1297 lines
54 KiB
Plaintext
1297 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1195984/molpro.eFnPRrL3si/
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Global scratch directory : /state/partition2/1195984/molpro.eFnPRrL3si/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1195984/molpro.eFnPRrL3si/
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id : irsamc
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Nodes nprocs
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compute-14-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1Au calculation
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memory,2000,m
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file,2,pyrazine_sa2cas8_avtz_3au.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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N -0.00000000 0.00000000 -2.66620111
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N 0.00000000 0.00000000 2.66620111
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C -0.00000000 2.13188686 -1.31510863
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C -0.00000000 -2.13188686 -1.31510863
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C 0.00000000 2.13188686 1.31510863
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C 0.00000000 -2.13188686 1.31510863
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H -0.00000000 3.88751412 -2.35234226
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H -0.00000000 -3.88751412 -2.35234226
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H 0.00000000 3.88751412 2.35234226
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H -0.00000000 -3.88751412 2.35234226}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,2,4,1,5,2,3,1
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closed,5,0,4,0,4,0,3,0
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wf,42,1,0
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wf,42,8,2
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,8,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,8,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 * pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1Au calculation
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64 bit serial version DATE: 21-Jan-22 TIME: 18:05:14
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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 pyrazine_sa2cas8_avtz_3au.wfu assigned. Implementation=df Size= 19.77 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 = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(2) = 0.00000000
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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 = -0.35778326
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_LUMO = 2.20000000
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_ELUMO = 0.09274428
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_ENERGY(1:2) = -262.84935131 -262.63453890
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.08204438
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 13-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:26:26
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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 9 19.77 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.27 SEC
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DISK USED * 31.26 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 N S aug-cc-pVTZ selected for orbital group 1
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Library entry N P aug-cc-pVTZ selected for orbital group 1
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Library entry N D aug-cc-pVTZ selected for orbital group 1
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Library entry N F aug-cc-pVTZ selected for orbital group 1
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Library entry C S aug-cc-pVTZ selected for orbital group 2
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Library entry C P aug-cc-pVTZ selected for orbital group 2
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Library entry C D aug-cc-pVTZ selected for orbital group 2
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Library entry C F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 N 7.00 0.000000000 0.000000000 -2.666201110
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2 N 7.00 0.000000000 0.000000000 2.666201110
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3 C 6.00 0.000000000 2.131886860 -1.315108630
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4 C 6.00 0.000000000 -2.131886860 -1.315108630
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5 C 6.00 0.000000000 2.131886860 1.315108630
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6 C 6.00 0.000000000 -2.131886860 1.315108630
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7 H 1.00 0.000000000 3.887514120 -2.352342260
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8 H 1.00 0.000000000 -3.887514120 -2.352342260
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9 H 1.00 0.000000000 3.887514120 2.352342260
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10 H 1.00 0.000000000 -3.887514120 2.352342260
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Bond lengths in Bohr (Angstrom)
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1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260
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( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034)
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3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239
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( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957)
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Bond angles
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1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219
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2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219
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3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970
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5-3-7 120.57481266 6-4-8 120.57481266
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au )
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NUCLEAR REPULSION ENERGY 209.08204438
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Eigenvalues of metric
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1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02
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2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01
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3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02
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4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01
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5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03
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6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01
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7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03
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8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-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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2132.017 MB (compressed) written to integral file ( 64.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 13.18 SEC, REAL TIME: 16.12 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.57 SEC, REAL TIME: 5.74 SEC
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FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 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 1556.10 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 44.99 44.86 0.02
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REAL TIME * 163.50 SEC
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DISK USED * 5.34 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: 16 ( 5 0 4 0 4 0 3 0 )
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Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
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Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
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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: 176 (396 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=8
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Number of states: 1
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Number of CSFs: 192 (252 determinants, 1960 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1219 ( 9 closed/active, 909 closed/virtual, 0 active/active, 301 active/virtual )
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Total number of variables: 1867
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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 6 6 0 -262.74194511 -262.74194511 0.00000000 0.00000005 0.00000000 0.00000000 0.14E-06 5.09
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.79E-10)
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Final energy: -262.74194511
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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 0.99882
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2.1 2.00000 0.00000 3 1 s 1.00056
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3.1 2.00000 0.00000 1 2 s 0.66108 3 2 s 0.59953
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4.1 2.00000 0.00000 1 2 s -0.50917 3 2 s 0.59506 3 1 py 0.33784 3 1 pz 0.48044
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7 1 s 0.32505
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5.1 2.00000 0.00000 1 1 pz 0.27161 3 1 py -0.46006 3 1 pz 0.53974 7 1 s -0.63276
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7 3 s 0.28688
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6.1 1.00000 0.00000 1 2 s -0.28958 1 1 pz 0.77145 3 1 pz -0.57460 7 1 s 0.33338
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1.2 1.00000 0.00000 1 1 px 0.53321 3 1 px 0.61428
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2.2 1.00000 0.00000 1 1 px 0.89856 3 1 px -0.67783
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1.3 2.00000 0.00000 3 1 s 1.00102
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2.3 2.00000 0.00000 1 1 py 0.29332 3 2 s 0.90504 7 1 s 0.32597
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3.3 2.00000 0.00000 1 1 py -0.61315 3 1 py 0.43913 3 1 pz 0.67780
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4.3 2.00000 0.00000 3 4 s 0.31393 3 1 py 0.58066 3 1 pz -0.57183 7 1 s 0.72681
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7 3 s -0.41203
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1.4 1.00000 0.00000 3 1 px 0.87189
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1.5 2.00000 0.00000 1 1 s 0.99938
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2.5 2.00000 0.00000 3 1 s 1.00058
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3.5 2.00000 0.00000 1 2 s 0.78498 3 2 s 0.45776 7 3 s -0.28124
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4.5 2.00000 0.00000 3 2 s 0.44303 3 4 s 0.33764 3 1 py 0.53001 7 1 s 0.81493
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7 3 s -0.32179
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5.5 1.00000 0.00000 1 2 s -0.39112 1 5 s -0.58246 1 1 pz 0.81423 3 2 s 0.34140
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3 5 s 0.68497
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1.6 1.00000 0.00000 1 1 px 0.74144 3 1 px 0.46107
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2.6 1.00000 0.00000 1 1 px -0.76568 3 1 px 1.08022
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1.7 2.00000 0.00000 3 1 s 1.00030
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2.7 2.00000 0.00000 1 1 py 0.51393 1 3 py -0.29674 3 2 s 0.71278 3 5 s 0.27829
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3 1 pz -0.35337 7 1 s 0.41654 7 3 s -0.54216
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3.7 2.00000 0.00000 1 1 py -0.50991 3 5 s 0.29548 3 1 py 0.68621 7 1 s 0.75503
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7 3 s -0.27001
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1.8 1.00000 0.00000 3 1 px 1.00913
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 20 0 0.93268920
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2 22 2 2 00 0 -0.16016005
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2 20 0 2 20 2 -0.14892864
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2 2b a 2 b0 a 0.09482096
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2 2a b 2 a0 b 0.09482096
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2 2b a 2 a0 b -0.07958832
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2 2a b 2 b0 a -0.07958832
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2 ab 2 2 ba 0 -0.06873537
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2 ba 2 2 ab 0 -0.06873537
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2 a0 b 2 2a b 0.06143132
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2 b0 a 2 2b a 0.06143132
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2 bb 2 2 aa 0 0.05299061
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2 aa 2 2 bb 0 0.05299061
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Energy: -262.84935131
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CI Coefficients of symmetry 8
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=============================
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a 20 2 2 20 a 0.89727248
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2 2a 2 a b0 a -0.18615095
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a 2b a 2 2a 0 -0.13601031
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2 20 a a 20 2 0.12890663
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2 2b 2 a a0 a 0.12195724
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2 22 a a 20 0 -0.10901926
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a 22 2 2 00 a -0.08989857
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a aa 2 2 20 b -0.08538547
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a 22 0 2 20 a -0.08207503
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a ab 2 2 20 a 0.07698741
|
|
a 2a a 2 2b 0 0.07489511
|
|
a 20 2 2 aa b 0.07372658
|
|
a 02 2 2 20 a -0.06346530
|
|
a 2a b 2 2a 0 0.05993886
|
|
a 20 2 2 ab a -0.05886235
|
|
a 20 0 2 22 a -0.05836950
|
|
a 2a b 2 a0 2 -0.05489639
|
|
a ba 2 2 ab a -0.05054105
|
|
|
|
Energy: -262.63453890
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.849351308898
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.69130584
|
|
One electron energy -769.38255494
|
|
Two electron energy 297.45115926
|
|
Virial ratio 2.00060164
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.8
|
|
=====================
|
|
!MCSCF STATE 1.8 Energy -262.634538902946
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.51129361
|
|
One electron energy -768.91337133
|
|
Two electron energy 297.19678805
|
|
Virial ratio 2.00046949
|
|
|
|
!MCSCF STATE 1.8 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 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.60934 1 1 s 0.99882
|
|
2.1 2.00000 -11.26506 3 1 s 1.00056
|
|
3.1 2.00000 -1.30732 1 2 s 0.66108 3 2 s 0.59953
|
|
4.1 2.00000 -0.89483 1 2 s -0.50917 3 2 s 0.59506 3 1 py 0.33784 3 1 pz 0.48044
|
|
7 1 s 0.32505
|
|
5.1 2.00000 -0.71660 1 1 pz 0.27161 3 1 py -0.46006 3 1 pz 0.53974 7 1 s -0.63276
|
|
7 3 s 0.28688
|
|
6.1 1.54697 -0.35427 1 2 s -0.28958 1 1 pz 0.77145 3 1 pz -0.57460 7 1 s 0.33338
|
|
1.2 1.95176 -0.57022 1 1 px 0.53558 3 1 px 0.61249
|
|
2.2 0.15863 0.09079 1 1 px 0.89715 3 1 px -0.67945
|
|
1.3 2.00000 -11.26510 3 1 s 1.00102
|
|
2.3 2.00000 -1.04645 1 1 py 0.29332 3 2 s 0.90504 7 1 s 0.32597
|
|
3.3 2.00000 -0.69943 1 1 py -0.61315 3 1 py 0.43913 3 1 pz 0.67780
|
|
4.3 2.00000 -0.59974 3 4 s 0.31393 3 1 py 0.58066 3 1 pz -0.57183 7 1 s 0.72681
|
|
7 3 s -0.41203
|
|
1.4 1.89920 -0.34908 3 1 px 0.87189
|
|
1.5 2.00000 -15.60936 1 1 s 0.99938
|
|
2.5 2.00000 -11.26391 3 1 s 1.00058
|
|
3.5 2.00000 -1.22130 1 2 s 0.78498 3 2 s 0.45776 7 3 s -0.28124
|
|
4.5 2.00000 -0.66937 3 2 s 0.44303 3 4 s 0.33764 3 1 py 0.53001 7 1 s 0.81493
|
|
7 3 s -0.32179
|
|
5.5 1.94922 -0.48035 1 2 s -0.39112 1 5 s -0.58246 1 1 pz 0.81423 3 2 s 0.34140
|
|
3 5 s 0.68497
|
|
1.6 1.89090 -0.43907 1 1 px 0.73637 3 1 px 0.46818
|
|
2.6 0.06163 0.35827 1 1 px -0.77056 3 1 px 1.07716
|
|
1.7 2.00000 -11.26393 3 1 s 1.00030
|
|
2.7 2.00000 -0.88731 1 1 py 0.51393 1 3 py -0.29674 3 2 s 0.71278 3 5 s 0.27829
|
|
3 1 pz -0.35337 7 1 s 0.41654 7 3 s -0.54216
|
|
3.7 2.00000 -0.54679 1 1 py -0.50991 3 5 s 0.29548 3 1 py 0.68621 7 1 s 0.75503
|
|
7 3 s -0.27001
|
|
1.8 0.54170 0.05999 3 1 px 1.00913
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2 20 2 2 20 0 0.93283929
|
|
2 22 2 2 00 0 -0.16016005
|
|
2 20 0 2 20 2 -0.14909516
|
|
2 2b a 2 b0 a 0.09476107
|
|
2 2a b 2 a0 b 0.09476107
|
|
2 2a b 2 b0 a -0.07960474
|
|
2 2b a 2 a0 b -0.07960474
|
|
2 ab 2 2 ba 0 -0.06893225
|
|
2 ba 2 2 ab 0 -0.06893225
|
|
2 b0 a 2 2b a 0.06147138
|
|
2 a0 b 2 2a b 0.06147138
|
|
2 bb 2 2 aa 0 0.05299061
|
|
2 aa 2 2 bb 0 0.05299061
|
|
|
|
Energy: -262.84935131
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
a 20 2 2 20 a 0.89699196
|
|
2 2a 2 a b0 a -0.18619888
|
|
a 2b a 2 2a 0 -0.13582417
|
|
2 20 a a 20 2 0.12910545
|
|
2 2b 2 a a0 a 0.12206554
|
|
2 22 a a 20 0 -0.10930244
|
|
a 22 2 2 00 a -0.08989857
|
|
a aa 2 2 20 b -0.08533250
|
|
a 22 0 2 20 a -0.08212327
|
|
a 2a a 2 2b 0 0.07484190
|
|
a ab 2 2 20 a 0.07482681
|
|
a 20 2 2 aa b 0.07375308
|
|
a 20 2 2 ab a -0.06486969
|
|
a 02 2 2 20 a -0.06359338
|
|
a 2a b 2 2a 0 0.05980289
|
|
a 20 0 2 22 a -0.05837583
|
|
a 2a b 2 a0 2 -0.05490939
|
|
a ba 2 2 ab a -0.05067919
|
|
|
|
Energy: -262.63453890
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 53.77 8.78 44.86 0.02
|
|
REAL TIME * 172.88 SEC
|
|
DISK USED * 5.34 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: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 128 conf 176 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 30196 conf 117332 CSFs
|
|
N-2 el internal: 14571 conf 82886 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.02 sec, npass= 1 Memory used: 3.17 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.84935131
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 117332
|
|
|
|
Number of internal configurations: 6126
|
|
Number of singly external configurations: 4625344
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 7057600
|
|
Total number of uncontracted configurations: 639155236
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97407209
|
|
Zeroth-order valence energy: -21.52201970
|
|
Zeroth-order total energy: -134.41404741
|
|
First-order energy: -128.43530389
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.22 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06729813 -0.02018944 -262.86954075 -0.02018944 -0.87574832 0.67D-01 0.17D+00 4.31
|
|
2 1 1 1.23629450 -0.94581933 -263.79517064 -0.92562989 0.00170039 0.16D-03 0.18D-03 7.53
|
|
3 1 1 1.23547663 -0.94640018 -263.79575149 -0.00058086 -0.00061446 0.21D-05 0.37D-06 10.76
|
|
4 1 1 1.23557609 -0.94643484 -263.79578615 -0.00003466 0.00001500 0.11D-07 0.89D-08 13.96
|
|
5 1 1 1.23557419 -0.94643428 -263.79578559 0.00000056 -0.00000377 0.19D-09 0.36D-10 17.16
|
|
6 1 1 1.23557471 -0.94643444 -263.79578574 -0.00000015 0.00000014 0.16D-11 0.96D-12 20.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23557471 -0.87576202 -263.72511333
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00430242 0.00192826
|
|
Space S -0.16547056 0.06583612
|
|
Space P -0.70598904 0.16781033
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 15.0% 10.4%
|
|
P 0.3% 50.7% 1.3%
|
|
|
|
Initialization: 14.9%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 20.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00192826 gnorms= 0.06583612 gnormp= 0.16781033 gnorm= 1.23557471
|
|
ecorri= -0.00430242 ecorrs= -0.16547056 ecorrp= -0.70598904 ecorr= -0.94643444
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9328393
|
|
22222/222\222/022\ 0.1743659
|
|
222222222222200220 -0.1601596
|
|
222220222022220222 -0.1490958
|
|
2222/0222\2222/22\ 0.1027864
|
|
2222//2222222\\220 0.0917828
|
|
2222/\2222222/\220 0.0848738
|
|
2222/\222222220220 -0.0677783
|
|
|
|
|
|
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 0.00192826 -0.00430242 0.93713516
|
|
Singles 0.06583612 -0.16547054 -0.35764745
|
|
Pairs 0.16781033 -0.70598902 -1.52592215
|
|
Total 1.23557471 -0.87576199 -0.94643444
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84935131
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.17859607
|
|
One electron energy -768.88258393
|
|
Two electron energy 296.00475381
|
|
Virial quotient -1.00234514
|
|
Correlation energy -0.94643444
|
|
!RSPT2 STATE 1.1 Energy -263.795785744066
|
|
|
|
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> -263.629588677270
|
|
|
|
Correlation energy -0.96404152
|
|
!RSPT3 STATE 1.1 Energy -263.813392832736
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 229.70 175.93 8.78 44.86 0.02
|
|
REAL TIME * 351.56 SEC
|
|
DISK USED * 5.34 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: 8 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 80 conf 192 CSFs
|
|
N elec internal: 19938 conf 72522 CSFs
|
|
N-1 el internal: 25052 conf 202592 CSFs
|
|
N-2 el internal: 9874 conf 157489 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63453890
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 202592
|
|
|
|
Number of internal configurations: 9027
|
|
Number of singly external configurations: 7954942
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 10390099
|
|
Total number of uncontracted configurations: 1215703746
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.40D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97407209
|
|
Zeroth-order valence energy: -20.98648009
|
|
Zeroth-order total energy: -133.87850780
|
|
First-order energy: -128.75603110
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7170908 words, CPU-Time: 0.25 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 735088 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 1.09708656 -0.02912597 -262.66366487 -0.02912597 -0.91593409 0.97D-01 0.17D+00 2.26
|
|
2 1 1 1.27462261 -1.00537919 -263.63991809 -0.97625322 0.00163278 0.32D-03 0.17D-03 7.73
|
|
3 1 1 1.27462780 -1.00636970 -263.64090860 -0.00099050 -0.00067232 0.34D-05 0.43D-06 13.21
|
|
4 1 1 1.27473542 -1.00640756 -263.64094647 -0.00003787 0.00001084 0.34D-07 0.11D-07 18.66
|
|
5 1 1 1.27473743 -1.00640820 -263.64094711 -0.00000064 -0.00000439 0.11D-08 0.90D-10 24.12
|
|
6 1 1 1.27473802 -1.00640838 -263.64094729 -0.00000018 0.00000011 0.25D-10 0.31D-11 29.56
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.27473802 -0.92398698 -263.55852588
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01082137 0.00870456
|
|
Space S -0.21030377 0.09564462
|
|
Space P -0.70286185 0.17038884
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.2%
|
|
S 14.1% 18.5%
|
|
P 0.2% 57.6% 0.9%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 29.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00870456 gnorms= 0.09564462 gnormp= 0.17038884 gnorm= 1.27473802
|
|
ecorri= -0.01082137 ecorrs= -0.21030377 ecorrp= -0.70286185 ecorr= -1.00640838
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/2022222222022/ 0.8969919
|
|
22222/222222/\022/ -0.2177679
|
|
222220222/22/20222 0.1291052
|
|
222222222/22/20220 -0.1093027
|
|
222/2/222\2222/220 0.1037975
|
|
222///22222222022\ -0.0985335
|
|
222/2\222/2222/220 -0.0968765
|
|
222/2222222220022/ -0.0898979
|
|
222/2/222/2222\220 0.0864198
|
|
222/202222222//22\ 0.0851626
|
|
222/2222202222022/ -0.0821231
|
|
222/0222222222022/ -0.0635931
|
|
22222/222222\/022/ -0.0587673
|
|
222/2/222\222/0222 -0.0585816
|
|
222/2022202222222/ -0.0583760
|
|
222//\22222222022/ 0.0568072
|
|
222//0222\2222/222 -0.0553123
|
|
222///2222222\\22/ 0.0538291
|
|
2222/2222222/\022/ 0.0525389
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00870456 -0.01082136 0.98283501
|
|
Singles 0.09564462 -0.21030373 -0.45812649
|
|
Pairs 0.17038884 -0.70286182 -1.53111691
|
|
Total 1.27473802 -0.92398691 -1.00640838
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63453890
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.16807752
|
|
One electron energy -768.47446118
|
|
Two electron energy 295.75146952
|
|
Virial quotient -1.00179684
|
|
Correlation energy -1.00640838
|
|
!RSPT2 STATE 1.8 Energy -263.640947287935
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -263.413197023713
|
|
|
|
Correlation energy -0.99258507
|
|
!RSPT3 STATE 1.8 Energy -263.627123976671
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 492.85 263.15 175.93 8.78 44.86 0.02
|
|
REAL TIME * 619.78 SEC
|
|
DISK USED * 5.34 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: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 128 conf 176 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 30196 conf 117332 CSFs
|
|
N-2 el internal: 14571 conf 82886 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.84935131
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 117332
|
|
|
|
Number of internal configurations: 6126
|
|
Number of singly external configurations: 4625344
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 7057600
|
|
Total number of uncontracted configurations: 639155236
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97407209
|
|
Zeroth-order valence energy: -14.14728867
|
|
Zeroth-order total energy: -127.03931638
|
|
First-order energy: -135.81003493
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06297973 -0.01889392 -262.86824523 -0.01889392 -0.87001142 0.63D-01 0.17D+00 1.74
|
|
2 1 1 1.23124451 -0.93879619 -263.78814750 -0.91990227 0.00152559 0.12D-03 0.16D-03 4.95
|
|
3 1 1 1.23043601 -0.93931054 -263.78866185 -0.00051435 -0.00056232 0.16D-05 0.29D-06 8.16
|
|
4 1 1 1.23052701 -0.93934185 -263.78869316 -0.00003131 0.00001195 0.58D-08 0.67D-08 11.36
|
|
5 1 1 1.23052533 -0.93934135 -263.78869266 0.00000050 -0.00000316 0.11D-09 0.22D-10 14.56
|
|
6 1 1 1.23052575 -0.93934147 -263.78869278 -0.00000012 0.00000010 0.63D-12 0.55D-12 17.75
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23052575 -0.87018375 -263.71953506
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00419078 0.00181682
|
|
Space S -0.16136095 0.06182552
|
|
Space P -0.70463202 0.16688340
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.1%
|
|
S 17.3% 11.7%
|
|
P 0.3% 58.1% 1.4%
|
|
|
|
Initialization: 2.6%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 17.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00181682 gnorms= 0.06182552 gnormp= 0.16688340 gnorm= 1.23052575
|
|
ecorri= -0.00419078 ecorrs= -0.16136095 ecorrp= -0.70463202 ecorr= -0.93934147
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9328393
|
|
22222/222\222/022\ 0.1743659
|
|
222222222222200220 -0.1601596
|
|
222220222022220222 -0.1490958
|
|
2222/0222\2222/22\ 0.1027864
|
|
2222//2222222\\220 0.0917828
|
|
2222/\2222222/\220 0.0848738
|
|
2222/\222222220220 -0.0677783
|
|
|
|
|
|
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 0.00181682 -0.00419077 0.93029377
|
|
Singles 0.06182552 -0.16136094 -0.34837017
|
|
Pairs 0.16688340 -0.70463200 -1.52126507
|
|
Total 1.23052575 -0.87018372 -0.93934147
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84935131
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.18554474
|
|
One electron energy -768.89859680
|
|
Two electron energy 296.02785964
|
|
Virial quotient -1.00229172
|
|
Correlation energy -0.93934147
|
|
!RSPT2 STATE 1.1 Energy -263.788692780105
|
|
|
|
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> -263.632643050565
|
|
|
|
Correlation energy -0.96386063
|
|
!RSPT3 STATE 1.1 Energy -263.813211939961
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 666.57 173.72 263.15 175.93 8.78 44.86 0.02
|
|
REAL TIME * 800.22 SEC
|
|
DISK USED * 5.34 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: 8 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 80 conf 192 CSFs
|
|
N elec internal: 19938 conf 72522 CSFs
|
|
N-1 el internal: 25052 conf 202592 CSFs
|
|
N-2 el internal: 9874 conf 157489 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63453890
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 202592
|
|
|
|
Number of internal configurations: 9027
|
|
Number of singly external configurations: 7954942
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 10390099
|
|
Total number of uncontracted configurations: 1215703746
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.40D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97407209
|
|
Zeroth-order valence energy: -13.88367525
|
|
Zeroth-order total energy: -126.77570296
|
|
First-order energy: -135.85883595
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7170908 words, CPU-Time: 0.25 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 735088 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 1.08156064 -0.02446819 -262.65900709 -0.02446819 -0.89741393 0.82D-01 0.17D+00 2.24
|
|
2 1 1 1.25355794 -0.97951344 -263.61405235 -0.95504525 0.00134134 0.19D-03 0.14D-03 7.73
|
|
3 1 1 1.25330812 -0.98022303 -263.61476193 -0.00070958 -0.00055069 0.15D-05 0.25D-06 13.20
|
|
4 1 1 1.25339823 -0.98025367 -263.61479257 -0.00003064 0.00000614 0.66D-08 0.54D-08 18.68
|
|
5 1 1 1.25339799 -0.98025362 -263.61479253 0.00000005 -0.00000287 0.11D-09 0.18D-10 24.15
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.25339799 -0.90423423 -263.53877313
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00920246 0.00585913
|
|
Space S -0.19732312 0.08061329
|
|
Space P -0.69770865 0.16692557
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.1%
|
|
S 14.2% 18.2%
|
|
P 0.2% 56.5% 0.9%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 24.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00585913 gnorms= 0.08061329 gnormp= 0.16692557 gnorm= 1.25339799
|
|
ecorri= -0.00920246 ecorrs= -0.19732312 ecorrp= -0.69770865 ecorr= -0.98025362
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/2022222222022/ 0.8969919
|
|
22222/222222/\022/ -0.2177679
|
|
222220222/22/20222 0.1291052
|
|
222222222/22/20220 -0.1093027
|
|
222/2/222\2222/220 0.1037975
|
|
222///22222222022\ -0.0985335
|
|
222/2\222/2222/220 -0.0968765
|
|
222/2222222220022/ -0.0898979
|
|
222/2/222/2222\220 0.0864198
|
|
222/202222222//22\ 0.0851626
|
|
222/2222202222022/ -0.0821231
|
|
222/0222222222022/ -0.0635931
|
|
22222/222222\/022/ -0.0587673
|
|
222/2/222\222/0222 -0.0585816
|
|
222/2022202222222/ -0.0583760
|
|
222//\22222222022/ 0.0568072
|
|
222//0222\2222/222 -0.0553123
|
|
222///2222222\\22/ 0.0538291
|
|
2222/2222222/\022/ 0.0525389
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00585913 -0.00920244 0.96030144
|
|
Singles 0.08061329 -0.19732315 -0.42782437
|
|
Pairs 0.16692557 -0.69770866 -1.51273069
|
|
Total 1.25339799 -0.90423425 -0.98025362
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63453890
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.15366457
|
|
One electron energy -768.50087774
|
|
Two electron energy 295.80404083
|
|
Virial quotient -1.00175231
|
|
Correlation energy -0.98025362
|
|
!RSPT2 STATE 1.8 Energy -263.614792526373
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -263.426176813578
|
|
|
|
Correlation energy -0.99223773
|
|
!RSPT3 STATE 1.8 Energy -263.626776633764
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 924.50 257.93 173.72 263.15 175.93 8.78 44.86 0.02
|
|
REAL TIME * 1062.05 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.626776633764
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.62677663 -263.81321194 -263.62712398 -263.81339283 -262.63453890
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|