1252 lines
51 KiB
Plaintext
1252 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1198725/molpro.kx2HDfzen7/
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Global scratch directory : /state/partition1/1198725/molpro.kx2HDfzen7/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198725/molpro.kx2HDfzen7/
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id : irsamc
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Nodes nprocs
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compute-15-2.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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***,propynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap and triplet 1As calculation
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memory,2000,m
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file,2,propyn_sa2cas7_avtz_3as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.78051115 0.00000000 -1.38900384
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C -0.17873562 0.00000000 1.27825868
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C 0.23763714 0.00000000 3.52644798
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O 0.80143996 0.00000000 -3.04628328
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H -2.80713069 0.00000000 -1.82768750
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H 0.64026209 0.00000000 5.48853193}
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BASIS=AVTZ
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INT
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{MULTI
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occ,13,4
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closed,10,0
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wf,28,1,0
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wf,28,2,2
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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,28,1,0}
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{RS3,shift=0.3
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wf,28,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.11 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 * propynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap and triplet 1As calculation
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64 bit serial version DATE: 09-Feb-22 TIME: 10:39:58
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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 propyn_sa2cas7_avtz_3as.wfu assigned. Implementation=df Size= 23.52 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 = 28.00000000
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_PROGRAM = MULTI
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_DMX(1:2) = -0.58608415 -0.32065201
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 0.80929709 0.13463924
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_DMX_SCF = -0.67487614
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 1.04000630
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_HOMO = 2.20000000
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_EHOMO = -0.42076703
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_LUMO = 3.20000000
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_ELUMO = 0.07875847
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_ENERGY(1:2) = -189.70756416 -189.57818098
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 88.88682942
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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 = 07-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PROPYNAL/molpro.xml
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_PGROUP = Cs
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_TIME = 10:11:50
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = 0.84114705 0.84114705
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 0.21695631 0.21695631
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_DMX_NUC(1:2) = -0.08500670 -0.08500670
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.21520489 -0.21520489
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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 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141
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VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.38 SEC
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DISK USED * 35.00 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 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O 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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 -0.780511150 0.000000000 -1.389003840
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2 C 6.00 -0.178735620 0.000000000 1.278258680
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3 C 6.00 0.237637140 0.000000000 3.526447980
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4 O 8.00 0.801439960 0.000000000 -3.046283280
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5 H 1.00 -2.807130690 0.000000000 -1.827687500
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6 H 1.00 0.640262090 0.000000000 5.488531930
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Bond lengths in Bohr (Angstrom)
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1-2 2.734304873 1-4 2.291101145 1-5 2.073554946 2-3 2.286421091 3-6 2.002967867
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( 1.446931827) ( 1.212398514) ( 1.097278023) ( 1.209921936) ( 1.059924950)
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Bond angles
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1-2-3 177.77855684 2-1-4 123.61823318 2-1-5 114.92779555 2-3-6 178.89622535
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4-1-5 121.45397127
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NUCLEAR CHARGE: 28
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 152A' + 78A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 18 ( 14A' + 4A" )
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NUCLEAR REPULSION ENERGY 88.88682942
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Eigenvalues of metric
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1 0.715E-05 0.104E-04 0.285E-04 0.346E-04 0.882E-04 0.113E-03 0.243E-03 0.321E-03
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2 0.368E-03 0.851E-03 0.293E-02 0.352E-02 0.512E-02 0.597E-02 0.611E-02 0.735E-02
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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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918.553 MB (compressed) written to integral file ( 55.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 179836431. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 206630301. AND WROTE 171912946. INTEGRALS IN 499 RECORDS. CPU TIME: 1.51 SEC, REAL TIME: 2.20 SEC
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SORT2 READ 171912946. AND WROTE 179836431. INTEGRALS IN 3504 RECORDS. CPU TIME: 1.62 SEC, REAL TIME: 2.06 SEC
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FILE SIZES: FILE 1: 950.1 MBYTE, FILE 4: 2093.0 MBYTE, TOTAL: 3043.1 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 19 816.22 500 700 610 900 950 970 1000 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 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141
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VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 10.40 10.28 0.01
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REAL TIME * 12.53 SEC
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DISK USED * 2.86 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: 10 ( 10 0 )
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Number of active orbitals: 7 ( 3 4 )
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Number of external orbitals: 213 ( 139 74 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 254 (617 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 300 (372 determinants, 735 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: 2133 ( 30 closed/active, 1390 closed/virtual, 0 active/active, 713 active/virtual )
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Total number of variables: 3122
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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 11 25 0 -189.64287257 -189.64287257 -0.00000000 0.00002322 0.00000000 0.00000000 0.87E-08 10.49
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.23E-08)
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Final energy: -189.64287257
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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 4 1 s 0.99831
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2.1 2.00000 0.00000 1 1 s 1.00050
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3.1 2.00000 0.00000 2 1 s 0.97275
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4.1 2.00000 0.00000 3 1 s 0.97323
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5.1 2.00000 0.00000 1 2 s 0.41243 4 2 s 0.82382
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6.1 2.00000 0.00000 2 2 s 0.69852 2 4 s -0.35105 2 5 s -0.25945 3 2 s 0.59505
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7.1 2.00000 0.00000 1 2 s -0.59799 2 1 pz 0.42400 2 3 pz -0.36468 3 2 s 0.43714
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3 4 s 0.27566 4 2 s 0.33854 5 1 s -0.32834
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8.1 2.00000 0.00000 1 1 pz 0.33464 2 2 s 0.37340 3 2 s -0.33573 3 4 s -0.33032
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3 1 pz -0.41093 4 1 px 0.30831 5 1 s -0.27868 6 1 s -0.56894
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6 3 s 0.31641
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9.1 2.00000 0.00000 1 1 px 0.34411 1 1 pz -0.36698 2 1 pz 0.30904 3 1 pz -0.36802
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4 1 px -0.43949 4 1 pz 0.46790 6 1 s -0.36042
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10.1 2.00000 0.00000 1 1 px 0.52411 1 1 pz 0.27596 2 1 pz -0.40546 3 1 pz 0.37667
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4 1 pz 0.25396 5 1 s -0.57664 6 1 s 0.33797
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11.1 1.00000 0.00000 2 1 px 0.62557 3 1 px 0.61419
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12.1 1.00000 0.00000 4 1 px 0.68069 4 1 pz 0.63696 5 1 s 0.27259
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13.1 1.00000 0.00000 2 1 px -0.92695 3 1 px 0.92973
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1.2 1.00000 0.00000 1 1 py 0.37707 2 1 py 0.53058 3 1 py 0.46137 4 1 py 0.35674
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2.2 1.00000 0.00000 1 1 py -0.33332 2 1 py 0.34293 3 1 py 0.40036 4 1 py -0.67727
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3.2 1.00000 0.00000 1 1 py -0.76475 3 1 py 0.34613 4 1 py 0.62447
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4.2 1.00000 0.00000 1 1 py 0.41675 2 1 py -0.97548 3 1 py 0.88427
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CI Coefficients of symmetry 1
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=============================
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220 2200 0.93082069
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220 2020 -0.15824700
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022 2200 -0.12742953
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220 2ab0 0.11529841
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220 2ba0 -0.11529841
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220 0220 -0.06759513
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220 0202 -0.06577180
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220 ab20 -0.06513965
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220 ba20 0.06513965
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a2b b20a 0.05506510
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b2a a20b 0.05506510
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220 abba -0.05237253
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220 baab -0.05237253
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Energy: -189.70756416
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CI Coefficients of symmetry 2
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=============================
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2a0 22a0 0.94717295
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2a0 2a20 0.17332638
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0a2 22a0 -0.13062885
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2a0 a2ba -0.07169639
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2a0 02a2 -0.07018461
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2a0 a220 -0.06703242
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baa a2ab 0.05886563
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aab b2aa 0.05610327
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Energy: -189.57818098
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -189.707564158097
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Nuclear energy 88.88682942
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Kinetic energy 189.60485502
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One electron energy -433.34521610
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Two electron energy 154.75082252
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Virial ratio 2.00054170
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!MCSCF STATE 1.1 Dipole moment -0.58608415 0.00000000 0.80929710
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Dipole moment /Debye -1.48957976 0.00000000 2.05689333
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -189.578180984465
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Nuclear energy 88.88682942
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Kinetic energy 189.62963924
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One electron energy -432.96073696
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Two electron energy 154.49572656
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Virial ratio 1.99972864
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!MCSCF STATE 1.2 Dipole moment -0.32065201 0.00000000 0.13463925
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Dipole moment /Debye -0.81496273 0.00000000 0.34219642
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State-averaged charge density matrix saved on record 2141.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMX|1.1> -0.586084152363 au = -1.489579759963 Debye
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!MCSCF expec <1.2|DMX|1.2> -0.320652006740 au = -0.814962727290 Debye
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!MCSCF expec <1.1|DMZ|1.1> 0.809297101420 au = 2.056893327027 Debye
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!MCSCF expec <1.2|DMZ|1.2> 0.134639246581 au = 0.342196416324 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -20.63210 4 1 s 0.99831
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2.1 2.00000 -11.31958 1 1 s 1.00050
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3.1 2.00000 -11.23611 2 1 s 0.97275
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4.1 2.00000 -11.22813 3 1 s 0.97323
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5.1 2.00000 -1.44235 1 2 s 0.41243 4 2 s 0.82382
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6.1 2.00000 -1.04608 2 2 s 0.69852 2 4 s -0.35105 2 5 s -0.25945 3 2 s 0.59505
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7.1 2.00000 -0.90098 1 2 s -0.59799 2 1 pz 0.42400 2 3 pz -0.36468 3 2 s 0.43714
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3 4 s 0.27566 4 2 s 0.33854 5 1 s -0.32834
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8.1 2.00000 -0.73975 1 1 pz 0.33464 2 2 s 0.37340 3 2 s -0.33573 3 4 s -0.33032
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3 1 pz -0.41093 4 1 px 0.30831 5 1 s -0.27868 6 1 s -0.56894
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6 3 s 0.31641
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9.1 2.00000 -0.68769 1 1 px 0.34411 1 1 pz -0.36698 2 1 pz 0.30904 3 1 pz -0.36802
|
|
4 1 px -0.43949 4 1 pz 0.46790 6 1 s -0.36042
|
|
10.1 2.00000 -0.67635 1 1 px 0.52411 1 1 pz 0.27596 2 1 pz -0.40546 3 1 pz 0.37667
|
|
4 1 pz 0.25396 5 1 s -0.57664 6 1 s 0.33797
|
|
11.1 1.87763 -0.41130 2 1 px 0.58060 3 1 px 0.54791 4 1 px 0.30250
|
|
12.1 1.55951 -0.38560 2 3 pz -0.25966 3 1 px -0.28262 4 1 px 0.61218 4 1 pz 0.59530
|
|
13.1 0.06254 0.29314 2 1 px -0.92657 3 1 px 0.92997
|
|
1.2 1.92938 -0.58823 1 1 py 0.47289 4 1 py 0.74055
|
|
2.2 1.92487 -0.40859 2 1 py 0.61272 3 1 py 0.58860 4 1 py -0.29495
|
|
3.2 0.58388 -0.00331 1 1 py -0.73469 3 1 py 0.46006 4 1 py 0.55984
|
|
4.2 0.06220 0.36556 1 1 py 0.49702 2 1 py -0.96461 3 1 py 0.84195 4 1 py -0.26240
|
|
|
|
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
|
|
=============================
|
|
|
|
220 2200 0.91354711
|
|
220 0220 -0.15391642
|
|
220 b2a0 0.14886227
|
|
220 a2b0 -0.14886227
|
|
220 2ab0 0.10230405
|
|
220 2ba0 -0.10230405
|
|
022 2200 -0.10181570
|
|
220 2002 -0.08572954
|
|
b2a 2a0b 0.06144369
|
|
a2b 2b0a 0.06144369
|
|
220 2020 -0.05706908
|
|
220 20ba 0.05543237
|
|
220 20ab -0.05543237
|
|
|
|
Energy: -189.70756416
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2a0 22a0 0.88064558
|
|
a20 22a0 0.35355974
|
|
0a2 22a0 -0.11884504
|
|
2a0 a220 -0.11040966
|
|
2a0 220a -0.09747690
|
|
2a0 20a2 -0.08548994
|
|
2a0 2aba -0.07150334
|
|
aab 2baa 0.07130544
|
|
a20 220a -0.06247280
|
|
baa 2aab 0.05638287
|
|
a02 22a0 -0.05619566
|
|
a20 a220 -0.05469166
|
|
|
|
Energy: -189.57818098
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 25.96 15.56 10.28 0.01
|
|
REAL TIME * 28.37 SEC
|
|
DISK USED * 2.86 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: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 185 conf 254 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6600 conf 37750 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.37 sec, npass= 1 Memory used: 2.86 MW
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.70756416
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5420
|
|
Number of singly external configurations: 3002988
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4953039
|
|
Total number of uncontracted configurations: 456820436
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04361907
|
|
Zeroth-order valence energy: -14.51001507
|
|
Zeroth-order total energy: -125.66680473
|
|
First-order energy: -64.04075943
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04408854 -0.01322656 -189.72079072 -0.01322656 -0.54655950 0.44D-01 0.94D-01 2.59
|
|
2 1 1 1.13844565 -0.58827514 -190.29583930 -0.57504858 0.00115012 0.36D-03 0.17D-03 4.91
|
|
3 1 1 1.13832768 -0.58945996 -190.29702412 -0.00118482 -0.00088730 0.71D-05 0.13D-05 7.23
|
|
4 1 1 1.13847884 -0.58952115 -190.29708531 -0.00006119 0.00002412 0.18D-06 0.32D-07 9.54
|
|
5 1 1 1.13848530 -0.58952340 -190.29708756 -0.00000225 -0.00001246 0.62D-08 0.73D-09 11.85
|
|
6 1 1 1.13848688 -0.58952388 -190.29708804 -0.00000048 0.00000070 0.26D-09 0.25D-10 14.17
|
|
7 1 1 1.13848706 -0.58952393 -190.29708809 -0.00000005 -0.00000027 0.12D-10 0.98D-12 16.49
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.13848706 -0.54797782 -190.25554197
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00439911 0.00204028
|
|
Space S -0.11934020 0.04299801
|
|
Space P -0.42423851 0.09344877
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 10.1% 6.5%
|
|
P 0.3% 64.3% 2.6%
|
|
|
|
Initialization: 13.0%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 16.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00204028 gnorms= 0.04299801 gnormp= 0.09344877 gnorm= 1.13848706
|
|
ecorri= -0.00439911 ecorrs= -0.11934020 ecorrp= -0.42423851 ecorr= -0.58952393
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202200 0.9135471
|
|
222222220/2\0 -0.2105229
|
|
2222222200220 -0.1539169
|
|
2222222202/\0 0.1446799
|
|
222222/2\2/0\ -0.1025368
|
|
2222220222200 -0.1018156
|
|
2222222202002 -0.0857296
|
|
22222222020/\ -0.0783929
|
|
22222222002/\ 0.0697363
|
|
222222/\22200 -0.0691145
|
|
222222/2\2/\0 -0.0585325
|
|
222222220/\20 -0.0580262
|
|
2222222202020 -0.0570687
|
|
222222220/20\ 0.0527291
|
|
|
|
|
|
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 0.00204028 -0.00439911 0.58005867
|
|
Singles 0.04299801 -0.11934022 -0.25677648
|
|
Pairs 0.09344877 -0.42423851 -0.91280613
|
|
Total 1.13848706 -0.54797783 -0.58952393
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.70756416
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 189.91317614
|
|
One electron energy -432.97309725
|
|
Two electron energy 153.78917974
|
|
Virial quotient -1.00202151
|
|
Correlation energy -0.58952393
|
|
!RSPT2 STATE 1.1 Energy -190.297088090877
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.54738432 0.00000000 0.76974581
|
|
Dipole moment /Debye -1.39122104 0.00000000 1.95637054
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.240155844271
|
|
|
|
Correlation energy -0.60634877
|
|
!RSPT3 STATE 1.1 Energy -190.313912928273
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 74.66 48.70 15.56 10.28 0.01
|
|
REAL TIME * 77.89 SEC
|
|
DISK USED * 2.86 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: 2 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 172 conf 300 CSFs
|
|
N elec internal: 5173 conf 15897 CSFs
|
|
N-1 el internal: 8121 conf 48741 CSFs
|
|
N-2 el internal: 6302 conf 70373 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 18
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.57818098
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.27D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 48741
|
|
|
|
Number of internal configurations: 7968
|
|
Number of singly external configurations: 5202454
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 7155053
|
|
Total number of uncontracted configurations: 850839952
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04361907
|
|
Zeroth-order valence energy: -14.22142199
|
|
Zeroth-order total energy: -125.37821164
|
|
First-order energy: -64.19996934
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2624214 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 433001 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 1.04868675 -0.01460602 -189.59278701 -0.01460602 -0.54849332 0.49D-01 0.95D-01 0.78
|
|
2 1 1 1.14696950 -0.59776112 -190.17594210 -0.58315509 -0.00081910 0.32D-03 0.16D-03 4.72
|
|
3 1 1 1.14760435 -0.59908384 -190.17726483 -0.00132273 -0.00079842 0.67D-05 0.11D-05 8.66
|
|
4 1 1 1.14777655 -0.59915046 -190.17733145 -0.00006662 -0.00001419 0.21D-06 0.40D-07 12.60
|
|
5 1 1 1.14779386 -0.59915597 -190.17733695 -0.00000551 -0.00001113 0.85D-08 0.85D-09 16.53
|
|
6 1 1 1.14779684 -0.59915687 -190.17733786 -0.00000091 -0.00000043 0.58D-09 0.41D-10 20.46
|
|
7 1 1 1.14779740 -0.59915704 -190.17733802 -0.00000016 -0.00000026 0.29D-10 0.19D-11 24.39
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.14779740 -0.55481782 -190.13299880
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00521739 0.00321409
|
|
Space S -0.12851598 0.04985243
|
|
Space P -0.42108445 0.09473089
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 9.6% 10.5%
|
|
P 0.2% 74.3% 1.9%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 24.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00321409 gnorms= 0.04985243 gnormp= 0.09473089 gnorm= 1.14779740
|
|
ecorri= -0.00521739 ecorrs= -0.12851598 ecorrp= -0.42108445 ecorr= -0.59915704
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/022/0 0.8806455
|
|
222222/2022/0 0.3535598
|
|
2222220/222/0 -0.1188449
|
|
2222222/0/220 -0.1104098
|
|
2222222/0220/ -0.0974771
|
|
2222222/020/2 -0.0854898
|
|
2222222/02/\/ -0.0786154
|
|
222222//\2//\ -0.0729778
|
|
222222/20220/ -0.0624729
|
|
222222//\2\// 0.0616259
|
|
222222/0222/0 -0.0561955
|
|
222222/20/220 -0.0546917
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00321409 -0.00521738 0.58788830
|
|
Singles 0.04985243 -0.12851595 -0.27757308
|
|
Pairs 0.09473089 -0.42108444 -0.90947226
|
|
Total 1.14779740 -0.55481777 -0.59915704
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.57818098
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 190.09332926
|
|
One electron energy -432.69511847
|
|
Two electron energy 153.63095103
|
|
Virial quotient -1.00044193
|
|
Correlation energy -0.59915704
|
|
!RSPT2 STATE 1.2 Energy -190.177338020731
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.34244254 0.00000000 0.15755237
|
|
Dipole moment /Debye -0.87034511 0.00000000 0.40043196
|
|
|
|
!RSPT expec <1.2|H|1.2> -190.107104322362
|
|
|
|
Correlation energy -0.60709685
|
|
!RSPT3 STATE 1.2 Energy -190.185277839293
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 150.19 75.52 48.70 15.56 10.28 0.01
|
|
REAL TIME * 154.44 SEC
|
|
DISK USED * 2.86 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: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 185 conf 254 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6600 conf 37750 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.70756416
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5420
|
|
Number of singly external configurations: 3002988
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4953039
|
|
Total number of uncontracted configurations: 456820436
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04361907
|
|
Zeroth-order valence energy: -9.63957607
|
|
Zeroth-order total energy: -120.79636573
|
|
First-order energy: -68.91119843
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04057064 -0.01217119 -189.71973535 -0.01217119 -0.54185611 0.41D-01 0.93D-01 0.59
|
|
2 1 1 1.13469106 -0.58290422 -190.29046838 -0.57073303 0.00072678 0.26D-03 0.16D-03 2.92
|
|
3 1 1 1.13451351 -0.58395146 -190.29151562 -0.00104724 -0.00078781 0.44D-05 0.98D-06 5.23
|
|
4 1 1 1.13466215 -0.58400851 -190.29157267 -0.00005705 0.00000975 0.77D-07 0.23D-07 7.55
|
|
5 1 1 1.13466742 -0.58401029 -190.29157444 -0.00000177 -0.00000952 0.20D-08 0.40D-09 9.86
|
|
6 1 1 1.13466898 -0.58401076 -190.29157492 -0.00000048 0.00000020 0.56D-10 0.11D-10 12.18
|
|
7 1 1 1.13466912 -0.58401080 -190.29157496 -0.00000004 -0.00000016 0.18D-11 0.30D-12 14.51
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.13466912 -0.54361006 -190.25117422
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00425669 0.00188655
|
|
Space S -0.11631396 0.04013926
|
|
Space P -0.42303942 0.09264331
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 11.2% 7.4%
|
|
P 0.3% 73.3% 3.0%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 14.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00188655 gnorms= 0.04013926 gnormp= 0.09264331 gnorm= 1.13466912
|
|
ecorri= -0.00425669 ecorrs= -0.11631396 ecorrp= -0.42303942 ecorr= -0.58401080
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202200 0.9135471
|
|
222222220/2\0 -0.2105229
|
|
2222222200220 -0.1539169
|
|
2222222202/\0 0.1446799
|
|
222222/2\2/0\ -0.1025368
|
|
2222220222200 -0.1018156
|
|
2222222202002 -0.0857296
|
|
22222222020/\ -0.0783929
|
|
22222222002/\ 0.0697363
|
|
222222/\22200 -0.0691145
|
|
222222/2\2/\0 -0.0585325
|
|
222222220/\20 -0.0580262
|
|
2222222202020 -0.0570687
|
|
222222220/20\ 0.0527291
|
|
|
|
|
|
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 0.00188655 -0.00425668 0.57486472
|
|
Singles 0.04013926 -0.11631396 -0.24991667
|
|
Pairs 0.09264331 -0.42303942 -0.90895885
|
|
Total 1.13466912 -0.54361006 -0.58401080
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.70756416
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 189.92180161
|
|
One electron energy -432.98231787
|
|
Two electron energy 153.80391350
|
|
Virial quotient -1.00194698
|
|
Correlation energy -0.58401080
|
|
!RSPT2 STATE 1.1 Energy -190.291574958556
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.55656916 0.00000000 0.77758219
|
|
Dipole moment /Debye -1.41456506 0.00000000 1.97628735
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.241411106130
|
|
|
|
Correlation energy -0.60573966
|
|
!RSPT3 STATE 1.1 Energy -190.313303821165
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 196.79 46.60 75.52 48.70 15.56 10.28 0.01
|
|
REAL TIME * 201.68 SEC
|
|
DISK USED * 2.86 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: 2 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 172 conf 300 CSFs
|
|
N elec internal: 5173 conf 15897 CSFs
|
|
N-1 el internal: 8121 conf 48741 CSFs
|
|
N-2 el internal: 6302 conf 70373 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 18
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.57818098
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.27D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 48741
|
|
|
|
Number of internal configurations: 7968
|
|
Number of singly external configurations: 5202454
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 7155053
|
|
Total number of uncontracted configurations: 850839952
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04361907
|
|
Zeroth-order valence energy: -9.56495903
|
|
Zeroth-order total energy: -120.72174868
|
|
First-order energy: -68.85643230
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2624214 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 433001 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 1.04217701 -0.01265310 -189.59083409 -0.01265310 -0.53823408 0.42D-01 0.92D-01 0.78
|
|
2 1 1 1.13738304 -0.58422879 -190.16240977 -0.57157568 -0.00082725 0.21D-03 0.14D-03 4.68
|
|
3 1 1 1.13780520 -0.58532499 -190.16350597 -0.00109620 -0.00067674 0.35D-05 0.76D-06 8.60
|
|
4 1 1 1.13794758 -0.58537817 -190.16355916 -0.00005319 -0.00001260 0.49D-07 0.24D-07 12.51
|
|
5 1 1 1.13795718 -0.58538120 -190.16356219 -0.00000303 -0.00000756 0.14D-08 0.31D-09 16.42
|
|
6 1 1 1.13795896 -0.58538174 -190.16356272 -0.00000054 -0.00000027 0.33D-10 0.11D-10 20.34
|
|
7 1 1 1.13795916 -0.58538179 -190.16356278 -0.00000006 -0.00000012 0.11D-11 0.25D-12 24.25
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.13795916 -0.54399405 -190.12217503
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00468656 0.00246320
|
|
Space S -0.12193055 0.04314558
|
|
Space P -0.41737694 0.09235038
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 9.5% 10.6%
|
|
P 0.2% 74.2% 1.8%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 24.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00246320 gnorms= 0.04314558 gnormp= 0.09235038 gnorm= 1.13795916
|
|
ecorri= -0.00468656 ecorrs= -0.12193055 ecorrp= -0.41737694 ecorr= -0.58538179
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/022/0 0.8806455
|
|
222222/2022/0 0.3535598
|
|
2222220/222/0 -0.1188449
|
|
2222222/0/220 -0.1104098
|
|
2222222/0220/ -0.0974771
|
|
2222222/020/2 -0.0854898
|
|
2222222/02/\/ -0.0786154
|
|
222222//\2//\ -0.0729778
|
|
222222/20220/ -0.0624729
|
|
222222//\2\// 0.0616259
|
|
222222/0222/0 -0.0561955
|
|
222222/20/220 -0.0546917
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00246320 -0.00468656 0.57529553
|
|
Singles 0.04314558 -0.12193054 -0.26241434
|
|
Pairs 0.09235038 -0.41737693 -0.89826299
|
|
Total 1.13795916 -0.54399403 -0.58538179
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.57818098
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 190.07625992
|
|
One electron energy -432.69764820
|
|
Two electron energy 153.64725600
|
|
Virial quotient -1.00045930
|
|
Correlation energy -0.58538179
|
|
!RSPT2 STATE 1.2 Energy -190.163562779177
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.33795026 0.00000000 0.15190454
|
|
Dipole moment /Debye -0.85892762 0.00000000 0.38607753
|
|
|
|
!RSPT expec <1.2|H|1.2> -190.110495269359
|
|
|
|
Correlation energy -0.60575193
|
|
!RSPT3 STATE 1.2 Energy -190.183932913021
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 272.20 75.40 46.60 75.52 48.70 15.56 10.28 0.01
|
|
REAL TIME * 278.02 SEC
|
|
DISK USED * 2.86 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -190.183932913021
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-190.18393291 -190.31330382 -190.18527784 -190.31391293 -189.57818098
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|