1322 lines
55 KiB
Plaintext
1322 lines
55 KiB
Plaintext
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Working directory : /state/partition1/1195578/molpro.xZr9vLgf56/
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Global scratch directory : /state/partition1/1195578/molpro.xZr9vLgf56/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195578/molpro.xZr9vLgf56/
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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(10,8)/aug-cc-pVTZ 1Ag,1B1g calculation
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memory,2000,m
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file,2,pyrazine_sa2cas8_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,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,42,4,0
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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= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B1g calculation
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64 bit serial version DATE: 18-Jan-22 TIME: 16:43:52
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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_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) = -262.84845692 -262.58535520
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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 * 0.12 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: 12.87 SEC, REAL TIME: 15.38 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.30 SEC, REAL TIME: 5.36 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 * 48.22 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=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 136 (388 determinants, 3136 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: 2003
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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 -262.71690606 -262.71690606 0.00000000 0.00000006 0.00000001 0.00000000 0.84E-07 4.12
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.28E-10)
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Final energy: -262.71690606
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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 0.99879
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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 0.66031 3 2 s 0.59530
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4.1 2.00000 0.00000 1 2 s -0.45627 3 2 s 0.59531 3 1 py 0.38423 3 1 pz 0.49533
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7 1 s 0.33747
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5.1 2.00000 0.00000 3 1 py -0.39849 3 1 pz 0.67647 7 1 s -0.66960 7 3 s 0.29649
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6.1 1.00000 0.00000 1 2 s -0.38443 1 1 pz 0.79933 3 1 pz -0.38782
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1.2 1.00000 0.00000 1 1 px 0.54254 3 1 px 0.60570
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2.2 1.00000 0.00000 1 1 px 0.86386 3 1 px -0.67208
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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 0.29682 3 2 s 0.90407 7 1 s 0.32309
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3.3 2.00000 0.00000 1 1 py -0.60794 3 1 py 0.42401 3 1 pz 0.69523
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4.3 2.00000 0.00000 3 4 s 0.31374 3 1 py 0.58882 3 1 pz -0.55503 7 1 s 0.72958
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7 3 s -0.41709
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1.4 1.00000 0.00000 3 1 px 0.87187
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1.5 2.00000 0.00000 1 1 s 0.99935
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2.5 2.00000 0.00000 3 1 s 1.00059
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3.5 2.00000 0.00000 1 2 s 0.79369 3 2 s 0.44767 7 3 s -0.28305
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4.5 2.00000 0.00000 1 2 s -0.25614 3 2 s 0.46099 3 4 s 0.32256 3 1 py 0.51600
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7 1 s 0.81811 7 3 s -0.32881
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5.5 1.00000 0.00000 1 2 s -0.36643 1 5 s -0.57919 1 1 pz 0.83677 3 2 s 0.31426
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3 4 s -0.27080 3 5 s 0.68684
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1.6 1.00000 0.00000 1 1 px 0.74670 3 1 px 0.45475
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2.6 1.00000 0.00000 1 1 px -0.75404 3 1 px 1.06775
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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 0.51726 1 3 py -0.30027 3 2 s 0.70990 3 5 s 0.27888
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3 1 pz -0.35550 7 1 s 0.41210 7 3 s -0.54176
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3.7 2.00000 0.00000 1 1 py -0.50829 3 5 s 0.30214 3 1 py 0.68346 7 1 s 0.75644
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7 3 s -0.27692
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1.8 1.00000 0.00000 3 1 px 1.00942
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 20 0 0.92986725
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2 22 2 2 00 0 -0.16102398
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2 20 0 2 20 2 -0.14818186
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2 2a b 2 a0 b 0.09484778
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2 2b a 2 b0 a 0.09484778
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2 2a b 2 b0 a -0.08003647
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2 2b a 2 a0 b -0.08003647
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2 ba 2 2 ab 0 -0.06724899
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2 ab 2 2 ba 0 -0.06724899
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2 ba 2 2 20 0 0.06209318
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2 ab 2 2 20 0 -0.06209318
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2 b0 a 2 2b a 0.06116334
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2 a0 b 2 2a b 0.06116334
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2 bb 2 2 aa 0 0.05268896
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2 aa 2 2 bb 0 0.05268896
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Energy: -262.84845692
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CI Coefficients of symmetry 4
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=============================
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2 20 2 a 20 b 0.58655176
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2 20 2 b 20 a -0.58655176
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a 2b 2 2 a0 b -0.15353567
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b 2a 2 2 b0 a -0.15353567
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a 2a 2 2 b0 b 0.14579369
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b 2b 2 2 a0 a 0.14579369
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a 22 b 2 20 0 0.14300839
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b 22 a 2 20 0 -0.14300839
|
|
b 20 a 2 20 2 0.13465384
|
|
a 20 b 2 20 2 -0.13465384
|
|
2 2a b a 2b 0 0.11082326
|
|
2 2b a b 2a 0 0.11082326
|
|
2 2b b a 2a 0 -0.07260972
|
|
2 2a a b 2b 0 -0.07260972
|
|
2 ab 2 b 20 a -0.06741050
|
|
2 ba 2 a 20 b -0.06741050
|
|
2 aa 2 b 20 b 0.06634562
|
|
2 bb 2 a 20 a 0.06634562
|
|
2 20 2 b ab a 0.06474951
|
|
2 20 2 a ba b 0.06474951
|
|
2 22 0 a 20 b -0.06297994
|
|
2 22 0 b 20 a 0.06297994
|
|
2 20 2 b aa b -0.05708635
|
|
2 20 2 a bb a -0.05708635
|
|
a b2 2 2 a0 b 0.05479068
|
|
b a2 2 2 b0 a 0.05479068
|
|
|
|
Energy: -262.58535520
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.848456916757
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.67812453
|
|
One electron energy -769.36786777
|
|
Two electron energy 297.43736647
|
|
Virial ratio 2.00064845
|
|
|
|
!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 -262.585355204470
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.66199432
|
|
One electron energy -768.87687202
|
|
Two electron energy 297.20947244
|
|
Virial ratio 1.99970822
|
|
|
|
!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 -15.61047 1 1 s 0.99879
|
|
2.1 2.00000 -11.26214 3 1 s 1.00056
|
|
3.1 2.00000 -1.30826 1 2 s 0.66031 3 2 s 0.59530
|
|
4.1 2.00000 -0.88671 1 2 s -0.45627 3 2 s 0.59531 3 1 py 0.38423 3 1 pz 0.49533
|
|
7 1 s 0.33747
|
|
5.1 2.00000 -0.68660 3 1 py -0.39849 3 1 pz 0.67647 7 1 s -0.66960 7 3 s 0.29649
|
|
6.1 1.89584 -0.42080 1 2 s -0.38443 1 1 pz 0.79933 3 1 pz -0.38782
|
|
1.2 1.94454 -0.56962 1 1 px 0.54461 3 1 px 0.60408
|
|
2.2 0.22370 0.07235 1 1 px 0.86255 3 1 px -0.67354
|
|
1.3 2.00000 -11.26219 3 1 s 1.00101
|
|
2.3 2.00000 -1.04454 1 1 py 0.29682 3 2 s 0.90407 7 1 s 0.32309
|
|
3.3 2.00000 -0.70242 1 1 py -0.60794 3 1 py 0.42401 3 1 pz 0.69523
|
|
4.3 2.00000 -0.59992 3 4 s 0.31374 3 1 py 0.58882 3 1 pz -0.55503 7 1 s 0.72958
|
|
7 3 s -0.41709
|
|
1.4 1.86087 -0.34196 3 1 px 0.87187
|
|
1.5 2.00000 -15.61047 1 1 s 0.99935
|
|
2.5 2.00000 -11.26097 3 1 s 1.00059
|
|
3.5 2.00000 -1.22275 1 2 s 0.79369 3 2 s 0.44767 7 3 s -0.28305
|
|
4.5 2.00000 -0.66686 1 2 s -0.25614 3 2 s 0.46099 3 4 s 0.32256 3 1 py 0.51600
|
|
7 1 s 0.81811 7 3 s -0.32881
|
|
5.5 1.59934 -0.44476 1 2 s -0.36643 1 5 s -0.57919 1 1 pz 0.83677 3 2 s 0.31426
|
|
3 4 s -0.27080 3 5 s 0.68684
|
|
1.6 1.87043 -0.44061 1 1 px 0.74309 3 1 px 0.45984
|
|
2.6 0.07522 0.35060 1 1 px -0.75759 3 1 px 1.06556
|
|
1.7 2.00000 -11.26098 3 1 s 1.00030
|
|
2.7 2.00000 -0.88786 1 1 py 0.51726 1 3 py -0.30027 3 2 s 0.70990 3 5 s 0.27888
|
|
3 1 pz -0.35550 7 1 s 0.41210 7 3 s -0.54176
|
|
3.7 2.00000 -0.54539 1 1 py -0.50829 3 5 s 0.30214 3 1 py 0.68346 7 1 s 0.75644
|
|
7 3 s -0.27692
|
|
1.8 0.53006 0.06400 3 1 px 1.00942
|
|
|
|
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 0.92996501
|
|
2 22 2 2 00 0 -0.16102398
|
|
2 20 0 2 20 2 -0.14830667
|
|
2 2b a 2 b0 a 0.09479953
|
|
2 2a b 2 a0 b 0.09479953
|
|
2 2a b 2 b0 a -0.08004825
|
|
2 2b a 2 a0 b -0.08004825
|
|
2 ba 2 2 ab 0 -0.06742373
|
|
2 ab 2 2 ba 0 -0.06742373
|
|
2 ab 2 2 20 0 -0.06404309
|
|
2 ba 2 2 20 0 0.06404309
|
|
2 b0 a 2 2b a 0.06119382
|
|
2 a0 b 2 2a b 0.06119382
|
|
2 aa 2 2 bb 0 0.05268896
|
|
2 bb 2 2 aa 0 0.05268896
|
|
|
|
Energy: -262.84845692
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2 20 2 a 20 b 0.58635377
|
|
2 20 2 b 20 a -0.58635377
|
|
b 2a 2 2 b0 a -0.15361312
|
|
a 2b 2 2 a0 b -0.15361312
|
|
b 2b 2 2 a0 a 0.14586493
|
|
a 2a 2 2 b0 b 0.14586493
|
|
b 22 a 2 20 0 -0.14323605
|
|
a 22 b 2 20 0 0.14323605
|
|
b 20 a 2 20 2 0.13483522
|
|
a 20 b 2 20 2 -0.13483522
|
|
2 2a b a 2b 0 0.11069016
|
|
2 2b a b 2a 0 0.11069016
|
|
2 2b b a 2a 0 -0.07258250
|
|
2 2a a b 2b 0 -0.07258250
|
|
2 20 2 b ab a 0.06758521
|
|
2 20 2 a ba b 0.06758521
|
|
2 bb 2 a 20 a 0.06630126
|
|
2 aa 2 b 20 b 0.06630126
|
|
2 ba 2 a 20 b -0.06603927
|
|
2 ab 2 b 20 a -0.06603927
|
|
2 22 0 a 20 b -0.06302400
|
|
2 22 0 b 20 a 0.06302400
|
|
2 20 2 b aa b -0.05711014
|
|
2 20 2 a bb a -0.05711014
|
|
a b2 2 2 a0 b 0.05436164
|
|
b a2 2 2 b0 a 0.05436164
|
|
|
|
Energy: -262.58535520
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 50.22 7.22 42.87 0.01
|
|
REAL TIME * 55.98 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: 1.97 sec, npass= 1 Memory used: 3.17 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.84845692
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.23D-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= 0.93D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97395907
|
|
Zeroth-order valence energy: -21.53025216
|
|
Zeroth-order total energy: -134.42216685
|
|
First-order energy: -128.42629007
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.17 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 1.06732752 -0.02019826 -262.86865517 -0.02019826 -0.87572675 0.67D-01 0.17D+00 4.04
|
|
2 1 1 1.23613781 -0.94539247 -263.79384938 -0.92519421 0.00178005 0.25D-03 0.16D-03 7.12
|
|
3 1 1 1.23527829 -0.94606699 -263.79452391 -0.00067453 -0.00068852 0.33D-05 0.54D-06 10.22
|
|
4 1 1 1.23539991 -0.94611053 -263.79456745 -0.00004354 0.00001956 0.51D-07 0.11D-07 13.29
|
|
5 1 1 1.23539710 -0.94610978 -263.79456670 0.00000075 -0.00000554 0.13D-08 0.13D-09 16.35
|
|
6 1 1 1.23539794 -0.94611003 -263.79456695 -0.00000025 0.00000030 0.39D-10 0.38D-11 19.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23539794 -0.87549065 -263.72394757
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00414537 0.00185665
|
|
Space S -0.16517968 0.06581678
|
|
Space P -0.70616560 0.16772451
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 15.2% 10.0%
|
|
P 0.3% 51.4% 1.3%
|
|
|
|
Initialization: 15.0%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 19.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00185665 gnorms= 0.06581678 gnormp= 0.16772451 gnorm= 1.23539794
|
|
ecorri= -0.00414537 ecorrs= -0.16517968 ecorrp= -0.70616560 ecorr= -0.94611003
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9299650
|
|
22222/222\222/022\ 0.1748483
|
|
222222222222200220 -0.1610229
|
|
222220222022220222 -0.1483076
|
|
2222/0222\2222/22\ 0.1023391
|
|
2222//2222222\\220 0.0912607
|
|
2222/\222222220220 -0.0905700
|
|
2222/\2222222/\220 0.0821583
|
|
2222202222222/\220 0.0562283
|
|
|
|
|
|
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 0.00185665 -0.00414537 0.93715044
|
|
Singles 0.06581678 -0.16517962 -0.35700695
|
|
Pairs 0.16772451 -0.70616557 -1.52625353
|
|
Total 1.23539794 -0.87549056 -0.94611003
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84845692
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.16670381
|
|
One electron energy -768.86872187
|
|
Two electron energy 295.99211054
|
|
Virial quotient -1.00238580
|
|
Correlation energy -0.94611003
|
|
!RSPT2 STATE 1.1 Energy -263.794566951157
|
|
|
|
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> -263.629127043518
|
|
|
|
Correlation energy -0.96443818
|
|
!RSPT3 STATE 1.1 Energy -263.812895101265
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 214.02 163.80 7.22 42.87 0.01
|
|
REAL TIME * 222.06 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 80 conf 136 CSFs
|
|
N elec internal: 20234 conf 46526 CSFs
|
|
N-1 el internal: 25052 conf 112688 CSFs
|
|
N-2 el internal: 9874 conf 81485 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.58535520
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.26D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 112688
|
|
|
|
Number of internal configurations: 5666
|
|
Number of singly external configurations: 4434739
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 6866535
|
|
Total number of uncontracted configurations: 628909462
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.95D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97395907
|
|
Zeroth-order valence energy: -20.78804280
|
|
Zeroth-order total energy: -133.67995749
|
|
First-order energy: -128.90539772
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6773008 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 646465 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 1.09293169 -0.02787951 -262.61323471 -0.02787951 -0.90577841 0.93D-01 0.17D+00 1.46
|
|
2 1 1 1.26542777 -0.98508766 -263.57044287 -0.95720815 0.00253277 0.45D-03 0.15D-03 4.43
|
|
3 1 1 1.26550358 -0.98617530 -263.57153051 -0.00108764 -0.00086934 0.13D-04 0.65D-06 7.40
|
|
4 1 1 1.26559912 -0.98621652 -263.57157172 -0.00004121 0.00002835 0.52D-06 0.21D-07 10.37
|
|
5 1 1 1.26562077 -0.98622341 -263.57157862 -0.00000690 -0.00001173 0.12D-06 0.48D-09 13.34
|
|
6 1 1 1.26562178 -0.98622374 -263.57157895 -0.00000033 0.00000073 0.27D-07 0.85D-10 16.30
|
|
7 1 1 1.26562392 -0.98622439 -263.57157960 -0.00000065 -0.00000040 0.12D-07 0.18D-10 19.25
|
|
8 1 1 1.26562437 -0.98622453 -263.57157973 -0.00000014 0.00000002 0.51D-08 0.84D-11 22.22
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.26562437 -0.90653722 -263.49189242
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00426349 0.00254677
|
|
Space S -0.19297217 0.09047533
|
|
Space P -0.70930157 0.17260227
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 17.0% 12.2%
|
|
P 0.2% 60.5% 1.6%
|
|
|
|
Initialization: 1.7%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 22.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00254677 gnorms= 0.09047533 gnormp= 0.17260227 gnorm= 1.26562437
|
|
ecorri= -0.00426349 ecorrs= -0.19297217 ecorrp= -0.70930157 ecorr= -0.98622453
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222/2022\ 0.8292295
|
|
222/2/2222222\022\ 0.2526456
|
|
222/22222\22220220 0.2025662
|
|
222/20222\22220222 -0.1906858
|
|
222/2\2222222/022\ -0.1613612
|
|
22222/222\22/2\220 0.1487977
|
|
22222/222/22\2\220 -0.1257166
|
|
222220222222/\/22\ 0.1246956
|
|
2222//222222\2022\ 0.1148370
|
|
222222222022/2022\ -0.0891295
|
|
222/\22222222/022\ 0.0810421
|
|
2222/\222222/2022\ 0.0657773
|
|
222202222222/2022\ -0.0640643
|
|
222220222022/2222\ -0.0634992
|
|
222//022222222\22\ -0.0597554
|
|
2222/0222\22/2\222 -0.0597383
|
|
222/2/22202222\22\ 0.0584442
|
|
222/\/222\22220222 0.0572254
|
|
222222222222/0022\ -0.0556135
|
|
222/22222/222\\220 -0.0506446
|
|
|
|
|
|
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 0.00254677 -0.00426349 0.97694796
|
|
Singles 0.09047533 -0.19297212 -0.41986994
|
|
Pairs 0.17260227 -0.70930156 -1.54330255
|
|
Total 1.26562437 -0.90653717 -0.98622453
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.58535520
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.30778619
|
|
One electron energy -768.42318378
|
|
Two electron energy 295.76955967
|
|
Virial quotient -1.00100184
|
|
Correlation energy -0.98622453
|
|
!RSPT2 STATE 1.4 Energy -263.571579733556
|
|
|
|
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> -263.359068985523
|
|
|
|
Correlation energy -0.97923101
|
|
!RSPT3 STATE 1.4 Energy -263.564586216634
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 374.74 160.72 163.80 7.22 42.87 0.01
|
|
REAL TIME * 385.28 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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.84845692
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.23D-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= 0.93D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97395907
|
|
Zeroth-order valence energy: -14.15817511
|
|
Zeroth-order total energy: -127.05008980
|
|
First-order energy: -135.79836712
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 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 1.06274286 -0.01882286 -262.86727978 -0.01882286 -0.86972879 0.63D-01 0.17D+00 1.54
|
|
2 1 1 1.23093178 -0.93816872 -263.78662563 -0.91934586 0.00152971 0.19D-03 0.15D-03 4.62
|
|
3 1 1 1.23008628 -0.93876032 -263.78721723 -0.00059160 -0.00062211 0.22D-05 0.41D-06 7.70
|
|
4 1 1 1.23019804 -0.93879939 -263.78725631 -0.00003907 0.00001399 0.22D-07 0.78D-08 10.81
|
|
5 1 1 1.23019563 -0.93879873 -263.78725564 0.00000066 -0.00000440 0.42D-09 0.62D-10 13.90
|
|
6 1 1 1.23019627 -0.93879892 -263.78725583 -0.00000019 0.00000017 0.77D-11 0.14D-11 16.98
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23019627 -0.86974003 -263.71819695
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00403650 0.00174805
|
|
Space S -0.16090964 0.06165646
|
|
Space P -0.70479389 0.16679176
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 17.4% 11.5%
|
|
P 0.3% 59.0% 1.5%
|
|
|
|
Initialization: 2.5%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 17.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00174805 gnorms= 0.06165646 gnormp= 0.16679176 gnorm= 1.23019627
|
|
ecorri= -0.00403650 ecorrs= -0.16090964 ecorrp= -0.70479389 ecorr= -0.93879892
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9299650
|
|
22222/222\222/022\ 0.1748483
|
|
222222222222200220 -0.1610229
|
|
222220222022220222 -0.1483076
|
|
2222/0222\2222/22\ 0.1023391
|
|
2222//2222222\\220 0.0912607
|
|
2222/\222222220220 -0.0905700
|
|
2222/\2222222/\220 0.0821583
|
|
2222202222222/\220 0.0562283
|
|
|
|
|
|
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 0.00174805 -0.00403650 0.93008484
|
|
Singles 0.06165646 -0.16090960 -0.34737225
|
|
Pairs 0.16679176 -0.70479387 -1.52151151
|
|
Total 1.23019627 -0.86973998 -0.93879892
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84845692
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.17510393
|
|
One electron energy -768.88666073
|
|
Two electron energy 296.01736052
|
|
Virial quotient -1.00232603
|
|
Correlation energy -0.93879892
|
|
!RSPT2 STATE 1.1 Energy -263.787255833156
|
|
|
|
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> -263.632158036459
|
|
|
|
Correlation energy -0.96410615
|
|
!RSPT3 STATE 1.1 Energy -263.812563065565
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 536.06 161.32 160.72 163.80 7.22 42.87 0.01
|
|
REAL TIME * 548.61 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 80 conf 136 CSFs
|
|
N elec internal: 20234 conf 46526 CSFs
|
|
N-1 el internal: 25052 conf 112688 CSFs
|
|
N-2 el internal: 9874 conf 81485 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.58535520
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.26D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 112688
|
|
|
|
Number of internal configurations: 5666
|
|
Number of singly external configurations: 4434739
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 6866535
|
|
Total number of uncontracted configurations: 628909462
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.95D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97395907
|
|
Zeroth-order valence energy: -13.76050968
|
|
Zeroth-order total energy: -126.65242437
|
|
First-order energy: -135.93293083
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6773008 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 646465 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 1.07431460 -0.02229438 -262.60764959 -0.02229438 -0.88486590 0.74D-01 0.17D+00 1.46
|
|
2 1 1 1.24357247 -0.95809011 -263.54344531 -0.93579573 0.00190228 0.24D-03 0.11D-03 4.44
|
|
3 1 1 1.24324401 -0.95879272 -263.54414793 -0.00070261 -0.00063045 0.31D-05 0.33D-06 7.40
|
|
4 1 1 1.24333872 -0.95882706 -263.54418226 -0.00003434 0.00001234 0.46D-07 0.63D-08 10.37
|
|
5 1 1 1.24334082 -0.95882777 -263.54418298 -0.00000071 -0.00000517 0.13D-08 0.56D-10 13.33
|
|
6 1 1 1.24334131 -0.95882792 -263.54418313 -0.00000015 0.00000017 0.42D-10 0.17D-11 16.28
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24334131 -0.88582553 -263.47118073
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00379721 0.00191242
|
|
Space S -0.17870952 0.07283716
|
|
Space P -0.70331880 0.16859173
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.6%
|
|
S 17.2% 11.9%
|
|
P 0.3% 58.8% 1.5%
|
|
|
|
Initialization: 2.3%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 16.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00191242 gnorms= 0.07283716 gnormp= 0.16859173 gnorm= 1.24334131
|
|
ecorri= -0.00379721 ecorrs= -0.17870952 ecorrp= -0.70331880 ecorr= -0.95882792
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222/2022\ 0.8292295
|
|
222/2/2222222\022\ 0.2526456
|
|
222/22222\22220220 0.2025662
|
|
222/20222\22220222 -0.1906858
|
|
222/2\2222222/022\ -0.1613612
|
|
22222/222\22/2\220 0.1487977
|
|
22222/222/22\2\220 -0.1257166
|
|
222220222222/\/22\ 0.1246956
|
|
2222//222222\2022\ 0.1148370
|
|
222222222022/2022\ -0.0891295
|
|
222/\22222222/022\ 0.0810421
|
|
2222/\222222/2022\ 0.0657773
|
|
222202222222/2022\ -0.0640643
|
|
222220222022/2222\ -0.0634992
|
|
222//022222222\22\ -0.0597554
|
|
2222/0222\22/2\222 -0.0597383
|
|
222/2/22202222\22\ 0.0584442
|
|
222/\/222\22220222 0.0572254
|
|
222222222222/0022\ -0.0556135
|
|
222/22222/222\\220 -0.0506446
|
|
|
|
|
|
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 0.00191242 -0.00379721 0.95060753
|
|
Singles 0.07283716 -0.17870945 -0.38687447
|
|
Pairs 0.16859173 -0.70331878 -1.52256098
|
|
Total 1.24334131 -0.88582544 -0.95882792
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.58535520
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.29362843
|
|
One electron energy -768.46073743
|
|
Two electron energy 295.83450992
|
|
Virial quotient -1.00095162
|
|
Correlation energy -0.95882792
|
|
!RSPT2 STATE 1.4 Energy -263.544183126081
|
|
|
|
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> -263.372023160910
|
|
|
|
Correlation energy -0.97809674
|
|
!RSPT3 STATE 1.4 Energy -263.563451945322
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 690.56 154.49 161.32 160.72 163.80 7.22 42.87 0.01
|
|
REAL TIME * 705.07 SEC
|
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DISK USED * 5.34 GB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -263.563451945322
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|
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RS3 RS3 RS3 RS3 MULTI
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-263.56345195 -263.81256307 -263.56458622 -263.81289510 -262.58535520
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**********************************************************************************************************************************
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Molpro calculation terminated
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