1268 lines
54 KiB
Plaintext
1268 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1199205/molpro.HVMvruGfbk/
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Global scratch directory : /state/partition1/1199205/molpro.HVMvruGfbk/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1199205/molpro.HVMvruGfbk/
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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= 0.00 sec
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***,Glyoxal, CASPT3(14,13)/aug-cc-pVTZ 1Ag,1Bu calculation
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memory,8000,m
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file,2,glyoxal_sa2cas13_avtz_bu.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 1.21360282 0.75840215 0.00000000
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C -1.21360282 -0.75840215 0.00000000
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O 3.25581408 -0.26453186 0.00000000
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O -3.25581408 0.26453186 0.00000000
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H 0.96135276 2.81883243 0.00000000
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H -0.96135276 -2.81883243 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,2,9,2
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closed,4,0,4,0
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wf,30,1,0
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wf,30,3,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,30,1,0}
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{RS3,shift=0.3
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wf,30,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,3,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * Glyoxal, CASPT3(14,13)/aug-cc-pVTZ 1Ag,1Bu calculation
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64 bit serial version DATE: 11-Feb-22 TIME: 22:39:20
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 8000 MW
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Total memory per node: 8000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 8000.0 MW
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Permanent file 2 glyoxal_sa2cas13_avtz_bu.wfu assigned. Implementation=df Size= 24.85 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 = 30.00000000
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_PROGRAM = NEVPT2
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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 = 7.10000000
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_EHOMO = -0.43490371
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_LUMO = 2.20000000
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_ELUMO = 0.04980614
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_ENERGC = -227.13085857
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_ENERGY = -227.14091700
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 101.97681114
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2143.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 30-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/GLYOXAL/molpro.xml
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_PGROUP = C2h
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_TIME = 14:13:16
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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 = 0.07519776
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_TRDMY = -0.55196250
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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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.46 SEC
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DISK USED * 36.33 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 C2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 1.213602820 0.758402150 0.000000000
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2 C 6.00 -1.213602820 -0.758402150 0.000000000
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3 O 8.00 3.255814080 -0.264531860 0.000000000
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4 O 8.00 -3.255814080 0.264531860 0.000000000
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5 H 1.00 0.961352760 2.818832430 0.000000000
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6 H 1.00 -0.961352760 -2.818832430 0.000000000
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Bond lengths in Bohr (Angstrom)
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1-2 2.862170942 1-3 2.284079863 1-5 2.075813824 2-4 2.284079863 2-6 2.075813824
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( 1.514595636) ( 1.208683011) ( 1.098473370) ( 1.208683011) ( 1.098473370)
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Bond angles
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1-2-4 121.39192499 1-2-6 115.02224591 2-1-3 121.39192499 2-1-5 115.02224591
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3-1-5 123.58582910 4-2-6 123.58582910
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NUCLEAR CHARGE: 30
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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 ( 76Ag + 39Au + 76Bu + 39Bg )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg )
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NUMBER OF VALENCE ORBITALS: 18 ( 7Ag + 2Au + 7Bu + 2Bg )
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NUCLEAR REPULSION ENERGY 101.97681114
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Eigenvalues of metric
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1 0.467E-04 0.153E-03 0.248E-03 0.539E-03 0.871E-03 0.126E-02 0.188E-02 0.225E-02
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2 0.330E-02 0.537E-02 0.906E-02 0.177E-01 0.224E-01 0.428E-01 0.463E-01 0.571E-01
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3 0.370E-04 0.498E-04 0.130E-03 0.498E-03 0.697E-03 0.919E-03 0.160E-02 0.209E-02
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4 0.177E-02 0.481E-02 0.613E-02 0.102E-01 0.163E-01 0.231E-01 0.340E-01 0.486E-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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645.399 MB (compressed) written to integral file ( 66.5%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90426458. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995454 RECORD LENGTH: 524288
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Memory used in sort: 16.55 MW
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SORT1 READ 121299936. AND WROTE 90426445. INTEGRALS IN 260 RECORDS. CPU TIME: 1.67 SEC, REAL TIME: 2.30 SEC
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SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 1.66 SEC
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FILE SIZES: FILE 1: 676.6 MBYTE, FILE 4: 1090.6 MBYTE, TOTAL: 1767.2 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 19 508.30 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 9.22 9.10 0.01
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REAL TIME * 12.20 SEC
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DISK USED * 1.67 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: 8 ( 4 0 4 0 )
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Number of active orbitals: 13 ( 4 2 5 2 )
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Number of external orbitals: 209 ( 68 37 67 37 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 184796 (736688 determinants, 2944656 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=3
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Number of states: 1
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Number of CSFs: 184096 (736288 determinants, 2944656 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1)
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Wavefunction dump at record 2142.2
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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: 1331 ( 36 closed/active, 540 closed/virtual, 0 active/active, 755 active/virtual )
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Total number of variables: 1474307
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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 21 60 0 -226.72687969 -226.72687969 -0.00000000 0.00006958 0.00000000 0.00000003 0.34E-06 29.25
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.22E-07)
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Final energy: -226.72687969
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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 0.99815
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2.1 2.00000 0.00000 1 1 s 1.00032
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3.1 2.00000 0.00000 3 2 s 0.88357
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4.1 2.00000 0.00000 1 2 s -0.67063 1 1 py -0.35232 3 2 s 0.31648 5 1 s -0.63797
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5 3 s 0.37006
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5.1 1.00000 0.00000 1 2 s -0.45868 1 1 px -0.36822 1 1 py 0.44064 3 1 px 0.70174
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6.1 1.00000 0.00000 1 1 px 0.63102 1 1 py 0.39954 3 1 py 0.54542
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7.1 1.00000 0.00000 1 1 px -0.36378 1 1 py -0.35163 3 1 px 0.46835 3 1 py 0.67342
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5 1 s -0.42600
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8.1 1.00000 0.00000 1 2 s -0.85115 1 1 px -1.08637 1 1 py 0.43402 3 2 s 0.64281
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3 4 s 0.52249 3 5 s 0.41083 3 1 px -1.02117 3 1 py 0.80593
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5 2 s -0.26228
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1.2 1.00000 0.00000 1 1 pz 0.58492 3 1 pz 0.66861
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2.2 1.00000 0.00000 1 1 pz 0.76183 3 1 pz -1.05064 3 3 pz 0.27097
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1.3 2.00000 0.00000 3 1 s 0.99830
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2.3 2.00000 0.00000 1 1 s 1.00003
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3.3 2.00000 0.00000 3 2 s 0.92943
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4.3 2.00000 0.00000 1 2 s 0.58003 1 1 py 0.52192 5 1 s 0.73774 5 3 s -0.37255
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5.3 1.00000 0.00000 1 2 s -0.47474 1 1 px -0.47052 1 1 py 0.31904 3 1 px 0.67556
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3 1 py -0.30965
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6.3 1.00000 0.00000 3 1 px 0.38909 3 1 py 0.85346
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7.3 1.00000 0.00000 1 5 s -1.47905 1 3 py 0.32452 1 4 px 0.62437 1 4 py 0.78759
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5 3 s -0.57572 5 4 s -2.68094
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8.3 1.00000 0.00000 1 2 s -0.83867 1 1 px 0.37559 1 1 py 0.80005 3 1 px -0.91150
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3 1 py -0.56391 3 3 px 0.27376 3 3 py 0.32130 5 3 s -0.26073
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9.3 1.00000 0.00000 1 2 s -0.59077 1 5 s -0.71114 1 1 px -1.18533 3 2 s 0.59370
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3 4 s 0.45908 3 5 s 0.56059 3 1 px -0.77663 3 1 py 1.03598
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3 3 py -0.41529
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1.4 1.00000 0.00000 1 1 pz 0.49803 3 1 pz 0.77785
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2.4 1.00000 0.00000 1 1 pz 1.00344 3 1 pz -1.05462 3 3 pz 0.33753
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CI Coefficients of symmetry 1
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=============================
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2220 20 22000 20 0.95074416
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2220 22 22000 00 -0.11122935
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2220 02 22000 20 -0.08201088
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2220 ab 22000 ba 0.07379342
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2220 ba 22000 ab 0.07379342
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2220 aa 22000 bb -0.06709446
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2220 bb 22000 aa -0.06709446
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2220 20 22000 02 -0.05619598
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2220 00 22000 22 -0.05250568
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Energy: -226.85622622
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CI Coefficients of symmetry 3
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=============================
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22a0 20 22b00 20 0.65361463
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22b0 20 22a00 20 -0.65361463
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2220 2a 2ab00 b0 -0.08772686
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2220 2b 2ba00 a0 -0.08772686
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2220 2b 2ab00 a0 0.06955775
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2220 2a 2ba00 b0 0.06955775
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22a0 22 22b00 00 -0.06588708
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22b0 22 22a00 00 0.06588708
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22a0 02 22b00 20 -0.05610260
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22b0 02 22a00 20 0.05610260
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2a20 20 22b00 20 0.05068143
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2b20 20 22a00 20 -0.05068143
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Energy: -226.59753317
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -226.856226215885
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Nuclear energy 101.97681114
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Kinetic energy 227.47775041
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One electron energy -512.99586469
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Two electron energy 184.16282734
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Virial ratio 1.99726776
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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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=====================
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!MCSCF STATE 1.3 Energy -226.597533170092
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Nuclear energy 101.97681114
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Kinetic energy 225.81860282
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One electron energy -506.37095121
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Two electron energy 177.79660690
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Virial ratio 2.00344936
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!MCSCF STATE 1.3 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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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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No non-zero expectation values
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMX|1.3> 0.075197885250 au = 0.191121441193 Debye
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!MCSCF trans <1.1|DMY|1.3> -0.551962315548 au = -1.402856381950 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 -20.68769 3 1 s 0.99815
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2.1 2.00000 -11.40034 1 1 s 1.00032
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3.1 2.00000 -1.27624 3 2 s 0.88873
|
|
4.1 2.00000 -0.93017 1 2 s -0.67439 1 1 py -0.35335 3 2 s 0.30170 5 1 s -0.64092
|
|
5 3 s 0.37296
|
|
5.1 1.97837 -0.97800 1 2 s -0.44387 1 1 px -0.38689 1 1 py 0.42132 3 1 px 0.70666
|
|
3 1 py -0.26507
|
|
6.1 1.98515 -0.82375 1 2 s -0.25035 1 1 px 0.61952 1 1 py 0.42697 3 1 py 0.52250
|
|
7.1 1.51966 -0.42558 1 1 px -0.35260 1 1 py -0.34048 3 1 px 0.46674 3 1 py 0.68774
|
|
5 1 s -0.42106
|
|
8.1 0.02166 0.96243 1 2 s -0.85348 1 1 px -1.09018 1 1 py 0.43597 3 2 s 0.64137
|
|
3 4 s 0.52315 3 5 s 0.40998 3 1 px -1.01821 3 1 py 0.80043
|
|
5 2 s -0.26220
|
|
1.2 1.94052 -0.65161 1 1 pz 0.56378 3 1 pz 0.69722
|
|
2.2 0.09384 0.08467 1 1 pz 0.77761 3 1 pz -1.03187 3 3 pz 0.27087
|
|
1.3 2.00000 -20.68769 3 1 s 0.99830
|
|
2.3 2.00000 -11.39979 1 1 s 1.00003
|
|
3.3 2.00000 -1.25551 3 2 s 0.93025
|
|
4.3 2.00000 -0.84720 1 2 s 0.58066 1 1 py 0.52217 5 1 s 0.73829 5 3 s -0.37270
|
|
5.3 1.97835 -1.02140 1 2 s -0.46970 1 1 px -0.46399 1 1 py 0.31845 3 1 px 0.67633
|
|
3 1 py -0.32521
|
|
6.3 1.96503 -0.58526 3 1 px 0.38367 3 1 py 0.84898
|
|
7.3 0.50008 0.01723 1 5 s -1.48031 1 3 py 0.32496 1 4 px 0.62457 1 4 py 0.78787
|
|
5 3 s -0.57587 5 4 s -2.68104
|
|
8.3 0.02903 0.61983 1 2 s -0.85589 1 1 px 0.33457 1 1 py 0.80353 3 1 px -0.94104
|
|
3 1 py -0.53741 3 3 px 0.27508 3 3 py 0.30709 5 3 s -0.26657
|
|
9.3 0.02093 0.91719 1 2 s -0.56563 1 5 s -0.70364 1 1 px -1.20089 3 2 s 0.58464
|
|
3 4 s 0.45613 3 5 s 0.55792 3 1 px -0.74278 3 1 py 1.04890
|
|
3 3 py -0.42546
|
|
1.4 1.91796 -0.59109 1 1 pz 0.47295 3 1 pz 0.80382
|
|
2.4 0.04944 0.33617 1 1 pz 1.01551 3 1 pz -1.03496 3 3 pz 0.33707
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2220 20 22000 20 0.94830792
|
|
2220 22 22000 00 -0.11119024
|
|
2220 02 22000 20 -0.08013597
|
|
2220 ab 22000 ba 0.07235555
|
|
2220 ba 22000 ab 0.07235555
|
|
2220 aa 22000 bb -0.06707654
|
|
2220 bb 22000 aa -0.06707654
|
|
2220 20 22000 02 -0.05520295
|
|
2220 00 22000 22 -0.05249901
|
|
|
|
Energy: -226.85622622
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a0 20 22b00 20 0.65659704
|
|
22b0 20 22a00 20 -0.65659704
|
|
2220 2a 2ab00 b0 -0.08834123
|
|
2220 2b 2ba00 a0 -0.08834123
|
|
2220 2b 2ab00 a0 0.07017455
|
|
2220 2a 2ba00 b0 0.07017455
|
|
22a0 22 22b00 00 -0.06587585
|
|
22b0 22 22a00 00 0.06587585
|
|
22a0 02 22b00 20 -0.05673276
|
|
22b0 02 22a00 20 0.05673276
|
|
|
|
Energy: -226.59753317
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 545.06 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 56.30 47.08 9.10 0.01
|
|
REAL TIME * 63.51 SEC
|
|
DISK USED * 1.67 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: 30
|
|
Maximum number of shells: 9
|
|
Maximum number of spin couplings: 1430
|
|
|
|
Reference space: 51039 conf 184796 CSFs
|
|
N elec internal: 2184507 conf 13373646 CSFs
|
|
N-1 el internal: 2691813 conf 29954223 CSFs
|
|
N-2 el internal: 1527893 conf 27596239 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 12
|
|
Maximum number of open shell orbitals in internal spaces: 16
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 13 ( 4 2 5 2 )
|
|
Number of external orbitals: 209 ( 68 37 67 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.86 sec, npass= 1 Memory used: 2.28 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.85622622
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.52D-02
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions:29954223
|
|
|
|
Number of internal configurations: 3347618
|
|
Number of singly external configurations: 1569658459
|
|
Number of doubly external configurations: 1617428
|
|
Total number of contracted configurations: 1574623505
|
|
Total number of uncontracted configurations:***********
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62694571
|
|
Zeroth-order valence energy: -16.60428530
|
|
Zeroth-order total energy: -145.25441987
|
|
First-order energy: -81.60180634
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 274.53 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:68332757 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 1.05039927 -0.01511978 -226.87134600 -0.01511978 -0.55416061 0.50D-01 0.73D-01 1199.23
|
|
2 1 1 1.12339973 -0.58759937 -227.44382558 -0.57247959 0.00091855 0.88D-03 0.63D-03 2705.21
|
|
3 1 1 1.12276815 -0.59242823 -227.44865444 -0.00482886 -0.00369542 0.47D-04 0.12D-04 4208.23
|
|
4 1 1 1.12326959 -0.59274021 -227.44896643 -0.00031199 0.00015418 0.21D-05 0.77D-06 5700.15
|
|
5 1 1 1.12335742 -0.59277403 -227.44900024 -0.00003381 -0.00012938 0.15D-06 0.33D-07 7196.78
|
|
6 1 1 1.12336939 -0.59277795 -227.44900417 -0.00000393 0.00000848 0.11D-07 0.24D-08 8679.81
|
|
7 1 1 1.12337411 -0.59277946 -227.44900567 -0.00000150 -0.00000622 0.97D-09 0.15D-09 10176.26
|
|
8 1 1 1.12337454 -0.59277953 -227.44900574 -0.00000007 0.00000054 0.96D-10 0.12D-10 11659.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12337454 -0.55576717 -227.41199338
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00813036 0.00319933
|
|
Space S -0.17446851 0.05009531
|
|
Space P -0.37316829 0.07007990
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.0%
|
|
S 18.1% 49.3%
|
|
P 0.2% 22.0% 0.0%
|
|
|
|
Initialization: 2.7%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 11659.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00319933 gnorms= 0.05009531 gnormp= 0.07007990 gnorm= 1.12337454
|
|
ecorri= -0.00813036 ecorrs= -0.17446851 ecorrp= -0.37316829 ecorr= -0.59277953
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222020222200020 0.9483079
|
|
222220//2222000\\ -0.1161808
|
|
22222022222200000 -0.1111894
|
|
22222002222200020 -0.0801368
|
|
222220/\2222000/\ -0.0776340
|
|
222220/\222200020 0.0601369
|
|
22222020222200002 -0.0552036
|
|
22222000222200022 -0.0524985
|
|
|
|
|
|
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 0.00319933 -0.00813031 0.57543540
|
|
Singles 0.05009531 -0.17446822 -0.37217484
|
|
Pairs 0.07007990 -0.37316812 -0.79604009
|
|
Total 1.12337454 -0.55576666 -0.59277953
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85622622
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.30784596
|
|
One electron energy -511.87543317
|
|
Two electron energy 182.44961629
|
|
Virial quotient -1.00062101
|
|
Correlation energy -0.59277953
|
|
!RSPT2 STATE 1.1 Energy -227.449005744615
|
|
|
|
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> -227.405722954855
|
|
|
|
Correlation energy -0.61729063
|
|
!RSPT3 STATE 1.1 Energy -227.473516846539
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 545.06 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 158092.45 158036.15 47.08 9.10 0.01
|
|
REAL TIME * 158604.63 SEC
|
|
DISK USED * 59.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 9
|
|
Maximum number of spin couplings: 1430
|
|
|
|
Reference space: 50772 conf 184096 CSFs
|
|
N elec internal: 2184507 conf 13373646 CSFs
|
|
N-1 el internal: 2689773 conf 29952815 CSFs
|
|
N-2 el internal: 1523645 conf 27593897 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 12
|
|
Maximum number of open shell orbitals in internal spaces: 16
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 13 ( 4 2 5 2 )
|
|
Number of external orbitals: 209 ( 68 37 67 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 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 -226.59753317
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions:29952815
|
|
|
|
Number of internal configurations: 3345028
|
|
Number of singly external configurations: 1569585486
|
|
Number of doubly external configurations: 1617428
|
|
Total number of contracted configurations: 1574547942
|
|
Total number of uncontracted configurations:***********
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.36D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62694571
|
|
Zeroth-order valence energy: -20.04937601
|
|
Zeroth-order total energy: -148.69951058
|
|
First-order energy: -77.89802259
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 272.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:68320660 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 1.05946673 -0.01784002 -226.61537319 -0.01784002 -0.52071642 0.59D-01 0.63D-01 1295.60
|
|
2 1 1 1.12978262 -0.57519526 -227.17272843 -0.55735524 -0.00376633 0.87D-03 0.37D-03 2807.73
|
|
3 1 1 1.13485428 -0.58122765 -227.17876082 -0.00603239 -0.00314971 0.42D-04 0.74D-05 4293.18
|
|
4 1 1 1.13551196 -0.58157425 -227.17910742 -0.00034660 -0.00016416 0.22D-05 0.47D-06 5787.95
|
|
5 1 1 1.13567703 -0.58163137 -227.17916454 -0.00005712 -0.00010726 0.20D-06 0.24D-07 7273.74
|
|
6 1 1 1.13570804 -0.58164107 -227.17917424 -0.00000970 -0.00001026 0.18D-07 0.20D-08 8759.98
|
|
7 1 1 1.13571819 -0.58164422 -227.17917739 -0.00000315 -0.00000538 0.26D-08 0.16D-09 10250.60
|
|
8 1 1 1.13572042 -0.58164483 -227.17917800 -0.00000061 -0.00000074 0.34D-09 0.15D-10 11736.09
|
|
9 1 1 1.13572131 -0.58164507 -227.17917824 -0.00000024 -0.00000036 0.61D-10 0.15D-11 13245.16
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13572131 -0.54092868 -227.13846185
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01056412 0.00475625
|
|
Space S -0.18907418 0.06528667
|
|
Space P -0.34129038 0.06567839
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.1%
|
|
S 18.0% 49.6%
|
|
P 0.2% 22.2% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 13245.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00475625 gnorms= 0.06528667 gnormp= 0.06567839 gnorm= 1.13572131
|
|
ecorri= -0.01056412 ecorrs= -0.18907418 ecorrp= -0.34129038 ecorr= -0.58164507
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/0202222\0020 0.9285685
|
|
2222202/222/\00\0 -0.1530114
|
|
2222/0222222\0000 -0.0931613
|
|
2222/0//2222\00\\ -0.0825058
|
|
2222/0022222\0020 -0.0802330
|
|
2222/020222/\\020 -0.0708575
|
|
2222/0/\2222\00/\ -0.0638598
|
|
2222/020222\/\020 0.0549640
|
|
222/20202222\0020 0.0547094
|
|
222/20202222\00/\ -0.0525594
|
|
2222202/222\/00\0 0.0520080
|
|
|
|
|
|
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 0.00475625 -0.01056411 0.55892632
|
|
Singles 0.06528667 -0.18907407 -0.40661195
|
|
Pairs 0.06567839 -0.34129035 -0.73395945
|
|
Total 1.13572131 -0.54092852 -0.58164507
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.59753317
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 226.74122374
|
|
One electron energy -506.84814580
|
|
Two electron energy 177.69215642
|
|
Virial quotient -1.00193152
|
|
Correlation energy -0.58164507
|
|
!RSPT2 STATE 1.3 Energy -227.179178240516
|
|
|
|
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> -227.116048416725
|
|
|
|
Correlation energy -0.58888884
|
|
!RSPT3 STATE 1.3 Energy -227.186422006712
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 545.06 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
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2143
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MCSCF
|
|
|
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PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
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CPU TIMES * 321535.75 163443.30 158036.15 47.08 9.10 0.01
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REAL TIME * 322641.02 SEC
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DISK USED * 59.34 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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IPEA shift= 0.25
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|
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Level shift= 0.30
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|
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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|
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Number of optimized states: 1 Roots: 1
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Number of reference states: 1 Roots: 1
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Reference symmetry: 1 Singlet
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Number of electrons: 30
|
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Maximum number of shells: 9
|
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Maximum number of spin couplings: 1430
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Reference space: 51039 conf 184796 CSFs
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N elec internal: 2184507 conf 13373646 CSFs
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N-1 el internal: 2691813 conf 29954223 CSFs
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N-2 el internal: 1527893 conf 27596239 CSFs
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Number of electrons in valence space: 22
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Maximum number of open shell orbitals in reference space: 12
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Maximum number of open shell orbitals in internal spaces: 16
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Number of core orbitals: 4 ( 2 0 2 0 )
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Number of closed-shell orbitals: 4 ( 2 0 2 0 )
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Number of active orbitals: 13 ( 4 2 5 2 )
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Number of external orbitals: 209 ( 68 37 67 37 )
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 2
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -226.85622622
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.52D-02
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Number of N-2 electron functions: 289
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Number of N-1 electron functions:29954223
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Number of internal configurations: 3347618
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Number of singly external configurations: 1569658459
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Number of doubly external configurations: 1617428
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Total number of contracted configurations: 1574623505
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Total number of uncontracted configurations:***********
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.34D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 101.97681114
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Core energy: -230.62694571
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Zeroth-order valence energy: -11.20285403
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Zeroth-order total energy: -139.85298860
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First-order energy: -87.00323761
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Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 288.86 seconds.
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Energy denominators for pairs finished in 0 passes. Storage:68332757 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 1 1.04711943 -0.01413583 -226.87036205 -0.01413583 -0.55064452 0.47D-01 0.72D-01 1227.16
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2 1 1 1.12031897 -0.58359348 -227.43981970 -0.56945765 0.00071532 0.73D-03 0.59D-03 2768.17
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|
3 1 1 1.11958373 -0.58816902 -227.44439524 -0.00457554 -0.00351704 0.38D-04 0.10D-04 4331.76
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4 1 1 1.12007326 -0.58846350 -227.44468972 -0.00029448 0.00013181 0.14D-05 0.66D-06 5901.94
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5 1 1 1.12015352 -0.58849402 -227.44472024 -0.00003052 -0.00011742 0.93D-07 0.25D-07 7507.13
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6 1 1 1.12016503 -0.58849773 -227.44472395 -0.00000371 0.00000663 0.55D-08 0.18D-08 9078.64
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7 1 1 1.12016917 -0.58849905 -227.44472527 -0.00000132 -0.00000528 0.40D-09 0.10D-09 10646.86
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8 1 1 1.12016959 -0.58849912 -227.44472534 -0.00000007 0.00000037 0.29D-10 0.75D-11 12195.67
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Energies without level shift correction:
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|
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8 1 1 1.12016959 -0.55244824 -227.40867446
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Energy contributions for state 1.1:
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===================================
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Energy contr. SQ.Norm of FOWF
|
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Space I -0.00797991 0.00305635
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Space S -0.17188185 0.04733800
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Space P -0.37258648 0.06977524
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 5.8%
|
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S 17.8% 49.3%
|
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P 0.2% 22.5% 0.0%
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|
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Initialization: 2.7%
|
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Other: 1.7%
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|
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Total CPU: 12195.7 seconds
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=====================================
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gnormi= 1.00305635 gnorms= 0.04733800 gnormp= 0.06977524 gnorm= 1.12016959
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ecorri= -0.00797991 ecorrs= -0.17188185 ecorrp= -0.37258648 ecorr= -0.58849912
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|
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Reference coefficients greater than 0.0500000
|
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=============================================
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22222020222200020 0.9483079
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222220//2222000\\ -0.1161808
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22222022222200000 -0.1111894
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22222002222200020 -0.0801368
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222220/\2222000/\ -0.0776340
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222220/\222200020 0.0601369
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22222020222200002 -0.0552036
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22222000222200022 -0.0524985
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RESULTS FOR STATE 1.1
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=====================
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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
|
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00305635 -0.00797987 0.57149743
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Singles 0.04733800 -0.17188163 -0.36619631
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Pairs 0.06977524 -0.37258634 -0.79380024
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Total 1.12016959 -0.55244784 -0.58849912
|
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -226.85622622
|
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Nuclear energy 101.97681114
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Kinetic energy 227.37359525
|
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One electron energy -511.99675225
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Two electron energy 182.57521577
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Virial quotient -1.00031283
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Correlation energy -0.58849912
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!RSPT2 STATE 1.1 Energy -227.444725338325
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Properties without orbital relaxation:
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!RSPT2 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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!RSPT expec <1.1|H|1.1> -227.406990790582
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Correlation energy -0.61694974
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!RSPT3 STATE 1.1 Energy -227.473175953857
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**********************************************************************************************************************************
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|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 545.06 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 494747.29 173211.54 163443.30 158036.15 47.08 9.10 0.01
|
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REAL TIME * 496455.12 SEC
|
|
DISK USED * 59.34 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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|
|
|
|
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
|
|
|
|
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 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 9
|
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Maximum number of spin couplings: 1430
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|
|
|
Reference space: 50772 conf 184096 CSFs
|
|
N elec internal: 2184507 conf 13373646 CSFs
|
|
N-1 el internal: 2689773 conf 29952815 CSFs
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N-2 el internal: 1523645 conf 27593897 CSFs
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|
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Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 12
|
|
Maximum number of open shell orbitals in internal spaces: 16
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|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 13 ( 4 2 5 2 )
|
|
Number of external orbitals: 209 ( 68 37 67 37 )
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|
|
|
Molecular orbitals read from record 2142.2 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)
|
|
|
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State Reference Energy
|
|
1 -226.59753317
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|
|
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions:29952815
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|
|
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Number of internal configurations: 3345028
|
|
Number of singly external configurations: 1569585486
|
|
Number of doubly external configurations: 1617428
|
|
Total number of contracted configurations: 1574547942
|
|
Total number of uncontracted configurations:***********
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.36D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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|
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Nuclear energy: 101.97681114
|
|
Core energy: -230.62694571
|
|
Zeroth-order valence energy: -14.92107877
|
|
Zeroth-order total energy: -143.57121334
|
|
First-order energy: -83.02631983
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|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 302.70 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:68320660 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 1.05069636 -0.01520891 -226.61274208 -0.01520891 -0.51167530 0.51D-01 0.62D-01 1350.08
|
|
2 1 1 1.11812467 -0.56187177 -227.15940494 -0.54666287 -0.00335335 0.65D-03 0.35D-03 2896.45
|
|
3 1 1 1.12242242 -0.56725907 -227.16479224 -0.00538729 -0.00284179 0.27D-04 0.64D-05 4462.57
|
|
4 1 1 1.12294437 -0.56753938 -227.16507255 -0.00028032 -0.00013181 0.11D-05 0.36D-06 6018.91
|
|
5 1 1 1.12305729 -0.56757878 -227.16511195 -0.00003940 -0.00008783 0.66D-07 0.16D-07 7560.70
|
|
6 1 1 1.12307701 -0.56758491 -227.16511808 -0.00000613 -0.00000736 0.41D-08 0.11D-08 9096.95
|
|
7 1 1 1.12308231 -0.56758657 -227.16511974 -0.00000166 -0.00000382 0.30D-09 0.74D-10 10670.08
|
|
8 1 1 1.12308337 -0.56758683 -227.16512000 -0.00000027 -0.00000045 0.23D-10 0.60D-11 12314.81
|
|
9 1 1 1.12308369 -0.56758691 -227.16512008 -0.00000008 -0.00000020 0.20D-11 0.47D-12 13943.93
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|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12308369 -0.53066180 -227.12819497
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|
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Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01005986 0.00418146
|
|
Space S -0.18151988 0.05473808
|
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Space P -0.33908206 0.06416415
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|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.9%
|
|
S 17.4% 49.4%
|
|
P 0.2% 22.8% 0.0%
|
|
|
|
Initialization: 2.5%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 13943.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00418146 gnorms= 0.05473808 gnormp= 0.06416415 gnorm= 1.12308369
|
|
ecorri= -0.01005986 ecorrs= -0.18151988 ecorrp= -0.33908206 ecorr= -0.56758691
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
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2222/0202222\0020 0.9285685
|
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2222202/222/\00\0 -0.1530114
|
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2222/0222222\0000 -0.0931613
|
|
2222/0//2222\00\\ -0.0825058
|
|
2222/0022222\0020 -0.0802330
|
|
2222/020222/\\020 -0.0708575
|
|
2222/0/\2222\00/\ -0.0638598
|
|
2222/020222\/\020 0.0549640
|
|
222/20202222\0020 0.0547094
|
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222/20202222\00/\ -0.0525594
|
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2222202/222\/00\0 0.0520080
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|
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RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
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Internals 0.00418146 -0.01005985 0.54606711
|
|
Singles 0.05473808 -0.18151982 -0.38830114
|
|
Pairs 0.06416415 -0.33908204 -0.72535288
|
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Total 1.12308369 -0.53066171 -0.56758691
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
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|
|
|
Reference energy -226.59753317
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 226.64634683
|
|
One electron energy -506.69896154
|
|
Two electron energy 177.55703032
|
|
Virial quotient -1.00228891
|
|
Correlation energy -0.56758691
|
|
!RSPT2 STATE 1.3 Energy -227.165120080080
|
|
|
|
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> -227.122565734777
|
|
|
|
Correlation energy -0.58965552
|
|
!RSPT3 STATE 1.3 Energy -227.187188691798
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 545.06 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 670504.00 175756.70 173211.54 163443.30 158036.15 47.08 9.10 0.01
|
|
REAL TIME * 674238.60 SEC
|
|
DISK USED * 59.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -227.187188691798
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-227.18718869 -227.47317595 -227.18642201 -227.47351685 -226.59753317
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|