1226 lines
51 KiB
Plaintext
1226 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1198736/molpro.p8xxP5RnAx/
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Global scratch directory : /state/partition1/1198736/molpro.p8xxP5RnAx/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198736/molpro.p8xxP5RnAx/
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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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***,thioacetone, CASPT3(6,5)/aug-cc-pVTZ 1A1,1A2 calculation including sigma and sig
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memory,2000,m
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file,2,thioacet_sa2cas5_avtz_a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 0.68476030
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C 0.00000000 2.38541696 2.20685096
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C 0.00000000 -2.38541696 2.20685096
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S 0.00000000 0.00000000 -2.39920303
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H 0.00000000 4.04609254 1.00090614
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H 0.00000000 -4.04609254 1.00090614
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H 1.65894780 2.42602225 3.43712000
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H -1.65894780 2.42602225 3.43712000
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H 1.65894780 -2.42602225 3.43712000
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H -1.65894780 -2.42602225 3.43712000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,6,1
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closed,9,2,5,1
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wf,40,1,0
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wf,40,4,0
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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,40,1,0}
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{RS3,shift=0.3
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wf,40,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,40,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,40,4,0}
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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 * thioacetone, CASPT3(6,5)/aug-cc-pVTZ 1A1,1A2 calculation including sig
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64 bit serial version DATE: 09-Feb-22 TIME: 11:28:13
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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 thioacet_sa2cas5_avtz_a2.wfu assigned. Implementation=df Size= 20.06 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 = 40.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 1.06513619 0.55465615
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 1.27661758
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_HOMO = 6.30000000
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_EHOMO = -0.32880957
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_LUMO = 4.20000000
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_ELUMO = 0.07752706
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_ENERGY(1:2) = -514.71833223 -514.61849085
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 153.01359058
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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 = 03-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/THIOACETONE/molpro.xml
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_PGROUP = C2v
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_TIME = 12:59:27
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -15.71749796 -15.71749796
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 7.95381712 7.95381712
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.06 500 610 700 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 * 0.66 SEC
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DISK USED * 31.55 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 S S aug-cc-pVTZ selected for orbital group 2
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Library entry S P aug-cc-pVTZ selected for orbital group 2
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Library entry S D aug-cc-pVTZ selected for orbital group 2
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Library entry S F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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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 0.684760300
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2 C 6.00 0.000000000 2.385416960 2.206850960
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3 C 6.00 0.000000000 -2.385416960 2.206850960
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4 S 16.00 0.000000000 0.000000000 -2.399203030
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5 H 1.00 0.000000000 4.046092540 1.000906140
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6 H 1.00 0.000000000 -4.046092540 1.000906140
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7 H 1.00 1.658947800 2.426022250 3.437120000
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8 H 1.00 -1.658947800 2.426022250 3.437120000
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9 H 1.00 1.658947800 -2.426022250 3.437120000
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10 H 1.00 -1.658947800 -2.426022250 3.437120000
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Bond lengths in Bohr (Angstrom)
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1-2 2.829659706 1-3 2.829659706 1-4 3.083963330 2-5 2.052351405 2-7 2.065748897
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( 1.497391431) ( 1.497391431) ( 1.631963114) ( 1.086057592) ( 1.093147240)
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2- 8 2.065748897 3- 6 2.052351405 3- 9 2.065748897 3-10 2.065748897
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( 1.093147240) ( 1.086057592) ( 1.093147240) ( 1.093147240)
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Bond angles
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1-2-5 111.47250257 1-2-7 109.68955013 1-2-8 109.68955013 1-3-6 111.47250257
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1- 3- 9 109.68955013 1- 3-10 109.68955013 2- 1- 3 114.91760385 2- 1- 4 122.54119807
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3-1-4 122.54119807 5-2-7 109.51408728 5-2-8 109.51408728 6-3-9 109.51408728
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6- 3-10 109.51408728 7- 2- 8 106.84918407 9- 3-10 106.84918407
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NUCLEAR CHARGE: 40
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NUMBER OF PRIMITIVE AOS: 447
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NUMBER OF SYMMETRY AOS: 399
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NUMBER OF CONTRACTIONS: 326 ( 109A1 + 69B1 + 92B2 + 56A2 )
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NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 7 ( 4A1 + 1B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 153.01359058
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Eigenvalues of metric
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1 0.222E-04 0.395E-04 0.480E-04 0.798E-04 0.108E-03 0.124E-03 0.563E-03 0.598E-03
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2 0.786E-04 0.622E-03 0.736E-03 0.827E-03 0.119E-02 0.279E-02 0.378E-02 0.409E-02
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3 0.115E-04 0.232E-04 0.259E-04 0.108E-03 0.148E-03 0.342E-03 0.527E-03 0.763E-03
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4 0.583E-04 0.275E-03 0.572E-03 0.788E-03 0.178E-02 0.293E-02 0.433E-02 0.485E-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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2201.223 MB (compressed) written to integral file ( 60.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 359679952. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31995315 RECORD LENGTH: 524288
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Memory used in sort: 32.55 MW
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SORT1 READ 453795560. AND WROTE 356287390. INTEGRALS IN 1025 RECORDS. CPU TIME: 11.07 SEC, REAL TIME: 15.09 SEC
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SORT2 READ 356287390. AND WROTE 359679952. INTEGRALS IN 8397 RECORDS. CPU TIME: 13.85 SEC, REAL TIME: 17.41 SEC
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FILE SIZES: FILE 1: 2233.6 MBYTE, FILE 4: 4299.2 MBYTE, TOTAL: 6532.8 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 1775.80 500 700 610 900 950 970 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 20.06 500 610 700 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 * 53.45 53.25 0.02
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REAL TIME * 96.14 SEC
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DISK USED * 6.10 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: 17 ( 9 2 5 1 )
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Number of active orbitals: 5 ( 2 2 1 0 )
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Number of external orbitals: 304 ( 98 65 86 55 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 18 (28 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 10 (24 determinants, 100 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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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: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1936 ( 27 closed/active, 1497 closed/virtual, 0 active/active, 412 active/virtual )
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Total number of variables: 1988
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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 -514.66841154 -514.66841154 0.00000000 0.00000002 0.00000001 0.00000000 0.25E-07 6.32
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-08)
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Final energy: -514.66841154
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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 4 1 s 1.00003
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2.1 2.00000 0.00000 1 1 s 0.99980
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3.1 2.00000 0.00000 2 1 s 1.00084
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4.1 2.00000 0.00000 4 2 s 0.99832
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5.1 2.00000 0.00000 4 1 pz 0.99631
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6.1 2.00000 0.00000 1 2 s 0.44249 2 2 s 0.69120 7 1 s 0.35583
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7.1 2.00000 0.00000 4 3 s 0.89663
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8.1 2.00000 0.00000 1 2 s -0.50379 1 1 pz -0.28108 2 1 py 0.53233 5 1 s 0.44281
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7 1 s 0.36461
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9.1 2.00000 0.00000 2 1 pz 0.60970 5 1 s -0.61858 5 3 s 0.27242 7 1 s 0.53870
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10.1 1.00000 0.00000 1 2 s 0.41939 1 1 pz -0.56239 1 3 pz 0.28548 4 2 pz 0.70372
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11.1 1.00000 0.00000 1 2 s -0.85691 1 4 s -0.59289 1 5 s -0.34946 1 1 pz 0.99910
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4 3 s 0.49675 4 5 s 0.47200 4 6 s 0.46308 4 2 pz 1.42951
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1.2 2.00000 0.00000 4 1 px 0.99823
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2.2 2.00000 0.00000 2 1 px 0.63894 7 1 s 0.81947 7 3 s -0.42047
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3.2 1.00000 0.00000 1 1 px 0.42921 4 2 px 0.78795
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4.2 1.00000 0.00000 1 1 px 0.84857 4 2 px -0.57959 7 1 s -0.29267
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1.3 2.00000 0.00000 2 1 s 1.00031
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2.3 2.00000 0.00000 4 1 py 0.99674
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3.3 2.00000 0.00000 1 1 py 0.25120 2 2 s 0.80263 5 1 s 0.37194 7 1 s 0.47718
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4.3 2.00000 0.00000 1 1 py -0.41233 2 4 s 0.25742 2 1 pz 0.64103 5 1 s -0.30587
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7 1 s 0.60286 7 3 s -0.30039
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5.3 2.00000 0.00000 1 1 py -0.45344 2 4 s 0.38197 2 1 py 0.68139 5 1 s 0.68201
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5 3 s -0.31180
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6.3 1.00000 0.00000 4 2 py 0.95336
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1.4 2.00000 0.00000 2 1 px 0.67558 7 1 s 0.85880 7 3 s -0.33334
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CI Coefficients of symmetry 1
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=============================
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20 20 2 0.95553274
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20 02 2 -0.17280922
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20 ab 2 0.13564013
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20 ba 2 -0.13564013
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02 20 2 -0.07063002
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ab ba 2 -0.05921395
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ba ab 2 -0.05921395
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Energy: -514.71833222
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CI Coefficients of symmetry 4
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=============================
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20 2b a 0.68474972
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20 2a b -0.68474972
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20 b2 a 0.15159222
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20 a2 b -0.15159222
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02 2b a -0.05561902
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02 2a b 0.05561902
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Energy: -514.61849085
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -514.718332224949
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Nuclear energy 153.01359058
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Kinetic energy 514.69021160
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One electron energy -1010.76981465
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Two electron energy 343.03789185
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Virial ratio 2.00005464
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 1.06513614
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Dipole moment /Debye 0.00000000 0.00000000 2.70712872
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Results for state 1.4
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=====================
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!MCSCF STATE 1.4 Energy -514.618490846671
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Nuclear energy 153.01359058
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Kinetic energy 514.76515262
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One electron energy -1010.35975963
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Two electron energy 342.72767820
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Virial ratio 1.99971509
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!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.55465613
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Dipole moment /Debye 0.00000000 0.00000000 1.40970292
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State-averaged charge density matrix saved on record 2141.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMZ|1.1> 1.065136144375 au = 2.707128721820 Debye
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!MCSCF expec <1.4|DMZ|1.4> 0.554656127553 au = 1.409702920665 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -91.95178 4 1 s 1.00003
|
|
2.1 2.00000 -11.25933 1 1 s 0.99980
|
|
3.1 2.00000 -11.23228 2 1 s 1.00084
|
|
4.1 2.00000 -8.95498 4 2 s 0.99832
|
|
5.1 2.00000 -6.63492 4 1 pz 0.99631
|
|
6.1 2.00000 -1.05802 1 2 s 0.44249 2 2 s 0.69120 7 1 s 0.35583
|
|
7.1 2.00000 -0.86807 4 3 s 0.89663
|
|
8.1 2.00000 -0.69665 1 2 s -0.50379 1 1 pz -0.28108 2 1 py 0.53233 5 1 s 0.44281
|
|
7 1 s 0.36461
|
|
9.1 2.00000 -0.58264 2 1 pz 0.60970 5 1 s -0.61858 5 3 s 0.27242 7 1 s 0.53870
|
|
10.1 1.97578 -0.64687 1 2 s 0.41904 1 1 pz -0.56198 1 3 pz 0.28541 4 2 pz 0.70430
|
|
11.1 0.02490 0.52895 1 2 s -0.85708 1 4 s -0.59289 1 5 s -0.34940 1 1 pz 0.99933
|
|
4 3 s 0.49673 4 5 s 0.47200 4 6 s 0.46306 4 2 pz 1.42923
|
|
1.2 2.00000 -6.63387 4 1 px 0.99823
|
|
2.2 2.00000 -0.58992 2 1 px 0.63894 7 1 s 0.81947 7 3 s -0.42047
|
|
3.2 1.91968 -0.40425 1 1 px 0.42675 4 2 px 0.78962
|
|
4.2 0.58021 0.00796 1 1 px 0.84981 4 2 px -0.57730 7 1 s -0.29296
|
|
1.3 2.00000 -11.23230 2 1 s 1.00031
|
|
2.3 2.00000 -6.63418 4 1 py 0.99674
|
|
3.3 2.00000 -0.95471 1 1 py 0.25120 2 2 s 0.80263 5 1 s 0.37194 7 1 s 0.47718
|
|
4.3 2.00000 -0.59185 1 1 py -0.41233 2 4 s 0.25742 2 1 pz 0.64103 5 1 s -0.30587
|
|
7 1 s 0.60286 7 3 s -0.30039
|
|
5.3 2.00000 -0.51357 1 1 py -0.45344 2 4 s 0.38197 2 1 py 0.68139 5 1 s 0.68201
|
|
5 3 s -0.31180
|
|
6.3 1.49942 -0.27161 4 2 py 0.95336
|
|
1.4 2.00000 -0.54916 2 1 px 0.67558 7 1 s 0.85880 7 3 s -0.33334
|
|
|
|
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 2 0.95470972
|
|
20 02 2 -0.17200715
|
|
20 ab 2 0.13894904
|
|
20 ba 2 -0.13894904
|
|
02 20 2 -0.07052270
|
|
ab ba 2 -0.05903558
|
|
ba ab 2 -0.05903558
|
|
|
|
Energy: -514.71833222
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
20 2b a 0.68520262
|
|
20 2a b -0.68520262
|
|
20 a2 b -0.14958349
|
|
20 b2 a 0.14958349
|
|
02 2b a -0.05568921
|
|
02 2a b 0.05568921
|
|
|
|
Energy: -514.61849085
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 64.85 11.40 53.25 0.02
|
|
REAL TIME * 108.65 SEC
|
|
DISK USED * 6.10 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: 40
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 17 conf 18 CSFs
|
|
N elec internal: 990 conf 1445 CSFs
|
|
N-1 el internal: 1626 conf 3738 CSFs
|
|
N-2 el internal: 1197 conf 3848 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 5 ( 2 2 1 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.06 sec, npass= 1 Memory used: 3.17 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.71833222
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 3738
|
|
|
|
Number of internal configurations: 390
|
|
Number of singly external configurations: 287942
|
|
Number of doubly external configurations: 2285720
|
|
Total number of contracted configurations: 2574052
|
|
Total number of uncontracted configurations: 45241746
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89955933
|
|
Zeroth-order valence energy: -15.57457533
|
|
Zeroth-order total energy: -437.46054408
|
|
First-order energy: -77.25778814
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 491568 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 288124 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 1.02862352 -0.00858706 -514.72691928 -0.00858706 -0.58769909 0.29D-01 0.14D+00 5.71
|
|
2 1 1 1.17496986 -0.64390290 -515.36223512 -0.63531584 -0.00062270 0.33D-03 0.19D-03 6.13
|
|
3 1 1 1.17630841 -0.64575261 -515.36408483 -0.00184971 -0.00105615 0.12D-04 0.32D-05 6.56
|
|
4 1 1 1.17654860 -0.64586743 -515.36419965 -0.00011482 -0.00001637 0.44D-06 0.18D-06 6.98
|
|
5 1 1 1.17659598 -0.64588341 -515.36421563 -0.00001598 -0.00003135 0.23D-07 0.70D-08 7.41
|
|
6 1 1 1.17660390 -0.64588583 -515.36421805 -0.00000242 -0.00000097 0.12D-08 0.40D-09 7.84
|
|
7 1 1 1.17660591 -0.64588645 -515.36421867 -0.00000062 -0.00000125 0.73D-10 0.23D-10 8.26
|
|
8 1 1 1.17660628 -0.64588655 -515.36421877 -0.00000010 -0.00000006 0.47D-11 0.14D-11 8.69
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17660628 -0.59290466 -515.31123689
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00324213 0.00166378
|
|
Space S -0.07110566 0.02965279
|
|
Space P -0.51855687 0.14528971
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.3%
|
|
S 2.1% 1.5%
|
|
P 0.6% 18.3% 8.5%
|
|
|
|
Initialization: 64.3%
|
|
Other: 4.4%
|
|
|
|
Total CPU: 8.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00166378 gnorms= 0.02965279 gnormp= 0.14528971 gnorm= 1.17660628
|
|
ecorri= -0.00324213 ecorrs= -0.07110566 ecorrp= -0.51855687 ecorr= -0.64588655
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022022222 0.9547097
|
|
2222202/\22222 0.1965036
|
|
22222020222222 -0.1720071
|
|
2222/\2/\22222 0.0975661
|
|
22220222022222 -0.0705227
|
|
|
|
|
|
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 0.00166378 -0.00324211 0.63882275
|
|
Singles 0.02965279 -0.07110560 -0.15491925
|
|
Pairs 0.14528971 -0.51855683 -1.12979005
|
|
Total 1.17660628 -0.59290455 -0.64588655
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.71833222
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.97285639
|
|
One electron energy -1010.37737639
|
|
Two electron energy 341.99956704
|
|
Virial quotient -1.00075997
|
|
Correlation energy -0.64588655
|
|
!RSPT2 STATE 1.1 Energy -515.364218771936
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.03992034
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.64304075
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.298001318968
|
|
|
|
Correlation energy -0.68204232
|
|
!RSPT3 STATE 1.1 Energy -515.400374547144
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 89.56 24.71 11.40 53.25 0.02
|
|
REAL TIME * 135.15 SEC
|
|
DISK USED * 6.10 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 8 conf 10 CSFs
|
|
N elec internal: 945 conf 1400 CSFs
|
|
N-1 el internal: 1257 conf 3315 CSFs
|
|
N-2 el internal: 628 conf 3318 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 5 ( 2 2 1 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.61849085
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.88D-03
|
|
Number of N-2 electron functions: 195
|
|
Number of N-1 electron functions: 3315
|
|
|
|
Number of internal configurations: 340
|
|
Number of singly external configurations: 256123
|
|
Number of doubly external configurations: 2273443
|
|
Total number of contracted configurations: 2529906
|
|
Total number of uncontracted configurations: 38943085
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89955933
|
|
Zeroth-order valence energy: -15.09574206
|
|
Zeroth-order total energy: -436.98171081
|
|
First-order energy: -77.63678004
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 442161 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 285207 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 1.03604087 -0.01081226 -514.62930311 -0.01081226 -0.60039487 0.36D-01 0.15D+00 0.23
|
|
2 1 1 1.18459058 -0.65776206 -515.27625291 -0.64694980 -0.00088031 0.45D-03 0.23D-03 0.63
|
|
3 1 1 1.18577176 -0.65984360 -515.27833445 -0.00208154 -0.00126680 0.18D-04 0.38D-05 1.03
|
|
4 1 1 1.18606399 -0.65998661 -515.27847746 -0.00014301 -0.00002937 0.64D-06 0.29D-06 1.42
|
|
5 1 1 1.18613415 -0.66001013 -515.27850098 -0.00002352 -0.00004124 0.39D-07 0.10D-07 1.82
|
|
6 1 1 1.18614467 -0.66001337 -515.27850422 -0.00000324 -0.00000202 0.20D-08 0.80D-09 2.21
|
|
7 1 1 1.18614797 -0.66001439 -515.27850523 -0.00000101 -0.00000179 0.14D-09 0.41D-10 2.61
|
|
8 1 1 1.18614851 -0.66001453 -515.27850538 -0.00000015 -0.00000014 0.87D-11 0.33D-11 3.01
|
|
9 1 1 1.18614869 -0.66001458 -515.27850542 -0.00000005 -0.00000009 0.67D-12 0.21D-12 3.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.18614869 -0.60416997 -515.22266082
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00253216 0.00150248
|
|
Space S -0.08115531 0.03757166
|
|
Space P -0.52048250 0.14707455
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.6%
|
|
S 5.9% 4.1%
|
|
P 1.2% 48.8% 24.1%
|
|
|
|
Initialization: 3.8%
|
|
Other: 11.5%
|
|
|
|
Total CPU: 3.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00150248 gnorms= 0.03757166 gnormp= 0.14707455 gnorm= 1.18614869
|
|
ecorri= -0.00253216 ecorrs= -0.08115531 ecorrp= -0.52048250 ecorr= -0.66001458
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/222\2 0.9690228
|
|
2222202/2222\2 0.2115430
|
|
22220222/222\2 -0.0787564
|
|
2222//22\222\2 -0.0630458
|
|
2222/\2/2222\2 -0.0559585
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00150248 -0.00253216 0.65448212
|
|
Singles 0.03757166 -0.08115529 -0.17731329
|
|
Pairs 0.14707455 -0.52048249 -1.13718341
|
|
Total 1.18614869 -0.60416994 -0.66001458
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.61849085
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.10879056
|
|
One electron energy -1010.05878317
|
|
Two electron energy 341.76668717
|
|
Virial quotient -1.00032947
|
|
Correlation energy -0.66001458
|
|
!RSPT2 STATE 1.4 Energy -515.278505423417
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.59284108
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.50675304
|
|
|
|
!RSPT expec <1.4|H|1.4> -515.199299402521
|
|
|
|
Correlation energy -0.68892532
|
|
!RSPT3 STATE 1.4 Energy -515.307416165557
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 108.44 18.87 24.71 11.40 53.25 0.02
|
|
REAL TIME * 155.35 SEC
|
|
DISK USED * 6.10 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: 40
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 17 conf 18 CSFs
|
|
N elec internal: 990 conf 1445 CSFs
|
|
N-1 el internal: 1626 conf 3738 CSFs
|
|
N-2 el internal: 1197 conf 3848 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 5 ( 2 2 1 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.71833222
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 3738
|
|
|
|
Number of internal configurations: 390
|
|
Number of singly external configurations: 287942
|
|
Number of doubly external configurations: 2285720
|
|
Total number of contracted configurations: 2574052
|
|
Total number of uncontracted configurations: 45241746
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89955933
|
|
Zeroth-order valence energy: -9.64023693
|
|
Zeroth-order total energy: -431.52620569
|
|
First-order energy: -83.19212654
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 491568 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 288124 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 1.02711326 -0.00813398 -514.72646620 -0.00813398 -0.58553520 0.27D-01 0.14D+00 0.25
|
|
2 1 1 1.17292681 -0.64120506 -515.35953728 -0.63307108 -0.00073128 0.30D-03 0.18D-03 0.67
|
|
3 1 1 1.17423533 -0.64299505 -515.36132728 -0.00179000 -0.00101402 0.11D-04 0.31D-05 1.09
|
|
4 1 1 1.17447141 -0.64310663 -515.36143885 -0.00011158 -0.00002012 0.39D-06 0.17D-06 1.52
|
|
5 1 1 1.17451668 -0.64312187 -515.36145410 -0.00001524 -0.00002962 0.20D-07 0.65D-08 1.95
|
|
6 1 1 1.17452442 -0.64312424 -515.36145646 -0.00000236 -0.00000114 0.10D-08 0.37D-09 2.36
|
|
7 1 1 1.17452632 -0.64312482 -515.36145705 -0.00000058 -0.00000116 0.61D-10 0.21D-10 2.79
|
|
8 1 1 1.17452668 -0.64312492 -515.36145714 -0.00000010 -0.00000007 0.39D-11 0.13D-11 3.21
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17452668 -0.59076691 -515.30909914
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00315609 0.00156624
|
|
Space S -0.06986061 0.02831430
|
|
Space P -0.51775021 0.14464613
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.6%
|
|
S 5.0% 4.0%
|
|
P 1.2% 48.6% 24.3%
|
|
|
|
Initialization: 4.7%
|
|
Other: 11.5%
|
|
|
|
Total CPU: 3.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00156624 gnorms= 0.02831430 gnormp= 0.14464613 gnorm= 1.17452668
|
|
ecorri= -0.00315609 ecorrs= -0.06986061 ecorrp= -0.51775021 ecorr= -0.64312492
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022022222 0.9547097
|
|
2222202/\22222 0.1965036
|
|
22222020222222 -0.1720071
|
|
2222/\2/\22222 0.0975661
|
|
22220222022222 -0.0705227
|
|
|
|
|
|
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 0.00156624 -0.00315607 0.63625322
|
|
Singles 0.02831430 -0.06986056 -0.15210426
|
|
Pairs 0.14464613 -0.51775018 -1.12727388
|
|
Total 1.17452668 -0.59076681 -0.64312492
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.71833222
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.97978019
|
|
One electron energy -1010.39201627
|
|
Two electron energy 342.01696855
|
|
Virial quotient -1.00074115
|
|
Correlation energy -0.64312492
|
|
!RSPT2 STATE 1.1 Energy -515.361457143020
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.04364354
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.65250355
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.298571212806
|
|
|
|
Correlation energy -0.68150619
|
|
!RSPT3 STATE 1.1 Energy -515.399838419289
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.07 500 610 700 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 * 127.66 19.21 18.87 24.71 11.40 53.25 0.02
|
|
REAL TIME * 175.84 SEC
|
|
DISK USED * 6.10 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 8 conf 10 CSFs
|
|
N elec internal: 945 conf 1400 CSFs
|
|
N-1 el internal: 1257 conf 3315 CSFs
|
|
N-2 el internal: 628 conf 3318 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 5 ( 2 2 1 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.61849085
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.88D-03
|
|
Number of N-2 electron functions: 195
|
|
Number of N-1 electron functions: 3315
|
|
|
|
Number of internal configurations: 340
|
|
Number of singly external configurations: 256123
|
|
Number of doubly external configurations: 2273443
|
|
Total number of contracted configurations: 2529906
|
|
Total number of uncontracted configurations: 38943085
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89955933
|
|
Zeroth-order valence energy: -9.36896096
|
|
Zeroth-order total energy: -431.25492971
|
|
First-order energy: -83.36356113
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 442161 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 285207 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 1.03030904 -0.00909271 -514.62758356 -0.00909271 -0.59174410 0.30D-01 0.14D+00 0.24
|
|
2 1 1 1.17583547 -0.64633765 -515.26482850 -0.63724494 -0.00089370 0.33D-03 0.20D-03 0.63
|
|
3 1 1 1.17667446 -0.64810074 -515.26659158 -0.00176308 -0.00110104 0.13D-04 0.31D-05 1.02
|
|
4 1 1 1.17692384 -0.64822092 -515.26671176 -0.00012018 -0.00002815 0.42D-06 0.21D-06 1.41
|
|
5 1 1 1.17697690 -0.64823874 -515.26672958 -0.00001782 -0.00003348 0.24D-07 0.72D-08 1.81
|
|
6 1 1 1.17698517 -0.64824127 -515.26673212 -0.00000253 -0.00000176 0.12D-08 0.49D-09 2.20
|
|
7 1 1 1.17698748 -0.64824198 -515.26673283 -0.00000071 -0.00000135 0.78D-10 0.26D-10 2.60
|
|
8 1 1 1.17698788 -0.64824209 -515.26673293 -0.00000010 -0.00000011 0.50D-11 0.18D-11 2.99
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17698788 -0.59514572 -515.21363657
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00230980 0.00119486
|
|
Space S -0.07598616 0.03171193
|
|
Space P -0.51684977 0.14408108
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.7%
|
|
S 6.0% 4.3%
|
|
P 1.0% 47.8% 23.4%
|
|
|
|
Initialization: 4.7%
|
|
Other: 12.0%
|
|
|
|
Total CPU: 3.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00119486 gnorms= 0.03171193 gnormp= 0.14408108 gnorm= 1.17698788
|
|
ecorri= -0.00230980 ecorrs= -0.07598616 ecorrp= -0.51684977 ecorr= -0.64824209
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/222\2 0.9690228
|
|
2222202/2222\2 0.2115430
|
|
22220222/222\2 -0.0787564
|
|
2222//22\222\2 -0.0630458
|
|
2222/\2/2222\2 -0.0559585
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00119486 -0.00230978 0.64321025
|
|
Singles 0.03171193 -0.07598610 -0.16553057
|
|
Pairs 0.14408108 -0.51684973 -1.12592176
|
|
Total 1.17698788 -0.59514561 -0.64824209
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.61849085
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.10652048
|
|
One electron energy -1010.06820666
|
|
Two electron energy 341.78788315
|
|
Virial quotient -1.00031103
|
|
Correlation energy -0.64824209
|
|
!RSPT2 STATE 1.4 Energy -515.266732934518
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.58495748
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.48671624
|
|
|
|
!RSPT expec <1.4|H|1.4> -515.201188098641
|
|
|
|
Correlation energy -0.68582763
|
|
!RSPT3 STATE 1.4 Energy -515.304318479428
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.07 500 610 700 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 * 146.12 18.46 19.21 18.87 24.71 11.40 53.25 0.02
|
|
REAL TIME * 195.57 SEC
|
|
DISK USED * 6.10 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -515.304318479428
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-515.30431848 -515.39983842 -515.30741617 -515.40037455 -514.61849085
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|