1214 lines
51 KiB
Plaintext
1214 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1193462/molpro.UWFRkzKuAC/
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Global scratch directory : /state/partition1/1193462/molpro.UWFRkzKuAC/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1193462/molpro.UWFRkzKuAC/
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id : irsamc
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Nodes nprocs
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compute-14-5.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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***,acetone, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation including sigma
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memory,2000,m
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file,2,acet_sa2cas5_avtz_3au.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 0.18807702
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C 0.00000000 2.42007545 -1.31764698
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C 0.00000000 -2.42007545 -1.31764698
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O 0.00000000 0.00000000 2.48269094
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H 0.00000000 4.03690733 -0.05185132
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H 0.00000000 -4.03690733 -0.05185132
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H 1.66061256 2.48420530 -2.53995285
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H -1.66061256 2.48420530 -2.53995285
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H 1.66061256 -2.48420530 -2.53995285
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H -1.66061256 -2.48420530 -2.53995285}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,5,1
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closed,7,1,4,1
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wf,32,1,0
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wf,32,4,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,32,1,0}
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{RS3,shift=0.3
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wf,32,4,2}
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{RS3,shift=0.3,ipea=0.25
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wf,32,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,4,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * acetone, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation inclu
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64 bit serial version DATE: 19-Dec-21 TIME: 11:50:56
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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 acet_sa2cas5_avtz_3au.wfu assigned. Implementation=df Size= 20.02 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 = 32.00000000
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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) = -1.06625922 -0.43787604
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -1.26323991
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_HOMO = 5.30000000
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_EHOMO = -0.40853964
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_LUMO = 3.20000000
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_ELUMO = 0.15824380
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_ENERGY(1:2) = -192.09452264 -191.93039297
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 119.67599834
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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 = 02-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/ACETONE/molpro.xml
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_PGROUP = C2v
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_TIME = 14:26:04
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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) = 14.56772672 14.56772672
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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) = -5.08528816 -5.08528816
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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 20.02 500 610 700 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 * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.50 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O 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 0.188077020
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2 C 6.00 0.000000000 2.420075450 -1.317646980
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3 C 6.00 0.000000000 -2.420075450 -1.317646980
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4 O 8.00 0.000000000 0.000000000 2.482690940
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5 H 1.00 0.000000000 4.036907330 -0.051851320
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6 H 1.00 0.000000000 -4.036907330 -0.051851320
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7 H 1.00 1.660612560 2.484205300 -2.539952850
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8 H 1.00 -1.660612560 2.484205300 -2.539952850
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9 H 1.00 1.660612560 -2.484205300 -2.539952850
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10 H 1.00 -1.660612560 -2.484205300 -2.539952850
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Bond lengths in Bohr (Angstrom)
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1-2 2.850257874 1-3 2.850257874 1-4 2.294613920 2-5 2.053383545 2-7 2.062953793
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( 1.508291512) ( 1.508291512) ( 1.214257394) ( 1.086603777) ( 1.091668134)
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2- 8 2.062953793 3- 6 2.053383545 3- 9 2.062953793 3-10 2.062953793
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( 1.091668134) ( 1.086603777) ( 1.091668134) ( 1.091668134)
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Bond angles
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1-2-5 110.05401918 1-2-7 109.84031508 1-2-8 109.84031508 1-3-6 110.05401918
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1- 3- 9 109.84031508 1- 3-10 109.84031508 2- 1- 3 116.22185467 2- 1- 4 121.88907267
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3-1-4 121.88907267 5-2-7 109.92362820 5-2-8 109.92362820 6-3-9 109.92362820
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6- 3-10 109.92362820 7- 2- 8 107.21440224 9- 3-10 107.21440224
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NUCLEAR CHARGE: 32
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NUMBER OF PRIMITIVE AOS: 430
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NUMBER OF SYMMETRY AOS: 382
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NUMBER OF CONTRACTIONS: 322 ( 107A1 + 68B1 + 91B2 + 56A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 119.67599834
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Eigenvalues of metric
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1 0.213E-04 0.419E-04 0.622E-04 0.841E-04 0.159E-03 0.296E-03 0.524E-03 0.822E-03
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2 0.846E-04 0.602E-03 0.775E-03 0.120E-02 0.276E-02 0.371E-02 0.396E-02 0.499E-02
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3 0.191E-04 0.282E-04 0.420E-04 0.108E-03 0.213E-03 0.476E-03 0.709E-03 0.836E-03
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4 0.589E-04 0.322E-03 0.632E-03 0.797E-03 0.219E-02 0.290E-02 0.449E-02 0.499E-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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2099.773 MB (compressed) written to integral file ( 60.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 342348883. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999848 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 433328582. AND WROTE 337816906. INTEGRALS IN 973 RECORDS. CPU TIME: 6.82 SEC, REAL TIME: 9.16 SEC
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SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 4.17 SEC, REAL TIME: 5.55 SEC
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FILE SIZES: FILE 1: 2132.1 MBYTE, FILE 4: 4081.1 MBYTE, TOTAL: 6213.2 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 1693.82 500 700 610 900 950 970 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 20.02 500 610 700 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 * 25.77 25.65 0.01
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REAL TIME * 31.46 SEC
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DISK USED * 5.81 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: 13 ( 7 1 4 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=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 12 (14 determinants, 50 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: 1582 ( 20 closed/active, 1150 closed/virtual, 0 active/active, 412 active/virtual )
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Total number of variables: 1624
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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
|
||
|
|
1 4 4 0 -192.01245780 -192.01245780 0.00000000 0.00000001 0.00000000 0.00000000 0.76E-08 3.32
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-09)
|
||
|
|
Final energy: -192.01245780
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 4 1 s 0.99823
|
||
|
|
2.1 2.00000 0.00000 1 1 s 1.00036
|
||
|
|
3.1 2.00000 0.00000 2 1 s 1.00099
|
||
|
|
4.1 2.00000 0.00000 4 2 s 0.84265 4 1 pz 0.27151
|
||
|
|
5.1 2.00000 0.00000 1 2 s 0.37701 2 2 s 0.67472 4 2 s -0.35790 7 1 s 0.38591
|
||
|
|
6.1 2.00000 0.00000 1 2 s -0.53930 1 1 pz 0.25632 2 2 s 0.26879 2 1 py 0.51180
|
||
|
|
5 1 s 0.40482 7 1 s 0.41304
|
||
|
|
7.1 2.00000 0.00000 2 1 pz 0.60076 2 1 py 0.26524 5 1 s 0.64433 5 3 s -0.29220
|
||
|
|
7 1 s -0.51817
|
||
|
|
8.1 1.00000 0.00000 1 2 s -0.36833 1 1 pz -0.58271 4 1 pz 0.76155
|
||
|
|
9.1 1.00000 0.00000 1 2 s -0.92811 1 4 s -0.54451 1 5 s -0.97889 1 1 pz -1.15748
|
||
|
|
2 4 s 0.27688 2 5 s 0.41490 4 2 s 0.66722 4 4 s 0.59330
|
||
|
|
4 5 s 0.62011 4 1 pz -1.24434
|
||
|
|
1.2 2.00000 0.00000 2 1 px 0.64090 7 1 s 0.82298 7 3 s -0.40495
|
||
|
|
2.2 1.00000 0.00000 1 1 px 0.47684 4 1 px 0.76727
|
||
|
|
3.2 1.00000 0.00000 1 1 px 0.86102 4 1 px -0.64913 7 1 s -0.30544
|
||
|
|
1.3 2.00000 0.00000 2 1 s 1.00032
|
||
|
|
2.3 2.00000 0.00000 1 1 py 0.25763 2 2 s 0.79989 5 1 s 0.36866 7 1 s 0.47290
|
||
|
|
3.3 2.00000 0.00000 1 1 py 0.46009 2 4 s -0.28427 2 1 pz 0.60631 7 1 s -0.58017
|
||
|
|
7 3 s 0.28140
|
||
|
|
4.3 2.00000 0.00000 1 1 py -0.38532 2 4 s 0.33185 2 1 py 0.64750 5 1 s 0.71621
|
||
|
|
5 3 s -0.35958
|
||
|
|
5.3 1.00000 0.00000 4 1 py 0.92037
|
||
|
|
1.4 2.00000 0.00000 2 1 px 0.67434 7 1 s 0.85934 7 3 s -0.35506
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
20 20 2 0.96977982
|
||
|
|
20 02 2 -0.16201115
|
||
|
|
20 ba 2 -0.09257658
|
||
|
|
20 ab 2 0.09257658
|
||
|
|
02 20 2 -0.06396378
|
||
|
|
ab ba 2 0.05430406
|
||
|
|
ba ab 2 0.05430406
|
||
|
|
|
||
|
|
Energy: -192.09452264
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
20 2a a 0.98335415
|
||
|
|
20 a2 a 0.14836974
|
||
|
|
02 2a a -0.06771461
|
||
|
|
|
||
|
|
Energy: -191.93039297
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -192.094522641415
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 192.01670017
|
||
|
|
One electron energy -497.57073333
|
||
|
|
Two electron energy 185.80021235
|
||
|
|
Virial ratio 2.00040529
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.06625920
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.70998306
|
||
|
|
|
||
|
|
Results for state 1.4
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.4 Energy -191.930392967234
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 192.17259863
|
||
|
|
One electron energy -497.27736384
|
||
|
|
Two electron energy 185.67097254
|
||
|
|
Virial ratio 1.99873965
|
||
|
|
|
||
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.43787603
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.11289696
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -1.066259200807 au = -2.709983059587 Debye
|
||
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.437876028896 au = -1.112896957521 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -20.58976 4 1 s 0.99823
|
||
|
|
2.1 2.00000 -11.26226 1 1 s 1.00036
|
||
|
|
3.1 2.00000 -11.22919 2 1 s 1.00099
|
||
|
|
4.1 2.00000 -1.18011 4 2 s 0.84265 4 1 pz 0.27151
|
||
|
|
5.1 2.00000 -1.02557 1 2 s 0.37701 2 2 s 0.67472 4 2 s -0.35790 7 1 s 0.38591
|
||
|
|
6.1 2.00000 -0.70067 1 2 s -0.53930 1 1 pz 0.25632 2 2 s 0.26879 2 1 py 0.51180
|
||
|
|
5 1 s 0.40482 7 1 s 0.41304
|
||
|
|
7.1 2.00000 -0.58407 2 1 pz 0.60076 2 1 py 0.26524 5 1 s 0.64433 5 3 s -0.29220
|
||
|
|
7 1 s -0.51817
|
||
|
|
8.1 1.98206 -0.88978 1 2 s -0.36687 1 1 pz -0.58089 4 1 pz 0.76351
|
||
|
|
9.1 0.01840 1.02561 1 2 s -0.92869 1 4 s -0.54428 1 5 s -0.97868 1 1 pz -1.15839
|
||
|
|
2 4 s 0.27679 2 5 s 0.41480 4 2 s 0.66690 4 4 s 0.59345
|
||
|
|
4 5 s 0.62007 4 1 pz -1.24314
|
||
|
|
1.2 2.00000 -0.58737 2 1 px 0.64090 7 1 s 0.82298 7 3 s -0.40495
|
||
|
|
2.2 1.94340 -0.54879 1 1 px 0.43451 4 1 px 0.79785
|
||
|
|
3.2 0.55659 0.08056 1 1 px 0.88314 4 1 px -0.61115 7 1 s -0.31049
|
||
|
|
1.3 2.00000 -11.22921 2 1 s 1.00032
|
||
|
|
2.3 2.00000 -0.95420 1 1 py 0.25763 2 2 s 0.79989 5 1 s 0.36866 7 1 s 0.47290
|
||
|
|
3.3 2.00000 -0.60655 1 1 py 0.46009 2 4 s -0.28427 2 1 pz 0.60631 7 1 s -0.58017
|
||
|
|
7 3 s 0.28140
|
||
|
|
4.3 2.00000 -0.51960 1 1 py -0.38532 2 4 s 0.33185 2 1 py 0.64750 5 1 s 0.71621
|
||
|
|
5 3 s -0.35958
|
||
|
|
5.3 1.49955 -0.35051 4 1 py 0.92037
|
||
|
|
1.4 2.00000 -0.54888 2 1 px 0.67434 7 1 s 0.85934 7 3 s -0.35506
|
||
|
|
|
||
|
|
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 0.95803815
|
||
|
|
20 02 2 -0.15036129
|
||
|
|
20 ba 2 -0.14711332
|
||
|
|
20 ab 2 0.14711332
|
||
|
|
02 20 2 -0.06291732
|
||
|
|
ab ba 2 0.05239430
|
||
|
|
ba ab 2 0.05239430
|
||
|
|
|
||
|
|
Energy: -192.09452264
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
20 2a a 0.98946802
|
||
|
|
20 a2 a 0.10035636
|
||
|
|
02 2a a -0.06861053
|
||
|
|
|
||
|
|
Energy: -191.93039297
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1746.05 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 31.72 5.94 25.65 0.01
|
||
|
|
REAL TIME * 38.04 SEC
|
||
|
|
DISK USED * 5.81 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: 32
|
||
|
|
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: 4 ( 3 0 1 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: 2.55 sec, npass= 1 Memory used: 3.09 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -192.09452264
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-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= 0.34D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.67599834
|
||
|
|
Core energy: -208.57246013
|
||
|
|
Zeroth-order valence energy: -17.04757599
|
||
|
|
Zeroth-order total energy: -105.94403778
|
||
|
|
First-order energy: -86.15048486
|
||
|
|
|
||
|
|
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 1.02638414 -0.00791524 -192.10243788 -0.00791524 -0.63205009 0.26D-01 0.13D+00 3.72
|
||
|
|
2 1 1 1.15814382 -0.68092269 -192.77544533 -0.67300745 0.00036051 0.41D-03 0.19D-03 4.01
|
||
|
|
3 1 1 1.15934084 -0.68324893 -192.77777157 -0.00232624 -0.00150168 0.17D-04 0.35D-05 4.30
|
||
|
|
4 1 1 1.15956150 -0.68337889 -192.77790153 -0.00012996 0.00003862 0.73D-06 0.23D-06 4.59
|
||
|
|
5 1 1 1.15961014 -0.68339642 -192.77791906 -0.00001753 -0.00005218 0.48D-07 0.89D-08 4.88
|
||
|
|
6 1 1 1.15961633 -0.68339849 -192.77792113 -0.00000207 0.00000172 0.31D-08 0.67D-09 5.17
|
||
|
|
7 1 1 1.15961874 -0.68339918 -192.77792182 -0.00000069 -0.00000252 0.25D-09 0.37D-10 5.46
|
||
|
|
8 1 1 1.15961898 -0.68339923 -192.77792188 -0.00000006 0.00000009 0.20D-10 0.29D-11 5.74
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.15961898 -0.63551354 -192.73003618
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00313869 0.00129992
|
||
|
|
Space S -0.08575222 0.02628685
|
||
|
|
Space P -0.54662262 0.13203221
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.3%
|
||
|
|
S 2.8% 1.2%
|
||
|
|
P 0.3% 21.3% 7.1%
|
||
|
|
|
||
|
|
Initialization: 63.6%
|
||
|
|
Other: 3.3%
|
||
|
|
|
||
|
|
Total CPU: 5.7 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00129992 gnorms= 0.02628685 gnormp= 0.13203221 gnorm= 1.15961898
|
||
|
|
ecorri= -0.00313869 ecorrs= -0.08575222 ecorrp= -0.54662262 ecorr= -0.68339923
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222022022222 0.9580381
|
||
|
|
2222202/\22222 0.2080497
|
||
|
|
22222020222222 -0.1503613
|
||
|
|
2222/\2/\22222 -0.0869025
|
||
|
|
22220222022222 -0.0629173
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00129992 -0.00313869 0.67664866
|
||
|
|
Singles 0.02628685 -0.08575211 -0.18442712
|
||
|
|
Pairs 0.13203221 -0.54662256 -1.17562077
|
||
|
|
Total 1.15961898 -0.63551336 -0.68339923
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -192.09452264
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 192.38540760
|
||
|
|
One electron energy -497.19016343
|
||
|
|
Two electron energy 184.73624321
|
||
|
|
Virial quotient -1.00204025
|
||
|
|
Correlation energy -0.68339923
|
||
|
|
!RSPT2 STATE 1.1 Energy -192.777921876219
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.03380537
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.62749906
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -192.711209199584
|
||
|
|
|
||
|
|
Correlation energy -0.71512146
|
||
|
|
!RSPT3 STATE 1.1 Energy -192.809644101804
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1746.05 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 47.48 15.76 5.94 25.65 0.01
|
||
|
|
REAL TIME * 55.05 SEC
|
||
|
|
DISK USED * 5.81 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 Triplet
|
||
|
|
Number of electrons: 32
|
||
|
|
Maximum number of shells: 4
|
||
|
|
Maximum number of spin couplings: 28
|
||
|
|
|
||
|
|
Reference space: 8 conf 12 CSFs
|
||
|
|
N elec internal: 899 conf 1809 CSFs
|
||
|
|
N-1 el internal: 1257 conf 5373 CSFs
|
||
|
|
N-2 el internal: 628 conf 6089 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: 4 ( 3 0 1 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 -191.93039297
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03
|
||
|
|
Number of N-2 electron functions: 195
|
||
|
|
Number of N-1 electron functions: 5373
|
||
|
|
|
||
|
|
Number of internal configurations: 466
|
||
|
|
Number of singly external configurations: 415557
|
||
|
|
Number of doubly external configurations: 2273443
|
||
|
|
Total number of contracted configurations: 2689466
|
||
|
|
Total number of uncontracted configurations: 71352615
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.33D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.67599834
|
||
|
|
Core energy: -208.57246013
|
||
|
|
Zeroth-order valence energy: -16.59957736
|
||
|
|
Zeroth-order total energy: -105.49603916
|
||
|
|
First-order energy: -86.43435381
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 458178 words, CPU-Time: 0.01 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 291716 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 1.03540242 -0.01062073 -191.94101369 -0.01062073 -0.64485808 0.35D-01 0.13D+00 0.15
|
||
|
|
2 1 1 1.17212515 -0.70187302 -192.63226599 -0.69125229 -0.00028507 0.58D-03 0.17D-03 0.51
|
||
|
|
3 1 1 1.17338001 -0.70453002 -192.63492298 -0.00265700 -0.00161705 0.20D-04 0.40D-05 0.87
|
||
|
|
4 1 1 1.17367829 -0.70469259 -192.63508556 -0.00016257 0.00000554 0.10D-05 0.26D-06 1.24
|
||
|
|
5 1 1 1.17374515 -0.70471606 -192.63510903 -0.00002347 -0.00005726 0.58D-07 0.11D-07 1.61
|
||
|
|
6 1 1 1.17375488 -0.70471923 -192.63511220 -0.00000317 -0.00000002 0.43D-08 0.89D-09 1.98
|
||
|
|
7 1 1 1.17375829 -0.70472019 -192.63511316 -0.00000096 -0.00000281 0.30D-09 0.49D-10 2.35
|
||
|
|
8 1 1 1.17375877 -0.70472031 -192.63511328 -0.00000012 -0.00000002 0.27D-10 0.47D-11 2.72
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.17375877 -0.65259268 -192.58298565
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00637246 0.00344083
|
||
|
|
Space S -0.10273211 0.03664051
|
||
|
|
Space P -0.54348812 0.13367743
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.7%
|
||
|
|
S 6.6% 6.6%
|
||
|
|
P 0.7% 59.2% 16.2%
|
||
|
|
|
||
|
|
Initialization: 3.3%
|
||
|
|
Other: 6.6%
|
||
|
|
|
||
|
|
Total CPU: 2.7 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00344083 gnorms= 0.03664051 gnormp= 0.13367743 gnorm= 1.17375877
|
||
|
|
ecorri= -0.00637246 ecorrs= -0.10273211 ecorrp= -0.54348812 ecorr= -0.70472031
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222022/222/2 0.9894680
|
||
|
|
2222202/2222/2 0.1003564
|
||
|
|
22220222/222/2 -0.0686105
|
||
|
|
2222/\2/2222/2 0.0626278
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00344083 -0.00637244 0.69095714
|
||
|
|
Singles 0.03664051 -0.10273197 -0.22187609
|
||
|
|
Pairs 0.13367743 -0.54348805 -1.17380137
|
||
|
|
Total 1.17375877 -0.65259246 -0.70472031
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -191.93039297
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 192.62351899
|
||
|
|
One electron energy -496.90943367
|
||
|
|
Two electron energy 184.59832206
|
||
|
|
Virial quotient -1.00006019
|
||
|
|
Correlation energy -0.70472031
|
||
|
|
!RSPT2 STATE 1.4 Energy -192.635113279931
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.45970619
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.16838007
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -192.546884635065
|
||
|
|
|
||
|
|
Correlation energy -0.72361253
|
||
|
|
!RSPT3 STATE 1.4 Energy -192.654005494286
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1746.05 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 61.23 13.75 15.76 5.94 25.65 0.01
|
||
|
|
REAL TIME * 69.69 SEC
|
||
|
|
DISK USED * 5.81 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: 32
|
||
|
|
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: 4 ( 3 0 1 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 -192.09452264
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-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= 0.34D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.67599834
|
||
|
|
Core energy: -208.57246013
|
||
|
|
Zeroth-order valence energy: -11.10481890
|
||
|
|
Zeroth-order total energy: -100.00128070
|
||
|
|
First-order energy: -92.09324195
|
||
|
|
|
||
|
|
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 1.02488249 -0.00746475 -192.10198739 -0.00746475 -0.63005093 0.25D-01 0.13D+00 0.15
|
||
|
|
2 1 1 1.15667665 -0.67874486 -192.77326750 -0.67128011 0.00012157 0.35D-03 0.19D-03 0.43
|
||
|
|
3 1 1 1.15782979 -0.68098111 -192.77550376 -0.00223625 -0.00142882 0.14D-04 0.33D-05 0.72
|
||
|
|
4 1 1 1.15805607 -0.68110881 -192.77563146 -0.00012770 0.00002365 0.55D-06 0.22D-06 1.01
|
||
|
|
5 1 1 1.15810209 -0.68112530 -192.77564795 -0.00001649 -0.00004814 0.34D-07 0.82D-08 1.30
|
||
|
|
6 1 1 1.15810870 -0.68112748 -192.77565012 -0.00000217 0.00000076 0.20D-08 0.59D-09 1.59
|
||
|
|
7 1 1 1.15811092 -0.68112810 -192.77565074 -0.00000063 -0.00000224 0.14D-09 0.32D-10 1.88
|
||
|
|
8 1 1 1.15811119 -0.68112817 -192.77565081 -0.00000007 0.00000002 0.97D-11 0.25D-11 2.17
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.15811119 -0.63369482 -192.72821746
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00307393 0.00124028
|
||
|
|
Space S -0.08451721 0.02514058
|
||
|
|
Space P -0.54610367 0.13173033
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.9%
|
||
|
|
S 7.4% 4.1%
|
||
|
|
P 0.9% 54.4% 19.8%
|
||
|
|
|
||
|
|
Initialization: 4.1%
|
||
|
|
Other: 8.3%
|
||
|
|
|
||
|
|
Total CPU: 2.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00124028 gnorms= 0.02514058 gnormp= 0.13173033 gnorm= 1.15811119
|
||
|
|
ecorri= -0.00307393 ecorrs= -0.08451721 ecorrp= -0.54610367 ecorr= -0.68112817
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222022022222 0.9580381
|
||
|
|
2222202/\22222 0.2080497
|
||
|
|
22222020222222 -0.1503613
|
||
|
|
2222/\2/\22222 -0.0869025
|
||
|
|
22220222022222 -0.0629173
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00124028 -0.00307392 0.67451997
|
||
|
|
Singles 0.02514058 -0.08451712 -0.18168690
|
||
|
|
Pairs 0.13173033 -0.54610362 -1.17396125
|
||
|
|
Total 1.15811119 -0.63369465 -0.68112817
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -192.09452264
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 192.39348145
|
||
|
|
One electron energy -497.19232846
|
||
|
|
Two electron energy 184.74067931
|
||
|
|
Virial quotient -1.00198639
|
||
|
|
Correlation energy -0.68112817
|
||
|
|
!RSPT2 STATE 1.1 Energy -192.775650813624
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.04004288
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.64335219
|
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|
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!RSPT expec <1.1|H|1.1> -192.711497952630
|
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|
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Correlation energy -0.71452604
|
||
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!RSPT3 STATE 1.1 Energy -192.809048676575
|
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|
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|
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**********************************************************************************************************************************
|
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
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|
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1 20 1746.05 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
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|
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1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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|
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
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|
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|
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2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
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|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
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|
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|
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PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 73.56 12.33 13.75 15.76 5.94 25.65 0.01
|
||
|
|
REAL TIME * 82.88 SEC
|
||
|
|
DISK USED * 5.81 GB
|
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|
|
**********************************************************************************************************************************
|
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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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|
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|
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|
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IPEA shift= 0.25
|
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|
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|
|
Level shift= 0.30
|
||
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|
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|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
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|
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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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|
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|
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Reference symmetry: 4 Triplet
|
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|
|
Number of electrons: 32
|
||
|
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Maximum number of shells: 4
|
||
|
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Maximum number of spin couplings: 28
|
||
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|
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|
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Reference space: 8 conf 12 CSFs
|
||
|
|
N elec internal: 899 conf 1809 CSFs
|
||
|
|
N-1 el internal: 1257 conf 5373 CSFs
|
||
|
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N-2 el internal: 628 conf 6089 CSFs
|
||
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|
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|
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Number of electrons in valence space: 24
|
||
|
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Maximum number of open shell orbitals in reference space: 4
|
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|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
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|
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|
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|
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Number of core orbitals: 4 ( 3 0 1 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 )
|
||
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|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
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|
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|
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Coulomb and exchange operators available. No transformation done.
|
||
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|
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Number of p-space configurations: 2
|
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|
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Reference wavefunction optimized for reference space (refopt=1)
|
||
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|
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|
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State Reference Energy
|
||
|
|
1 -191.93039297
|
||
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|
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|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03
|
||
|
|
Number of N-2 electron functions: 195
|
||
|
|
Number of N-1 electron functions: 5373
|
||
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|
||
|
|
Number of internal configurations: 466
|
||
|
|
Number of singly external configurations: 415557
|
||
|
|
Number of doubly external configurations: 2273443
|
||
|
|
Total number of contracted configurations: 2689466
|
||
|
|
Total number of uncontracted configurations: 71352615
|
||
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|
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|
|
Weight factors for SA-density in H0: 1.000000
|
||
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|
||
|
|
FIMAX= 0.33D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.67599834
|
||
|
|
Core energy: -208.57246013
|
||
|
|
Zeroth-order valence energy: -10.86106790
|
||
|
|
Zeroth-order total energy: -99.75752969
|
||
|
|
First-order energy: -92.17286327
|
||
|
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|
||
|
|
Diagonal Coupling coefficients finished. Storage: 458178 words, CPU-Time: 0.00 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 291716 words, CPU-time: 0.00 seconds.
|
||
|
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|
||
|
|
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 1.03012733 -0.00903820 -191.93943116 -0.00903820 -0.63660791 0.30D-01 0.13D+00 0.16
|
||
|
|
2 1 1 1.16432667 -0.69090241 -192.62129538 -0.68186421 -0.00038251 0.41D-03 0.16D-03 0.52
|
||
|
|
3 1 1 1.16526196 -0.69321198 -192.62360495 -0.00230957 -0.00142370 0.14D-04 0.34D-05 0.88
|
||
|
|
4 1 1 1.16552647 -0.69335259 -192.62374556 -0.00014061 -0.00000106 0.55D-06 0.20D-06 1.24
|
||
|
|
5 1 1 1.16557712 -0.69337044 -192.62376340 -0.00001785 -0.00004695 0.31D-07 0.82D-08 1.60
|
||
|
|
6 1 1 1.16558503 -0.69337300 -192.62376596 -0.00000256 -0.00000033 0.17D-08 0.56D-09 1.97
|
||
|
|
7 1 1 1.16558736 -0.69337365 -192.62376661 -0.00000065 -0.00000212 0.12D-09 0.29D-10 2.34
|
||
|
|
8 1 1 1.16558769 -0.69337373 -192.62376670 -0.00000008 -0.00000003 0.78D-11 0.22D-11 2.71
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.16558769 -0.64369742 -192.57409039
|
||
|
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|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00578246 0.00270791
|
||
|
|
Space S -0.09743989 0.03114964
|
||
|
|
Space P -0.54047507 0.13173014
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.4%
|
||
|
|
S 7.0% 6.3%
|
||
|
|
P 0.7% 59.0% 17.0%
|
||
|
|
|
||
|
|
Initialization: 3.7%
|
||
|
|
Other: 5.9%
|
||
|
|
|
||
|
|
Total CPU: 2.7 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00270791 gnorms= 0.03114964 gnormp= 0.13173014 gnorm= 1.16558769
|
||
|
|
ecorri= -0.00578246 ecorrs= -0.09743989 ecorrp= -0.54047507 ecorr= -0.69337373
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222022/222/2 0.9894680
|
||
|
|
2222202/2222/2 0.1003564
|
||
|
|
22220222/222/2 -0.0686105
|
||
|
|
2222/\2/2222/2 0.0626278
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00270791 -0.00578245 0.68091614
|
||
|
|
Singles 0.03114964 -0.09743979 -0.20991921
|
||
|
|
Pairs 0.13173014 -0.54047502 -1.16437066
|
||
|
|
Total 1.16558769 -0.64369726 -0.69337373
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -191.93039297
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 192.61667334
|
||
|
|
One electron energy -496.92107545
|
||
|
|
Two electron energy 184.62131042
|
||
|
|
Virial quotient -1.00003683
|
||
|
|
Correlation energy -0.69337373
|
||
|
|
!RSPT2 STATE 1.4 Energy -192.623766695717
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.45662951
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.16056042
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -192.549755087541
|
||
|
|
|
||
|
|
Correlation energy -0.72192089
|
||
|
|
!RSPT3 STATE 1.4 Energy -192.652313855141
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1746.05 500 700 610 900 950 970 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 20.02 500 610 700 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 * 87.26 13.69 12.33 13.75 15.76 5.94 25.65 0.01
|
||
|
|
REAL TIME * 97.51 SEC
|
||
|
|
DISK USED * 5.81 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -192.652313855141
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-192.65231386 -192.80904868 -192.65400549 -192.80964410 -191.93039297
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|