1277 lines
55 KiB
Plaintext
1277 lines
55 KiB
Plaintext
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Working directory : /state/partition1/1195599/molpro.X61BRh8KyD/
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Global scratch directory : /state/partition1/1195599/molpro.X61BRh8KyD/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195599/molpro.X61BRh8KyD/
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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(10,9)/aug-cc-pVTZ 1Ag,2Ag calculation adding 3s orbital
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memory,2000,m
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file,2,pyrazine_sa2cas9_avtz_ag.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,5,0,4,0,4,0,3,0
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wf,42,1,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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(10,9)/aug-cc-pVTZ 1Ag,2Ag calculation adding 3s orbit
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64 bit serial version DATE: 18-Jan-22 TIME: 17:19:08
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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_sa2cas9_avtz_ag.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) = -262.84818140 -262.60221274
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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 * 0.18 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: 12.92 SEC, REAL TIME: 15.40 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.37 SEC, REAL TIME: 5.41 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 * 43.11 42.99 0.01
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REAL TIME * 48.32 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: 9 ( 2 2 0 1 1 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: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 734 (2036 determinants, 15876 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 0.50000
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Number of orbital rotations: 1276 ( 14 closed/active, 904 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 5348
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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 10 32 0 -262.72519707 -262.72519707 -0.00000000 0.00002632 0.00000000 0.00000001 0.41E-08 3.04
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.64E-08)
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Final energy: -262.72519707
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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 0.99880
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2.1 2.00000 0.00000 3 1 s 1.00058
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3.1 2.00000 0.00000 1 2 s 0.65566 3 2 s 0.60416
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4.1 2.00000 0.00000 1 2 s -0.50192 3 2 s 0.59812 3 1 py 0.34641 3 1 pz 0.50105
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7 1 s 0.31162
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5.1 2.00000 0.00000 1 1 pz 0.26301 3 1 py -0.46773 3 1 pz 0.55213 7 1 s -0.63360
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7 3 s 0.29202
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6.1 1.00000 0.00000 1 2 s -0.32240 1 1 pz 0.77547 3 1 pz -0.55558 7 1 s 0.33559
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7.1 1.00000 0.00000 1 4 s 0.34109 1 5 s 0.90711 3 4 s 0.64836 3 5 s 1.03434
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3 3 py 0.67912 3 4 py 0.63013 3 4 pz -0.41209 7 3 s -1.40740
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7 4 s -1.55214
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1.2 1.00000 0.00000 1 1 px 0.52480 3 1 px 0.62637
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2.2 1.00000 0.00000 1 1 px 0.96106 3 1 px -0.63493
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1.3 2.00000 0.00000 3 1 s 1.00103
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2.3 2.00000 0.00000 1 1 py 0.29359 3 2 s 0.91224 7 1 s 0.31985
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3.3 2.00000 0.00000 1 1 py -0.61055 3 1 py 0.43725 3 1 pz 0.68887
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4.3 2.00000 0.00000 3 4 s 0.31210 3 1 py 0.59923 3 1 pz -0.57059 7 1 s 0.72635
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7 3 s -0.42872
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1.4 1.00000 0.00000 3 1 px 0.88322
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1.5 2.00000 0.00000 1 1 s 0.99936
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2.5 2.00000 0.00000 3 1 s 1.00061
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3.5 2.00000 0.00000 1 2 s 0.77072 3 2 s 0.47239 7 3 s -0.28053
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4.5 2.00000 0.00000 3 2 s 0.44717 3 4 s 0.33071 3 1 py 0.54397 7 1 s 0.80989
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7 3 s -0.32426
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5.5 1.00000 0.00000 1 2 s -0.42990 1 5 s -0.57951 1 1 pz 0.80772 3 2 s 0.33715
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3 4 s -0.25060 3 5 s 0.69605
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1.6 1.00000 0.00000 1 1 px 0.75203 3 1 px 0.45847
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2.6 1.00000 0.00000 1 1 px -0.86360 3 1 px 1.04502
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1.7 2.00000 0.00000 3 1 s 1.00033
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2.7 2.00000 0.00000 1 1 py 0.51754 1 3 py -0.29649 3 2 s 0.71948 3 5 s 0.26270
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3 1 pz -0.35852 7 1 s 0.40925 7 3 s -0.53663
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3.7 2.00000 0.00000 1 1 py -0.50553 3 5 s 0.28155 3 1 py 0.69953 7 1 s 0.75598
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7 3 s -0.28335
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1.8 1.00000 0.00000 3 1 px 1.17085
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CI Coefficients of symmetry 1
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=============================
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20 20 2 2 20 0 0.93442070 -0.00723393
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ba 20 2 2 20 0 -0.00509729 -0.64383318
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ab 20 2 2 20 0 0.00509729 0.64383318
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20 22 2 2 00 0 -0.16059240 -0.00053927
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20 20 0 2 20 2 -0.14782181 0.00195278
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2a 2b 2 b a0 0 0.00193937 0.12742772
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2b 2a 2 a b0 0 0.00193937 0.12742772
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ba 20 0 2 20 2 0.00062816 0.09405526
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ab 20 0 2 20 2 -0.00062816 -0.09405526
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2a 2a 2 b b0 0 -0.00207919 -0.09374914
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2b 2b 2 a a0 0 -0.00207919 -0.09374914
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20 2a b 2 a0 b 0.09306470 -0.00159442
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20 2b a 2 b0 a 0.09306470 -0.00159442
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ba 22 2 2 00 0 0.00077555 0.08146487
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ab 22 2 2 00 0 -0.00077555 -0.08146487
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20 2b a 2 a0 b -0.07758435 0.00040494
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20 2a b 2 b0 a -0.07758435 0.00040494
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20 ba 2 2 ab 0 -0.06959298 0.00057495
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20 ab 2 2 ba 0 -0.06959298 0.00057495
|
|
ba 2b a 2 b0 a -0.00045238 -0.06109657
|
|
ab 2a b 2 a0 b 0.00045238 0.06109657
|
|
20 a0 b 2 2a b 0.06063842 -0.00056102
|
|
20 b0 a 2 2b a 0.06063842 -0.00056102
|
|
ba 2a b 2 a0 b -0.00035630 -0.05449283
|
|
ab 2b a 2 b0 a 0.00035630 0.05449283
|
|
2a 20 b b 20 a -0.00147346 0.05370919
|
|
2b 20 a a 20 b -0.00147346 0.05370919
|
|
20 bb 2 2 aa 0 0.05364864 -0.00103643
|
|
20 aa 2 2 bb 0 0.05364864 -0.00103643
|
|
|
|
Energy: -262.84818140 -262.60221274
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.848181395630
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.18488011
|
|
One electron energy -770.54394570
|
|
Two electron energy 298.61371992
|
|
Virial ratio 1.99872068
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -262.602212735036
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 261.64799330
|
|
One electron energy -763.51649728
|
|
Two electron energy 291.83224016
|
|
Virial ratio 2.00364696
|
|
|
|
!MCSCF STATE 2.1 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 -15.65933 1 1 s 0.99880
|
|
2.1 2.00000 -11.32628 3 1 s 1.00058
|
|
3.1 2.00000 -1.36025 1 2 s 0.65566 3 2 s 0.60416
|
|
4.1 2.00000 -0.94598 1 2 s -0.50192 3 2 s 0.59812 3 1 py 0.34641 3 1 pz 0.50105
|
|
7 1 s 0.31162
|
|
5.1 2.00000 -0.76586 1 1 pz 0.26301 3 1 py -0.46773 3 1 pz 0.55213 7 1 s -0.63360
|
|
7 3 s 0.29202
|
|
6.1 1.53464 -0.40192 1 2 s -0.32220 1 1 pz 0.77548 3 1 pz -0.55569 7 1 s 0.33567
|
|
7.1 0.49998 0.00603 1 4 s 0.34157 1 5 s 0.90734 3 4 s 0.64804 3 5 s 1.03429
|
|
3 3 py 0.67901 3 4 py 0.63014 3 4 pz -0.41205 7 3 s -1.40714
|
|
7 4 s -1.55214
|
|
1.2 1.95471 -0.61598 1 1 px 0.53547 3 1 px 0.61926
|
|
2.2 0.13204 0.05805 1 1 px 0.95515 3 1 px -0.64186
|
|
1.3 2.00000 -11.32632 3 1 s 1.00103
|
|
2.3 2.00000 -1.09899 1 1 py 0.29359 3 2 s 0.91224 7 1 s 0.31985
|
|
3.3 2.00000 -0.75326 1 1 py -0.61055 3 1 py 0.43725 3 1 pz 0.68887
|
|
4.3 2.00000 -0.64989 3 4 s 0.31210 3 1 py 0.59923 3 1 pz -0.57059 7 1 s 0.72635
|
|
7 3 s -0.42872
|
|
1.4 1.90160 -0.39080 3 1 px 0.88322
|
|
1.5 2.00000 -15.65935 1 1 s 0.99936
|
|
2.5 2.00000 -11.32509 3 1 s 1.00061
|
|
3.5 2.00000 -1.27094 1 2 s 0.77072 3 2 s 0.47239 7 3 s -0.28053
|
|
4.5 2.00000 -0.71682 3 2 s 0.44717 3 4 s 0.33071 3 1 py 0.54397 7 1 s 0.80989
|
|
7 3 s -0.32426
|
|
5.5 1.96030 -0.52979 1 2 s -0.42990 1 5 s -0.57951 1 1 pz 0.80772 3 2 s 0.33715
|
|
3 4 s -0.25060 3 5 s 0.69605
|
|
1.6 1.87874 -0.47831 1 1 px 0.74696 3 1 px 0.46458
|
|
2.6 0.04385 0.34630 1 1 px -0.86798 3 1 px 1.04232
|
|
1.7 2.00000 -11.32509 3 1 s 1.00033
|
|
2.7 2.00000 -0.93795 1 1 py 0.51754 1 3 py -0.29649 3 2 s 0.71948 3 5 s 0.26270
|
|
3 1 pz -0.35852 7 1 s 0.40925 7 3 s -0.53663
|
|
3.7 2.00000 -0.59538 1 1 py -0.50553 3 5 s 0.28155 3 1 py 0.69953 7 1 s 0.75598
|
|
7 3 s -0.28335
|
|
1.8 0.09413 0.10669 3 1 px 1.17085
|
|
|
|
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
|
|
=============================
|
|
|
|
20 20 2 2 20 0 0.93404862 -0.00451128
|
|
ba 20 2 2 20 0 -0.00304751 -0.64381740
|
|
ab 20 2 2 20 0 0.00304751 0.64381740
|
|
20 22 2 2 00 0 -0.16059502 -0.00089449
|
|
20 20 0 2 20 2 -0.14798452 0.00154932
|
|
2a 2b 2 b a0 0 0.00193964 0.12763506
|
|
2b 2a 2 a b0 0 0.00193964 0.12763506
|
|
ba 20 0 2 20 2 0.00030513 0.09413456
|
|
ab 20 0 2 20 2 -0.00030513 -0.09413456
|
|
2a 2a 2 b b0 0 -0.00208134 -0.09401289
|
|
2b 2b 2 a a0 0 -0.00208134 -0.09401289
|
|
20 2a b 2 a0 b 0.09291613 -0.00133850
|
|
20 2b a 2 b0 a 0.09291613 -0.00133850
|
|
ba 22 2 2 00 0 0.00042514 0.08146338
|
|
ab 22 2 2 00 0 -0.00042514 -0.08146338
|
|
20 2b a 2 a0 b -0.07758677 0.00022131
|
|
20 2a b 2 b0 a -0.07758677 0.00022131
|
|
20 ba 2 2 ab 0 -0.06929644 0.00034764
|
|
20 ab 2 2 ba 0 -0.06929644 0.00034764
|
|
ba 2b a 2 b0 a -0.00024896 -0.06099621
|
|
ab 2a b 2 a0 b 0.00024896 0.06099621
|
|
20 a0 b 2 2a b 0.06068648 -0.00038674
|
|
20 b0 a 2 2b a 0.06068648 -0.00038674
|
|
ba 2a b 2 a0 b -0.00015261 -0.05443064
|
|
ab 2b a 2 b0 a 0.00015261 0.05443064
|
|
2a 20 b b 20 a -0.00147218 0.05396862
|
|
2b 20 a a 20 b -0.00147218 0.05396862
|
|
20 bb 2 2 aa 0 0.05364881 -0.00090933
|
|
20 aa 2 2 bb 0 0.05364881 -0.00090933
|
|
|
|
Energy: -262.84818140 -262.60221274
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 48.51 5.40 42.99 0.01
|
|
REAL TIME * 54.25 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 430 conf 734 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 123564 conf 676045 CSFs
|
|
N-2 el internal: 47451 conf 384467 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
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: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 2 2 0 1 1 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: 2.03 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 -262.84818140
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 676045
|
|
|
|
Number of internal configurations: 45354
|
|
Number of singly external configurations: 26531726
|
|
Number of doubly external configurations: 2693476
|
|
Total number of contracted configurations: 29270556
|
|
Total number of uncontracted configurations: 2974328978
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97467677
|
|
Zeroth-order valence energy: -20.83252113
|
|
Zeroth-order total energy: -133.72515351
|
|
First-order energy: -129.12302788
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37467547 words, CPU-Time: 1.59 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2256515 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 1.07505098 -0.02251530 -262.87069669 -0.02251530 -0.89190934 0.75D-01 0.17D+00 17.39
|
|
2 1 1 1.24313907 -0.94822676 -263.79640815 -0.92571146 0.00447589 0.45D-03 0.48D-03 38.97
|
|
3 1 1 1.23560409 -0.94797838 -263.79615978 0.00024838 -0.00130252 0.92D-05 0.32D-05 60.43
|
|
4 1 1 1.23599307 -0.94811624 -263.79629763 -0.00013786 0.00009835 0.16D-06 0.75D-07 81.84
|
|
5 1 1 1.23597287 -0.94811053 -263.79629193 0.00000571 -0.00001570 0.40D-08 0.13D-08 103.23
|
|
6 1 1 1.23597581 -0.94811141 -263.79629281 -0.00000088 0.00000173 0.97D-10 0.35D-10 124.58
|
|
7 1 1 1.23597553 -0.94811133 -263.79629272 0.00000008 -0.00000026 0.27D-11 0.84D-12 145.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23597553 -0.87731867 -263.72550006
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00473805 0.00215517
|
|
Space S -0.17641006 0.07037825
|
|
Space P -0.69617056 0.16344210
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.8%
|
|
S 16.4% 14.2%
|
|
P 0.2% 56.0% 0.3%
|
|
|
|
Initialization: 3.6%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 146.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00215517 gnorms= 0.07037825 gnormp= 0.16344210 gnorm= 1.23597553
|
|
ecorri= -0.00473805 ecorrs= -0.17641006 ecorrp= -0.69617056 ecorr= -0.94811133
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222222220220 0.9340486
|
|
222202/222\222/022\ 0.1705030
|
|
2222022222222200220 -0.1605949
|
|
2222020222022220222 -0.1479848
|
|
22220/0222\2222/22\ 0.1016126
|
|
22220//2222222\\220 0.0929227
|
|
22220/\2222222/\220 0.0849440
|
|
22220/\222222220220 -0.0575560
|
|
|
|
|
|
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 0.00215517 -0.00473805 0.93787064
|
|
Singles 0.07037825 -0.17641009 -0.38128994
|
|
Pairs 0.16344210 -0.69617058 -1.50469203
|
|
Total 1.23597553 -0.87731871 -0.94811133
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84818140
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.35349057
|
|
One electron energy -769.32955495
|
|
Two electron energy 296.45121785
|
|
Virial quotient -1.00168140
|
|
Correlation energy -0.94811133
|
|
!RSPT2 STATE 1.1 Energy -263.796292723092
|
|
|
|
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> -263.628943614727
|
|
|
|
Correlation energy -0.96500307
|
|
!RSPT3 STATE 1.1 Energy -263.813184462452
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2063.69 2015.18 5.40 42.99 0.01
|
|
REAL TIME * 2082.00 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 430 conf 734 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 123564 conf 676045 CSFs
|
|
N-2 el internal: 47451 conf 384467 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
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: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 2 2 0 1 1 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
|
|
2 -262.60221273
|
|
1 -262.84818140
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 676045
|
|
|
|
Number of internal configurations: 45354
|
|
Number of singly external configurations: 26531726
|
|
Number of doubly external configurations: 2693476
|
|
Total number of contracted configurations: 29270556
|
|
Total number of uncontracted configurations: 2974328978
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.51D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97467677
|
|
Zeroth-order valence energy: -24.51496906
|
|
Zeroth-order total energy: -137.40760145
|
|
First-order energy: -125.19461128
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37467547 words, CPU-Time: 1.59 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2256515 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 2 1.09621312 -0.02886394 -262.63107667 -0.02886394 -0.86183960 0.96D-01 0.15D+00 35.81
|
|
2 1 2 1.25668617 -0.96041885 -263.56263159 -0.93155492 -0.00232336 0.31D-03 0.22D-03 57.40
|
|
3 1 2 1.26276984 -0.96353457 -263.56574731 -0.00311572 -0.00078447 0.50D-05 0.72D-06 78.94
|
|
4 1 2 1.26304958 -0.96362762 -263.56584035 -0.00009305 -0.00003523 0.11D-06 0.25D-07 100.36
|
|
5 1 2 1.26307089 -0.96363417 -263.56584690 -0.00000655 -0.00000694 0.43D-08 0.45D-09 121.70
|
|
6 1 2 1.26307350 -0.96363494 -263.56584768 -0.00000078 -0.00000056 0.27D-09 0.24D-10 143.07
|
|
7 1 2 1.26307397 -0.96363508 -263.56584782 -0.00000014 -0.00000011 0.11D-10 0.91D-12 164.44
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.26307397 -0.88471289 -263.48692562
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01149451 0.00786071
|
|
Space S -0.21946580 0.09903702
|
|
Space P -0.65375258 0.15617624
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 18.8%
|
|
S 14.6% 12.7%
|
|
P 0.1% 49.7% 0.2%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 164.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00786071 gnorms= 0.09903702 gnormp= 0.15617624 gnorm= 1.26307397
|
|
ecorri= -0.01149451 ecorrs= -0.21946580 ecorrp= -0.65375258 ecorr= -0.96363508
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/\20222222220220 0.9104956
|
|
2222/2/222222\\0220 -0.1628358
|
|
2222/2\222222/\0220 -0.1612575
|
|
222/\2/222\222/022\ 0.1398344
|
|
222/\20222022220222 -0.1331262
|
|
222/\22222222200220 -0.1152071
|
|
222/\/0222\2222/22\ 0.1023020
|
|
222/\/\2222222/\220 0.0814804
|
|
2222/20222/22\2022\ -0.0805366
|
|
222/\//2222222\\220 0.0713985
|
|
2222/20222\22/2022\ -0.0614394
|
|
222/\22222022220220 -0.0602796
|
|
222/\202222222/\220 -0.0601810
|
|
222/\02222222220220 -0.0561212
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00786071 -0.01149451 0.93859525
|
|
Singles 0.09903702 -0.21946578 -0.47808716
|
|
Pairs 0.15617624 -0.65375256 -1.42414317
|
|
Total 1.26307397 -0.88471285 -0.96363508
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.60221273
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.60763505
|
|
One electron energy -763.82927039
|
|
Two electron energy 291.18137820
|
|
Virial quotient -1.00364884
|
|
Correlation energy -0.96363508
|
|
!RSPT2 STATE 2.1 Energy -263.565847817297
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -263.363039654456
|
|
|
|
Correlation energy -0.96098071
|
|
!RSPT3 STATE 2.1 Energy -263.563193446568
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 4096.40 2032.70 2015.18 5.40 42.99 0.01
|
|
REAL TIME * 4126.26 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 430 conf 734 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 123564 conf 676045 CSFs
|
|
N-2 el internal: 47451 conf 384467 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
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: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 2 2 0 1 1 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 -262.84818140
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 676045
|
|
|
|
Number of internal configurations: 45354
|
|
Number of singly external configurations: 26531726
|
|
Number of doubly external configurations: 2693476
|
|
Total number of contracted configurations: 29270556
|
|
Total number of uncontracted configurations: 2974328978
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97467677
|
|
Zeroth-order valence energy: -13.45593435
|
|
Zeroth-order total energy: -126.34856674
|
|
First-order energy: -136.49961466
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37467547 words, CPU-Time: 1.59 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2256515 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 1.06900589 -0.02070177 -262.86888316 -0.02070177 -0.88519319 0.69D-01 0.17D+00 14.82
|
|
2 1 1 1.23718862 -0.94053617 -263.78871756 -0.91983440 0.00399753 0.31D-03 0.43D-03 36.39
|
|
3 1 1 1.22972312 -0.94012716 -263.78830856 0.00040901 -0.00116708 0.60D-05 0.24D-05 57.94
|
|
4 1 1 1.23008915 -0.94025356 -263.78843496 -0.00012640 0.00008016 0.70D-07 0.50D-07 79.45
|
|
5 1 1 1.23007191 -0.94024862 -263.78843002 0.00000494 -0.00001242 0.16D-08 0.66D-09 100.90
|
|
6 1 1 1.23007413 -0.94024928 -263.78843068 -0.00000066 0.00000123 0.28D-10 0.16D-10 122.37
|
|
7 1 1 1.23007395 -0.94024923 -263.78843063 0.00000005 -0.00000018 0.68D-12 0.29D-12 143.84
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23007395 -0.87122705 -263.71940844
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00460990 0.00202322
|
|
Space S -0.17159487 0.06537351
|
|
Space P -0.69502228 0.16267722
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.9%
|
|
S 16.7% 14.5%
|
|
P 0.2% 57.0% 0.3%
|
|
|
|
Initialization: 1.9%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 143.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00202322 gnorms= 0.06537351 gnormp= 0.16267722 gnorm= 1.23007395
|
|
ecorri= -0.00460990 ecorrs= -0.17159487 ecorrp= -0.69502228 ecorr= -0.94024923
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222222220220 0.9340486
|
|
222202/222\222/022\ 0.1705030
|
|
2222022222222200220 -0.1605949
|
|
2222020222022220222 -0.1479848
|
|
22220/0222\2222/22\ 0.1016126
|
|
22220//2222222\\220 0.0929227
|
|
22220/\2222222/\220 0.0849440
|
|
22220/\222222220220 -0.0575560
|
|
|
|
|
|
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 0.00202322 -0.00460990 0.93029903
|
|
Singles 0.06537351 -0.17159488 -0.37037866
|
|
Pairs 0.16267722 -0.69502229 -1.50016960
|
|
Total 1.23007395 -0.87122707 -0.94024923
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84818140
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.40699499
|
|
One electron energy -769.47022712
|
|
Two electron energy 296.59975211
|
|
Virial quotient -1.00144808
|
|
Correlation energy -0.94024923
|
|
!RSPT2 STATE 1.1 Energy -263.788430625829
|
|
|
|
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> -263.632572762813
|
|
|
|
Correlation energy -0.96485942
|
|
!RSPT3 STATE 1.1 Energy -263.813040820330
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 6108.53 2012.13 2032.70 2015.18 5.40 42.99 0.01
|
|
REAL TIME * 6150.01 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 430 conf 734 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 123564 conf 676045 CSFs
|
|
N-2 el internal: 47451 conf 384467 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
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: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 2 2 0 1 1 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
|
|
2 -262.60221273
|
|
1 -262.84818140
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 676045
|
|
|
|
Number of internal configurations: 45354
|
|
Number of singly external configurations: 26531726
|
|
Number of doubly external configurations: 2693476
|
|
Total number of contracted configurations: 29270556
|
|
Total number of uncontracted configurations: 2974328978
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.51D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97467677
|
|
Zeroth-order valence energy: -17.41453741
|
|
Zeroth-order total energy: -130.30716980
|
|
First-order energy: -132.29504294
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37467547 words, CPU-Time: 1.59 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2256515 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 2 1.08226914 -0.02468074 -262.62689348 -0.02468074 -0.84716209 0.82D-01 0.15D+00 35.72
|
|
2 1 2 1.23784472 -0.93878154 -263.54099428 -0.91410080 -0.00210914 0.19D-03 0.19D-03 57.27
|
|
3 1 2 1.24344131 -0.94156807 -263.54378081 -0.00278653 -0.00066380 0.22D-05 0.49D-06 78.79
|
|
4 1 2 1.24367241 -0.94164350 -263.54385623 -0.00007542 -0.00002861 0.18D-07 0.10D-07 100.27
|
|
5 1 2 1.24368421 -0.94164710 -263.54385984 -0.00000361 -0.00000478 0.39D-09 0.96D-10 121.70
|
|
6 1 2 1.24368530 -0.94164742 -263.54386016 -0.00000032 -0.00000035 0.57D-11 0.26D-11 143.09
|
|
7 1 2 1.24368542 -0.94164746 -263.54386019 -0.00000004 -0.00000005 0.15D-12 0.40D-13 164.51
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.24368542 -0.86854183 -263.47075457
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01032982 0.00599360
|
|
Space S -0.20828335 0.08438442
|
|
Space P -0.64992865 0.15330739
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 18.7%
|
|
S 14.6% 12.6%
|
|
P 0.1% 49.8% 0.2%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 164.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00599360 gnorms= 0.08438442 gnormp= 0.15330739 gnorm= 1.24368542
|
|
ecorri= -0.01032982 ecorrs= -0.20828335 ecorrp= -0.64992865 ecorr= -0.94164746
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/\20222222220220 0.9104956
|
|
2222/2/222222\\0220 -0.1628358
|
|
2222/2\222222/\0220 -0.1612575
|
|
222/\2/222\222/022\ 0.1398344
|
|
222/\20222022220222 -0.1331262
|
|
222/\22222222200220 -0.1152071
|
|
222/\/0222\2222/22\ 0.1023020
|
|
222/\/\2222222/\220 0.0814804
|
|
2222/20222/22\2022\ -0.0805366
|
|
222/\//2222222\\220 0.0713985
|
|
2222/20222\22/2022\ -0.0614394
|
|
222/\22222022220220 -0.0602796
|
|
222/\202222222/\220 -0.0601810
|
|
222/\02222222220220 -0.0561212
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00599360 -0.01032982 0.91924885
|
|
Singles 0.08438442 -0.20828335 -0.45162934
|
|
Pairs 0.15330739 -0.64992863 -1.40926696
|
|
Total 1.24368542 -0.86854180 -0.94164746
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.60221273
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.54251610
|
|
One electron energy -763.71147064
|
|
Two electron energy 291.08556607
|
|
Virial quotient -1.00381403
|
|
Correlation energy -0.94164746
|
|
!RSPT2 STATE 2.1 Energy -263.543860192433
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -263.374573654408
|
|
|
|
Correlation energy -0.96057402
|
|
!RSPT3 STATE 2.1 Energy -263.562786754192
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 8141.68 2033.15 2012.13 2032.70 2015.18 5.40 42.99 0.01
|
|
REAL TIME * 8194.79 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.562786754192
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.56278675 -263.81304082 -263.56319345 -263.81318446 -262.60221274
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|