/2\22/0\0 0.1001971
|
|
222/\2022/\20 -0.0871549
|
|
22220/\2220/\ -0.0871549
|
|
2222/2/22\0\0 0.0854496
|
|
22220//2220\\ -0.0787792
|
|
222//2022\\20 -0.0787792
|
|
22220/\22/\20 -0.0754475
|
|
222/\202220/\ -0.0754475
|
|
222/\/\222020 -0.0710462
|
|
2220220222020 -0.0625293
|
|
2222002222020 -0.0625293
|
|
222202022/\/\ -0.0543093
|
|
|
|
|
|
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 0.00180976 -0.00429949 0.46177075
|
|
Singles 0.04230592 -0.11809669 -0.25581918
|
|
Pairs 0.07635243 -0.31254765 -0.67703581
|
|
Total 1.12046811 -0.43494383 -0.47108424
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.67977382
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.82773647
|
|
One electron energy -356.82555600
|
|
Two electron energy 126.62975425
|
|
Virial quotient -1.00211429
|
|
Correlation energy -0.47108424
|
|
!RSPT2 STATE 1.1 Energy -153.150858057232
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.123405453422
|
|
|
|
Correlation energy -0.49707538
|
|
!RSPT3 STATE 1.1 Energy -153.176849198583
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 200.47 45.16 47.46 46.74 45.63 1.54 13.72 0.02
|
|
REAL TIME * 208.27 SEC
|
|
DISK USED * 876.91 MB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 1
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Number of reference states: 1 Roots: 1
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Reference symmetry: 5 Singlet
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Number of electrons: 26
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Maximum number of shells: 7
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Maximum number of spin couplings: 132
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Reference space: 272 conf 432 CSFs
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N elec internal: 17947 conf 46284 CSFs
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N-1 el internal: 20941 conf 93202 CSFs
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N-2 el internal: 9664 conf 65408 CSFs
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Number of electrons in valence space: 18
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Maximum number of open shell orbitals in reference space: 6
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Maximum number of open shell orbitals in internal spaces: 12
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Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
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Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
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Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
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Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 16
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -152.44508685
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Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-01
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Number of N-2 electron functions: 169
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Number of N-1 electron functions: 93202
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Number of internal configurations: 8592
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Number of singly external configurations: 2398374
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Number of doubly external configurations: 493893
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Total number of contracted configurations: 2900859
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Total number of uncontracted configurations: 205097670
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.65D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 77.04494370
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Core energy: -169.55849918
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Zeroth-order valence energy: -7.33133353
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Zeroth-order total energy: -99.84488901
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First-order energy: -52.60019784
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Diagonal Coupling coefficients finished. Storage: 3857314 words, CPU-Time: 0.21 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 707093 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 1 1.05042960 -0.01512888 -152.46021573 -0.01512888 -0.45390471 0.50D-01 0.80D-01 1.30
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2 1 1 1.13187855 -0.49651576 -152.94160261 -0.48138688 0.00087520 0.79D-04 0.13D-03 2.64
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3 1 1 1.13162642 -0.49699052 -152.94207737 -0.00047476 -0.00038265 0.11D-05 0.40D-06 3.98
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4 1 1 1.13171981 -0.49702180 -152.94210865 -0.00003129 0.00000514 0.55D-08 0.82D-08 5.31
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5 1 1 1.13172005 -0.49702188 -152.94210873 -0.00000008 -0.00000230 0.13D-09 0.57D-10 6.65
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Energies without level shift correction:
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5 1 1 1.13172005 -0.45750586 -152.90259271
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Energy contributions for state 1.5:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00545229 0.00234237
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Space S -0.13043384 0.04978123
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Space P -0.32161973 0.07959645
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 10.4%
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S 21.1% 18.5%
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P 0.6% 37.3% 1.1%
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Initialization: 5.4%
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Other: 5.7%
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Total CPU: 6.6 seconds
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=====================================
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gnormi= 1.00234237 gnorms= 0.04978123 gnormp= 0.07959645 gnorm= 1.13172005
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ecorri= -0.00545229 ecorrs= -0.13043384 ecorrp= -0.32161973 ecorr= -0.49702188
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Reference coefficients greater than 0.0500000
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=============================================
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2222/2022\020 0.6684350
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222202/2220\0 -0.6684350
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222/020222\20 0.0995266
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22220/022202\ -0.0995266
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222/22022\020 -0.0778788
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22220/22220\0 0.0778788
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222/\2/2220\0 0.0642384
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2222//\22\020 -0.0591948
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222/\/22220\0 -0.0580407
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2222/2022\0/\ 0.0534625
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222022/2220\0 0.0521381
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2222/0222\020 -0.0521381
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222/\2/22/\\0 0.0507324
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2222//\22\0/\ -0.0505548
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RESULTS FOR STATE 1.5
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00234237 -0.00545228 0.48517549
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Singles 0.04978123 -0.13043385 -0.28339954
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Pairs 0.07959645 -0.32161976 -0.69879783
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Total 1.13172005 -0.45750590 -0.49702188
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -152.44508685
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Nuclear energy 77.04494370
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Kinetic energy 152.96329171
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One electron energy -356.41482451
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Two electron energy 126.42777208
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Virial quotient -0.99986152
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Correlation energy -0.49702188
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!RSPT2 STATE 1.5 Energy -152.942108730547
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Properties without orbital relaxation:
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!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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!RSPT expec <1.5|H|1.5> -152.905997019364
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Correlation energy -0.52162162
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!RSPT3 STATE 1.5 Energy -152.966708472888
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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1700(1)
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OPER
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2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 247.20 46.73 45.16 47.46 46.74 45.63 1.54 13.72 0.02
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REAL TIME * 256.19 SEC
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DISK USED * 876.91 MB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 2
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Number of reference states: 1 Roots: 2
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Reference symmetry: 8 Singlet
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Number of electrons: 26
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Maximum number of shells: 7
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Maximum number of spin couplings: 132
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Reference space: 272 conf 432 CSFs
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N elec internal: 17947 conf 46284 CSFs
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N-1 el internal: 20941 conf 93202 CSFs
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N-2 el internal: 9664 conf 65408 CSFs
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Number of electrons in valence space: 18
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Maximum number of open shell orbitals in reference space: 6
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Maximum number of open shell orbitals in internal spaces: 12
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Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
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Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
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Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
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Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 12
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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2 -152.44508685
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1 -152.46041654
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Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-01
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Number of N-2 electron functions: 169
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Number of N-1 electron functions: 93202
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Number of internal configurations: 8592
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Number of singly external configurations: 2395440
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Number of doubly external configurations: 493893
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Total number of contracted configurations: 2897925
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Total number of uncontracted configurations: 205094736
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.65D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 77.04494370
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Core energy: -169.55849918
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Zeroth-order valence energy: -7.33133336
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Zeroth-order total energy: -99.84488884
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First-order energy: -52.60019802
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Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.20 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 707093 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 2 1.05042959 -0.01512888 -152.46021573 -0.01512888 -0.45390470 0.50D-01 0.80D-01 2.07
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2 1 2 1.13187856 -0.49651575 -152.94160261 -0.48138688 0.00087520 0.79D-04 0.13D-03 3.41
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3 1 2 1.13162645 -0.49699056 -152.94207741 -0.00047481 -0.00038265 0.11D-05 0.40D-06 4.76
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4 1 2 1.13171984 -0.49702185 -152.94210870 -0.00003129 0.00000514 0.55D-08 0.82D-08 6.09
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5 1 2 1.13172009 -0.49702193 -152.94210878 -0.00000008 -0.00000230 0.13D-09 0.57D-10 7.42
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Energies without level shift correction:
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5 1 2 1.13172009 -0.45750590 -152.90259275
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Energy contributions for state 1.8:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00545234 0.00234240
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Space S -0.13043382 0.04978123
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Space P -0.32161974 0.07959645
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=====================================
|
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 19.8%
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S 19.1% 16.7%
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P 0.7% 33.4% 0.5%
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Initialization: 4.9%
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Other: 4.9%
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Total CPU: 7.4 seconds
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=====================================
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gnormi= 1.00234240 gnorms= 0.04978123 gnormp= 0.07959645 gnorm= 1.13172009
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ecorri= -0.00545234 ecorrs= -0.13043382 ecorrp= -0.32161974 ecorr= -0.49702193
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Reference coefficients greater than 0.0500000
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=============================================
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2222/202220\0 0.6684350
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222202/22\020 0.6684350
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22220/0222\20 0.0995269
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222/02022202\ 0.0995266
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222//2\22\020 -0.0808541
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2222/\/2220\0 0.0767430
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222/0222220\0 -0.0601944
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22222/022\020 -0.0601944
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222022/22\020 -0.0590568
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2222/022220\0 -0.0590566
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2222/2022\/\0 -0.0561045
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222202/22/0\\ 0.0535281
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222/\/222\020 0.0531489
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222/\2/22\0/\ -0.0505251
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RESULTS FOR STATE 2.8
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00234240 -0.00545233 0.48517543
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Singles 0.04978123 -0.13043383 -0.28339950
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Pairs 0.07959645 -0.32161977 -0.69879786
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Total 1.13172009 -0.45750593 -0.49702193
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -152.44508685
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Nuclear energy 77.04494370
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Kinetic energy 152.96329169
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One electron energy -356.41482541
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Two electron energy 126.42777293
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Virial quotient -0.99986152
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Correlation energy -0.49702193
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!RSPT2 STATE 2.8 Energy -152.942108778433
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Properties without orbital relaxation:
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!RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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!RSPT expec <2.8|H|2.8> -152.905997851475
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Correlation energy -0.52162258
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!RSPT3 STATE 2.8 Energy -152.966709430565
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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1700(1)
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OPER
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2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
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CPU TIMES * 294.70 47.49 46.73 45.16 47.46 46.74 45.63 1.54 13.72 0.02
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REAL TIME * 304.87 SEC
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DISK USED * 876.91 MB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -152.966709430565
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RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
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-152.96670943 -152.96670847 -153.17684920 -152.97020101 -152.97019982 -153.17691766 -152.44508685
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**********************************************************************************************************************************
|
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Molpro calculation terminated
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