1254 lines
51 KiB
Plaintext
1254 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1198727/molpro.BQWSyEXosH/
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Global scratch directory : /state/partition1/1198727/molpro.BQWSyEXosH/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198727/molpro.BQWSyEXosH/
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id : irsamc
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Nodes nprocs
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compute-15-2.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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***,propynal, CASPT3(6,6)/aug-cc-pVTZ 1Ap and triplet 1Ap calculation
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memory,2000,m
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file,2,propyn_sa2cas6_avtz_3ap.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.78051115 0.00000000 -1.38900384
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C -0.17873562 0.00000000 1.27825868
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C 0.23763714 0.00000000 3.52644798
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O 0.80143996 0.00000000 -3.04628328
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H -2.80713069 0.00000000 -1.82768750
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H 0.64026209 0.00000000 5.48853193}
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BASIS=AVTZ
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INT
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{MULTI
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occ,13,4
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closed,11,0
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wf,28,1,0
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wf,28,1,2
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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,28,1,0}
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{RS3,shift=0.3
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wf,28,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.11 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 * propynal, CASPT3(6,6)/aug-cc-pVTZ 1Ap and triplet 1Ap calculation
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64 bit serial version DATE: 09-Feb-22 TIME: 10:46:53
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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 propyn_sa2cas6_avtz_3ap.wfu assigned. Implementation=df Size= 23.52 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 = 28.00000000
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_PROGRAM = MULTI
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_DMX(1:2) = -0.58985665 -0.33037145
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 0.82415845 0.80786984
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_DMX_SCF = -0.67487614
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 1.04000630
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_HOMO = 2.20000000
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_EHOMO = -0.42076703
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_LUMO = 3.20000000
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_ELUMO = 0.07875847
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_ENERGY(1:2) = -189.70979210 -189.53759858
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 88.88682942
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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 = 07-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PROPYNAL/molpro.xml
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_PGROUP = Cs
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_TIME = 10:11:50
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.11862741 -0.11862741
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 5.70443673 5.70443673
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_DMX_NUC(1:2) = -0.08500670 -0.08500670
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.21520489 -0.21520489
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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 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141
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VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.02
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REAL TIME * 0.38 SEC
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DISK USED * 35.00 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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 -0.780511150 0.000000000 -1.389003840
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2 C 6.00 -0.178735620 0.000000000 1.278258680
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3 C 6.00 0.237637140 0.000000000 3.526447980
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4 O 8.00 0.801439960 0.000000000 -3.046283280
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5 H 1.00 -2.807130690 0.000000000 -1.827687500
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6 H 1.00 0.640262090 0.000000000 5.488531930
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Bond lengths in Bohr (Angstrom)
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1-2 2.734304873 1-4 2.291101145 1-5 2.073554946 2-3 2.286421091 3-6 2.002967867
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( 1.446931827) ( 1.212398514) ( 1.097278023) ( 1.209921936) ( 1.059924950)
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Bond angles
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1-2-3 177.77855684 2-1-4 123.61823318 2-1-5 114.92779555 2-3-6 178.89622535
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4-1-5 121.45397127
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NUCLEAR CHARGE: 28
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 152A' + 78A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 18 ( 14A' + 4A" )
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NUCLEAR REPULSION ENERGY 88.88682942
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Eigenvalues of metric
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1 0.715E-05 0.104E-04 0.285E-04 0.346E-04 0.882E-04 0.113E-03 0.243E-03 0.321E-03
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2 0.368E-03 0.851E-03 0.293E-02 0.352E-02 0.512E-02 0.597E-02 0.611E-02 0.735E-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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918.553 MB (compressed) written to integral file ( 55.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 179836431. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 206630301. AND WROTE 171912946. INTEGRALS IN 499 RECORDS. CPU TIME: 1.47 SEC, REAL TIME: 2.20 SEC
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SORT2 READ 171912946. AND WROTE 179836431. INTEGRALS IN 3504 RECORDS. CPU TIME: 1.59 SEC, REAL TIME: 2.06 SEC
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FILE SIZES: FILE 1: 950.1 MBYTE, FILE 4: 2093.0 MBYTE, TOTAL: 3043.1 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 816.22 500 700 610 900 950 970 1000 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141
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VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 10.34 10.22 0.02
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REAL TIME * 12.50 SEC
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DISK USED * 2.86 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: 11 ( 11 0 )
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Number of active orbitals: 6 ( 2 4 )
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Number of external orbitals: 213 ( 139 74 )
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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: 95 (208 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 93 (113 determinants, 225 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: 2125 ( 22 closed/active, 1529 closed/virtual, 0 active/active, 574 active/virtual )
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Total number of variables: 2446
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 10 8 0 -189.62369534 -189.62369534 -0.00000000 0.00000054 0.00000000 0.00000000 0.16E-05 2.25
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.37E-10)
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Final energy: -189.62369534
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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 0.99827
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2.1 2.00000 0.00000 1 1 s 1.00054
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3.1 2.00000 0.00000 2 1 s 0.86904 3 1 s 0.49406
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4.1 2.00000 0.00000 2 1 s -0.49519 3 1 s 0.86976
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5.1 2.00000 0.00000 1 2 s 0.42161 4 2 s 0.81505
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6.1 2.00000 0.00000 2 2 s 0.69653 2 4 s -0.36629 2 5 s -0.25501 3 2 s 0.61297
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3 1 pz -0.25680
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7.1 2.00000 0.00000 1 2 s -0.59487 2 1 pz 0.43285 2 3 pz -0.34948 3 2 s 0.42551
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3 4 s 0.26922 4 2 s 0.33240 5 1 s -0.32265
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8.1 2.00000 0.00000 1 1 pz 0.28846 2 2 s 0.34376 3 2 s -0.31419 3 4 s -0.29239
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3 1 pz -0.41793 4 1 px 0.34828 5 1 s -0.33979 6 1 s -0.55893
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6 3 s 0.32422
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9.1 2.00000 0.00000 1 1 px 0.33151 1 1 pz 0.31077 2 1 pz -0.40382 3 1 pz 0.48361
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4 1 px 0.30504 4 1 pz 0.28085 5 1 s -0.34054 6 1 s 0.47457
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6 3 s -0.25900
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10.1 2.00000 0.00000 1 1 px 0.44642 1 1 pz -0.32860 4 2 s -0.27668 4 1 px -0.40950
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4 1 pz 0.59717 5 1 s -0.29832
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11.1 2.00000 0.00000 2 1 pz 0.30113 2 3 pz -0.25186 4 1 px 0.60166 4 1 pz 0.52501
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5 1 s 0.47729
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12.1 1.00000 0.00000 2 1 px 0.61906 3 1 px 0.62481
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13.1 1.00000 0.00000 2 1 px -0.91285 3 1 px 0.90906
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1.2 1.00000 0.00000 1 1 py 0.45625 2 1 py 0.49952 3 1 py 0.38771 4 1 py 0.36962
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2.2 1.00000 0.00000 1 1 py -0.34698 2 1 py 0.37857 3 1 py 0.47992 4 1 py -0.59461
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3.2 1.00000 0.00000 1 1 py -0.55142 2 1 py -0.27677 3 1 py 0.52570 4 1 py 0.63778
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4.2 1.00000 0.00000 1 1 py 0.66671 2 1 py -0.81231 3 1 py 0.64527 4 1 py -0.45032
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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20 2200 0.94207161
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20 2020 -0.15437533
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02 2200 -0.13190620
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20 baab -0.08299616
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20 abba -0.08299616
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20 0220 -0.08183949
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20 abab 0.06426897
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20 baba 0.06426897
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20 0202 -0.05836741
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20 2002 -0.05479491
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Energy: -189.70979211
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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20 2aa0 0.91770330
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20 a20a 0.27934095
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02 2aa0 -0.14122857
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aa 2200 0.11017453
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20 a02a -0.10229979
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20 0aa2 -0.07933925
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20 aa20 -0.07241554
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20 20aa -0.07019462
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Energy: -189.53759857
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -189.709792105987
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Nuclear energy 88.88682942
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Kinetic energy 189.53511279
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One electron energy -433.30163043
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Two electron energy 154.70500890
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Virial ratio 2.00092162
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!MCSCF STATE 1.1 Singlet Dipole moment -0.58985689 0.00000000 0.82415914
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Dipole moment /Debye -1.49916847 0.00000000 2.09466638
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Results for state 1.1 Triplet
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=============================
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!MCSCF STATE 1.1 Triplet Energy -189.537598569789
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Nuclear energy 88.88682942
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Kinetic energy 189.83450925
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One electron energy -433.04661893
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Two electron energy 154.62219094
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Virial ratio 1.99843595
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!MCSCF STATE 1.1 Triplet Dipole moment -0.33037211 0.00000000 0.80787243
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Dipole moment /Debye -0.83966714 0.00000000 2.05327241
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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 Singlet|DMX|1.1 Singlet> -0.589856886523 au = -1.499168465649 Debye
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!MCSCF expec <1.1 Triplet|DMX|1.1 Triplet> -0.330372108038 au = -0.839667142348 Debye
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!MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> 0.824159135944 au = 2.094666376732 Debye
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!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> 0.807872429076 au = 2.053272408291 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 -20.60238 4 1 s 0.99827
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2.1 2.00000 -11.32507 1 1 s 1.00054
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3.1 2.00000 -11.24638 2 1 s 0.86904 3 1 s 0.49406
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4.1 2.00000 -11.24225 2 1 s -0.49519 3 1 s 0.86976
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5.1 2.00000 -1.42514 1 2 s 0.42161 4 2 s 0.81505
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6.1 2.00000 -1.05812 2 2 s 0.69653 2 4 s -0.36629 2 5 s -0.25501 3 2 s 0.61297
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3 1 pz -0.25680
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7.1 2.00000 -0.90187 1 2 s -0.59487 2 1 pz 0.43285 2 3 pz -0.34948 3 2 s 0.42551
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3 4 s 0.26922 4 2 s 0.33240 5 1 s -0.32265
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8.1 2.00000 -0.74796 1 1 pz 0.28846 2 2 s 0.34376 3 2 s -0.31419 3 4 s -0.29239
|
|
3 1 pz -0.41793 4 1 px 0.34828 5 1 s -0.33979 6 1 s -0.55893
|
|
6 3 s 0.32422
|
|
9.1 2.00000 -0.70361 1 1 px 0.33151 1 1 pz 0.31077 2 1 pz -0.40382 3 1 pz 0.48361
|
|
4 1 px 0.30504 4 1 pz 0.28085 5 1 s -0.34054 6 1 s 0.47457
|
|
6 3 s -0.25900
|
|
10.1 2.00000 -0.67470 1 1 px 0.44642 1 1 pz -0.32860 4 2 s -0.27668 4 1 px -0.40950
|
|
4 1 pz 0.59717 5 1 s -0.29832
|
|
11.1 2.00000 -0.47730 2 1 pz 0.30113 2 3 pz -0.25186 4 1 px 0.60166 4 1 pz 0.52501
|
|
5 1 s 0.47729
|
|
12.1 1.93093 -0.41802 2 1 px 0.61842 3 1 px 0.62545
|
|
13.1 0.06904 0.27681 2 1 px -0.91328 3 1 px 0.90862
|
|
1.2 1.84789 -0.52081 1 1 py 0.52835 2 1 py 0.32013 4 1 py 0.58558
|
|
2.2 1.54146 -0.35667 2 1 py 0.54429 3 1 py 0.56854 4 1 py -0.44338
|
|
3.2 0.52117 0.02276 1 1 py -0.57411 2 1 py -0.27036 3 1 py 0.54377 4 1 py 0.59848
|
|
4.2 0.08951 0.33802 1 1 py 0.67132 2 1 py -0.81084 3 1 py 0.64311 4 1 py -0.44951
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
20 2200 0.94021636
|
|
02 2200 -0.13165444
|
|
20 0220 -0.11790882
|
|
20 2020 -0.11650279
|
|
20 baab -0.06817009
|
|
20 abba -0.06817009
|
|
20 2002 -0.06189941
|
|
ba 2a0b 0.05531690
|
|
ab 2b0a 0.05531690
|
|
20 02ab 0.05499417
|
|
20 02ba -0.05499417
|
|
ba 2ab0 0.05325301
|
|
ab 2ba0 0.05325301
|
|
20 2ab0 0.05268660
|
|
20 2ba0 -0.05268660
|
|
20 ba20 0.05156125
|
|
20 ab20 -0.05156125
|
|
20 0202 -0.05096974
|
|
|
|
Energy: -189.70979211
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
20 2aa0 0.85534185
|
|
20 a2a0 -0.32879923
|
|
20 a20a 0.25957908
|
|
02 2aa0 -0.13517272
|
|
aa 2200 0.10984769
|
|
20 2a0a 0.09999153
|
|
20 aa20 -0.09105676
|
|
20 a02a -0.08905632
|
|
20 0aa2 -0.07191596
|
|
20 abaa -0.05297191
|
|
20 0a2a -0.05136398
|
|
|
|
Energy: -189.53759857
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 14.31 3.97 10.22 0.02
|
|
REAL TIME * 16.76 SEC
|
|
DISK USED * 2.86 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: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 3543 conf 6790 CSFs
|
|
N-1 el internal: 4641 conf 14812 CSFs
|
|
N-2 el internal: 3128 conf 15302 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 7 ( 7 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.35 sec, npass= 1 Memory used: 2.86 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.70979211
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.33D-03
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 14812
|
|
|
|
Number of internal configurations: 3434
|
|
Number of singly external configurations: 1573188
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 3521253
|
|
Total number of uncontracted configurations: 187012222
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04366400
|
|
Zeroth-order valence energy: -14.54266217
|
|
Zeroth-order total energy: -125.69949676
|
|
First-order energy: -64.01029535
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1387012 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318552 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 1.04295894 -0.01288768 -189.72267979 -0.01288768 -0.54512281 0.43D-01 0.94D-01 2.39
|
|
2 1 1 1.13821321 -0.58810233 -190.29789443 -0.57521464 0.00095301 0.12D-03 0.16D-03 3.61
|
|
3 1 1 1.13798182 -0.58882603 -190.29861813 -0.00072370 -0.00054742 0.18D-05 0.59D-06 4.83
|
|
4 1 1 1.13808917 -0.58886407 -190.29865617 -0.00003804 0.00000897 0.12D-07 0.13D-07 6.04
|
|
5 1 1 1.13809077 -0.58886464 -190.29865674 -0.00000057 -0.00000406 0.24D-09 0.11D-09 7.25
|
|
6 1 1 1.13809163 -0.58886486 -190.29865696 -0.00000022 0.00000008 0.33D-11 0.23D-11 8.46
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.13809163 -0.54743737 -190.25722948
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00475739 0.00224511
|
|
Space S -0.11836765 0.04232326
|
|
Space P -0.42431232 0.09352326
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 8.6% 4.8%
|
|
P 0.5% 53.0% 4.3%
|
|
|
|
Initialization: 24.9%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 8.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00224511 gnorms= 0.04232326 gnormp= 0.09352326 gnorm= 1.13809163
|
|
ecorri= -0.00475739 ecorrs= -0.11836765 ecorrp= -0.42431232 ecorr= -0.58886486
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202200 0.9402164
|
|
2222222022200 -0.1316545
|
|
2222222200220 -0.1179093
|
|
222222220/\/\ 0.1177909
|
|
2222222202020 -0.1165024
|
|
2222222/\2/0\ -0.0925482
|
|
2222222/\2/\0 -0.0866495
|
|
22222222002/\ 0.0777730
|
|
2222222202/\0 0.0745100
|
|
222222220/\20 -0.0729184
|
|
2222222202002 -0.0618996
|
|
2222222200202 -0.0509695
|
|
|
|
|
|
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 0.00224511 -0.00475739 0.57862997
|
|
Singles 0.04232326 -0.11836763 -0.25465030
|
|
Pairs 0.09352326 -0.42431229 -0.91284453
|
|
Total 1.13809163 -0.54743730 -0.58886486
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.70979211
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 189.90010605
|
|
One electron energy -432.96239425
|
|
Two electron energy 153.77690787
|
|
Virial quotient -1.00209874
|
|
Correlation energy -0.58886486
|
|
!RSPT2 STATE 1.1 Energy -190.298656964481
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.56527360 0.00000000 0.81584733
|
|
Dipole moment /Debye -1.43668809 0.00000000 2.07354125
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.241838955895
|
|
|
|
Correlation energy -0.60551805
|
|
!RSPT3 STATE 1.1 Energy -190.315310159299
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 41.54 27.23 3.97 10.22 0.02
|
|
REAL TIME * 44.60 SEC
|
|
DISK USED * 2.86 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 57 conf 93 CSFs
|
|
N elec internal: 3418 conf 9912 CSFs
|
|
N-1 el internal: 4417 conf 24556 CSFs
|
|
N-2 el internal: 2512 conf 26398 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 7 ( 7 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.53759857
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.24D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 24556
|
|
|
|
Number of internal configurations: 4860
|
|
Number of singly external configurations: 2593764
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4543255
|
|
Total number of uncontracted configurations: 322062314
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.24D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04366400
|
|
Zeroth-order valence energy: -14.02837530
|
|
Zeroth-order total energy: -125.18520989
|
|
First-order energy: -64.35238868
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1648458 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 405901 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 1.05239750 -0.01571925 -189.55331782 -0.01571925 -0.55477317 0.52D-01 0.97D-01 0.51
|
|
2 1 1 1.15030458 -0.60213261 -190.13973118 -0.58641336 0.00009973 0.13D-03 0.16D-03 2.43
|
|
3 1 1 1.15043022 -0.60291867 -190.14051724 -0.00078606 -0.00051307 0.24D-05 0.70D-06 4.36
|
|
4 1 1 1.15054462 -0.60295903 -190.14055760 -0.00004036 0.00000261 0.20D-07 0.19D-07 6.28
|
|
5 1 1 1.15054947 -0.60296055 -190.14055912 -0.00000152 -0.00000420 0.63D-09 0.19D-09 8.21
|
|
6 1 1 1.15055051 -0.60296086 -190.14055943 -0.00000031 0.00000002 0.93D-11 0.81D-11 10.13
|
|
7 1 1 1.15055060 -0.60296089 -190.14055946 -0.00000002 -0.00000005 0.43D-12 0.12D-12 12.05
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15055060 -0.55779571 -190.09539428
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00376830 0.00192772
|
|
Space S -0.12583136 0.05238381
|
|
Space P -0.42819605 0.09623907
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 10.0% 9.4%
|
|
P 0.4% 71.8% 3.7%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 12.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00192772 gnorms= 0.05238381 gnormp= 0.09623907 gnorm= 1.15055060
|
|
ecorri= -0.00376830 ecorrs= -0.12583136 ecorrp= -0.42819605 ecorr= -0.60296089
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202//0 0.8553414
|
|
222222220/2/0 -0.3288003
|
|
222222220/20/ 0.2595794
|
|
2222222022//0 -0.1351725
|
|
2222222//2200 0.1098482
|
|
2222222202/0/ 0.0999909
|
|
222222220//20 -0.0910563
|
|
222222220/02/ -0.0890564
|
|
2222222200//2 -0.0719158
|
|
222222220/\// -0.0557023
|
|
2222222/\20// 0.0533667
|
|
2222222/\//20 -0.0515511
|
|
2222222200/2/ -0.0513637
|
|
|
|
|
|
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 0.00192772 -0.00376830 0.59481404
|
|
Singles 0.05238381 -0.12583135 -0.27204005
|
|
Pairs 0.09623907 -0.42819605 -0.92573488
|
|
Total 1.15055060 -0.55779570 -0.60296089
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.53759857
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 190.22252120
|
|
One electron energy -432.71701004
|
|
Two electron energy 153.68962117
|
|
Virial quotient -0.99956913
|
|
Correlation energy -0.60296089
|
|
!RSPT2 STATE 1.1 Energy -190.140559457175
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.33544338 0.00000000 0.81141204
|
|
Dipole moment /Debye -0.85255618 0.00000000 2.06226862
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.068599827495
|
|
|
|
Correlation energy -0.61094382
|
|
!RSPT3 STATE 1.1 Energy -190.148542392360
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 80.68 39.14 27.23 3.97 10.22 0.02
|
|
REAL TIME * 84.37 SEC
|
|
DISK USED * 2.86 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: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 3543 conf 6790 CSFs
|
|
N-1 el internal: 4641 conf 14812 CSFs
|
|
N-2 el internal: 3128 conf 15302 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 7 ( 7 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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 -189.70979211
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.33D-03
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 14812
|
|
|
|
Number of internal configurations: 3434
|
|
Number of singly external configurations: 1573188
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 3521253
|
|
Total number of uncontracted configurations: 187012222
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04366400
|
|
Zeroth-order valence energy: -9.65419210
|
|
Zeroth-order total energy: -120.81102668
|
|
First-order energy: -68.89876542
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1387012 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318552 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 1.04081416 -0.01224425 -189.72203635 -0.01224425 -0.54175755 0.41D-01 0.93D-01 0.40
|
|
2 1 1 1.13529187 -0.58388563 -190.29367774 -0.57164138 0.00089582 0.10D-03 0.15D-03 1.62
|
|
3 1 1 1.13506274 -0.58457100 -190.29436311 -0.00068537 -0.00052040 0.16D-05 0.54D-06 2.84
|
|
4 1 1 1.13516429 -0.58460683 -190.29439894 -0.00003583 0.00000787 0.97D-08 0.11D-07 4.07
|
|
5 1 1 1.13516577 -0.58460736 -190.29439947 -0.00000053 -0.00000373 0.19D-09 0.92D-10 5.28
|
|
6 1 1 1.13516656 -0.58460756 -190.29439967 -0.00000020 0.00000006 0.24D-11 0.18D-11 6.50
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.13516656 -0.54405760 -190.25384970
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00462667 0.00210114
|
|
Space S -0.11618023 0.04027281
|
|
Space P -0.42325070 0.09279261
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 11.1% 6.3%
|
|
P 0.6% 69.2% 5.8%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 6.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00210114 gnorms= 0.04027281 gnormp= 0.09279261 gnorm= 1.13516656
|
|
ecorri= -0.00462667 ecorrs= -0.11618023 ecorrp= -0.42325070 ecorr= -0.58460756
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202200 0.9402164
|
|
2222222022200 -0.1316545
|
|
2222222200220 -0.1179093
|
|
222222220/\/\ 0.1177909
|
|
2222222202020 -0.1165024
|
|
2222222/\2/0\ -0.0925482
|
|
2222222/\2/\0 -0.0866495
|
|
22222222002/\ 0.0777730
|
|
2222222202/\0 0.0745100
|
|
222222220/\20 -0.0729184
|
|
2222222202002 -0.0618996
|
|
2222222200202 -0.0509695
|
|
|
|
|
|
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 0.00210114 -0.00462666 0.57466450
|
|
Singles 0.04027281 -0.11618021 -0.24967884
|
|
Pairs 0.09279261 -0.42325067 -0.90959322
|
|
Total 1.13516656 -0.54405754 -0.58460756
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.70979211
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 189.90206841
|
|
One electron energy -432.96821886
|
|
Two electron energy 153.78698977
|
|
Virial quotient -1.00206597
|
|
Correlation energy -0.58460756
|
|
!RSPT2 STATE 1.1 Energy -190.294399669928
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.57097318 0.00000000 0.81799940
|
|
Dipole moment /Debye -1.45117402 0.00000000 2.07901093
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.243038165416
|
|
|
|
Correlation energy -0.60532309
|
|
!RSPT3 STATE 1.1 Energy -190.315115191175
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 105.86 25.18 39.14 27.23 3.97 10.22 0.02
|
|
REAL TIME * 109.99 SEC
|
|
DISK USED * 2.86 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 57 conf 93 CSFs
|
|
N elec internal: 3418 conf 9912 CSFs
|
|
N-1 el internal: 4417 conf 24556 CSFs
|
|
N-2 el internal: 2512 conf 26398 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 7 ( 7 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.53759857
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.24D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 24556
|
|
|
|
Number of internal configurations: 4860
|
|
Number of singly external configurations: 2593764
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4543255
|
|
Total number of uncontracted configurations: 322062314
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.24D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04366400
|
|
Zeroth-order valence energy: -9.38902987
|
|
Zeroth-order total energy: -120.54586446
|
|
First-order energy: -68.99173411
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1648458 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 405901 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 1.04375176 -0.01312553 -189.55072410 -0.01312553 -0.54362549 0.44D-01 0.94D-01 0.51
|
|
2 1 1 1.13924739 -0.58760049 -190.12519906 -0.57447496 0.00008321 0.96D-04 0.13D-03 2.44
|
|
3 1 1 1.13926475 -0.58825175 -190.12585032 -0.00065126 -0.00043757 0.15D-05 0.50D-06 4.38
|
|
4 1 1 1.13936333 -0.58828594 -190.12588451 -0.00003419 0.00000110 0.96D-08 0.11D-07 6.31
|
|
5 1 1 1.13936620 -0.58828687 -190.12588544 -0.00000093 -0.00000313 0.22D-09 0.95D-10 8.25
|
|
6 1 1 1.13936701 -0.58828709 -190.12588566 -0.00000022 -0.00000001 0.29D-11 0.24D-11 10.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.13936701 -0.54647698 -190.08407555
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00353054 0.00164632
|
|
Space S -0.11823822 0.04378043
|
|
Space P -0.42470822 0.09394026
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 9.6% 9.3%
|
|
P 0.4% 71.4% 3.5%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 10.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00164632 gnorms= 0.04378043 gnormp= 0.09394026 gnorm= 1.13936701
|
|
ecorri= -0.00353054 ecorrs= -0.11823822 ecorrp= -0.42470822 ecorr= -0.58828709
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202//0 0.8553414
|
|
222222220/2/0 -0.3288003
|
|
222222220/20/ 0.2595794
|
|
2222222022//0 -0.1351725
|
|
2222222//2200 0.1098482
|
|
2222222202/0/ 0.0999909
|
|
222222220//20 -0.0910563
|
|
222222220/02/ -0.0890564
|
|
2222222200//2 -0.0719158
|
|
222222220/\// -0.0557023
|
|
2222222/\20// 0.0533667
|
|
2222222/\//20 -0.0515511
|
|
2222222200/2/ -0.0513637
|
|
|
|
|
|
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 0.00164632 -0.00353053 0.58068573
|
|
Singles 0.04378043 -0.11823820 -0.25456887
|
|
Pairs 0.09394026 -0.42470819 -0.91440394
|
|
Total 1.13936701 -0.54647692 -0.58828709
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.53759857
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 190.22208618
|
|
One electron energy -432.73935706
|
|
Two electron energy 153.72664199
|
|
Virial quotient -0.99949427
|
|
Correlation energy -0.58828709
|
|
!RSPT2 STATE 1.1 Energy -190.125885656794
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.33642887 0.00000000 0.81130879
|
|
Dipole moment /Debye -0.85506089 0.00000000 2.06200620
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.072009710702
|
|
|
|
Correlation energy -0.60889043
|
|
!RSPT3 STATE 1.1 Energy -190.146488997804
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 143.01 37.15 25.18 39.14 27.23 3.97 10.22 0.02
|
|
REAL TIME * 147.68 SEC
|
|
DISK USED * 2.86 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -190.146488997804
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-190.14648900 -190.31511519 -190.14854239 -190.31531016 -189.53759857
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|