1265 lines
55 KiB
Plaintext
1265 lines
55 KiB
Plaintext
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Working directory : /state/partition1/1197364/molpro.BVpLzeEHb5/
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Global scratch directory : /state/partition1/1197364/molpro.BVpLzeEHb5/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197364/molpro.BVpLzeEHb5/
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id : irsamc
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Nodes nprocs
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compute-12-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag, triplet 1Bu calculation
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memory,2000,m
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file,2,buta_sa2cas10_avtz_3bu.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 1.14656244 0.00000000 0.75468820
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C -1.14656244 0.00000000 -0.75468820
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C 3.48132647 0.00000000 -0.22482805
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C -3.48132647 0.00000000 0.22482805
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H 0.90770978 0.00000000 2.78883925
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H -0.90770978 0.00000000 -2.78883925
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H 3.77525814 0.00000000 -2.24895470
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H -3.77525814 0.00000000 2.24895470
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H 5.13664967 0.00000000 0.96861890
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H -5.13664967 0.00000000 -0.96861890}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,2,8,2
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closed,5,0,5,0
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wf,30,1,0
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wf,30,3,2
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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,30,1,0}
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{RS3,shift=0.3
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wf,30,3,2}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,3,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag, triplet 1Bu calculatio
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64 bit serial version DATE: 02-Feb-22 TIME: 14:29:29
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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 buta_sa2cas10_avtz_3bu.wfu assigned. Implementation=df Size= 25.96 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 = 30.00000000
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_PROGRAM = NEVPT2
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.32010358
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_LUMO = 2.20000000
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_ELUMO = 0.11905432
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_ENERGC = -155.49189712
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_ENERGY = -155.49796939
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 103.88781019
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2143.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 20-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/BUTADIENE/molpro.xml
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_PGROUP = C2h
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_TIME = 14:36:51
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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) = -0.00000000 -0.00000000
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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) = 0.00000000 0.00000000
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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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.18 SEC
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DISK USED * 37.45 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 1.146562440 0.000000000 0.754688200
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2 C 6.00 -1.146562440 0.000000000 -0.754688200
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3 C 6.00 3.481326470 0.000000000 -0.224828050
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4 C 6.00 -3.481326470 0.000000000 0.224828050
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5 H 1.00 0.907709780 0.000000000 2.788839250
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6 H 1.00 -0.907709780 0.000000000 -2.788839250
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7 H 1.00 3.775258140 0.000000000 -2.248954700
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8 H 1.00 -3.775258140 0.000000000 2.248954700
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9 H 1.00 5.136649670 0.000000000 0.968618900
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10 H 1.00 -5.136649670 0.000000000 -0.968618900
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Bond lengths in Bohr (Angstrom)
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1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238
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( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730)
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3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736
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( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974)
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Bond angles
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1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604
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2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604
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3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854
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NUCLEAR CHARGE: 30
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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 ( 108Ag + 53Au + 108Bu + 53Bg )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg )
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NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg )
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NUCLEAR REPULSION ENERGY 103.88781019
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Eigenvalues of metric
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1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03
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2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01
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3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03
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4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-01
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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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2148.794 MB (compressed) written to integral file ( 64.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288
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Memory used in sort: 32.55 MW
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SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.28 SEC, REAL TIME: 8.47 SEC
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SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.01 SEC, REAL TIME: 5.23 SEC
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FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 1798.76 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 28.41 28.28 0.02
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REAL TIME * 33.70 SEC
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DISK USED * 5.94 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: 10 ( 5 0 5 0 )
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Number of active orbitals: 10 ( 3 2 3 2 )
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Number of external orbitals: 302 ( 100 51 100 51 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 4936 (15912 determinants, 63504 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 7460 (11076 determinants, 44100 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1)
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Wavefunction dump at record 2142.2
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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: 1834 ( 30 closed/active, 1000 closed/virtual, 0 active/active, 804 active/virtual )
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Total number of variables: 28822
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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 15 40 0 -155.03899615 -155.03899615 -0.00000000 0.00004623 0.00000000 0.00000003 0.21E-07 4.04
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.94E-08)
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Final energy: -155.03899615
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 1 1 s 0.95737 3 1 s 0.29171
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2.1 2.00000 0.00000 1 1 s -0.29118 3 1 s 0.95695
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3.1 2.00000 0.00000 3 2 s 0.64431 3 1 px 0.31755 7 1 s 0.48286 9 1 s 0.50323
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9 3 s -0.27970
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4.1 2.00000 0.00000 1 2 s 0.46039 1 1 pz 0.48678 5 1 s 0.76919
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5.1 2.00000 0.00000 3 1 px 0.26217 3 1 pz 0.58902 7 1 s -0.59178 7 3 s 0.28463
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9 1 s 0.62679 9 3 s -0.29317
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6.1 1.00000 0.00000 1 2 s -0.72746 1 4 s 0.35861 1 1 pz 0.51054 3 2 s -0.27740
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3 1 px 0.37730
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7.1 1.00000 0.00000 1 1 px 0.86902 3 2 s 0.36681 3 1 px -0.45948
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8.1 1.00000 0.00000 1 2 s 0.97489 1 4 s 0.86161 1 5 s 0.59759 1 1 px 1.25025
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1 1 pz -0.49627 1 3 pz -0.26402 3 2 s -0.94338 3 5 s -0.51003
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3 1 px 1.00678 3 1 pz -0.43309 3 2 px 0.38052 3 3 px 0.40667
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5 2 s 0.29576 7 3 s -0.36727 9 2 s -0.41625 9 3 s -0.32898
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1.2 1.00000 0.00000 1 1 py 0.66179 3 1 py 0.48918
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2.2 1.00000 0.00000 1 1 py -0.59138 3 1 py 0.80611
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1.3 2.00000 0.00000 1 1 s 0.92280 3 1 s 0.38617
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2.3 2.00000 0.00000 1 1 s -0.38589 3 1 s 0.92311
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3.3 2.00000 0.00000 3 2 s 0.68023 3 1 px 0.31844 7 1 s 0.49264 9 1 s 0.52439
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4.3 2.00000 0.00000 1 2 s 0.46037 1 1 pz 0.48868 5 1 s 0.69844 5 3 s -0.29984
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7 1 s -0.25133
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5.3 2.00000 0.00000 3 1 pz 0.58206 5 1 s -0.32418 7 1 s -0.58720 7 3 s 0.25312
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9 1 s 0.60053 9 3 s -0.29661
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6.3 1.00000 0.00000 1 2 s 0.53212 1 1 px 0.48873 1 1 pz -0.28522 1 3 px -0.34832
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3 2 s 0.38911 3 1 px -0.54967
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7.3 1.00000 0.00000 1 2 s 1.41658 1 4 s 0.74007 1 5 s -0.64201 1 1 px -0.67867
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1 1 pz -0.95432 1 2 pz -0.26227 1 3 pz -0.72458 1 2 d1+ 0.25297
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3 2 s -0.46789 3 4 s 0.42795 3 5 s 0.87580 3 1 px 0.54494
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3 3 px 0.48798 5 2 s 0.53281 5 3 s 1.06049 9 2 s -0.31191
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9 3 s -0.78970
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8.3 1.00000 0.00000 1 2 s 0.33659 1 4 s -0.75973 1 5 s -0.35773 1 1 px 1.66749
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1 2 px 0.58737 1 3 px 0.42837 1 3 pz 0.40423 1 2 d1+ -0.49755
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1 3 d1+ -0.39729 3 2 s -0.80694 3 4 s -0.35130 3 5 s -0.26471
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3 1 px 0.89830 3 1 pz -0.38849 3 2 px 0.36593 3 3 pz -0.39975
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3 2 d0 0.30789 3 3 d0 0.26196 5 3 s -0.69298 7 2 s -0.39853
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7 3 s -1.13554 9 3 s 0.63613
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1.4 1.00000 0.00000 1 1 py 0.52412 3 1 py 0.70433
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2.4 1.00000 0.00000 1 1 py 1.12840 3 1 py -0.71917
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CI Coefficients of symmetry 1
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=============================
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220 20 200 20 0.94471620
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220 22 200 00 -0.17527142
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220 ba 200 ab -0.09085250
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220 ab 200 ba -0.09085250
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220 02 200 20 -0.07057472
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220 bb 200 aa 0.06710140
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220 aa 200 bb 0.06710140
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220 00 200 22 -0.06552972
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220 20 200 02 -0.05753483
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Energy: -155.10428770
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CI Coefficients of symmetry 3
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=============================
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220 2a 200 a0 0.92452484
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220 a0 200 2a 0.24530602
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220 a2 200 a0 0.13181519
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220 a2 200 0a -0.10628459
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220 2a 200 0a -0.10564816
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220 0a 200 a2 -0.08401695
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Energy: -154.97370459
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -155.104287701507
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Nuclear energy 103.88781019
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Kinetic energy 155.11777152
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One electron energy -413.42859813
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Two electron energy 154.43650023
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Virial ratio 1.99991307
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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Results for state 1.3
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=====================
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!MCSCF STATE 1.3 Energy -154.973704589891
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.38460859
|
|
One electron energy -413.31683492
|
|
Two electron energy 154.45532014
|
|
Virial ratio 1.99735557
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.21091 1 1 s 0.61191 3 1 s 0.79196
|
|
2.1 2.00000 -11.20930 1 1 s -0.79177 3 1 s 0.61126
|
|
3.1 2.00000 -0.83493 3 2 s 0.64482 3 1 px 0.31846 7 1 s 0.48127 9 1 s 0.50546
|
|
9 3 s -0.28070
|
|
4.1 2.00000 -0.70216 1 2 s 0.46048 1 1 pz 0.48689 5 1 s 0.76923
|
|
5.1 2.00000 -0.57167 3 1 px 0.26112 3 1 pz 0.58909 7 1 s -0.59300 7 3 s 0.28500
|
|
9 1 s 0.62518 9 3 s -0.29222
|
|
6.1 1.98504 -0.84848 1 2 s -0.72462 1 4 s 0.36083 1 1 pz 0.50625 3 2 s -0.28597
|
|
3 1 px 0.38817
|
|
7.1 1.97881 -0.59964 1 1 px 0.86756 3 2 s 0.36125 3 1 px -0.45144
|
|
8.1 0.01467 1.02301 1 2 s 0.97401 1 4 s 0.86171 1 5 s 0.59760 1 1 px 1.25184
|
|
1 1 pz -0.49551 1 3 pz -0.26405 3 2 s -0.94296 3 5 s -0.51003
|
|
3 1 px 1.00628 3 1 pz -0.43291 3 2 px 0.38053 3 3 px 0.40665
|
|
5 2 s 0.29573 7 3 s -0.36712 9 2 s -0.41624 9 3 s -0.32906
|
|
1.2 1.91090 -0.41837 1 1 py 0.68150 3 1 py 0.46151
|
|
2.2 0.53612 0.06520 1 1 py -0.56855 3 1 py 0.82226
|
|
1.3 2.00000 -11.21068 1 1 s 0.43364 3 1 s 0.90177
|
|
2.3 2.00000 -11.20866 1 1 s -0.90135 3 1 s 0.43367
|
|
3.3 2.00000 -0.82968 3 2 s 0.68063 3 1 px 0.31924 7 1 s 0.49097 9 1 s 0.52653
|
|
4.3 2.00000 -0.73657 1 2 s 0.45964 1 1 pz 0.48823 5 1 s 0.69734 5 3 s -0.29936
|
|
7 1 s -0.25259
|
|
5.3 2.00000 -0.55090 3 1 pz 0.58151 5 1 s -0.32760 7 1 s -0.58805 7 3 s 0.25292
|
|
9 1 s 0.59812 9 3 s -0.29555
|
|
6.3 1.98514 -0.79466 1 2 s 0.52876 1 1 px 0.49075 1 1 pz -0.28290 1 3 px -0.34808
|
|
3 2 s 0.39006 3 1 px -0.55079
|
|
7.3 0.02193 0.76683 1 2 s 1.42536 1 4 s 0.72172 1 5 s -0.64991 1 1 px -0.63821
|
|
1 1 pz -0.95451 1 2 pz -0.26164 1 3 pz -0.71467 3 2 s -0.48574
|
|
3 4 s 0.41957 3 5 s 0.86883 3 1 px 0.56451 3 3 px 0.49114
|
|
5 2 s 0.53171 5 3 s 1.04365 7 3 s -0.26299 9 2 s -0.31182
|
|
9 3 s -0.77399
|
|
8.3 0.01445 0.99254 1 2 s 0.30314 1 4 s -0.77683 1 5 s -0.34262 1 1 px 1.68281
|
|
1 2 px 0.59193 1 3 px 0.42976 1 3 pz 0.42107 1 2 d1+ -0.50334
|
|
1 3 d1+ -0.40021 3 2 s -0.79586 3 4 s -0.36123 3 5 s -0.28511
|
|
3 1 px 0.88543 3 1 pz -0.38417 3 2 px 0.36524 3 3 pz -0.40102
|
|
3 2 d0 0.30888 3 3 d0 0.25902 5 3 s -0.71761 7 2 s -0.39689
|
|
7 3 s -1.12970 9 3 s 0.65440
|
|
1.4 1.46747 -0.25232 1 1 py 0.48872 3 1 py 0.72639
|
|
2.4 0.08548 0.33424 1 1 py 1.14418 3 1 py -0.69688
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 20 200 20 0.94253610
|
|
220 22 200 00 -0.17527705
|
|
220 ba 200 ab -0.09227541
|
|
220 ab 200 ba -0.09227541
|
|
220 02 200 20 -0.06931484
|
|
220 bb 200 aa 0.06710146
|
|
220 aa 200 bb 0.06710146
|
|
220 00 200 22 -0.06553192
|
|
220 20 200 02 -0.05599044
|
|
|
|
Energy: -155.10428770
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
220 2a 200 a0 0.93144075
|
|
220 a0 200 2a 0.24261058
|
|
220 a2 200 a0 0.10357610
|
|
220 a2 200 0a -0.09946145
|
|
220 0a 200 a2 -0.08671928
|
|
220 2a 200 0a -0.08013949
|
|
|
|
Energy: -154.97370459
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 35.44 7.02 28.28 0.02
|
|
REAL TIME * 41.42 SEC
|
|
DISK USED * 5.94 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: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2286 conf 4936 CSFs
|
|
N elec internal: 201118 conf 788634 CSFs
|
|
N-1 el internal: 232630 conf 1593756 CSFs
|
|
N-2 el internal: 103503 conf 1077810 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
|
Number of active orbitals: 10 ( 3 2 3 2 )
|
|
Number of external orbitals: 302 ( 100 51 100 51 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.80 sec, npass= 1 Memory used: 4.01 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -155.10428770
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 1593756
|
|
|
|
Number of internal configurations: 197716
|
|
Number of singly external configurations: 120835532
|
|
Number of doubly external configurations: 2997776
|
|
Total number of contracted configurations: 124031024
|
|
Total number of uncontracted configurations:13120673052
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.34D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99197452
|
|
Zeroth-order valence energy: -14.23726622
|
|
Zeroth-order total energy: -87.34143055
|
|
First-order energy: -67.76285715
|
|
|
|
Diagonal Coupling coefficients finished. Storage:72180441 words, CPU-Time: 6.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 6242875 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 1.03706177 -0.01111853 -155.11540623 -0.01111853 -0.48696613 0.37D-01 0.95D-01 49.62
|
|
2 1 1 1.13589094 -0.53567395 -155.63996165 -0.52455541 -0.00277808 0.44D-03 0.32D-03 143.57
|
|
3 1 1 1.13798828 -0.53894324 -155.64323095 -0.00326930 -0.00167129 0.15D-04 0.61D-05 237.26
|
|
4 1 1 1.13847847 -0.53916202 -155.64344972 -0.00021877 -0.00006291 0.50D-06 0.26D-06 330.76
|
|
5 1 1 1.13856000 -0.53918919 -155.64347689 -0.00002717 -0.00004404 0.24D-07 0.11D-07 424.10
|
|
6 1 1 1.13857535 -0.53919387 -155.64348157 -0.00000468 -0.00000279 0.12D-08 0.53D-09 517.41
|
|
7 1 1 1.13857863 -0.53919490 -155.64348260 -0.00000103 -0.00000158 0.70D-10 0.30D-10 610.52
|
|
8 1 1 1.13857926 -0.53919505 -155.64348275 -0.00000015 -0.00000014 0.45D-11 0.18D-11 703.62
|
|
9 1 1 1.13857942 -0.53919509 -155.64348279 -0.00000004 -0.00000007 0.30D-12 0.12D-12 796.57
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13857942 -0.49762126 -155.60190896
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00537280 0.00244940
|
|
Space S -0.11394241 0.03954986
|
|
Space P -0.37830606 0.09658017
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 14.9% 17.0%
|
|
P 0.1% 61.0% 0.1%
|
|
|
|
Initialization: 1.5%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 796.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00244940 gnorms= 0.03954986 gnormp= 0.09658017 gnorm= 1.13857942
|
|
ecorri= -0.00537280 ecorrs= -0.11394241 ecorrp= -0.37830606 ecorr= -0.53919509
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9425361
|
|
2222202222220000 -0.1752772
|
|
222220/\222200/\ 0.1174494
|
|
222220//222200\\ 0.1162231
|
|
2222200222220020 -0.0693145
|
|
2222200022220022 -0.0655321
|
|
2222202022220002 -0.0559902
|
|
|
|
|
|
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 0.00244940 -0.00537279 0.52755172
|
|
Singles 0.03954986 -0.11394239 -0.24692346
|
|
Pairs 0.09658017 -0.37830604 -0.81982335
|
|
Total 1.13857942 -0.49762123 -0.53919509
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.10428770
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.42993817
|
|
One electron energy -413.14554834
|
|
Two electron energy 153.61425536
|
|
Virial quotient -1.00137390
|
|
Correlation energy -0.53919509
|
|
!RSPT2 STATE 1.1 Energy -155.643482788730
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -155.602522272094
|
|
|
|
Correlation energy -0.56727964
|
|
!RSPT3 STATE 1.1 Energy -155.671567339798
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 4136.15 4100.71 7.02 28.28 0.02
|
|
REAL TIME * 4183.44 SEC
|
|
DISK USED * 6.56 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: 3 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2235 conf 7460 CSFs
|
|
N elec internal: 199606 conf 1394910 CSFs
|
|
N-1 el internal: 231328 conf 3048678 CSFs
|
|
N-2 el internal: 102060 conf 2152557 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
|
Number of active orbitals: 10 ( 3 2 3 2 )
|
|
Number of external orbitals: 302 ( 100 51 100 51 )
|
|
|
|
Molecular orbitals read from record 2142.2 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 -154.97370459
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 3048678
|
|
|
|
Number of internal configurations: 348590
|
|
Number of singly external configurations: 231072624
|
|
Number of doubly external configurations: 2997776
|
|
Total number of contracted configurations: 234418990
|
|
Total number of uncontracted configurations:26206835263
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.34D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99197452
|
|
Zeroth-order valence energy: -13.78087326
|
|
Zeroth-order total energy: -86.88503759
|
|
First-order energy: -68.08866700
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 13.46 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:22246720 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 1.04501152 -0.01350346 -154.98720805 -0.01350346 -0.49746912 0.45D-01 0.97D-01 89.35
|
|
2 1 1 1.14520455 -0.54861440 -155.52231899 -0.53511095 -0.00251579 0.57D-03 0.35D-03 268.72
|
|
3 1 1 1.14767223 -0.55227915 -155.52598374 -0.00366475 -0.00187896 0.20D-04 0.70D-05 443.75
|
|
4 1 1 1.14820692 -0.55252170 -155.52622629 -0.00024255 -0.00005365 0.71D-06 0.33D-06 613.82
|
|
5 1 1 1.14830552 -0.55255450 -155.52625909 -0.00003280 -0.00005233 0.37D-07 0.13D-07 783.54
|
|
6 1 1 1.14832248 -0.55255968 -155.52626427 -0.00000518 -0.00000250 0.20D-08 0.74D-09 951.97
|
|
7 1 1 1.14832658 -0.55256097 -155.52626556 -0.00000128 -0.00000198 0.13D-09 0.41D-10 1104.40
|
|
8 1 1 1.14832730 -0.55256114 -155.52626572 -0.00000017 -0.00000013 0.96D-11 0.26D-11 1257.20
|
|
9 1 1 1.14832750 -0.55256119 -155.52626578 -0.00000005 -0.00000009 0.79D-12 0.17D-12 1421.76
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.14832750 -0.50806293 -155.48176752
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00537456 0.00267687
|
|
Space S -0.12283406 0.04733624
|
|
Space P -0.37985432 0.09831439
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.0%
|
|
S 14.0% 37.8%
|
|
P 0.1% 41.0% 0.1%
|
|
|
|
Initialization: 1.2%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 1421.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00267687 gnorms= 0.04733624 gnormp= 0.09831439 gnorm= 1.14832750
|
|
ecorri= -0.00537456 ecorrs= -0.12283406 ecorrp= -0.37985432 ecorr= -0.55256119
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/222200/0 0.9314407
|
|
222220/02222002/ 0.2426101
|
|
222220/2222200/0 0.1035767
|
|
222220/22222000/ -0.0994611
|
|
2222200/222200/2 -0.0867196
|
|
2222202/2222000/ -0.0801401
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00267687 -0.00537455 0.54087059
|
|
Singles 0.04733624 -0.12283404 -0.26718473
|
|
Pairs 0.09831439 -0.37985431 -0.82624705
|
|
Total 1.14832750 -0.50806290 -0.55256119
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.97370459
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.67544980
|
|
One electron energy -412.99853316
|
|
Two electron energy 153.58445720
|
|
Virial quotient -0.99904170
|
|
Correlation energy -0.55256119
|
|
!RSPT2 STATE 1.3 Energy -155.526265775517
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -155.474284219781
|
|
|
|
Correlation energy -0.57482937
|
|
!RSPT3 STATE 1.3 Energy -155.548533960094
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 12212.66 8076.51 4100.71 7.02 28.28 0.02
|
|
REAL TIME * 12342.70 SEC
|
|
DISK USED * 10.69 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: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2286 conf 4936 CSFs
|
|
N elec internal: 201118 conf 788634 CSFs
|
|
N-1 el internal: 232630 conf 1593756 CSFs
|
|
N-2 el internal: 103503 conf 1077810 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
|
Number of active orbitals: 10 ( 3 2 3 2 )
|
|
Number of external orbitals: 302 ( 100 51 100 51 )
|
|
|
|
Molecular orbitals read from record 2142.2 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 -155.10428770
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 1593756
|
|
|
|
Number of internal configurations: 197716
|
|
Number of singly external configurations: 120835532
|
|
Number of doubly external configurations: 2997776
|
|
Total number of contracted configurations: 124031024
|
|
Total number of uncontracted configurations:13120673052
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.34D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99197452
|
|
Zeroth-order valence energy: -8.84622069
|
|
Zeroth-order total energy: -81.95038502
|
|
First-order energy: -73.15390268
|
|
|
|
Diagonal Coupling coefficients finished. Storage:72180441 words, CPU-Time: 6.69 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 6242875 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 1.03544015 -0.01063204 -155.11491975 -0.01063204 -0.48421419 0.35D-01 0.95D-01 48.58
|
|
2 1 1 1.13333287 -0.53203112 -155.63631883 -0.52139908 -0.00274227 0.41D-03 0.30D-03 156.64
|
|
3 1 1 1.13534132 -0.53518755 -155.63947525 -0.00315643 -0.00161354 0.14D-04 0.58D-05 269.14
|
|
4 1 1 1.13581297 -0.53539711 -155.63968481 -0.00020956 -0.00006124 0.45D-06 0.24D-06 380.14
|
|
5 1 1 1.13588948 -0.53542259 -155.63971029 -0.00002548 -0.00004166 0.21D-07 0.96D-08 486.91
|
|
6 1 1 1.13590393 -0.53542699 -155.63971469 -0.00000440 -0.00000266 0.10D-08 0.47D-09 597.16
|
|
7 1 1 1.13590694 -0.53542793 -155.63971564 -0.00000094 -0.00000147 0.58D-10 0.26D-10 707.42
|
|
8 1 1 1.13590752 -0.53542807 -155.63971577 -0.00000014 -0.00000013 0.37D-11 0.15D-11 818.49
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.13590752 -0.49465582 -155.59894352
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00524177 0.00231135
|
|
Space S -0.11223101 0.03783541
|
|
Space P -0.37718304 0.09576076
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.8%
|
|
S 13.2% 15.1%
|
|
P 0.1% 65.0% 0.1%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 818.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00231135 gnorms= 0.03783541 gnormp= 0.09576076 gnorm= 1.13590752
|
|
ecorri= -0.00524177 ecorrs= -0.11223101 ecorrp= -0.37718304 ecorr= -0.53542807
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9425361
|
|
2222202222220000 -0.1752772
|
|
222220/\222200/\ 0.1174494
|
|
222220//222200\\ 0.1162231
|
|
2222200222220020 -0.0693145
|
|
2222200022220022 -0.0655321
|
|
2222202022220002 -0.0559902
|
|
|
|
|
|
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 0.00231135 -0.00524175 0.52408029
|
|
Singles 0.03783541 -0.11223093 -0.24296333
|
|
Pairs 0.09576076 -0.37718300 -0.81654504
|
|
Total 1.13590752 -0.49465568 -0.53542807
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.10428770
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.42534484
|
|
One electron energy -413.14532433
|
|
Two electron energy 153.61779836
|
|
Virial quotient -1.00137925
|
|
Correlation energy -0.53542807
|
|
!RSPT2 STATE 1.1 Energy -155.639715774274
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -155.603658107393
|
|
|
|
Correlation energy -0.56723864
|
|
!RSPT3 STATE 1.1 Energy -155.671526341162
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 16243.67 4031.01 8076.51 4100.71 7.02 28.28 0.02
|
|
REAL TIME * 16411.61 SEC
|
|
DISK USED * 10.69 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: 3 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2235 conf 7460 CSFs
|
|
N elec internal: 199606 conf 1394910 CSFs
|
|
N-1 el internal: 231328 conf 3048678 CSFs
|
|
N-2 el internal: 102060 conf 2152557 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
|
Number of active orbitals: 10 ( 3 2 3 2 )
|
|
Number of external orbitals: 302 ( 100 51 100 51 )
|
|
|
|
Molecular orbitals read from record 2142.2 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 -154.97370459
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 3048678
|
|
|
|
Number of internal configurations: 348590
|
|
Number of singly external configurations: 231072624
|
|
Number of doubly external configurations: 2997776
|
|
Total number of contracted configurations: 234418990
|
|
Total number of uncontracted configurations:26206835263
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.34D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99197452
|
|
Zeroth-order valence energy: -8.60893945
|
|
Zeroth-order total energy: -81.71310378
|
|
First-order energy: -73.26060081
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 11.43 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:22246720 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 1.03850059 -0.01155018 -154.98525477 -0.01155018 -0.48907131 0.39D-01 0.95D-01 82.59
|
|
2 1 1 1.13623185 -0.53733794 -155.51104253 -0.52578777 -0.00254982 0.46D-03 0.32D-03 250.48
|
|
3 1 1 1.13839975 -0.54067705 -155.51438164 -0.00333910 -0.00171275 0.15D-04 0.61D-05 416.21
|
|
4 1 1 1.13889272 -0.54089746 -155.51460205 -0.00022041 -0.00005661 0.50D-06 0.27D-06 581.15
|
|
5 1 1 1.13897615 -0.54092520 -155.51462979 -0.00002774 -0.00004535 0.24D-07 0.10D-07 747.69
|
|
6 1 1 1.13899122 -0.54092980 -155.51463439 -0.00000460 -0.00000258 0.12D-08 0.53D-09 912.58
|
|
7 1 1 1.13899450 -0.54093083 -155.51463542 -0.00000103 -0.00000162 0.66D-10 0.29D-10 1075.67
|
|
8 1 1 1.13899511 -0.54093097 -155.51463556 -0.00000014 -0.00000013 0.41D-11 0.17D-11 1238.40
|
|
9 1 1 1.13899527 -0.54093101 -155.51463560 -0.00000004 -0.00000007 0.27D-12 0.11D-12 1398.90
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13899527 -0.49923243 -155.47293702
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00502907 0.00228604
|
|
Space S -0.11757965 0.04078498
|
|
Space P -0.37662371 0.09592425
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.8%
|
|
S 14.1% 38.2%
|
|
P 0.1% 41.0% 0.1%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 1398.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00228604 gnorms= 0.04078498 gnormp= 0.09592425 gnorm= 1.13899527
|
|
ecorri= -0.00502907 ecorrs= -0.11757965 ecorrp= -0.37662371 ecorr= -0.54093101
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/222200/0 0.9314407
|
|
222220/02222002/ 0.2426101
|
|
222220/2222200/0 0.1035767
|
|
222220/22222000/ -0.0994611
|
|
2222200/222200/2 -0.0867196
|
|
2222202/2222000/ -0.0801401
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00228604 -0.00502907 0.53003272
|
|
Singles 0.04078498 -0.11757963 -0.25480105
|
|
Pairs 0.09592425 -0.37662370 -0.81616268
|
|
Total 1.13899527 -0.49923239 -0.54093101
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.97370459
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.67723919
|
|
One electron energy -413.02415454
|
|
Two electron energy 153.62170875
|
|
Virial quotient -0.99895551
|
|
Correlation energy -0.54093101
|
|
!RSPT2 STATE 1.3 Energy -155.514635597238
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -155.476738484778
|
|
|
|
Correlation energy -0.57295323
|
|
!RSPT3 STATE 1.3 Energy -155.546657824804
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 23711.59 7467.92 4031.01 8076.51 4100.71 7.02 28.28 0.02
|
|
REAL TIME * 23956.22 SEC
|
|
DISK USED * 10.69 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -155.546657824804
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-155.54665782 -155.67152634 -155.54853396 -155.67156734 -154.97370459
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|