1272 lines
52 KiB
Plaintext
1272 lines
52 KiB
Plaintext
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Working directory : /state/partition1/1196084/molpro.fKn4pQdIKd/
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Global scratch directory : /state/partition1/1196084/molpro.fKn4pQdIKd/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196084/molpro.fKn4pQdIKd/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,tetrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag and triplet 1B2u calculation
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memory,2000,m
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file,2,tetra_sa2cas6_avtz_3b2u.wfu
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GEOMTYP=xyz
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.0000000000 0.0000000000 1.2605433161
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C 0.0000000000 0.0000000000 -1.2605433161
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N 0.0000000000 1.1942113802 0.6613300177
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N 0.0000000000 -1.1942113802 0.6613300177
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N 0.0000000000 1.1942113802 -0.6613300177
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N 0.0000000000 -1.1942113802 -0.6613300177
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H 0.0000000000 0.0000000000 2.3381742738
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H 0.0000000000 0.0000000000 -2.3381742738}
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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,6,0,4,0,5,0,3,0
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wf,42,1,0
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wf,42,3,2
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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,42,3,2}
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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,42,3,2}
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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 * tetrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag and triplet 1B2u calculation
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64 bit serial version DATE: 23-Jan-22 TIME: 22:22:45
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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 tetra_sa2cas6_avtz_3b2u.wfu assigned. Implementation=df Size= 19.59 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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_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 = 3.70000000
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_EHOMO = -0.41619490
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_LUMO = 1.80000000
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_ELUMO = 0.03523420
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_ENERGY(1:2) = -294.78629310 -294.61445331
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.85767471
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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 = 15-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/TETRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 16:23:16
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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 19.59 500 610 700 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 * 31.07 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N 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 C 6.00 0.000000000 0.000000000 2.382081636
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2 C 6.00 0.000000000 0.000000000 -2.382081636
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3 N 7.00 0.000000000 2.256732443 1.249732611
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4 N 7.00 0.000000000 -2.256732443 1.249732611
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5 N 7.00 0.000000000 2.256732443 -1.249732611
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6 N 7.00 0.000000000 -2.256732443 -1.249732611
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7 H 1.00 0.000000000 0.000000000 4.418509009
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8 H 1.00 0.000000000 0.000000000 -4.418509009
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Bond lengths in Bohr (Angstrom)
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1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252
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( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794)
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2-8 2.036427373 3-5 2.499465223 4-6 2.499465223
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( 1.077630958) ( 1.322660035) ( 1.322660035)
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Bond angles
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1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899
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3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202
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5-2-8 116.64588899 6-2-8 116.64588899
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 456
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NUMBER OF SYMMETRY AOS: 398
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NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au )
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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: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au )
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NUCLEAR REPULSION ENERGY 212.85767471
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Eigenvalues of metric
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1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02
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2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01
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3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02
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4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00
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5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03
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6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01
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7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02
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8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-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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1286.341 MB (compressed) written to integral file ( 64.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.45 SEC, REAL TIME: 8.99 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.74 SEC, REAL TIME: 3.39 SEC
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FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 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 19 922.65 500 700 610 900 950 970 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 19.59 500 610 700 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 * 24.85 24.73 0.01
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REAL TIME * 28.27 SEC
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DISK USED * 3.19 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 18 ( 6 0 4 0 5 0 3 0 )
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Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 52 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 48 (56 determinants, 225 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: 1060 ( 0 closed/active, 896 closed/virtual, 0 active/active, 164 active/virtual )
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Total number of variables: 1220
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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 8 0 -294.70037321 -294.70037321 -0.00000000 0.00000029 0.00000000 0.00000000 0.30E-06 1.77
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.42E-11)
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Final energy: -294.70037321
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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 3 1 s 0.99923
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2.1 2.00000 0.00000 1 1 s 1.00028
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3.1 2.00000 0.00000 1 2 s 0.40776 3 2 s 0.77176
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4.1 2.00000 0.00000 1 2 s 0.66789 3 2 s -0.30591 3 1 py -0.33114 3 1 pz 0.50926
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7 1 s 0.36408
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5.1 2.00000 0.00000 1 1 pz 0.55030 3 2 s 0.25244 3 1 py 0.55486 7 1 s 0.50637
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7 3 s -0.28527
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6.1 2.00000 0.00000 1 1 pz -0.35701 3 2 s 0.27938 3 1 pz 0.76420 7 1 s -0.54903
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7 3 s 0.27290
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1.2 1.00000 0.00000 1 1 px 0.45738 3 1 px 0.66543
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2.2 1.00000 0.00000 1 1 px 0.86499 3 1 px -0.72505
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1.3 2.00000 0.00000 3 1 s 0.99928
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2.3 2.00000 0.00000 3 2 s 0.88907
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3.3 2.00000 0.00000 1 1 py 0.58098 3 1 py -0.44509 3 1 pz 0.68295
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4.3 2.00000 0.00000 3 1 py 0.73822 3 1 pz 0.53633
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1.4 1.00000 0.00000 3 1 px 0.86950
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1.5 2.00000 0.00000 3 1 s 0.99920
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2.5 2.00000 0.00000 1 1 s 1.00070
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3.5 2.00000 0.00000 1 2 s 0.70087 3 2 s 0.61126
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4.5 2.00000 0.00000 1 2 s 0.27185 1 1 pz 0.65167 3 2 s -0.39444 7 1 s 0.78402
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7 3 s -0.45076
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5.5 2.00000 0.00000 1 2 s -0.39857 1 1 pz 0.29468 3 2 s 0.55762 3 4 s 0.32611
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3 5 s 0.60408 3 1 py 0.70328
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1.6 1.00000 0.00000 1 1 px 0.69004 3 1 px 0.57530
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2.6 1.00000 0.00000 1 1 px -0.75351 3 1 px 1.08255
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1.7 2.00000 0.00000 3 1 s 0.99835
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2.7 2.00000 0.00000 1 1 py 0.51881 3 2 s 0.79735 3 1 pz 0.29844 3 3 pz -0.28306
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3.7 2.00000 0.00000 1 1 py -0.48544 3 2 s 0.38732 3 5 s 0.35446 3 1 py 0.87145
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1.8 1.00000 0.00000 3 1 px 1.03915
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CI Coefficients of symmetry 1
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=============================
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20 2 20 0 0.92504443
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20 0 20 2 -0.17876028
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22 2 00 0 -0.13383285
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2b a b0 a 0.11338976
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2a b a0 b 0.11338976
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2b a a0 b -0.08065452
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2a b b0 a -0.08065452
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b0 a 2b a 0.07638264
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a0 b 2a b 0.07638264
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ba 2 ab 0 -0.06652030
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ab 2 ba 0 -0.06652030
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20 2 00 2 -0.06093102
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a0 b 2b a -0.05498302
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b0 a 2a b -0.05498302
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Energy: -294.78629309
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CI Coefficients of symmetry 3
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=============================
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20 2 a0 a 0.85965935
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2a a 20 0 0.34016110
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aa 2 b0 a 0.13821083
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a0 a 20 2 -0.13256805
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2b a aa 0 -0.13125834
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aa 2 a0 b -0.12627984
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20 0 2a a 0.12090167
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2a b aa 0 0.10017467
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22 0 a0 a -0.06931687
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a0 b aa 2 -0.06910172
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2a a ab 0 0.06887830
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02 2 a0 a -0.05631412
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b0 a aa 2 0.05611333
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20 0 a2 a -0.05558451
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aa 2 0b a -0.05218783
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Energy: -294.61445333
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -294.786293091576
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Nuclear energy 212.85767471
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Kinetic energy 294.27133098
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One electron energy -820.90917984
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Two electron energy 313.26521205
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Virial ratio 2.00174996
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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Results for state 1.3
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|
=====================
|
|
!MCSCF STATE 1.3 Energy -294.614453326780
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.86580948
|
|
One electron energy -821.05175878
|
|
Two electron energy 313.57963075
|
|
Virial ratio 1.99914756
|
|
|
|
!MCSCF STATE 1.3 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)
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|
|
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No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.63756 3 1 s 0.99923
|
|
2.1 2.00000 -11.33999 1 1 s 1.00028
|
|
3.1 2.00000 -1.43218 1 2 s 0.40776 3 2 s 0.77176
|
|
4.1 2.00000 -0.95487 1 2 s 0.66789 3 2 s -0.30591 3 1 py -0.33114 3 1 pz 0.50926
|
|
7 1 s 0.36408
|
|
5.1 2.00000 -0.74759 1 1 pz 0.55030 3 2 s 0.25244 3 1 py 0.55486 7 1 s 0.50637
|
|
7 3 s -0.28527
|
|
6.1 2.00000 -0.51983 1 1 pz -0.35701 3 2 s 0.27938 3 1 pz 0.76420 7 1 s -0.54903
|
|
7 3 s 0.27290
|
|
1.2 1.92710 -0.62093 1 1 px 0.43791 3 1 px 0.68149
|
|
2.2 0.16796 0.09858 1 1 px 0.87501 3 1 px -0.70998
|
|
1.3 2.00000 -15.63760 3 1 s 0.99928
|
|
2.3 2.00000 -1.32639 3 2 s 0.88907
|
|
3.3 2.00000 -0.78328 1 1 py 0.58098 3 1 py -0.44509 3 1 pz 0.68295
|
|
4.3 2.00000 -0.55302 3 1 py 0.73822 3 1 pz 0.53633
|
|
1.4 1.81213 -0.46908 3 1 px 0.86950
|
|
1.5 2.00000 -15.63674 3 1 s 0.99920
|
|
2.5 2.00000 -11.34001 1 1 s 1.00070
|
|
3.5 2.00000 -1.18477 1 2 s 0.70087 3 2 s 0.61126
|
|
4.5 2.00000 -0.70156 1 2 s 0.27185 1 1 pz 0.65167 3 2 s -0.39444 7 1 s 0.78402
|
|
7 3 s -0.45076
|
|
5.5 2.00000 -0.52375 1 2 s -0.39857 1 1 pz 0.29468 3 2 s 0.55762 3 4 s 0.32611
|
|
3 5 s 0.60408 3 1 py 0.70328
|
|
1.6 1.51675 -0.37616 1 1 px 0.69670 3 1 px 0.56567
|
|
2.6 0.06539 0.32327 1 1 px -0.74736 3 1 px 1.08761
|
|
1.7 2.00000 -15.63676 3 1 s 0.99835
|
|
2.7 2.00000 -1.02036 1 1 py 0.51881 3 2 s 0.79735 3 1 pz 0.29844 3 3 pz -0.28306
|
|
3.7 2.00000 -0.40845 1 1 py -0.48544 3 2 s 0.38732 3 5 s 0.35446 3 1 py 0.87145
|
|
1.8 0.51068 -0.01941 3 1 px 1.03915
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|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
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|
|
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Reoptimze the CI vectors with pseudo canonical orbitals
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|
|
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CI Coefficients of symmetry 1
|
|
=============================
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|
|
|
20 2 20 0 0.92566376
|
|
20 0 20 2 -0.17828938
|
|
22 2 00 0 -0.13383285
|
|
2b a b0 a 0.11371805
|
|
2a b a0 b 0.11371805
|
|
2b a a0 b -0.08077458
|
|
2a b b0 a -0.08077458
|
|
b0 a 2b a 0.07622276
|
|
a0 b 2a b 0.07622276
|
|
ba 2 ab 0 -0.06658093
|
|
ab 2 ba 0 -0.06658093
|
|
20 2 00 2 -0.06135873
|
|
a0 b 2b a -0.05496646
|
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b0 a 2a b -0.05496646
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|
|
Energy: -294.78629309
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|
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|
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CI Coefficients of symmetry 3
|
|
=============================
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|
|
|
20 2 a0 a 0.85765584
|
|
2a a 20 0 0.34005293
|
|
aa 2 b0 a 0.13866863
|
|
2b a aa 0 -0.13199850
|
|
a0 a 20 2 -0.13171889
|
|
aa 2 a0 b -0.12652916
|
|
20 0 2a a 0.12056641
|
|
2a b aa 0 0.10085815
|
|
2a a ab 0 0.07209921
|
|
22 0 a0 a -0.06912939
|
|
a0 b aa 2 -0.06870786
|
|
ba 2 a0 a -0.06612341
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20 0 a2 a -0.05627421
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b0 a aa 2 0.05563149
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02 2 a0 a -0.05421397
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ab 2 a0 a 0.05398394
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aa 2 0b a -0.05095895
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|
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Energy: -294.61445333
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|
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|
|
|
|
**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
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1 20 968.81 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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|
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2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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|
|
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PROGRAMS * TOTAL MULTI INT RESTART
|
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CPU TIMES * 27.93 3.08 24.73 0.01
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REAL TIME * 31.70 SEC
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DISK USED * 3.19 GB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
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Level shift= 0.30
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|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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|
|
|
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: 42 conf 52 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
|
N-2 el internal: 4782 conf 22746 CSFs
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|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
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|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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|
|
|
Integral transformation finished. Total CPU: 1.16 sec, npass= 1 Memory used: 2.46 MW
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|
|
|
|
|
Number of p-space configurations: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
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|
|
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State Reference Energy
|
|
1 -294.78629309
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|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.62D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 37530
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|
|
|
Number of internal configurations: 3896
|
|
Number of singly external configurations: 1074516
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 2899202
|
|
Total number of uncontracted configurations: 133147590
|
|
|
|
Weight factors for SA-density in H0: 1.000000
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|
|
|
FIMAX= 0.89D-02 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34704913
|
|
Zeroth-order valence energy: -23.28178064
|
|
Zeroth-order total energy: -158.77115507
|
|
First-order energy: -136.01513802
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|
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 464488 words, CPU-time: 0.00 seconds.
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|
|
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A level shift of 0.30 is applied.
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|
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.07453227 -0.02235968 -294.80865277 -0.02235968 -0.92922226 0.75D-01 0.17D+00 2.14
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2 1 1 1.24434118 -1.00674135 -295.79303444 -0.98438167 0.00113347 0.73D-04 0.14D-03 2.98
|
|
3 1 1 1.24418361 -1.00731422 -295.79360731 -0.00057287 -0.00045929 0.85D-06 0.17D-06 3.81
|
|
4 1 1 1.24424128 -1.00733380 -295.79362689 -0.00001958 0.00000368 0.14D-08 0.29D-08 4.65
|
|
5 1 1 1.24424115 -1.00733378 -295.79362687 0.00000002 -0.00000176 0.26D-10 0.67D-11 5.49
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.24424115 -0.93406143 -295.72035453
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|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00687832 0.00347325
|
|
Space S -0.18803408 0.07358681
|
|
Space P -0.73914903 0.16718109
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|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
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|
|
|
I 6.9%
|
|
S 13.8% 7.1%
|
|
P 0.4% 35.0% 2.9%
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|
|
|
Initialization: 29.9%
|
|
Other: 4.0%
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|
|
Total CPU: 5.5 seconds
|
|
=====================================
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|
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|
|
gnormi= 1.00347325 gnorms= 0.07358681 gnormp= 0.16718109 gnorm= 1.24424115
|
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ecorri= -0.00687832 ecorrs= -0.18803408 ecorrp= -0.73914903 ecorr= -1.00733378
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|
|
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Reference coefficients greater than 0.0500000
|
|
=============================================
|
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222220222222220220 0.9256638
|
|
22222/222\222/022\ 0.1944928
|
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222220222022220222 -0.1782893
|
|
222222222222200220 -0.1338327
|
|
2222/0222\2222/22\ 0.1311894
|
|
2222/\2222222/\220 0.0855739
|
|
2222//2222222\\220 0.0824246
|
|
222220222222200222 -0.0613582
|
|
22222/222/222\022\ -0.0570594
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
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Energy contributions of configuration classes
|
|
|
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CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00347325 -0.00687830 0.99249800
|
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Singles 0.07358681 -0.18803408 -0.40556879
|
|
Pairs 0.16718109 -0.73914903 -1.59426299
|
|
Total 1.24424115 -0.93406142 -1.00733378
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78629309
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.97594601
|
|
One electron energy -820.49608190
|
|
Two electron energy 311.84478033
|
|
Virial quotient -1.00277203
|
|
Correlation energy -1.00733378
|
|
!RSPT2 STATE 1.1 Energy -295.793626872499
|
|
|
|
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> -295.601784603263
|
|
|
|
Correlation energy -1.01466825
|
|
!RSPT3 STATE 1.1 Energy -295.800961342821
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 73.22 45.29 3.08 24.73 0.01
|
|
REAL TIME * 77.94 SEC
|
|
DISK USED * 3.19 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: 3 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 32 conf 48 CSFs
|
|
N elec internal: 8407 conf 26691 CSFs
|
|
N-1 el internal: 9906 conf 63162 CSFs
|
|
N-2 el internal: 3833 conf 40673 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.61445333
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 63162
|
|
|
|
Number of internal configurations: 5808
|
|
Number of singly external configurations: 1800346
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 3626944
|
|
Total number of uncontracted configurations: 238072885
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.89D-02 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34704913
|
|
Zeroth-order valence energy: -22.58474795
|
|
Zeroth-order total energy: -158.07412238
|
|
First-order energy: -136.54033095
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3329227 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 545488 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 1.08387561 -0.02516268 -294.63961601 -0.02516268 -0.94625005 0.84D-01 0.17D+00 0.84
|
|
2 1 1 1.25753535 -1.02436309 -295.63881642 -0.99920041 0.00160183 0.12D-03 0.17D-03 2.23
|
|
3 1 1 1.25663704 -1.02481612 -295.63926945 -0.00045303 -0.00050310 0.15D-05 0.36D-06 3.61
|
|
4 1 1 1.25673001 -1.02484749 -295.63930082 -0.00003137 0.00000991 0.51D-08 0.71D-08 4.98
|
|
5 1 1 1.25672894 -1.02484720 -295.63930053 0.00000029 -0.00000260 0.11D-09 0.24D-10 6.36
|
|
6 1 1 1.25672940 -1.02484733 -295.63930066 -0.00000013 0.00000007 0.51D-12 0.70D-12 7.74
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25672940 -0.94782851 -295.56228184
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00587243 0.00305396
|
|
Space S -0.19121090 0.08230508
|
|
Space P -0.75074519 0.17137037
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.5%
|
|
S 16.9% 18.3%
|
|
P 0.3% 49.7% 2.1%
|
|
|
|
Initialization: 2.3%
|
|
Other: 3.9%
|
|
|
|
Total CPU: 7.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00305396 gnorms= 0.08230508 gnormp= 0.17137037 gnorm= 1.25672940
|
|
ecorri= -0.00587243 ecorrs= -0.19121090 ecorrp= -0.75074519 ecorr= -1.02484733
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202222222/022/ 0.8576559
|
|
22222/222/22220220 0.3400528
|
|
22222/222\222//220 0.1646546
|
|
2222//2222222/022\ -0.1461033
|
|
2222/0222/22220222 -0.1317189
|
|
22222022202222/22/ 0.1205663
|
|
2222//2222222\022/ 0.1181783
|
|
2222/0222\222//222 -0.0879212
|
|
2222/\2222222/022/ 0.0849287
|
|
22222/222/222/\220 0.0832532
|
|
2222222220222/022/ -0.0691294
|
|
2222202220222/222/ -0.0562743
|
|
2222022222222/022/ -0.0542140
|
|
2222//22222220\22/ -0.0511744
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00305396 -0.00587242 1.01214809
|
|
Singles 0.08230508 -0.19121089 -0.41349669
|
|
Pairs 0.17137037 -0.75074517 -1.62349873
|
|
Total 1.25672940 -0.94782849 -1.02484733
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.61445333
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.38795035
|
|
One electron energy -820.46612858
|
|
Two electron energy 311.96915321
|
|
Virial quotient -1.00085092
|
|
Correlation energy -1.02484733
|
|
!RSPT2 STATE 1.3 Energy -295.639300657494
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -295.425467524618
|
|
|
|
Correlation energy -1.01922537
|
|
!RSPT3 STATE 1.3 Energy -295.633678694658
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 143.10 69.88 45.29 3.08 24.73 0.01
|
|
REAL TIME * 148.86 SEC
|
|
DISK USED * 3.19 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: 42 conf 52 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
|
N-2 el internal: 4782 conf 22746 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78629309
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.62D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 37530
|
|
|
|
Number of internal configurations: 3896
|
|
Number of singly external configurations: 1074516
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 2899202
|
|
Total number of uncontracted configurations: 133147590
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.89D-02 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34704913
|
|
Zeroth-order valence energy: -15.92227191
|
|
Zeroth-order total energy: -151.41164634
|
|
First-order energy: -143.37464675
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 464488 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 1.06964642 -0.02089393 -294.80718702 -0.02089393 -0.92272151 0.70D-01 0.17D+00 0.68
|
|
2 1 1 1.23843290 -0.99841834 -295.78471143 -0.97752441 0.00107207 0.61D-04 0.13D-03 1.51
|
|
3 1 1 1.23828470 -0.99895083 -295.78524392 -0.00053249 -0.00042745 0.70D-06 0.15D-06 2.36
|
|
4 1 1 1.23833826 -0.99896892 -295.78526201 -0.00001809 0.00000326 0.12D-08 0.24D-08 3.20
|
|
5 1 1 1.23833807 -0.99896888 -295.78526197 0.00000004 -0.00000156 0.19D-10 0.56D-11 4.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23833807 -0.92746746 -295.71376055
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00663929 0.00319348
|
|
Space S -0.18306807 0.06881638
|
|
Space P -0.73776010 0.16632821
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.4%
|
|
S 18.8% 10.1%
|
|
P 0.5% 47.8% 3.5%
|
|
|
|
Initialization: 4.5%
|
|
Other: 5.4%
|
|
|
|
Total CPU: 4.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00319348 gnorms= 0.06881638 gnormp= 0.16632821 gnorm= 1.23833807
|
|
ecorri= -0.00663929 ecorrs= -0.18306807 ecorrp= -0.73776010 ecorr= -0.99896888
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9256638
|
|
22222/222\222/022\ 0.1944928
|
|
222220222022220222 -0.1782893
|
|
222222222222200220 -0.1338327
|
|
2222/0222\2222/22\ 0.1311894
|
|
2222/\2222222/\220 0.0855739
|
|
2222//2222222\\220 0.0824246
|
|
222220222222200222 -0.0613582
|
|
22222/222/222\022\ -0.0570594
|
|
|
|
|
|
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 0.00319348 -0.00663927 0.98466663
|
|
Singles 0.06881638 -0.18306807 -0.39436275
|
|
Pairs 0.16632821 -0.73776010 -1.58927276
|
|
Total 1.23833807 -0.92746744 -0.99896888
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78629309
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.96317927
|
|
One electron energy -820.49460020
|
|
Two electron energy 311.85166353
|
|
Virial quotient -1.00278707
|
|
Correlation energy -0.99896888
|
|
!RSPT2 STATE 1.1 Energy -295.785261972132
|
|
|
|
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> -295.605946613177
|
|
|
|
Correlation energy -1.01500830
|
|
!RSPT3 STATE 1.1 Energy -295.801301389135
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 186.99 43.89 69.88 45.29 3.08 24.73 0.01
|
|
REAL TIME * 193.54 SEC
|
|
DISK USED * 3.19 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: 3 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 32 conf 48 CSFs
|
|
N elec internal: 8407 conf 26691 CSFs
|
|
N-1 el internal: 9906 conf 63162 CSFs
|
|
N-2 el internal: 3833 conf 40673 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.61445333
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 63162
|
|
|
|
Number of internal configurations: 5808
|
|
Number of singly external configurations: 1800346
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 3626944
|
|
Total number of uncontracted configurations: 238072885
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.89D-02 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34704913
|
|
Zeroth-order valence energy: -15.47661553
|
|
Zeroth-order total energy: -150.96598996
|
|
First-order energy: -143.64846337
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3329227 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 545488 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 1.07053594 -0.02116078 -294.63561411 -0.02116078 -0.92958311 0.71D-01 0.17D+00 0.85
|
|
2 1 1 1.24162942 -1.00305305 -295.61750637 -0.98189226 0.00141471 0.87D-04 0.13D-03 2.23
|
|
3 1 1 1.24075286 -1.00340294 -295.61785627 -0.00034990 -0.00042255 0.91D-06 0.24D-06 3.62
|
|
4 1 1 1.24083210 -1.00342925 -295.61788258 -0.00002631 0.00000723 0.23D-08 0.38D-08 5.02
|
|
5 1 1 1.24083109 -1.00342897 -295.61788229 0.00000028 -0.00000187 0.40D-10 0.11D-10 6.41
|
|
6 1 1 1.24083142 -1.00342906 -295.61788239 -0.00000009 0.00000004 0.14D-12 0.22D-12 7.78
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24083142 -0.93117963 -295.54563296
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00548763 0.00262239
|
|
Space S -0.17915073 0.06936585
|
|
Space P -0.74654127 0.16884318
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.4%
|
|
S 16.6% 18.5%
|
|
P 0.3% 49.6% 2.6%
|
|
|
|
Initialization: 2.4%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 7.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00262239 gnorms= 0.06936585 gnormp= 0.16884318 gnorm= 1.24083142
|
|
ecorri= -0.00548763 ecorrs= -0.17915073 ecorrp= -0.74654127 ecorr= -1.00342906
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202222222/022/ 0.8576559
|
|
22222/222/22220220 0.3400528
|
|
22222/222\222//220 0.1646546
|
|
2222//2222222/022\ -0.1461033
|
|
2222/0222/22220222 -0.1317189
|
|
22222022202222/22/ 0.1205663
|
|
2222//2222222\022/ 0.1181783
|
|
2222/0222\222//222 -0.0879212
|
|
2222/\2222222/022/ 0.0849287
|
|
22222/222/222/\220 0.0832532
|
|
2222222220222/022/ -0.0691294
|
|
2222202220222/222/ -0.0562743
|
|
2222022222222/022/ -0.0542140
|
|
2222//22222220\22/ -0.0511744
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00262239 -0.00548763 0.99160222
|
|
Singles 0.06936585 -0.17915073 -0.38610177
|
|
Pairs 0.16884318 -0.74654126 -1.60892952
|
|
Total 1.24083142 -0.93117962 -1.00342906
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.61445333
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.40361370
|
|
One electron energy -820.51539650
|
|
Two electron energy 312.03983941
|
|
Virial quotient -1.00072534
|
|
Correlation energy -1.00342906
|
|
!RSPT2 STATE 1.3 Energy -295.617882388541
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -295.434851233479
|
|
|
|
Correlation energy -1.01797549
|
|
!RSPT3 STATE 1.3 Energy -295.632428817963
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 256.81 69.82 43.89 69.88 45.29 3.08 24.73 0.01
|
|
REAL TIME * 264.47 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.632428817963
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.63242882 -295.80130139 -295.63367869 -295.80096134 -294.61445333
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|