1279 lines
54 KiB
Plaintext
1279 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195569/molpro.WSk6UDXkV2/
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Global scratch directory : /state/partition1/1195569/molpro.WSk6UDXkV2/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195569/molpro.WSk6UDXkV2/
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id : irsamc
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Nodes nprocs
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compute-13-1.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,pyrazine, CASPT3(6,7)/aug-cc-pVTZ 1Ag,2B1g(pi,3s) calculation
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memory,2000,m
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file,2,pyrazine_sa2cas7_avtz_b1g.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,7,2,4,1,5,2,3,1
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closed,6,0,4,0,5,0,3,0
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wf,42,1,0
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wf,42,4,0
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,4,0}
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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,42,4,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrazine, CASPT3(6,7)/aug-cc-pVTZ 1Ag,2B1g(pi,3s) calculation
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64 bit serial version DATE: 18-Jan-22 TIME: 16:06:04
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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_sa2cas7_avtz_b1g.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) = -262.84708631 -262.59985987
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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 0.01
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REAL TIME * 0.17 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: 12.91 SEC, REAL TIME: 15.35 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.29 SEC, REAL TIME: 5.35 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 * 43.00 42.87 0.01
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REAL TIME * 48.14 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: 18 ( 6 0 4 0 5 0 3 0 )
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Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 )
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Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 85 (165 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 51 (148 determinants, 1225 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: 1268 ( 6 closed/active, 1022 closed/virtual, 0 active/active, 240 active/virtual )
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Total number of variables: 1581
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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 4 4 0 -262.72347309 -262.72347309 0.00000000 0.00000000 0.00000000 0.00000000 0.47E-08 2.89
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.38E-09)
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Final energy: -262.72347309
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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 0.99873
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2.1 2.00000 0.00000 3 1 s 1.00055
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3.1 2.00000 0.00000 1 2 s 0.63812 3 2 s 0.61863
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4.1 2.00000 0.00000 1 2 s -0.51382 3 2 s 0.58522 3 1 py 0.35105 3 1 pz 0.49449
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7 1 s 0.31434
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5.1 2.00000 0.00000 1 1 pz 0.34426 3 1 py -0.48158 3 1 pz 0.48851 7 1 s -0.59481
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7 3 s 0.27866
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6.1 2.00000 0.00000 1 2 s -0.28983 1 1 pz 0.72539 3 1 pz -0.63348 7 1 s 0.40172
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7.1 1.00000 0.00000 1 4 s 0.30646 1 5 s 0.81678 3 4 s 0.60807 3 5 s 1.01545
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3 3 py 0.60222 3 4 py 0.59204 3 4 pz -0.60969 7 3 s -1.25502
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7 4 s -1.53044
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1.2 1.00000 0.00000 1 1 px 0.51401 3 1 px 0.62128
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2.2 1.00000 0.00000 1 1 px 0.93088 3 1 px -0.65912
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1.3 2.00000 0.00000 3 1 s 1.00101
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2.3 2.00000 0.00000 1 1 py 0.27148 3 2 s 0.91848 7 1 s 0.31928
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3.3 2.00000 0.00000 1 1 py -0.59139 3 1 py 0.41719 3 1 pz 0.72733
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4.3 2.00000 0.00000 3 4 s 0.31536 3 1 py 0.62493 3 1 pz -0.53533 7 1 s 0.72871
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7 3 s -0.44184
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1.4 1.00000 0.00000 3 1 px 0.87779
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1.5 2.00000 0.00000 1 1 s 0.99934
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2.5 2.00000 0.00000 3 1 s 1.00057
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3.5 2.00000 0.00000 1 2 s 0.78483 3 2 s 0.45916 7 3 s -0.28534
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4.5 2.00000 0.00000 3 2 s 0.45707 3 4 s 0.31585 3 1 py 0.54438 7 1 s 0.81156
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7 3 s -0.32588
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5.5 2.00000 0.00000 1 2 s -0.37589 1 5 s -0.57836 1 1 pz 0.82066 3 2 s 0.35203
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3 5 s 0.70212
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1.6 1.00000 0.00000 1 1 px 0.71936 3 1 px 0.48195
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2.6 1.00000 0.00000 1 1 px -0.87216 3 1 px 1.03616
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1.7 2.00000 0.00000 3 1 s 1.00028
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2.7 2.00000 0.00000 1 1 py 0.49364 1 3 py -0.29127 3 2 s 0.73273 3 5 s 0.26905
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3 1 pz -0.36446 7 1 s 0.42579 7 3 s -0.52869
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3.7 2.00000 0.00000 1 1 py -0.50457 3 5 s 0.28032 3 1 py 0.71258 7 1 s 0.74548
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7 3 s -0.27471
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1.8 1.00000 0.00000 3 1 px 1.15172
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CI Coefficients of symmetry 1
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=============================
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0 20 2 20 0 0.93768064
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0 22 2 00 0 -0.15746381
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0 20 0 20 2 -0.14867047
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0 2b a b0 a 0.09432057
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0 2a b a0 b 0.09432057
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0 2b a a0 b -0.07806025
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0 2a b b0 a -0.07806025
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0 ba 2 ab 0 -0.07062790
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0 ab 2 ba 0 -0.07062790
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0 a0 b 2a b 0.06082688
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0 b0 a 2b a 0.06082688
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0 aa 2 bb 0 0.05419330
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0 bb 2 aa 0 0.05419330
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0 02 2 20 0 -0.05272496
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Energy: -262.84708631
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CI Coefficients of symmetry 4
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=============================
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b 20 a 20 0 0.67126811
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a 20 b 20 0 -0.67126811
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b 22 a 00 0 -0.10081569
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a 22 b 00 0 0.10081569
|
|
a bb a 20 0 -0.08471093
|
|
b aa b 20 0 -0.08471093
|
|
b 2a 0 b0 a -0.05118339
|
|
a 2b 0 a0 b -0.05118339
|
|
|
|
Energy: -262.59985987
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.847086314081
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.07151278
|
|
One electron energy -770.54880214
|
|
Two electron energy 298.61967144
|
|
Virial ratio 1.99914690
|
|
|
|
!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 -262.599859867397
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.01180426
|
|
One electron energy -763.64508558
|
|
Two electron energy 291.96318134
|
|
Virial ratio 2.00224439
|
|
|
|
!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 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 -15.62945 1 1 s 0.99873
|
|
2.1 2.00000 -11.33749 3 1 s 1.00055
|
|
3.1 2.00000 -1.35737 1 2 s 0.63812 3 2 s 0.61863
|
|
4.1 2.00000 -0.95490 1 2 s -0.51382 3 2 s 0.58522 3 1 py 0.35105 3 1 pz 0.49449
|
|
7 1 s 0.31434
|
|
5.1 2.00000 -0.77631 1 1 pz 0.34426 3 1 py -0.48158 3 1 pz 0.48851 7 1 s -0.59481
|
|
7 3 s 0.27866
|
|
6.1 2.00000 -0.45572 1 2 s -0.28983 1 1 pz 0.72539 3 1 pz -0.63348 7 1 s 0.40172
|
|
7.1 0.50001 0.00566 1 4 s 0.30646 1 5 s 0.81678 3 4 s 0.60807 3 5 s 1.01545
|
|
3 3 py 0.60222 3 4 py 0.59204 3 4 pz -0.60969 7 3 s -1.25502
|
|
7 4 s -1.53044
|
|
1.2 1.94510 -0.60189 1 1 px 0.51982 3 1 px 0.61715
|
|
2.2 0.10712 0.07897 1 1 px 0.92765 3 1 px -0.66299
|
|
1.3 2.00000 -11.33752 3 1 s 1.00101
|
|
2.3 2.00000 -1.10366 1 1 py 0.27148 3 2 s 0.91848 7 1 s 0.31928
|
|
3.3 2.00000 -0.75460 1 1 py -0.59139 3 1 py 0.41719 3 1 pz 0.72733
|
|
4.3 2.00000 -0.66001 3 4 s 0.31536 3 1 py 0.62493 3 1 pz -0.53533 7 1 s 0.72871
|
|
7 3 s -0.44184
|
|
1.4 1.44731 -0.33370 3 1 px 0.87779
|
|
1.5 2.00000 -15.62946 1 1 s 0.99934
|
|
2.5 2.00000 -11.33630 3 1 s 1.00057
|
|
3.5 2.00000 -1.26676 1 2 s 0.78483 3 2 s 0.45916 7 3 s -0.28534
|
|
4.5 2.00000 -0.72340 3 2 s 0.45707 3 4 s 0.31585 3 1 py 0.54438 7 1 s 0.81156
|
|
7 3 s -0.32588
|
|
5.5 2.00000 -0.54110 1 2 s -0.37589 1 5 s -0.57836 1 1 pz 0.82066 3 2 s 0.35203
|
|
3 5 s 0.70212
|
|
1.6 1.90036 -0.46700 1 1 px 0.72071 3 1 px 0.48034
|
|
2.6 0.03747 0.35752 1 1 px -0.87105 3 1 px 1.03691
|
|
1.7 2.00000 -11.33629 3 1 s 1.00028
|
|
2.7 2.00000 -0.93518 1 1 py 0.49364 1 3 py -0.29127 3 2 s 0.73273 3 5 s 0.26905
|
|
3 1 pz -0.36446 7 1 s 0.42579 7 3 s -0.52869
|
|
3.7 2.00000 -0.59608 1 1 py -0.50457 3 5 s 0.28032 3 1 py 0.71258 7 1 s 0.74548
|
|
7 3 s -0.27471
|
|
1.8 0.06263 0.10996 3 1 px 1.15172
|
|
|
|
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
|
|
=============================
|
|
|
|
0 20 2 20 0 0.93768247
|
|
0 22 2 00 0 -0.15746381
|
|
0 20 0 20 2 -0.14871276
|
|
0 2a b a0 b 0.09427566
|
|
0 2b a b0 a 0.09427566
|
|
0 2a b b0 a -0.07806089
|
|
0 2b a a0 b -0.07806089
|
|
0 ba 2 ab 0 -0.07065593
|
|
0 ab 2 ba 0 -0.07065593
|
|
0 a0 b 2a b 0.06084288
|
|
0 b0 a 2b a 0.06084288
|
|
0 aa 2 bb 0 0.05419330
|
|
0 bb 2 aa 0 0.05419330
|
|
0 02 2 20 0 -0.05268410
|
|
|
|
Energy: -262.84708631
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
b 20 a 20 0 0.67120535
|
|
a 20 b 20 0 -0.67120535
|
|
a 22 b 00 0 0.10081569
|
|
b 22 a 00 0 -0.10081569
|
|
b aa b 20 0 -0.08470975
|
|
a bb a 20 0 -0.08470975
|
|
b 2a 0 b0 a -0.05127031
|
|
a 2b 0 a0 b -0.05127031
|
|
b 20 b aa 0 0.05000617
|
|
a 20 a bb 0 0.05000617
|
|
|
|
Energy: -262.59985987
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 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 * 48.21 5.21 42.87 0.01
|
|
REAL TIME * 53.88 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: 70 conf 85 CSFs
|
|
N elec internal: 32295 conf 84094 CSFs
|
|
N-1 el internal: 25298 conf 92050 CSFs
|
|
N-2 el internal: 7973 conf 36454 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
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: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.00 sec, npass= 1 Memory used: 3.51 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.84708631
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.40D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 92050
|
|
|
|
Number of internal configurations: 11645
|
|
Number of singly external configurations: 3360182
|
|
Number of doubly external configurations: 2693476
|
|
Total number of contracted configurations: 6065303
|
|
Total number of uncontracted configurations: 286425428
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97482439
|
|
Zeroth-order valence energy: -20.82570716
|
|
Zeroth-order total energy: -133.71848718
|
|
First-order energy: -129.12859914
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10142257 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 826886 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 1.07502649 -0.02250795 -262.86959426 -0.02250795 -0.89198258 0.75D-01 0.17D+00 5.39
|
|
2 1 1 1.24377819 -0.94953384 -263.79662015 -0.92702589 0.00465656 0.41D-03 0.47D-03 8.17
|
|
3 1 1 1.23589771 -0.94906208 -263.79614840 0.00047175 -0.00111275 0.62D-05 0.31D-05 10.97
|
|
4 1 1 1.23635202 -0.94921477 -263.79630108 -0.00015268 0.00007809 0.80D-07 0.50D-07 13.76
|
|
5 1 1 1.23632368 -0.94920648 -263.79629279 0.00000829 -0.00001063 0.13D-08 0.69D-09 16.53
|
|
6 1 1 1.23632734 -0.94920756 -263.79629388 -0.00000109 0.00000100 0.21D-10 0.12D-10 19.29
|
|
7 1 1 1.23632698 -0.94920745 -263.79629377 0.00000011 -0.00000013 0.39D-12 0.20D-12 22.06
|
|
8 1 1 1.23632703 -0.94920747 -263.79629378 -0.00000001 0.00000001 0.68D-14 0.36D-14 24.83
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.23632703 -0.87830936 -263.72539567
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00572800 0.00273375
|
|
Space S -0.17524493 0.07000690
|
|
Space P -0.69733643 0.16358638
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.2%
|
|
S 17.6% 8.5%
|
|
P 0.2% 47.9% 1.6%
|
|
|
|
Initialization: 12.0%
|
|
Other: 4.0%
|
|
|
|
Total CPU: 24.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00273375 gnorms= 0.07000690 gnormp= 0.16358638 gnorm= 1.23632703
|
|
ecorri= -0.00572800 ecorrs= -0.17524493 ecorrp= -0.69733643 ecorr= -0.94920747
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222222220220 0.9376825
|
|
222202/222\222/022\ 0.1723368
|
|
2222022222222200220 -0.1574635
|
|
2222020222022220222 -0.1487129
|
|
22220/0222\2222/22\ 0.1011952
|
|
22220//2222222\\220 0.0938656
|
|
22220/\2222222/\220 0.0871184
|
|
2222002222222220220 -0.0526842
|
|
|
|
|
|
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 0.00273375 -0.00572800 0.93682673
|
|
Singles 0.07000690 -0.17524493 -0.37878178
|
|
Pairs 0.16358638 -0.69733643 -1.50725241
|
|
Total 1.23632703 -0.87830936 -0.94920747
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84708631
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.32333184
|
|
One electron energy -769.34493930
|
|
Two electron energy 296.46660114
|
|
Virial quotient -1.00179613
|
|
Correlation energy -0.94920747
|
|
!RSPT2 STATE 1.1 Energy -263.796293780788
|
|
|
|
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> -263.628637268690
|
|
|
|
Correlation energy -0.96625257
|
|
!RSPT3 STATE 1.1 Energy -263.813338880923
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 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 * 259.58 211.36 5.21 42.87 0.01
|
|
REAL TIME * 267.57 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: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 29 conf 51 CSFs
|
|
N elec internal: 22965 conf 66880 CSFs
|
|
N-1 el internal: 14708 conf 78298 CSFs
|
|
N-2 el internal: 3687 conf 32033 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 343 ( 58 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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.59985987
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-03
|
|
Number of N-2 electron functions: 360
|
|
Number of N-1 electron functions: 78298
|
|
|
|
Number of internal configurations: 10091
|
|
Number of singly external configurations: 2714912
|
|
Number of doubly external configurations: 2685207
|
|
Total number of contracted configurations: 5410210
|
|
Total number of uncontracted configurations: 252061992
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97482439
|
|
Zeroth-order valence energy: -24.71862964
|
|
Zeroth-order total energy: -137.61140966
|
|
First-order energy: -124.98845021
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7475311 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 965261 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 1.07421287 -0.02226386 -262.62212373 -0.02226386 -0.84015123 0.74D-01 0.15D+00 2.15
|
|
2 1 1 1.23235689 -0.92659727 -263.52645714 -0.90433341 -0.00129015 0.15D-03 0.23D-03 4.49
|
|
3 1 1 1.23790621 -0.92928942 -263.52914929 -0.00269215 -0.00053922 0.24D-05 0.76D-06 6.83
|
|
4 1 1 1.23819747 -0.92938261 -263.52924247 -0.00009318 -0.00002002 0.31D-07 0.20D-07 9.16
|
|
5 1 1 1.23821474 -0.92938787 -263.52924774 -0.00000526 -0.00000371 0.12D-08 0.31D-09 11.50
|
|
6 1 1 1.23821672 -0.92938846 -263.52924832 -0.00000058 -0.00000028 0.27D-10 0.14D-10 13.83
|
|
7 1 1 1.23821700 -0.92938854 -263.52924840 -0.00000008 -0.00000004 0.12D-11 0.33D-12 16.16
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23821700 -0.85792344 -263.45778330
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00798753 0.00382005
|
|
Space S -0.18049058 0.07527057
|
|
Space P -0.66944533 0.15912639
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.5%
|
|
S 17.8% 11.9%
|
|
P 0.2% 52.4% 2.0%
|
|
|
|
Initialization: 2.0%
|
|
Other: 4.1%
|
|
|
|
Total CPU: 16.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00382005 gnorms= 0.07527057 gnormp= 0.15912639 gnorm= 1.23821700
|
|
ecorri= -0.00798753 ecorrs= -0.18049058 ecorrp= -0.66944533 ecorr= -0.92938854
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/20222\22220220 0.9492277
|
|
2222/22222\22200220 -0.1425747
|
|
2222/\/222\22220220 -0.1218334
|
|
2222/2\2220222/022\ 0.0993440
|
|
2222/20222/222\\220 -0.0866129
|
|
2222//\222\22220220 -0.0824213
|
|
2222///222\222\\220 0.0740380
|
|
2222/02222\22220220 -0.0685636
|
|
2222/\02222222/022\ 0.0665127
|
|
2222//\222\222/\220 0.0654060
|
|
2222/\/222/222\\220 0.0590413
|
|
2222/\022202222/22\ 0.0528776
|
|
|
|
|
|
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 0.00382005 -0.00798753 0.91208271
|
|
Singles 0.07527057 -0.18049057 -0.39105091
|
|
Pairs 0.15912639 -0.66944530 -1.45042034
|
|
Total 1.23821700 -0.85792340 -0.92938854
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.59985987
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.86467974
|
|
One electron energy -763.93964809
|
|
Two electron energy 291.32835531
|
|
Virial quotient -1.00252818
|
|
Correlation energy -0.92938854
|
|
!RSPT2 STATE 1.4 Energy -263.529248404505
|
|
|
|
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> -263.366877843483
|
|
|
|
Correlation energy -0.94973472
|
|
!RSPT3 STATE 1.4 Energy -263.549594587258
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 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 * 406.60 147.03 211.36 5.21 42.87 0.01
|
|
REAL TIME * 416.29 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: 70 conf 85 CSFs
|
|
N elec internal: 32295 conf 84094 CSFs
|
|
N-1 el internal: 25298 conf 92050 CSFs
|
|
N-2 el internal: 7973 conf 36454 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
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: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 343 ( 58 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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.84708631
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.40D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 92050
|
|
|
|
Number of internal configurations: 11645
|
|
Number of singly external configurations: 3360182
|
|
Number of doubly external configurations: 2693476
|
|
Total number of contracted configurations: 6065303
|
|
Total number of uncontracted configurations: 286425428
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97482439
|
|
Zeroth-order valence energy: -13.44487716
|
|
Zeroth-order total energy: -126.33765718
|
|
First-order energy: -136.50942913
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10142257 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 826886 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 1.06915588 -0.02074676 -262.86783308 -0.02074676 -0.88551348 0.69D-01 0.17D+00 2.85
|
|
2 1 1 1.23797892 -0.94207392 -263.78916024 -0.92132716 0.00422407 0.29D-03 0.43D-03 5.65
|
|
3 1 1 1.23022690 -0.94147576 -263.78856208 0.00059816 -0.00100784 0.42D-05 0.23D-05 8.45
|
|
4 1 1 1.23064214 -0.94161347 -263.78869979 -0.00013771 0.00006593 0.38D-07 0.34D-07 11.24
|
|
5 1 1 1.23061928 -0.94160677 -263.78869309 0.00000670 -0.00000877 0.61D-09 0.38D-09 14.03
|
|
6 1 1 1.23062191 -0.94160755 -263.78869386 -0.00000077 0.00000077 0.79D-11 0.65D-11 16.82
|
|
7 1 1 1.23062170 -0.94160748 -263.78869379 0.00000007 -0.00000009 0.14D-12 0.95D-13 19.62
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23062170 -0.87242097 -263.71950728
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00556690 0.00255665
|
|
Space S -0.17055675 0.06515581
|
|
Space P -0.69629732 0.16290923
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.4%
|
|
S 19.4% 9.1%
|
|
P 0.2% 52.3% 1.8%
|
|
|
|
Initialization: 2.3%
|
|
Other: 4.4%
|
|
|
|
Total CPU: 19.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00255665 gnorms= 0.06515581 gnormp= 0.16290923 gnorm= 1.23062170
|
|
ecorri= -0.00556690 ecorrs= -0.17055675 ecorrp= -0.69629732 ecorr= -0.94160748
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222222220220 0.9376825
|
|
222202/222\222/022\ 0.1723368
|
|
2222022222222200220 -0.1574635
|
|
2222020222022220222 -0.1487129
|
|
22220/0222\2222/22\ 0.1011952
|
|
22220//2222222\\220 0.0938656
|
|
22220/\2222222/\220 0.0871184
|
|
2222002222222220220 -0.0526842
|
|
|
|
|
|
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 0.00255665 -0.00556690 0.92959074
|
|
Singles 0.06515581 -0.17055676 -0.36816519
|
|
Pairs 0.16290923 -0.69629732 -1.50303302
|
|
Total 1.23062170 -0.87242098 -0.94160748
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84708631
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.36707965
|
|
One electron energy -769.48273230
|
|
Two electron energy 296.61199413
|
|
Virial quotient -1.00160086
|
|
Correlation energy -0.94160748
|
|
!RSPT2 STATE 1.1 Energy -263.788693792975
|
|
|
|
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> -263.632270115819
|
|
|
|
Correlation energy -0.96626425
|
|
!RSPT3 STATE 1.1 Energy -263.813350564436
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 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 * 613.23 206.63 147.03 211.36 5.21 42.87 0.01
|
|
REAL TIME * 624.80 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: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 29 conf 51 CSFs
|
|
N elec internal: 22965 conf 66880 CSFs
|
|
N-1 el internal: 14708 conf 78298 CSFs
|
|
N-2 el internal: 3687 conf 32033 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 343 ( 58 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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.59985987
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-03
|
|
Number of N-2 electron functions: 360
|
|
Number of N-1 electron functions: 78298
|
|
|
|
Number of internal configurations: 10091
|
|
Number of singly external configurations: 2714912
|
|
Number of doubly external configurations: 2685207
|
|
Total number of contracted configurations: 5410210
|
|
Total number of uncontracted configurations: 252061992
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97482439
|
|
Zeroth-order valence energy: -17.54604128
|
|
Zeroth-order total energy: -130.43882130
|
|
First-order energy: -132.16103857
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7475311 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 965261 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 1.06633268 -0.01989980 -262.61975967 -0.01989980 -0.83071083 0.66D-01 0.15D+00 2.16
|
|
2 1 1 1.22197024 -0.91373873 -263.51359859 -0.89383892 -0.00116708 0.11D-03 0.20D-03 4.50
|
|
3 1 1 1.22732177 -0.91628212 -263.51614199 -0.00254340 -0.00048382 0.12D-05 0.51D-06 6.85
|
|
4 1 1 1.22757397 -0.91636205 -263.51622191 -0.00007992 -0.00001653 0.71D-08 0.73D-08 9.20
|
|
5 1 1 1.22758500 -0.91636540 -263.51622527 -0.00000335 -0.00000282 0.14D-09 0.60D-10 11.53
|
|
6 1 1 1.22758598 -0.91636568 -263.51622555 -0.00000028 -0.00000018 0.15D-11 0.12D-11 13.86
|
|
7 1 1 1.22758606 -0.91636571 -263.51622557 -0.00000002 -0.00000002 0.36D-13 0.16D-13 16.18
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22758606 -0.84808989 -263.44794975
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00769793 0.00349690
|
|
Space S -0.17361328 0.06721528
|
|
Space P -0.66677867 0.15687388
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.5%
|
|
S 17.9% 11.9%
|
|
P 0.1% 52.2% 2.0%
|
|
|
|
Initialization: 2.2%
|
|
Other: 4.1%
|
|
|
|
Total CPU: 16.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00349690 gnorms= 0.06721528 gnormp= 0.15687388 gnorm= 1.22758606
|
|
ecorri= -0.00769793 ecorrs= -0.17361328 ecorrp= -0.66677867 ecorr= -0.91636571
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/20222\22220220 0.9492277
|
|
2222/22222\22200220 -0.1425747
|
|
2222/\/222\22220220 -0.1218334
|
|
2222/2\2220222/022\ 0.0993440
|
|
2222/20222/222\\220 -0.0866129
|
|
2222//\222\22220220 -0.0824213
|
|
2222///222\222\\220 0.0740380
|
|
2222/02222\22220220 -0.0685636
|
|
2222/\02222222/022\ 0.0665127
|
|
2222//\222\222/\220 0.0654060
|
|
2222/\/222/222\\220 0.0590413
|
|
2222/\022202222/22\ 0.0528776
|
|
|
|
|
|
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 0.00349690 -0.00769793 0.89973037
|
|
Singles 0.06721528 -0.17361328 -0.37518018
|
|
Pairs 0.15687388 -0.66677865 -1.44091589
|
|
Total 1.22758606 -0.84808986 -0.91636571
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.59985987
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.81547635
|
|
One electron energy -763.82537644
|
|
Two electron energy 291.22710649
|
|
Virial quotient -1.00266632
|
|
Correlation energy -0.91636571
|
|
!RSPT2 STATE 1.4 Energy -263.516225574257
|
|
|
|
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> -263.371749236255
|
|
|
|
Correlation energy -0.94756064
|
|
!RSPT3 STATE 1.4 Energy -263.547420504201
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 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 * 760.24 147.01 206.63 147.03 211.36 5.21 42.87 0.01
|
|
REAL TIME * 773.50 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.547420504201
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.54742050 -263.81335056 -263.54959459 -263.81333888 -262.59985987
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|