1280 lines
56 KiB
Plaintext
1280 lines
56 KiB
Plaintext
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Working directory : /state/partition4/1197179/molpro.a8ertC3DL3/
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Global scratch directory : /state/partition4/1197179/molpro.a8ertC3DL3/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition4/1197179/molpro.a8ertC3DL3/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,trans-butadiene, CASPT3(10,11)/aug-cc-pVTZ 1Ag,1Bg calculation
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memory,2000,m
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file,2,buta_sa2cas11_avtz_bg.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,30,4,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,30,1,0}
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{RS3,shift=0.3
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wf,30,4,0}
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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,30,4,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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,1Bg calculation
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64 bit serial version DATE: 01-Feb-22 TIME: 14:24:42
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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_sa2cas11_avtz_bg.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 = -155.37979699
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_ENERGY = -155.38820763
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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 * 0.20 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: 6.31 SEC, REAL TIME: 8.87 SEC
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SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.13 SEC, REAL TIME: 5.38 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 * 28.84 28.71 0.02
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REAL TIME * 34.64 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=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 15176 (53312 determinants, 213444 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: 108702
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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 -154.99312646 -154.99312646 -0.00000000 0.00003611 0.00000000 0.00000002 0.31E-07 5.26
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08)
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Final energy: -154.99312646
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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 0.99624
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2.1 2.00000 0.00000 3 1 s 0.99595
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3.1 2.00000 0.00000 3 2 s 0.65025 3 1 px 0.31693 5 1 s 0.25511 7 1 s 0.46801
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9 1 s 0.49559 9 3 s -0.28053
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4.1 2.00000 0.00000 1 2 s 0.47671 1 1 pz 0.48676 3 2 s -0.26494 5 1 s 0.75391
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7 1 s -0.25139
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5.1 2.00000 0.00000 3 1 px 0.26821 3 1 pz 0.61075 7 1 s -0.59486 7 3 s 0.30617
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9 1 s 0.62327 9 3 s -0.32163
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6.1 1.00000 0.00000 1 2 s -0.71792 1 4 s 0.36299 1 1 pz 0.53365 3 2 s -0.26781
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3 1 px 0.37967
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7.1 1.00000 0.00000 1 1 px 0.87328 3 2 s 0.36704 3 1 px -0.47432
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8.1 1.00000 0.00000 1 4 s 0.47195 1 5 s 0.52819 1 3 pz 0.72415 1 4 px -0.48333
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1 4 pz 1.11421 1 3 d0 -0.39935 1 3 d2+ 0.32580 3 4 s 0.68019
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3 5 s 1.96831 3 3 px 0.40971 3 3 pz -0.37472 3 4 pz -0.28485
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3 3 d1+ 0.37464 5 4 s -1.35486 7 3 s -0.36998 7 4 s -0.66089
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9 3 s -1.44425 9 4 s -0.38966
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9.1 1.00000 0.00000 1 2 s 0.95058 1 4 s 0.75428 1 5 s 0.56187 1 1 px 1.26387
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1 1 pz -0.52080 3 2 s -0.92753 3 5 s -0.47862 3 1 px 1.04044
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3 1 pz -0.44290 3 2 px 0.33807 3 3 px 0.31420 5 2 s 0.29269
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7 3 s -0.34169 9 2 s -0.40322 9 3 s -0.28983
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1.2 1.00000 0.00000 1 1 py 0.66034 3 1 py 0.50106
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2.2 1.00000 0.00000 1 1 py -0.75247 3 1 py 0.93983
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1.3 2.00000 0.00000 1 1 s 0.99469
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2.3 2.00000 0.00000 3 1 s 0.99508
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3.3 2.00000 0.00000 3 2 s 0.69348 3 1 px 0.32154 7 1 s 0.48014 9 1 s 0.52351
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4.3 2.00000 0.00000 1 2 s 0.47645 1 1 pz 0.49337 5 1 s 0.68981 5 3 s -0.30555
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7 1 s -0.26559
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5.3 2.00000 0.00000 3 1 pz 0.60030 5 1 s -0.31806 7 1 s -0.58615 7 3 s 0.27471
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9 1 s 0.59903 9 3 s -0.31360
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6.3 1.00000 0.00000 1 2 s 0.52272 1 1 px 0.49412 1 1 pz -0.29792 1 3 px -0.34256
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3 2 s 0.38051 3 1 px -0.56105
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7.3 1.00000 0.00000 1 2 s 1.40817 1 4 s 0.72812 1 5 s -0.61089 1 1 px -0.61427
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1 1 pz -0.98124 1 2 pz -0.25877 1 3 pz -0.67402 3 2 s -0.49708
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3 4 s 0.47757 3 5 s 0.79830 3 1 px 0.60288 3 3 px 0.44452
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5 2 s 0.51727 5 3 s 0.98037 7 3 s -0.26469 9 2 s -0.30334
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9 3 s -0.72876
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8.3 1.00000 0.00000 1 4 s -0.87844 1 5 s -0.35416 1 1 px 1.70978 1 2 px 0.55084
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1 3 px 0.42486 1 3 pz 0.46190 1 2 d1+ -0.48846 1 3 d1+ -0.39340
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3 2 s -0.76545 3 4 s -0.31899 3 5 s -0.28186 3 1 px 0.89711
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3 1 pz -0.38833 3 2 px 0.31858 3 3 pz -0.37902 3 2 d0 0.28932
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5 3 s -0.74064 7 2 s -0.37652 7 3 s -1.08688 9 3 s 0.65724
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1.4 1.00000 0.00000 1 1 py 0.51790 3 1 py 0.70336
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2.4 1.00000 0.00000 1 1 py 1.24018 3 1 py -0.78191
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CI Coefficients of symmetry 1
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=============================
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2200 20 200 20 0.95041575
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2200 22 200 00 -0.15129075
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2200 ba 200 ab -0.08371086
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2200 ab 200 ba -0.08371086
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2200 02 200 20 -0.07290008
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2200 aa 200 bb 0.06277136
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2200 bb 200 aa 0.06277136
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2200 00 200 22 -0.06076897
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2200 20 200 02 -0.05365800
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Energy: -155.10230733
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CI Coefficients of symmetry 4
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=============================
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22a0 20 200 b0 0.67473395
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22b0 20 200 a0 -0.67473395
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22a0 bb 200 a0 -0.08676811
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22b0 aa 200 b0 -0.08676811
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22a0 ba 200 b0 0.07447335
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22b0 ab 200 a0 0.07447335
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22a0 02 200 b0 -0.06732427
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22b0 02 200 a0 0.06732427
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Energy: -154.88394559
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -155.102307325750
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.57730582
|
|
One electron energy -414.38028285
|
|
Two electron energy 155.39016533
|
|
Virial ratio 1.99694687
|
|
|
|
!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 -154.883945585156
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 154.56379062
|
|
One electron energy -409.07593181
|
|
Two electron energy 150.30417603
|
|
Virial ratio 2.00207135
|
|
|
|
!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 -11.27797 3 1 s 0.98247
|
|
2.1 2.00000 -11.27371 1 1 s 0.98258
|
|
3.1 2.00000 -0.89292 3 2 s 0.65273 3 1 px 0.31773 7 1 s 0.46951 9 1 s 0.49736
|
|
9 3 s -0.28128
|
|
4.1 2.00000 -0.75800 1 2 s 0.47671 1 1 pz 0.48670 3 2 s -0.25826 5 1 s 0.75232
|
|
7 1 s -0.25933
|
|
5.1 2.00000 -0.62352 3 1 px 0.26865 3 1 pz 0.60724 7 1 s -0.59025 7 3 s 0.30396
|
|
9 1 s 0.62444 9 3 s -0.32181
|
|
6.1 1.98434 -0.89759 1 2 s -0.71527 1 4 s 0.36625 1 1 pz 0.53047 3 2 s -0.27500
|
|
3 1 px 0.38982
|
|
7.1 1.97675 -0.65951 1 1 px 0.87316 3 2 s 0.36149 3 1 px -0.46661
|
|
8.1 0.50006 0.00742 1 4 s 0.47083 1 5 s 0.52798 1 3 pz 0.72428 1 4 px -0.48334
|
|
1 4 pz 1.11425 1 3 d0 -0.39945 1 3 d2+ 0.32587 3 4 s 0.67992
|
|
3 5 s 1.96850 3 3 px 0.41010 3 3 pz -0.37473 3 4 pz -0.28484
|
|
3 3 d1+ 0.37475 5 4 s -1.35491 7 3 s -0.36940 7 4 s -0.66088
|
|
9 3 s -1.44476 9 4 s -0.38964
|
|
9.1 0.01593 0.97270 1 2 s 0.94985 1 4 s 0.75441 1 5 s 0.56182 1 1 px 1.26469
|
|
1 1 pz -0.52023 3 2 s -0.92745 3 5 s -0.47895 3 1 px 1.04032
|
|
3 1 pz -0.44286 3 2 px 0.33806 3 3 px 0.31409 5 2 s 0.29269
|
|
7 3 s -0.34161 9 2 s -0.40319 9 3 s -0.28959
|
|
1.2 1.93260 -0.46679 1 1 py 0.67917 3 1 py 0.47712
|
|
2.2 0.07895 0.13198 1 1 py -0.73552 3 1 py 0.95221
|
|
1.3 2.00000 -11.27794 3 1 s 0.98786
|
|
2.3 2.00000 -11.27288 1 1 s 0.98744
|
|
3.3 2.00000 -0.88628 3 2 s 0.69399 3 1 px 0.32145 7 1 s 0.48112 9 1 s 0.52329
|
|
4.3 2.00000 -0.78967 1 2 s 0.47462 1 1 pz 0.49215 5 1 s 0.68708 5 3 s -0.30429
|
|
7 1 s -0.26970
|
|
5.3 2.00000 -0.60282 3 1 pz 0.59790 5 1 s -0.32499 7 1 s -0.58347 7 3 s 0.27247
|
|
9 1 s 0.59839 9 3 s -0.31298
|
|
6.3 1.98327 -0.84866 1 2 s 0.52149 1 1 px 0.49458 1 1 pz -0.29707 1 3 px -0.34249
|
|
3 2 s 0.38097 3 1 px -0.56161
|
|
7.3 0.02286 0.70870 1 2 s 1.41271 1 4 s 0.71150 1 5 s -0.61728 1 1 px -0.58188
|
|
1 1 pz -0.98010 1 2 pz -0.25793 1 3 pz -0.66521 3 2 s -0.51092
|
|
3 4 s 0.47152 3 5 s 0.79273 3 1 px 0.61900 3 3 px 0.44591
|
|
5 2 s 0.51607 5 3 s 0.96629 7 3 s -0.28482 9 2 s -0.30300
|
|
9 3 s -0.71617
|
|
8.3 0.01544 0.93128 1 4 s -0.89186 1 5 s -0.34271 1 1 px 1.72095 1 2 px 0.55407
|
|
1 3 px 0.42681 1 3 pz 0.47438 1 2 d1+ -0.49290 1 3 d1+ -0.39579
|
|
3 2 s -0.75604 3 4 s -0.32784 3 5 s -0.29669 3 1 px 0.88571
|
|
3 1 pz -0.38452 3 2 px 0.31808 3 3 pz -0.38017 3 2 d0 0.28991
|
|
5 3 s -0.75878 7 2 s -0.37497 7 3 s -1.08175 9 3 s 0.67072
|
|
1.4 1.45079 -0.29493 1 1 py 0.50952 3 1 py 0.70862
|
|
2.4 0.03901 0.34915 1 1 py 1.24365 3 1 py -0.77714
|
|
|
|
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 0.94985364
|
|
2200 22 200 00 -0.15129033
|
|
2200 ba 200 ab -0.08417450
|
|
2200 ab 200 ba -0.08417450
|
|
2200 02 200 20 -0.07244227
|
|
2200 aa 200 bb 0.06277046
|
|
2200 bb 200 aa 0.06277046
|
|
2200 00 200 22 -0.06076890
|
|
2200 20 200 02 -0.05328234
|
|
|
|
Energy: -155.10230733
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
22a0 20 200 b0 0.67605411
|
|
22b0 20 200 a0 -0.67605411
|
|
22a0 bb 200 a0 -0.08700519
|
|
22b0 aa 200 b0 -0.08700519
|
|
22a0 02 200 b0 -0.06844378
|
|
22b0 02 200 a0 0.06844378
|
|
22a0 ba 200 b0 0.05598875
|
|
22b0 ab 200 a0 0.05598875
|
|
|
|
Energy: -154.88394559
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 37.98 9.14 28.71 0.02
|
|
REAL TIME * 44.97 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: 3.00 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 -155.10230733
|
|
|
|
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: -176.99185363
|
|
Zeroth-order valence energy: -13.70103921
|
|
Zeroth-order total energy: -86.80508265
|
|
First-order energy: -68.29722468
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 32.69 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 1.04262113 -0.01278634 -155.11509367 -0.01278634 -0.49632068 0.43D-01 0.97D-01 278.99
|
|
2 1 1 1.14068748 -0.53718252 -155.63948984 -0.52439618 -0.00094619 0.80D-03 0.53D-03 562.12
|
|
3 1 1 1.13823344 -0.53996942 -155.64227674 -0.00278690 -0.00212680 0.25D-04 0.11D-04 842.66
|
|
4 1 1 1.13899884 -0.54028973 -155.64259705 -0.00032031 0.00004783 0.98D-06 0.37D-06 1120.03
|
|
5 1 1 1.13904224 -0.54030605 -155.64261338 -0.00001633 -0.00005881 0.46D-07 0.16D-07 1399.13
|
|
6 1 1 1.13905989 -0.54031144 -155.64261877 -0.00000539 0.00000198 0.27D-08 0.67D-09 1671.65
|
|
7 1 1 1.13906205 -0.54031214 -155.64261947 -0.00000070 -0.00000217 0.17D-09 0.39D-10 1945.79
|
|
8 1 1 1.13906266 -0.54031228 -155.64261960 -0.00000014 0.00000009 0.12D-10 0.20D-11 2220.35
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.13906266 -0.49859348 -155.60090080
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00639475 0.00293808
|
|
Space S -0.12011028 0.04276111
|
|
Space P -0.37208844 0.09336348
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.7%
|
|
S 22.9% 31.2%
|
|
P 0.1% 32.6% 0.0%
|
|
|
|
Initialization: 2.1%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 2220.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00293808 gnorms= 0.04276111 gnormp= 0.09336348 gnorm= 1.13906266
|
|
ecorri= -0.00639475 ecorrs= -0.12011028 ecorrp= -0.37208844 ecorr= -0.54031228
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222002022220020 0.9498537
|
|
22222002222220000 -0.1512895
|
|
2222200//222200\\ 0.1087218
|
|
2222200/\222200/\ 0.1055785
|
|
22222000222220020 -0.0724423
|
|
22222000022220022 -0.0607688
|
|
22222002022220002 -0.0532826
|
|
|
|
|
|
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 0.00293808 -0.00639473 0.52645247
|
|
Singles 0.04276111 -0.12011018 -0.26032042
|
|
Pairs 0.09336348 -0.37208839 -0.80644432
|
|
Total 1.13906266 -0.49859331 -0.54031228
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.10230733
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.56022607
|
|
One electron energy -413.45938662
|
|
Two electron energy 153.92895683
|
|
Virial quotient -1.00052966
|
|
Correlation energy -0.54031228
|
|
!RSPT2 STATE 1.1 Energy -155.642619603512
|
|
|
|
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> -155.601529786277
|
|
|
|
Correlation energy -0.56864567
|
|
!RSPT3 STATE 1.1 Energy -155.670952999112
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 23582.46 23544.48 9.14 28.71 0.02
|
|
REAL TIME * 23752.51 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 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 9
|
|
Maximum number of spin couplings: 1430
|
|
|
|
Reference space: 5958 conf 15176 CSFs
|
|
N elec internal: 682805 conf 3438138 CSFs
|
|
N-1 el internal: 673276 conf 5868417 CSFs
|
|
N-2 el internal: 255398 conf 3299327 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -154.88394559
|
|
|
|
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: 5868417
|
|
|
|
Number of internal configurations: 858548
|
|
Number of singly external configurations: 444532103
|
|
Number of doubly external configurations: 3370786
|
|
Total number of contracted configurations: 448761437
|
|
Total number of uncontracted configurations:40086934782
|
|
|
|
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: -176.99185363
|
|
Zeroth-order valence energy: -16.58427586
|
|
Zeroth-order total energy: -89.68831930
|
|
First-order energy: -65.19562629
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 32.55 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:53775871 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 1.04807888 -0.01442366 -154.89836925 -0.01442366 -0.46273625 0.48D-01 0.83D-01 245.28
|
|
2 1 1 1.13734709 -0.52150263 -155.40544821 -0.50707896 -0.00426238 0.56D-03 0.34D-03 515.59
|
|
3 1 1 1.14319633 -0.52626405 -155.41020964 -0.00476143 -0.00174743 0.19D-04 0.72D-05 785.01
|
|
4 1 1 1.14386523 -0.52654865 -155.41049424 -0.00028460 -0.00013045 0.74D-06 0.34D-06 1057.78
|
|
5 1 1 1.14398790 -0.52658896 -155.41053455 -0.00004031 -0.00004824 0.41D-07 0.17D-07 1327.86
|
|
6 1 1 1.14401048 -0.52659586 -155.41054145 -0.00000690 -0.00000584 0.24D-08 0.11D-08 1600.47
|
|
7 1 1 1.14401578 -0.52659751 -155.41054309 -0.00000165 -0.00000189 0.17D-09 0.73D-10 1876.14
|
|
8 1 1 1.14401690 -0.52659780 -155.41054339 -0.00000029 -0.00000030 0.13D-10 0.56D-11 2154.11
|
|
9 1 1 1.14401719 -0.52659787 -155.41054346 -0.00000007 -0.00000009 0.11D-11 0.48D-12 2423.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.14401719 -0.48339272 -155.36733830
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00813825 0.00398040
|
|
Space S -0.12880561 0.05199980
|
|
Space P -0.34644886 0.08803699
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.8%
|
|
S 23.9% 31.1%
|
|
P 0.1% 33.9% 0.0%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 2424.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00398040 gnorms= 0.05199980 gnormp= 0.08803699 gnorm= 1.14401719
|
|
ecorri= -0.00813825 ecorrs= -0.12880561 ecorrp= -0.34644886 ecorr= -0.52659787
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/020222200\0 0.9560850
|
|
22222/0\/222200\0 0.1429936
|
|
22222/002222200\0 -0.0967934
|
|
22222/0\/2222000\ -0.0788900
|
|
2222//0\02222\020 -0.0587221
|
|
22222/000222200\2 -0.0555374
|
|
22222/0/\222200\0 0.0537217
|
|
|
|
|
|
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 0.00398040 -0.00813824 0.50886655
|
|
Singles 0.05199980 -0.12880558 -0.28063621
|
|
Pairs 0.08803699 -0.34644884 -0.75482821
|
|
Total 1.14401719 -0.48339266 -0.52659787
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.88394559
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.17823863
|
|
One electron energy -409.44868205
|
|
Two electron energy 150.15032840
|
|
Virial quotient -1.00149702
|
|
Correlation energy -0.52659787
|
|
!RSPT2 STATE 1.4 Energy -155.410543460069
|
|
|
|
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> -155.366929401993
|
|
|
|
Correlation energy -0.55254181
|
|
!RSPT3 STATE 1.4 Energy -155.436487393190
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 47362.55 23780.09 23544.48 9.14 28.71 0.02
|
|
REAL TIME * 47689.38 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)
|
|
|
|
|
|
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 -155.10230733
|
|
|
|
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: -176.99185363
|
|
Zeroth-order valence energy: -8.29830074
|
|
Zeroth-order total energy: -81.40234417
|
|
First-order energy: -73.69996316
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 32.52 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 1.03933524 -0.01180057 -155.11410790 -0.01180057 -0.49276891 0.39D-01 0.96D-01 269.50
|
|
2 1 1 1.13728046 -0.53303119 -155.63533852 -0.52123062 -0.00114975 0.64D-03 0.49D-03 540.47
|
|
3 1 1 1.13486058 -0.53564015 -155.63794748 -0.00260896 -0.00200375 0.20D-04 0.92D-05 808.41
|
|
4 1 1 1.13558228 -0.53593899 -155.63824632 -0.00029884 0.00003446 0.67D-06 0.32D-06 1077.15
|
|
5 1 1 1.13562714 -0.53595534 -155.63826266 -0.00001634 -0.00005324 0.29D-07 0.13D-07 1343.52
|
|
6 1 1 1.13564285 -0.53596012 -155.63826745 -0.00000478 0.00000130 0.15D-08 0.54D-09 1608.74
|
|
7 1 1 1.13564501 -0.53596082 -155.63826814 -0.00000070 -0.00000187 0.75D-10 0.30D-10 1874.12
|
|
8 1 1 1.13564553 -0.53596093 -155.63826825 -0.00000011 0.00000005 0.46D-11 0.15D-11 2142.65
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.13564553 -0.49526727 -155.59757459
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00624458 0.00277329
|
|
Space S -0.11774377 0.04008159
|
|
Space P -0.37127892 0.09279066
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.8%
|
|
S 23.4% 30.5%
|
|
P 0.1% 32.8% 0.0%
|
|
|
|
Initialization: 1.9%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 2142.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00277329 gnorms= 0.04008159 gnormp= 0.09279066 gnorm= 1.13564553
|
|
ecorri= -0.00624458 ecorrs= -0.11774377 ecorrp= -0.37127892 ecorr= -0.53596093
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222002022220020 0.9498537
|
|
22222002222220000 -0.1512895
|
|
2222200//222200\\ 0.1087218
|
|
2222200/\222200/\ 0.1055785
|
|
22222000222220020 -0.0724423
|
|
22222000022220022 -0.0607688
|
|
22222002022220002 -0.0532826
|
|
|
|
|
|
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 0.00277329 -0.00624456 0.52244547
|
|
Singles 0.04008159 -0.11774369 -0.25483631
|
|
Pairs 0.09279066 -0.37127887 -0.80357009
|
|
Total 1.13564553 -0.49526712 -0.53596093
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.10230733
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.60473657
|
|
One electron energy -413.57114164
|
|
Two electron energy 154.04506320
|
|
Virial quotient -1.00021549
|
|
Correlation energy -0.53596093
|
|
!RSPT2 STATE 1.1 Energy -155.638268253664
|
|
|
|
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> -155.602875980005
|
|
|
|
Correlation energy -0.56846857
|
|
!RSPT3 STATE 1.1 Energy -155.670775899503
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 70514.53 23151.98 23780.09 23544.48 9.14 28.71 0.02
|
|
REAL TIME * 70981.32 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)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 9
|
|
Maximum number of spin couplings: 1430
|
|
|
|
Reference space: 5958 conf 15176 CSFs
|
|
N elec internal: 682805 conf 3438138 CSFs
|
|
N-1 el internal: 673276 conf 5868417 CSFs
|
|
N-2 el internal: 255398 conf 3299327 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -154.88394559
|
|
|
|
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: 5868417
|
|
|
|
Number of internal configurations: 858548
|
|
Number of singly external configurations: 444532103
|
|
Number of doubly external configurations: 3370786
|
|
Total number of contracted configurations: 448761437
|
|
Total number of uncontracted configurations:40086934782
|
|
|
|
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: -176.99185363
|
|
Zeroth-order valence energy: -11.40243655
|
|
Zeroth-order total energy: -84.50647999
|
|
First-order energy: -70.37746560
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 33.22 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:53775871 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 1.04127378 -0.01238213 -154.89632772 -0.01238213 -0.45556463 0.41D-01 0.81D-01 239.31
|
|
2 1 1 1.12815813 -0.51108327 -155.39502885 -0.49870114 -0.00407874 0.46D-03 0.31D-03 506.00
|
|
3 1 1 1.13357672 -0.51550828 -155.39945386 -0.00442501 -0.00160482 0.14D-04 0.63D-05 773.17
|
|
4 1 1 1.13418038 -0.51576374 -155.39970933 -0.00025546 -0.00011903 0.53D-06 0.26D-06 1041.81
|
|
5 1 1 1.13428177 -0.51579710 -155.39974268 -0.00003335 -0.00004187 0.26D-07 0.12D-07 1311.21
|
|
6 1 1 1.13430033 -0.51580275 -155.39974834 -0.00000566 -0.00000503 0.14D-08 0.65D-09 1578.62
|
|
7 1 1 1.13430434 -0.51580401 -155.39974959 -0.00000125 -0.00000154 0.89D-10 0.41D-10 1843.85
|
|
8 1 1 1.13430518 -0.51580422 -155.39974980 -0.00000021 -0.00000024 0.62D-11 0.28D-11 2108.90
|
|
9 1 1 1.13430538 -0.51580427 -155.39974985 -0.00000005 -0.00000007 0.46D-12 0.21D-12 2372.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13430538 -0.47551265 -155.35945824
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00776364 0.00355032
|
|
Space S -0.12350401 0.04469803
|
|
Space P -0.34424500 0.08605703
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.7%
|
|
S 24.0% 31.4%
|
|
P 0.1% 33.7% 0.0%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 2372.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00355032 gnorms= 0.04469803 gnormp= 0.08605703 gnorm= 1.13430538
|
|
ecorri= -0.00776364 ecorrs= -0.12350401 ecorrp= -0.34424500 ecorr= -0.51580427
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/020222200\0 0.9560850
|
|
22222/0\/222200\0 0.1429936
|
|
22222/002222200\0 -0.0967934
|
|
22222/0\/2222000\ -0.0788900
|
|
2222//0\02222\020 -0.0587221
|
|
22222/000222200\2 -0.0555374
|
|
22222/0/\222200\0 0.0537217
|
|
|
|
|
|
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 0.00355032 -0.00776363 0.49896127
|
|
Singles 0.04469803 -0.12350398 -0.26793772
|
|
Pairs 0.08605703 -0.34424499 -0.74682782
|
|
Total 1.13430538 -0.47551260 -0.51580427
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.88394559
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.12093430
|
|
One electron energy -409.33822741
|
|
Two electron energy 150.05066737
|
|
Virial quotient -1.00179741
|
|
Correlation energy -0.51580427
|
|
!RSPT2 STATE 1.4 Energy -155.399749851803
|
|
|
|
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> -155.369332903070
|
|
|
|
Correlation energy -0.55057746
|
|
!RSPT3 STATE 1.4 Energy -155.434523043479
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 94024.73 23510.20 23151.98 23780.09 23544.48 9.14 28.71 0.02
|
|
REAL TIME * 94658.18 SEC
|
|
DISK USED * 18.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -155.434523043479
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-155.43452304 -155.67077590 -155.43648739 -155.67095300 -154.88394559
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|