1276 lines
56 KiB
Plaintext
1276 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1197427/molpro.pVtCGJ0V4S/
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Global scratch directory : /state/partition1/1197427/molpro.pVtCGJ0V4S/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197427/molpro.pVtCGJ0V4S/
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id : irsamc
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Nodes nprocs
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compute-13-1.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(10,11)/aug-cc-pVTZ 1Ag and triplet 1Bg calculation
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memory,3000,m
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file,2,buta_sa2cas11_avtz_3bg.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,9,2,8,2
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closed,5,0,5,0
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wf,30,1,0
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wf,30,4,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,30,1,0}
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{RS3,shift=0.3
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wf,30,4,2}
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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,30,4,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * trans-butadiene, CASPT3(10,11)/aug-cc-pVTZ 1Ag and triplet 1Bg calcula
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64 bit serial version DATE: 02-Feb-22 TIME: 22:40:59
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 3000 MW
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Total memory per node: 3000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 3000.0 MW
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Permanent file 2 buta_sa2cas11_avtz_3bg.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 = -155.38185286
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_ENERGY = -155.39025466
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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 * 0.50 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: 6.46 SEC, REAL TIME: 8.83 SEC
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SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.26 SEC, REAL TIME: 5.44 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 * 28.96 28.83 0.02
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REAL TIME * 34.81 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: 11 ( 4 2 3 2 )
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Number of external orbitals: 301 ( 99 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: 15416 (53460 determinants, 213444 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 24540 (38136 determinants, 152460 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: 1930 ( 35 closed/active, 995 closed/virtual, 0 active/active, 900 active/virtual )
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Total number of variables: 93526
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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 43 0 -154.99427568 -154.99427568 -0.00000000 0.00003579 0.00000000 0.00000002 0.29E-07 5.15
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.55E-08)
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Final energy: -154.99427568
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Molecular orbital coefficients:
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|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 1 1 s 0.99595
|
||
|
|
2.1 2.00000 0.00000 3 1 s 0.99567
|
||
|
|
3.1 2.00000 0.00000 3 2 s 0.65085 3 1 px 0.31706 5 1 s 0.25356 7 1 s 0.46847
|
||
|
|
9 1 s 0.49583 9 3 s -0.28033
|
||
|
|
4.1 2.00000 0.00000 1 2 s 0.47619 1 1 pz 0.48748 3 2 s -0.26409 5 1 s 0.75460
|
||
|
|
7 1 s -0.25085
|
||
|
|
5.1 2.00000 0.00000 3 1 px 0.26821 3 1 pz 0.61068 7 1 s -0.59468 7 3 s 0.30576
|
||
|
|
9 1 s 0.62333 9 3 s -0.32125
|
||
|
|
6.1 1.00000 0.00000 1 2 s -0.71852 1 4 s 0.36366 1 1 pz 0.53302 3 2 s -0.26763
|
||
|
|
3 1 px 0.38000
|
||
|
|
7.1 1.00000 0.00000 1 1 px 0.87330 3 2 s 0.36688 3 1 px -0.47430
|
||
|
|
8.1 1.00000 0.00000 1 4 s 0.39791 1 5 s 0.53051 1 3 pz 0.68627 1 4 px -0.48442
|
||
|
|
1 4 pz 1.13841 1 3 d0 -0.36599 1 3 d2+ 0.30791 3 4 s 0.64309
|
||
|
|
3 5 s 1.80259 3 3 px 0.39084 3 3 pz -0.33298 3 4 pz -0.30211
|
||
|
|
3 3 d1+ 0.36559 5 4 s -1.30407 7 3 s -0.25397 7 4 s -0.64451
|
||
|
|
9 3 s -1.40794 9 4 s -0.37269
|
||
|
|
9.1 1.00000 0.00000 1 2 s 0.95166 1 4 s 0.75355 1 5 s 0.55999 1 1 px 1.26429
|
||
|
|
1 1 pz -0.52009 3 2 s -0.92667 3 5 s -0.48029 3 1 px 1.03968
|
||
|
|
3 1 pz -0.44268 3 2 px 0.33840 3 3 px 0.31496 5 2 s 0.29272
|
||
|
|
7 3 s -0.34142 9 2 s -0.40318 9 3 s -0.28846
|
||
|
|
1.2 1.00000 0.00000 1 1 py 0.65994 3 1 py 0.50117
|
||
|
|
2.2 1.00000 0.00000 1 1 py -0.75707 3 1 py 0.93588
|
||
|
|
1.3 2.00000 0.00000 1 1 s 0.99430
|
||
|
|
2.3 2.00000 0.00000 3 1 s 0.99469
|
||
|
|
3.3 2.00000 0.00000 3 2 s 0.69394 3 1 px 0.32150 7 1 s 0.48053 9 1 s 0.52353
|
||
|
|
4.3 2.00000 0.00000 1 2 s 0.47584 1 1 pz 0.49381 5 1 s 0.69011 5 3 s -0.30554
|
||
|
|
7 1 s -0.26473
|
||
|
|
5.3 2.00000 0.00000 3 1 pz 0.60038 5 1 s -0.31856 7 1 s -0.58623 7 3 s 0.27450
|
||
|
|
9 1 s 0.59879 9 3 s -0.31326
|
||
|
|
6.3 1.00000 0.00000 1 2 s 0.52350 1 1 px 0.49396 1 1 pz -0.29720 1 3 px -0.34276
|
||
|
|
3 2 s 0.38030 3 1 px -0.56130
|
||
|
|
7.3 1.00000 0.00000 1 2 s 1.40881 1 4 s 0.72612 1 5 s -0.61082 1 1 px -0.61519
|
||
|
|
1 1 pz -0.98110 1 2 pz -0.25889 1 3 pz -0.67318 3 2 s -0.49622
|
||
|
|
3 4 s 0.47719 3 5 s 0.79850 3 1 px 0.60198 3 3 px 0.44457
|
||
|
|
5 2 s 0.51710 5 3 s 0.97943 7 3 s -0.26490 9 2 s -0.30329
|
||
|
|
9 3 s -0.72812
|
||
|
|
8.3 1.00000 0.00000 1 4 s -0.88130 1 5 s -0.35790 1 1 px 1.71024 1 2 px 0.55007
|
||
|
|
1 3 px 0.42690 1 3 pz 0.46223 1 2 d1+ -0.48841 1 3 d1+ -0.39423
|
||
|
|
3 2 s -0.76482 3 4 s -0.32076 3 5 s -0.27930 3 1 px 0.89713
|
||
|
|
3 1 pz -0.38839 3 2 px 0.31907 3 3 pz -0.37999 3 2 d0 0.28932
|
||
|
|
5 3 s -0.73936 7 2 s -0.37692 7 3 s -1.08823 9 3 s 0.65623
|
||
|
|
1.4 1.00000 0.00000 1 1 py 0.51714 3 1 py 0.70220
|
||
|
|
2.4 1.00000 0.00000 1 1 py 1.24150 3 1 py -0.77919
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2200 20 200 20 0.95055956
|
||
|
|
2200 22 200 00 -0.15037696
|
||
|
|
2200 ba 200 ab -0.08360139
|
||
|
|
2200 ab 200 ba -0.08360139
|
||
|
|
2200 02 200 20 -0.07319380
|
||
|
|
2200 aa 200 bb 0.06271068
|
||
|
|
2200 bb 200 aa 0.06271068
|
||
|
|
2200 00 200 22 -0.06074229
|
||
|
|
2200 20 200 02 -0.05362009
|
||
|
|
|
||
|
|
Energy: -155.10254584
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
22a0 20 200 a0 0.95411331
|
||
|
|
22a0 aa 200 b0 0.12238276
|
||
|
|
22a0 ab 200 a0 -0.10674027
|
||
|
|
22a0 02 200 a0 -0.09526364
|
||
|
|
22a0 ab 200 0a 0.06347188
|
||
|
|
22a0 00 200 a2 -0.05548152
|
||
|
|
22a0 aa 200 0b -0.05105839
|
||
|
|
|
||
|
|
Energy: -154.88600552
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -155.102545843667
|
||
|
|
Nuclear energy 103.88781019
|
||
|
|
Kinetic energy 155.57035268
|
||
|
|
One electron energy -414.35812711
|
||
|
|
Two electron energy 155.36777107
|
||
|
|
Virial ratio 1.99699296
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
Results for state 1.4
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.4 Energy -154.886005524388
|
||
|
|
Nuclear energy 103.88781019
|
||
|
|
Kinetic energy 154.57022833
|
||
|
|
One electron energy -409.14796293
|
||
|
|
Two electron energy 150.37414721
|
||
|
|
Virial ratio 2.00204294
|
||
|
|
|
||
|
|
!MCSCF STATE 1.4 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 -11.27741 3 1 s 0.98532
|
||
|
|
2.1 2.00000 -11.27277 1 1 s 0.98544
|
||
|
|
3.1 2.00000 -0.89215 3 2 s 0.65341 3 1 px 0.31787 7 1 s 0.47001 9 1 s 0.49764
|
||
|
|
9 3 s -0.28109
|
||
|
|
4.1 2.00000 -0.75671 1 2 s 0.47621 1 1 pz 0.48744 3 2 s -0.25720 5 1 s 0.75304
|
||
|
|
7 1 s -0.25868
|
||
|
|
5.1 2.00000 -0.62272 3 1 px 0.26860 3 1 pz 0.60716 7 1 s -0.59009 7 3 s 0.30355
|
||
|
|
9 1 s 0.62443 9 3 s -0.32140
|
||
|
|
6.1 1.98434 -0.89707 1 2 s -0.71584 1 4 s 0.36655 1 1 pz 0.52972 3 2 s -0.27495
|
||
|
|
3 1 px 0.39023
|
||
|
|
7.1 1.97676 -0.65855 1 1 px 0.87314 3 2 s 0.36132 3 1 px -0.46649
|
||
|
|
8.1 0.50005 0.00933 1 4 s 0.39705 1 5 s 0.53038 1 3 pz 0.68636 1 4 px -0.48442
|
||
|
|
1 4 pz 1.13843 1 3 d0 -0.36605 1 3 d2+ 0.30797 3 4 s 0.64287
|
||
|
|
3 5 s 1.80269 3 3 px 0.39119 3 3 pz -0.33298 3 4 pz -0.30211
|
||
|
|
3 3 d1+ 0.36569 5 4 s -1.30410 7 3 s -0.25353 7 4 s -0.64451
|
||
|
|
9 3 s -1.40838 9 4 s -0.37268
|
||
|
|
9.1 0.01592 0.97331 1 2 s 0.95094 1 4 s 0.75365 1 5 s 0.55989 1 1 px 1.26514
|
||
|
|
1 1 pz -0.51953 3 2 s -0.92658 3 5 s -0.48071 3 1 px 1.03954
|
||
|
|
3 1 pz -0.44263 3 2 px 0.33838 3 3 px 0.31483 5 2 s 0.29272
|
||
|
|
7 3 s -0.34133 9 2 s -0.40314 9 3 s -0.28815
|
||
|
|
1.2 1.93248 -0.46566 1 1 py 0.67900 3 1 py 0.47717
|
||
|
|
2.2 0.07874 0.13297 1 1 py -0.74002 3 1 py 0.94834
|
||
|
|
1.3 2.00000 -11.27737 3 1 s 0.98961
|
||
|
|
2.3 2.00000 -11.27194 1 1 s 0.98919
|
||
|
|
3.3 2.00000 -0.88557 3 2 s 0.69450 3 1 px 0.32142 7 1 s 0.48155 9 1 s 0.52333
|
||
|
|
4.3 2.00000 -0.78861 1 2 s 0.47401 1 1 pz 0.49259 5 1 s 0.68735 5 3 s -0.30427
|
||
|
|
7 1 s -0.26879
|
||
|
|
5.3 2.00000 -0.60198 3 1 pz 0.59795 5 1 s -0.32564 7 1 s -0.58354 7 3 s 0.27223
|
||
|
|
9 1 s 0.59808 9 3 s -0.31260
|
||
|
|
6.3 1.98328 -0.84791 1 2 s 0.52219 1 1 px 0.49444 1 1 pz -0.29630 1 3 px -0.34269
|
||
|
|
3 2 s 0.38079 3 1 px -0.56190
|
||
|
|
7.3 0.02286 0.70965 1 2 s 1.41345 1 4 s 0.70931 1 5 s -0.61733 1 1 px -0.58251
|
||
|
|
1 1 pz -0.97997 1 2 pz -0.25805 1 3 pz -0.66429 3 2 s -0.51015
|
||
|
|
3 4 s 0.47106 3 5 s 0.79292 3 1 px 0.61821 3 3 px 0.44599
|
||
|
|
5 2 s 0.51590 5 3 s 0.96526 7 3 s -0.28521 9 2 s -0.30294
|
||
|
|
9 3 s -0.71544
|
||
|
|
8.3 0.01543 0.93246 1 4 s -0.89478 1 5 s -0.34636 1 1 px 1.72150 1 2 px 0.55333
|
||
|
|
1 3 px 0.42885 1 3 pz 0.47479 1 2 d1+ -0.49288 1 3 d1+ -0.39663
|
||
|
|
3 2 s -0.75535 3 4 s -0.32967 3 5 s -0.29426 3 1 px 0.88565
|
||
|
|
3 1 pz -0.38456 3 2 px 0.31857 3 3 pz -0.38115 3 2 d0 0.28992
|
||
|
|
5 3 s -0.75762 7 2 s -0.37536 7 3 s -1.08306 9 3 s 0.66979
|
||
|
|
1.4 1.45112 -0.29391 1 1 py 0.50856 3 1 py 0.70756
|
||
|
|
2.4 0.03902 0.34989 1 1 py 1.24504 3 1 py -0.77432
|
||
|
|
|
||
|
|
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
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2200 20 200 20 0.95000035
|
||
|
|
2200 22 200 00 -0.15037777
|
||
|
|
2200 ba 200 ab -0.08407999
|
||
|
|
2200 ab 200 ba -0.08407999
|
||
|
|
2200 02 200 20 -0.07274543
|
||
|
|
2200 aa 200 bb 0.06271026
|
||
|
|
2200 bb 200 aa 0.06271026
|
||
|
|
2200 00 200 22 -0.06074274
|
||
|
|
2200 20 200 02 -0.05323784
|
||
|
|
|
||
|
|
Energy: -155.10254584
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
22a0 20 200 a0 0.95604007
|
||
|
|
22a0 aa 200 b0 0.12272384
|
||
|
|
22a0 02 200 a0 -0.09690935
|
||
|
|
22a0 ab 200 a0 -0.08043679
|
||
|
|
22a0 ab 200 0a 0.06162947
|
||
|
|
22a0 00 200 a2 -0.05562835
|
||
|
|
22a0 aa 200 0b -0.05020762
|
||
|
|
|
||
|
|
Energy: -154.88600552
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1871.16 500 700 610 900 950 970 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 * 37.87 8.90 28.83 0.02
|
||
|
|
REAL TIME * 44.50 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: 9
|
||
|
|
Maximum number of spin couplings: 1430
|
||
|
|
|
||
|
|
Reference space: 6124 conf 15416 CSFs
|
||
|
|
N elec internal: 683414 conf 3439062 CSFs
|
||
|
|
N-1 el internal: 679876 conf 5871555 CSFs
|
||
|
|
N-2 el internal: 259881 conf 3302025 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: 16
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
||
|
|
Number of active orbitals: 11 ( 4 2 3 2 )
|
||
|
|
Number of external orbitals: 301 ( 99 51 100 51 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 2.97 sec, npass= 1 Memory used: 4.48 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -155.10254584
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02
|
||
|
|
Number of N-2 electron functions: 289
|
||
|
|
Number of N-1 electron functions: 5871555
|
||
|
|
|
||
|
|
Number of internal configurations: 861608
|
||
|
|
Number of singly external configurations: 444962703
|
||
|
|
Number of doubly external configurations: 3370786
|
||
|
|
Total number of contracted configurations: 449195097
|
||
|
|
Total number of uncontracted configurations:40120064244
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.18D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 103.88781019
|
||
|
|
Core energy: -176.99186903
|
||
|
|
Zeroth-order valence energy: -13.71575825
|
||
|
|
Zeroth-order total energy: -86.81981709
|
||
|
|
First-order energy: -68.28272875
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 29.14 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage:53808297 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 1.04234866 -0.01270460 -155.11525044 -0.01270460 -0.49597695 0.42D-01 0.97D-01 262.74
|
||
|
|
2 1 1 1.14050525 -0.53698988 -155.63953572 -0.52428528 -0.00097838 0.79D-03 0.52D-03 526.22
|
||
|
|
3 1 1 1.13812357 -0.53978049 -155.64232633 -0.00279061 -0.00211502 0.25D-04 0.10D-04 789.34
|
||
|
|
4 1 1 1.13888429 -0.54009874 -155.64264458 -0.00031825 0.00004501 0.95D-06 0.37D-06 1051.49
|
||
|
|
5 1 1 1.13892897 -0.54011542 -155.64266127 -0.00001668 -0.00005830 0.45D-07 0.15D-07 1312.83
|
||
|
|
6 1 1 1.13894650 -0.54012077 -155.64266662 -0.00000535 0.00000185 0.26D-08 0.66D-09 1574.18
|
||
|
|
7 1 1 1.13894871 -0.54012149 -155.64266733 -0.00000071 -0.00000214 0.16D-09 0.38D-10 1835.06
|
||
|
|
8 1 1 1.13894932 -0.54012162 -155.64266746 -0.00000014 0.00000008 0.12D-10 0.20D-11 2095.79
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.13894932 -0.49843683 -155.60098267
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00642682 0.00295323
|
||
|
|
Space S -0.11990904 0.04257097
|
||
|
|
Space P -0.37210096 0.09342512
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 8.7%
|
||
|
|
S 23.9% 30.7%
|
||
|
|
P 0.1% 32.3% 0.0%
|
||
|
|
|
||
|
|
Initialization: 2.0%
|
||
|
|
Other: 2.4%
|
||
|
|
|
||
|
|
Total CPU: 2095.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00295323 gnorms= 0.04257097 gnormp= 0.09342512 gnorm= 1.13894932
|
||
|
|
ecorri= -0.00642682 ecorrs= -0.11990904 ecorrp= -0.37210096 ecorr= -0.54012162
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222002022220020 0.9500004
|
||
|
|
22222002222220000 -0.1503770
|
||
|
|
2222200//222200\\ 0.1086176
|
||
|
|
2222200/\222200/\ 0.1054497
|
||
|
|
22222000222220020 -0.0727455
|
||
|
|
22222000022220022 -0.0607427
|
||
|
|
22222002022220002 -0.0532380
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00295323 -0.00642680 0.52619285
|
||
|
|
Singles 0.04257097 -0.11990894 -0.25987421
|
||
|
|
Pairs 0.09342512 -0.37210091 -0.80644026
|
||
|
|
Total 1.13894932 -0.49843665 -0.54012162
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -155.10254584
|
||
|
|
Nuclear energy 103.88781019
|
||
|
|
Kinetic energy 155.55849181
|
||
|
|
One electron energy -413.45173491
|
||
|
|
Two electron energy 153.92125726
|
||
|
|
Virial quotient -1.00054112
|
||
|
|
Correlation energy -0.54012162
|
||
|
|
!RSPT2 STATE 1.1 Energy -155.642667464370
|
||
|
|
|
||
|
|
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> -155.601641193424
|
||
|
|
|
||
|
|
Correlation energy -0.56844432
|
||
|
|
!RSPT3 STATE 1.1 Energy -155.670990159887
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1871.16 500 700 610 900 950 970 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 * 22722.45 22684.58 8.90 28.83 0.02
|
||
|
|
REAL TIME * 22859.17 SEC
|
||
|
|
DISK USED * 18.71 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 4 Triplet
|
||
|
|
Number of electrons: 30
|
||
|
|
Maximum number of shells: 8
|
||
|
|
Maximum number of spin couplings: 3432
|
||
|
|
|
||
|
|
Reference space: 5958 conf 24540 CSFs
|
||
|
|
N elec internal: 679619 conf 6337878 CSFs
|
||
|
|
N-1 el internal: 673276 conf 11531469 CSFs
|
||
|
|
N-2 el internal: 255398 conf 6700637 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: 16
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
||
|
|
Number of active orbitals: 11 ( 4 2 3 2 )
|
||
|
|
Number of external orbitals: 301 ( 99 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: 8
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -154.88600552
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
||
|
|
Number of N-2 electron functions: 289
|
||
|
|
Number of N-1 electron functions:11531469
|
||
|
|
|
||
|
|
Number of internal configurations: 1584786
|
||
|
|
Number of singly external configurations: 873294183
|
||
|
|
Number of doubly external configurations: 3370786
|
||
|
|
Total number of contracted configurations: 878249755
|
||
|
|
Total number of uncontracted configurations:81422728760
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.19D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 103.88781019
|
||
|
|
Core energy: -176.99186903
|
||
|
|
Zeroth-order valence energy: -16.53234253
|
||
|
|
Zeroth-order total energy: -89.63640137
|
||
|
|
First-order energy: -65.24960416
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.11 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage:******** 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 1.04779342 -0.01433803 -154.90034355 -0.01433803 -0.46269432 0.48D-01 0.83D-01 472.05
|
||
|
|
2 1 1 1.13713583 -0.52133583 -155.40734136 -0.50699781 -0.00422844 0.56D-03 0.34D-03 1168.29
|
||
|
|
3 1 1 1.14294043 -0.52607633 -155.41208185 -0.00474050 -0.00174601 0.19D-04 0.71D-05 1861.00
|
||
|
|
4 1 1 1.14360156 -0.52635841 -155.41236393 -0.00028208 -0.00012889 0.74D-06 0.34D-06 2552.45
|
||
|
|
5 1 1 1.14372263 -0.52639823 -155.41240375 -0.00003982 -0.00004820 0.41D-07 0.17D-07 3242.98
|
||
|
|
6 1 1 1.14374489 -0.52640503 -155.41241056 -0.00000680 -0.00000577 0.24D-08 0.11D-08 3933.77
|
||
|
|
7 1 1 1.14375013 -0.52640666 -155.41241218 -0.00000163 -0.00000189 0.17D-09 0.73D-10 4623.56
|
||
|
|
8 1 1 1.14375124 -0.52640695 -155.41241247 -0.00000029 -0.00000030 0.13D-10 0.58D-11 5313.77
|
||
|
|
9 1 1 1.14375152 -0.52640702 -155.41241255 -0.00000007 -0.00000009 0.11D-11 0.49D-12 6003.89
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
9 1 1 1.14375152 -0.48328157 -155.36928709
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00815059 0.00399330
|
||
|
|
Space S -0.12850121 0.05168580
|
||
|
|
Space P -0.34662976 0.08807241
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 5.4%
|
||
|
|
S 16.8% 60.2%
|
||
|
|
P 0.1% 14.5% 0.0%
|
||
|
|
|
||
|
|
Initialization: 1.3%
|
||
|
|
Other: 1.7%
|
||
|
|
|
||
|
|
Total CPU: 6003.9 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00399330 gnorms= 0.05168580 gnormp= 0.08807241 gnorm= 1.14375152
|
||
|
|
ecorri= -0.00815059 ecorrs= -0.12850121 ecorrp= -0.34662976 ecorr= -0.52640702
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222/020222200/0 0.9560401
|
||
|
|
22222/0//222200\0 0.1417089
|
||
|
|
22222/002222200/0 -0.0969089
|
||
|
|
22222/0//2222000\ -0.0579747
|
||
|
|
22222/000222200/2 -0.0556288
|
||
|
|
22222/0/\2222000/ 0.0549842
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00399330 -0.00815059 0.50865114
|
||
|
|
Singles 0.05168580 -0.12850118 -0.27993591
|
||
|
|
Pairs 0.08807241 -0.34662974 -0.75512225
|
||
|
|
Total 1.14375152 -0.48328150 -0.52640702
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -154.88600552
|
||
|
|
Nuclear energy 103.88781019
|
||
|
|
Kinetic energy 155.18016652
|
||
|
|
One electron energy -409.50832705
|
||
|
|
Two electron energy 150.20810431
|
||
|
|
Virial quotient -1.00149662
|
||
|
|
Correlation energy -0.52640702
|
||
|
|
!RSPT2 STATE 1.4 Energy -155.412412545546
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -155.369076233964
|
||
|
|
|
||
|
|
Correlation energy -0.55251288
|
||
|
|
!RSPT3 STATE 1.4 Energy -155.438518401761
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1871.16 500 700 610 900 950 970 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 * 69744.44 47021.98 22684.58 8.90 28.83 0.02
|
||
|
|
REAL TIME * 70184.21 SEC
|
||
|
|
DISK USED * 34.73 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: 9
|
||
|
|
Maximum number of spin couplings: 1430
|
||
|
|
|
||
|
|
Reference space: 6124 conf 15416 CSFs
|
||
|
|
N elec internal: 683414 conf 3439062 CSFs
|
||
|
|
N-1 el internal: 679876 conf 5871555 CSFs
|
||
|
|
N-2 el internal: 259881 conf 3302025 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: 16
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
||
|
|
Number of active orbitals: 11 ( 4 2 3 2 )
|
||
|
|
Number of external orbitals: 301 ( 99 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: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -155.10254584
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02
|
||
|
|
Number of N-2 electron functions: 289
|
||
|
|
Number of N-1 electron functions: 5871555
|
||
|
|
|
||
|
|
Number of internal configurations: 861608
|
||
|
|
Number of singly external configurations: 444962703
|
||
|
|
Number of doubly external configurations: 3370786
|
||
|
|
Total number of contracted configurations: 449195097
|
||
|
|
Total number of uncontracted configurations:40120064244
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.18D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 103.88781019
|
||
|
|
Core energy: -176.99186903
|
||
|
|
Zeroth-order valence energy: -8.31275077
|
||
|
|
Zeroth-order total energy: -81.41680960
|
||
|
|
First-order energy: -73.68573624
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 29.08 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage:53808297 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 1.03920541 -0.01176162 -155.11430747 -0.01176162 -0.49249082 0.39D-01 0.96D-01 258.24
|
||
|
|
2 1 1 1.13719253 -0.53290868 -155.63545452 -0.52114706 -0.00117227 0.64D-03 0.49D-03 521.03
|
||
|
|
3 1 1 1.13484510 -0.53552581 -155.63807166 -0.00261713 -0.00199604 0.20D-04 0.91D-05 783.72
|
||
|
|
4 1 1 1.13556145 -0.53582266 -155.63836850 -0.00029685 0.00003246 0.67D-06 0.32D-06 1045.44
|
||
|
|
5 1 1 1.13560740 -0.53583931 -155.63838516 -0.00001665 -0.00005293 0.28D-07 0.13D-07 1306.30
|
||
|
|
6 1 1 1.13562301 -0.53584407 -155.63838991 -0.00000475 0.00000122 0.14D-08 0.53D-09 1567.12
|
||
|
|
7 1 1 1.13562520 -0.53584477 -155.63839062 -0.00000070 -0.00000186 0.74D-10 0.30D-10 1827.40
|
||
|
|
8 1 1 1.13562573 -0.53584489 -155.63839073 -0.00000011 0.00000004 0.45D-11 0.15D-11 2087.58
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.13562573 -0.49515717 -155.59770301
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00627700 0.00278900
|
||
|
|
Space S -0.11759652 0.03999309
|
||
|
|
Space P -0.37128365 0.09284364
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 8.7%
|
||
|
|
S 23.9% 30.7%
|
||
|
|
P 0.1% 32.3% 0.0%
|
||
|
|
|
||
|
|
Initialization: 1.8%
|
||
|
|
Other: 2.4%
|
||
|
|
|
||
|
|
Total CPU: 2087.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00278900 gnorms= 0.03999309 gnormp= 0.09284364 gnorm= 1.13562573
|
||
|
|
ecorri= -0.00627700 ecorrs= -0.11759652 ecorrp= -0.37128365 ecorr= -0.53584489
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222002022220020 0.9500004
|
||
|
|
22222002222220000 -0.1503770
|
||
|
|
2222200//222200\\ 0.1086176
|
||
|
|
2222200/\222200/\ 0.1054497
|
||
|
|
22222000222220020 -0.0727455
|
||
|
|
22222000022220022 -0.0607427
|
||
|
|
22222002022220002 -0.0532380
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00278900 -0.00627699 0.52225916
|
||
|
|
Singles 0.03999309 -0.11759644 -0.25451907
|
||
|
|
Pairs 0.09284364 -0.37128360 -0.80358498
|
||
|
|
Total 1.13562573 -0.49515702 -0.53584489
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -155.10254584
|
||
|
|
Nuclear energy 103.88781019
|
||
|
|
Kinetic energy 155.60156297
|
||
|
|
One electron energy -413.55944172
|
||
|
|
Two electron energy 154.03324080
|
||
|
|
Virial quotient -1.00023668
|
||
|
|
Correlation energy -0.53584489
|
||
|
|
!RSPT2 STATE 1.1 Energy -155.638390728892
|
||
|
|
|
||
|
|
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> -155.602966759037
|
||
|
|
|
||
|
|
Correlation energy -0.56829088
|
||
|
|
!RSPT3 STATE 1.1 Energy -155.670836726958
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1871.16 500 700 610 900 950 970 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 * 92431.46 22687.02 47021.98 22684.58 8.90 28.83 0.02
|
||
|
|
REAL TIME * 93003.88 SEC
|
||
|
|
DISK USED * 34.73 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 4 Triplet
|
||
|
|
Number of electrons: 30
|
||
|
|
Maximum number of shells: 8
|
||
|
|
Maximum number of spin couplings: 3432
|
||
|
|
|
||
|
|
Reference space: 5958 conf 24540 CSFs
|
||
|
|
N elec internal: 679619 conf 6337878 CSFs
|
||
|
|
N-1 el internal: 673276 conf 11531469 CSFs
|
||
|
|
N-2 el internal: 255398 conf 6700637 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: 16
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 6 ( 3 0 3 0 )
|
||
|
|
Number of active orbitals: 11 ( 4 2 3 2 )
|
||
|
|
Number of external orbitals: 301 ( 99 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: 8
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -154.88600552
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
||
|
|
Number of N-2 electron functions: 289
|
||
|
|
Number of N-1 electron functions:11531469
|
||
|
|
|
||
|
|
Number of internal configurations: 1584786
|
||
|
|
Number of singly external configurations: 873294183
|
||
|
|
Number of doubly external configurations: 3370786
|
||
|
|
Total number of contracted configurations: 878249755
|
||
|
|
Total number of uncontracted configurations:81422728760
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.19D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 103.88781019
|
||
|
|
Core energy: -176.99186903
|
||
|
|
Zeroth-order valence energy: -11.35057281
|
||
|
|
Zeroth-order total energy: -84.45463164
|
||
|
|
First-order energy: -70.43137388
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.14 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage:******** 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 1.04113245 -0.01233973 -154.89834526 -0.01233973 -0.45561240 0.41D-01 0.82D-01 472.02
|
||
|
|
2 1 1 1.12811761 -0.51105564 -155.39706117 -0.49871591 -0.00405366 0.46D-03 0.31D-03 1167.79
|
||
|
|
3 1 1 1.13350650 -0.51546696 -155.40147249 -0.00441132 -0.00160503 0.14D-04 0.62D-05 1861.55
|
||
|
|
4 1 1 1.13410660 -0.51572128 -155.40172680 -0.00025432 -0.00011809 0.53D-06 0.26D-06 2554.47
|
||
|
|
5 1 1 1.13420759 -0.51575451 -155.40176004 -0.00003323 -0.00004187 0.26D-07 0.12D-07 3245.86
|
||
|
|
6 1 1 1.13422608 -0.51576015 -155.40176567 -0.00000564 -0.00000500 0.14D-08 0.66D-09 3937.82
|
||
|
|
7 1 1 1.13423009 -0.51576140 -155.40176692 -0.00000125 -0.00000154 0.89D-10 0.41D-10 4627.92
|
||
|
|
8 1 1 1.13423092 -0.51576161 -155.40176713 -0.00000021 -0.00000024 0.62D-11 0.28D-11 5319.60
|
||
|
|
9 1 1 1.13423112 -0.51576166 -155.40176718 -0.00000005 -0.00000007 0.46D-12 0.21D-12 6010.03
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
9 1 1 1.13423112 -0.47549232 -155.36149785
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00777169 0.00355698
|
||
|
|
Space S -0.12328817 0.04454080
|
||
|
|
Space P -0.34443246 0.08613334
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 5.4%
|
||
|
|
S 16.8% 60.2%
|
||
|
|
P 0.1% 14.5% 0.0%
|
||
|
|
|
||
|
|
Initialization: 1.3%
|
||
|
|
Other: 1.7%
|
||
|
|
|
||
|
|
Total CPU: 6010.0 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00355698 gnorms= 0.04454080 gnormp= 0.08613334 gnorm= 1.13423112
|
||
|
|
ecorri= -0.00777169 ecorrs= -0.12328817 ecorrp= -0.34443246 ecorr= -0.51576166
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222/020222200/0 0.9560401
|
||
|
|
22222/0//222200\0 0.1417089
|
||
|
|
22222/002222200/0 -0.0969089
|
||
|
|
22222/0//2222000\ -0.0579747
|
||
|
|
22222/000222200/2 -0.0556288
|
||
|
|
22222/0/\2222000/ 0.0549842
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00355698 -0.00777169 0.49890186
|
||
|
|
Singles 0.04454080 -0.12328814 -0.26745881
|
||
|
|
Pairs 0.08613334 -0.34443244 -0.74720471
|
||
|
|
Total 1.13423112 -0.47549227 -0.51576166
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -154.88600552
|
||
|
|
Nuclear energy 103.88781019
|
||
|
|
Kinetic energy 155.12390449
|
||
|
|
One electron energy -409.40070331
|
||
|
|
Two electron energy 150.11112594
|
||
|
|
Virial quotient -1.00179123
|
||
|
|
Correlation energy -0.51576166
|
||
|
|
!RSPT2 STATE 1.4 Energy -155.401767182236
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -155.371384992909
|
||
|
|
|
||
|
|
Correlation energy -0.55053251
|
||
|
|
!RSPT3 STATE 1.4 Energy -155.436538036447
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1871.16 500 700 610 900 950 970 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 * 139448.17 47016.71 22687.02 47021.98 22684.58 8.90 28.83 0.02
|
||
|
|
REAL TIME * 140344.33 SEC
|
||
|
|
DISK USED * 34.73 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -155.436538036447
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-155.43653804 -155.67083673 -155.43851840 -155.67099016 -154.88600552
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|