1291 lines
53 KiB
Plaintext
1291 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1197326/molpro.X11VxkjOsJ/
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Global scratch directory : /state/partition1/1197326/molpro.X11VxkjOsJ/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197326/molpro.X11VxkjOsJ/
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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= 0.01 sec
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***,C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-)(u) states
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memory,2000,m
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file,2,c2n2_cas8_avtz_stv2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 1.30401924
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C 0.00000000 0.00000000 -1.30401924
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N 0.00000000 0.00000000 3.49784121
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N 0.00000000 0.00000000 -3.49784121}
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BASIS=AVTZ
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INT
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{MULTI
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occ,5,2,2,0,4,2,2,0
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closed,5,0,0,0,4,0,0,0
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pspace,1.0
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wf,26,1,0
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wf,26,8,0
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expec2,lzz
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,8,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,8,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.12 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 * C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-)(u) s
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64 bit serial version DATE: 01-Feb-22 TIME: 22:36:04
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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 c2n2_cas8_avtz_stv2.wfu assigned. Implementation=df Size= 21.62 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 = 26.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(2) = 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.60000000
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_EHOMO = -0.49247360
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_LUMO = 2.20000000
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_ELUMO = 0.06202274
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_ENERGY(1:2) = -184.81071610 -184.54829713
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 76.59035944
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 30-Jul-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYANOGEN/molpro.xml
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_PGROUP = D2h
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_TIME = 12:06:41
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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_LZLZ(1:2) = 0.00000000 -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 21.62 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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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 * 0.40 SEC
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DISK USED * 33.10 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 N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 1.304019240
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2 C 6.00 0.000000000 0.000000000 -1.304019240
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3 N 7.00 0.000000000 0.000000000 3.497841210
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4 N 7.00 0.000000000 0.000000000 -3.497841210
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Bond lengths in Bohr (Angstrom)
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1-2 2.608038480 1-3 2.193821970 2-4 2.193821970
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( 1.380114529) ( 1.160920591) ( 1.160920591)
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Bond angles
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1-2-4 179.99999829 2-1-3 179.99999829
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 268
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NUMBER OF SYMMETRY AOS: 232
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NUMBER OF CONTRACTIONS: 184 ( 38Ag + 22B3u + 22B2u + 10B1g + 38B1u + 22B2g + 22B3g + 10Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 16 ( 4Ag + 2B3u + 2B2u + 0B1g + 4B1u + 2B2g + 2B3g + 0Au )
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NUCLEAR REPULSION ENERGY 76.59035944
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EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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Eigenvalues of metric
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1 0.196E-03 0.104E-02 0.134E-02 0.158E-02 0.228E-02 0.304E-02 0.124E-01 0.189E-01
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2 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00
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3 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00
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4 0.385E-01 0.160E+00 0.381E+00 0.467E+00 0.552E+00 0.786E+00 0.122E+01 0.180E+01
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5 0.666E-05 0.306E-04 0.201E-03 0.479E-03 0.840E-03 0.203E-02 0.395E-02 0.136E-01
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6 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00
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7 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00
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8 0.154E-01 0.367E-01 0.105E+00 0.259E+00 0.441E+00 0.530E+00 0.879E+00 0.108E+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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136.315 MB (compressed) written to integral file ( 60.8%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18846102. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15999678 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 28069120. AND WROTE 15497142. INTEGRALS IN 46 RECORDS. CPU TIME: 0.56 SEC, REAL TIME: 0.67 SEC
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SORT2 READ 15497142. AND WROTE 18846102. INTEGRALS IN 520 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.61 SEC
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FILE SIZES: FILE 1: 167.1 MBYTE, FILE 4: 193.0 MBYTE, TOTAL: 360.1 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 19 120.80 500 700 610 900 950 970 1002 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 21.62 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 3.47 3.35 0.01
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REAL TIME * 4.27 SEC
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DISK USED * 365.13 MB
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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: 9 ( 5 0 0 0 4 0 0 0 )
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Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
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Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
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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: 468 (1252 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=8
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Number of states: 1
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Number of CSFs: 432 (1216 determinants, 4900 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 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: 461 ( 0 closed/active, 301 closed/virtual, 0 active/active, 160 active/virtual )
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Total number of variables: 2929
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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 8 42 0 -184.67950661 -184.67950661 -0.00000000 0.00002060 0.00000001 0.00000003 0.16E-07 0.27
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.14E-07)
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Final energy: -184.67950661
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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 0.99879
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2.1 2.00000 0.00000 1 1 s 1.00040
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3.1 2.00000 0.00000 1 2 s 0.67290 1 1 pz 0.25214 3 2 s 0.69026 3 1 pz -0.28643
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4.1 2.00000 0.00000 1 2 s -0.62480 1 1 pz 0.71979 3 2 s 0.39447
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5.1 2.00000 0.00000 1 1 pz -0.49120 3 2 s 0.48815 3 1 pz 0.77354
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1.2 1.00000 0.00000 1 1 px 0.70157 3 1 px 0.55023
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2.2 1.00000 0.00000 1 1 px -0.62185 3 1 px 0.86647
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1.3 1.00000 0.00000 1 1 py 0.70157 3 1 py 0.55023
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2.3 1.00000 0.00000 1 1 py -0.62185 3 1 py 0.86647
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1.5 2.00000 0.00000 3 1 s 0.99955
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2.5 2.00000 0.00000 1 1 s 0.99899
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3.5 2.00000 0.00000 1 2 s 0.52894 1 1 pz 0.41267 1 3 pz -0.31286 3 2 s 0.76771
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3 1 pz -0.30197
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4.5 2.00000 0.00000 1 2 s -0.43105 1 1 pz -0.27883 3 2 s 0.54648 3 1 pz 0.73657
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1.6 1.00000 0.00000 1 1 px 0.55382 3 1 px 0.74471
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2.6 1.00000 0.00000 1 1 px 1.14826 3 1 px -0.90368
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1.7 1.00000 0.00000 1 1 py 0.55382 3 1 py 0.74471
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2.7 1.00000 0.00000 1 1 py 1.14826 3 1 py -0.90368
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CI Coefficients of symmetry 1
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=============================
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20 20 20 20 0.92897875
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20 22 20 00 -0.11532764
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22 20 00 20 -0.11532764
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2a 2b b0 a0 -0.07493856
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2b 2a a0 b0 -0.07493856
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20 02 20 20 -0.07085363
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02 20 20 20 -0.07085363
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20 ba 20 ab -0.06842353
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20 ab 20 ba -0.06842353
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ba 20 ab 20 -0.06842353
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ab 20 ba 20 -0.06842353
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20 bb 20 aa 0.05209836
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20 aa 20 bb 0.05209836
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aa 20 bb 20 0.05209836
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bb 20 aa 20 0.05209836
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Energy: -184.81071610
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CI Coefficients of symmetry 8
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=============================
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2a 20 20 b0 0.46461604
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2b 20 20 a0 -0.46461604
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20 2a b0 20 -0.46461604
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20 2b a0 20 0.46461604
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20 b0 2a 20 0.09113930
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20 a0 2b 20 -0.09113930
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b0 20 20 2a -0.09113930
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a0 20 20 2b 0.09113930
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22 a0 b0 20 -0.05310672
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22 b0 a0 20 0.05310672
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b0 22 20 a0 -0.05310672
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a0 22 20 b0 0.05310672
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Energy: -184.54829713
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -184.810716103349
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Nuclear energy 76.59035944
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Kinetic energy 184.54103124
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One electron energy -400.64952831
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Two electron energy 139.24845277
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Virial ratio 2.00146138
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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 1.8
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=====================
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!MCSCF STATE 1.8 Energy -184.548297126373
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Nuclear energy 76.59035944
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Kinetic energy 184.94720527
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One electron energy -400.51200511
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Two electron energy 139.37334855
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Virial ratio 1.99784312
|
|
|
|
!MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000
|
|
!MCSCF expec <1.8|LZLZ|1.8> -0.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62673 3 1 s 0.99879
|
|
2.1 2.00000 -11.33299 1 1 s 1.00040
|
|
3.1 2.00000 -1.29068 1 2 s 0.67290 1 1 pz 0.25214 3 2 s 0.69026 3 1 pz -0.28643
|
|
4.1 2.00000 -0.95751 1 2 s -0.62480 1 1 pz 0.71979 3 2 s 0.39447
|
|
5.1 2.00000 -0.61281 1 1 pz -0.49120 3 2 s 0.48815 3 1 pz 0.77354
|
|
1.2 1.93476 -0.57241 1 1 px 0.69888 3 1 px 0.55397
|
|
2.2 0.31514 0.04038 1 1 px -0.62488 3 1 px 0.86408
|
|
1.3 1.93476 -0.57241 1 1 py 0.69888 3 1 py 0.55397
|
|
2.3 0.31514 0.04038 1 1 py -0.62488 3 1 py 0.86408
|
|
1.5 2.00000 -15.62673 3 1 s 0.99955
|
|
2.5 2.00000 -11.33179 1 1 s 0.99899
|
|
3.5 2.00000 -1.26647 1 2 s 0.52894 1 1 pz 0.41267 1 3 pz -0.31286 3 2 s 0.76771
|
|
3 1 pz -0.30197
|
|
4.5 2.00000 -0.62991 1 2 s -0.43105 1 1 pz -0.27883 3 2 s 0.54648 3 1 pz 0.73657
|
|
1.6 1.69882 -0.44626 1 1 px 0.55902 3 1 px 0.74061
|
|
2.6 0.05128 0.39176 1 1 px 1.14574 3 1 px -0.90705
|
|
1.7 1.69882 -0.44626 1 1 py 0.55902 3 1 py 0.74061
|
|
2.7 0.05128 0.39176 1 1 py 1.14574 3 1 py -0.90705
|
|
|
|
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
|
|
=============================
|
|
|
|
20 20 20 20 0.92935351
|
|
20 22 20 00 -0.11539929
|
|
22 20 00 20 -0.11539929
|
|
2a 2b b0 a0 -0.07502005
|
|
2b 2a a0 b0 -0.07502005
|
|
20 02 20 20 -0.07090731
|
|
02 20 20 20 -0.07090731
|
|
20 ba 20 ab -0.06832714
|
|
20 ab 20 ba -0.06832714
|
|
ba 20 ab 20 -0.06832714
|
|
ab 20 ba 20 -0.06832714
|
|
20 bb 20 aa 0.05211809
|
|
20 aa 20 bb 0.05211809
|
|
aa 20 bb 20 0.05211809
|
|
bb 20 aa 20 0.05211809
|
|
|
|
Energy: -184.81071610
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
2a 20 20 b0 0.46432989
|
|
2b 20 20 a0 -0.46432989
|
|
20 2a b0 20 -0.46432989
|
|
20 2b a0 20 0.46432989
|
|
20 b0 2a 20 0.09143223
|
|
20 a0 2b 20 -0.09143223
|
|
b0 20 20 2a -0.09143223
|
|
a0 20 20 2b 0.09143223
|
|
22 b0 a0 20 0.05297183
|
|
22 a0 b0 20 -0.05297183
|
|
b0 22 20 a0 -0.05297183
|
|
a0 22 20 b0 0.05297183
|
|
|
|
Energy: -184.54829713
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 3.96 0.48 3.35 0.01
|
|
REAL TIME * 4.81 SEC
|
|
DISK USED * 365.13 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.11 sec, npass= 1 Memory used: 0.50 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.81071610
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 1902220
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2213562
|
|
Total number of uncontracted configurations: 125836024
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50246915
|
|
Zeroth-order valence energy: -13.54572203
|
|
Zeroth-order total energy: -131.45783174
|
|
First-order energy: -53.35288436
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.04963036 -0.01488911 -184.82560521 -0.01488911 -0.46541713 0.50D-01 0.68D-01 0.92
|
|
2 1 1 1.12007572 -0.50645250 -185.31716860 -0.49156339 0.00094361 0.84D-04 0.13D-03 1.67
|
|
3 1 1 1.11985504 -0.50706722 -185.31778333 -0.00061472 -0.00047194 0.96D-06 0.30D-06 2.41
|
|
4 1 1 1.11991804 -0.50708946 -185.31780556 -0.00002224 0.00000507 0.35D-08 0.43D-08 3.15
|
|
5 1 1 1.11991849 -0.50708963 -185.31780573 -0.00000017 -0.00000229 0.51D-10 0.21D-10 3.90
|
|
6 1 1 1.11991887 -0.50708973 -185.31780583 -0.00000010 0.00000003 0.35D-12 0.29D-12 4.64
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.11991887 -0.47111407 -185.28183017
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00809620 0.00383872
|
|
Space S -0.14626668 0.04910649
|
|
Space P -0.31675119 0.06697366
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.3%
|
|
S 26.1% 20.0%
|
|
P 0.6% 31.2% 0.9%
|
|
|
|
Initialization: 7.3%
|
|
Other: 4.5%
|
|
|
|
Total CPU: 4.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00383872 gnorms= 0.04910649 gnormp= 0.06697366 gnorm= 1.11991887
|
|
ecorri= -0.00809620 ecorrs= -0.14626668 ecorrp= -0.31675119 ecorr= -0.50708973
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9293536
|
|
2222022222000 -0.1153986
|
|
2222220220020 -0.1153986
|
|
2222/2\22/0\0 0.1007965
|
|
222//2022\\20 0.0902717
|
|
22220//2220\\ 0.0902717
|
|
2222/2/22\0\0 0.0852916
|
|
222/\2022/\20 0.0845358
|
|
22220/\2220/\ 0.0845358
|
|
222/\/\222020 -0.0774258
|
|
22220/\22/\20 0.0752417
|
|
222/\202220/\ 0.0752417
|
|
2222002222020 -0.0709078
|
|
2220220222020 -0.0709078
|
|
222202022/\/\ -0.0541581
|
|
2222//022\02\ -0.0541094
|
|
222/02/222\\0 -0.0541094
|
|
|
|
|
|
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 0.00383872 -0.00809619 0.48966081
|
|
Singles 0.04910649 -0.14626667 -0.31487206
|
|
Pairs 0.06697366 -0.31675118 -0.68187848
|
|
Total 1.11991887 -0.47111404 -0.50708973
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.81071610
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.95172967
|
|
One electron energy -400.45537036
|
|
Two electron energy 138.54720508
|
|
Virial quotient -1.00197931
|
|
Correlation energy -0.50708973
|
|
!RSPT2 STATE 1.1 Energy -185.317805833399
|
|
|
|
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> -185.280539071342
|
|
|
|
Correlation energy -0.52616360
|
|
!RSPT3 STATE 1.1 Energy -185.336879708188
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 35.36 31.41 0.48 3.35 0.01
|
|
REAL TIME * 36.65 SEC
|
|
DISK USED * 365.13 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 8 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.54829713
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 1898980
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2210166
|
|
Total number of uncontracted configurations: 124795780
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50246915
|
|
Zeroth-order valence energy: -12.86751098
|
|
Zeroth-order total energy: -130.77962069
|
|
First-order energy: -53.76867643
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.06804985 -0.02041495 -184.56871208 -0.02041495 -0.50067493 0.68D-01 0.71D-01 0.90
|
|
2 1 1 1.14148383 -0.54708951 -185.09538664 -0.52667456 0.00101765 0.12D-03 0.17D-03 1.65
|
|
3 1 1 1.14127904 -0.54783690 -185.09613403 -0.00074739 -0.00056249 0.20D-05 0.52D-06 2.40
|
|
4 1 1 1.14136811 -0.54786851 -185.09616564 -0.00003161 0.00000915 0.11D-07 0.13D-07 3.14
|
|
5 1 1 1.14136855 -0.54786870 -185.09616582 -0.00000019 -0.00000357 0.32D-09 0.75D-10 3.88
|
|
6 1 1 1.14136927 -0.54786890 -185.09616603 -0.00000021 0.00000009 0.23D-11 0.30D-11 4.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.14136927 -0.50545812 -185.05375525
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00733580 0.00356824
|
|
Space S -0.17221234 0.06721632
|
|
Space P -0.32590999 0.07058472
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.7%
|
|
S 25.5% 21.0%
|
|
P 0.4% 31.1% 0.4%
|
|
|
|
Initialization: 4.5%
|
|
Other: 5.4%
|
|
|
|
Total CPU: 4.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00356824 gnorms= 0.06721632 gnormp= 0.07058472 gnorm= 1.14136927
|
|
ecorri= -0.00733580 ecorrs= -0.17221234 ecorrp= -0.32590999 ecorr= -0.54786890
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/202220\0 0.6566778
|
|
222202/22\020 -0.6566455
|
|
22220/0222\20 -0.1293071
|
|
222/02022202\ 0.1293020
|
|
2222/\/2220\0 0.0815509
|
|
222//2\22\020 0.0778473
|
|
22222/022\020 -0.0749154
|
|
222/0222220\0 0.0749123
|
|
2222/022220\0 -0.0640212
|
|
222022/22\020 0.0640175
|
|
222/\/222\020 -0.0572859
|
|
222/\2/22\0/\ -0.0565048
|
|
2222/2022\/\0 0.0542014
|
|
2222/\/22200\ -0.0511145
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00356824 -0.00733579 0.53196623
|
|
Singles 0.06721632 -0.17221232 -0.37332383
|
|
Pairs 0.07058472 -0.32590995 -0.70651130
|
|
Total 1.14136927 -0.50545807 -0.54786890
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.54829713
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 185.19006505
|
|
One electron energy -400.09105811
|
|
Two electron energy 138.40453264
|
|
Virial quotient -0.99949296
|
|
Correlation energy -0.54786890
|
|
!RSPT2 STATE 1.8 Energy -185.096166030116
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -185.033466005781
|
|
|
|
Correlation energy -0.55375683
|
|
!RSPT3 STATE 1.8 Energy -185.102053957009
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 66.23 30.87 31.41 0.48 3.35 0.01
|
|
REAL TIME * 67.92 SEC
|
|
DISK USED * 365.13 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.81071610
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 1902220
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2213562
|
|
Total number of uncontracted configurations: 125836024
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50246915
|
|
Zeroth-order valence energy: -9.18500545
|
|
Zeroth-order total energy: -127.09711516
|
|
First-order energy: -57.71360095
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.04739555 -0.01421867 -184.82493477 -0.01421867 -0.46185721 0.47D-01 0.67D-01 0.79
|
|
2 1 1 1.11688262 -0.50176752 -185.31248362 -0.48754885 0.00093512 0.75D-04 0.12D-03 1.53
|
|
3 1 1 1.11664383 -0.50234524 -185.31306134 -0.00057772 -0.00045216 0.85D-06 0.27D-06 2.28
|
|
4 1 1 1.11670274 -0.50236600 -185.31308210 -0.00002076 0.00000483 0.30D-08 0.38D-08 3.03
|
|
5 1 1 1.11670305 -0.50236613 -185.31308223 -0.00000013 -0.00000213 0.42D-10 0.18D-10 3.78
|
|
6 1 1 1.11670340 -0.50236622 -185.31308232 -0.00000009 0.00000002 0.27D-12 0.25D-12 4.52
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.11670340 -0.46735520 -185.27807130
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00786175 0.00358041
|
|
Space S -0.14389396 0.04687378
|
|
Space P -0.31559948 0.06624921
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.5%
|
|
S 26.3% 21.0%
|
|
P 0.4% 32.1% 0.4%
|
|
|
|
Initialization: 4.6%
|
|
Other: 5.5%
|
|
|
|
Total CPU: 4.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00358041 gnorms= 0.04687378 gnormp= 0.06624921 gnorm= 1.11670340
|
|
ecorri= -0.00786175 ecorrs= -0.14389396 ecorrp= -0.31559948 ecorr= -0.50236622
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9293536
|
|
2222022222000 -0.1153986
|
|
2222220220020 -0.1153986
|
|
2222/2\22/0\0 0.1007965
|
|
222//2022\\20 0.0902717
|
|
22220//2220\\ 0.0902717
|
|
2222/2/22\0\0 0.0852916
|
|
222/\2022/\20 0.0845358
|
|
22220/\2220/\ 0.0845358
|
|
222/\/\222020 -0.0774258
|
|
22220/\22/\20 0.0752417
|
|
222/\202220/\ 0.0752417
|
|
2222002222020 -0.0709078
|
|
2220220222020 -0.0709078
|
|
222202022/\/\ -0.0541581
|
|
2222//022\02\ -0.0541094
|
|
222/02/222\\0 -0.0541094
|
|
|
|
|
|
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 0.00358041 -0.00786175 0.48546479
|
|
Singles 0.04687378 -0.14389396 -0.30934700
|
|
Pairs 0.06624921 -0.31559947 -0.67848401
|
|
Total 1.11670340 -0.46735517 -0.50236622
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.81071610
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.93513605
|
|
One electron energy -400.44004859
|
|
Two electron energy 138.53660683
|
|
Virial quotient -1.00204367
|
|
Correlation energy -0.50236622
|
|
!RSPT2 STATE 1.1 Energy -185.313082319847
|
|
|
|
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> -185.282060264436
|
|
|
|
Correlation energy -0.52635162
|
|
!RSPT3 STATE 1.1 Energy -185.337067725837
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 97.55 31.32 30.87 31.41 0.48 3.35 0.01
|
|
REAL TIME * 99.68 SEC
|
|
DISK USED * 365.13 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 8 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.54829713
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 1898980
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2210166
|
|
Total number of uncontracted configurations: 124795780
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50246915
|
|
Zeroth-order valence energy: -8.81628411
|
|
Zeroth-order total energy: -126.72839382
|
|
First-order energy: -57.81990331
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.05687891 -0.01706367 -184.56536080 -0.01706367 -0.48677108 0.57D-01 0.69D-01 0.91
|
|
2 1 1 1.12778517 -0.52899306 -185.07729018 -0.51192939 0.00093544 0.90D-04 0.13D-03 1.67
|
|
3 1 1 1.12753135 -0.52960537 -185.07790250 -0.00061232 -0.00047356 0.11D-05 0.33D-06 2.41
|
|
4 1 1 1.12760512 -0.52963101 -185.07792814 -0.00002564 0.00000644 0.43D-08 0.59D-08 3.14
|
|
5 1 1 1.12760524 -0.52963109 -185.07792821 -0.00000007 -0.00000250 0.86D-10 0.28D-10 3.88
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.12760524 -0.49134952 -185.03964664
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00690268 0.00311641
|
|
Space S -0.16243500 0.05625706
|
|
Space P -0.32201184 0.06823177
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.2%
|
|
S 25.8% 19.6%
|
|
P 0.5% 29.1% 0.5%
|
|
|
|
Initialization: 5.4%
|
|
Other: 4.9%
|
|
|
|
Total CPU: 3.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00311641 gnorms= 0.05625706 gnormp= 0.06823177 gnorm= 1.12760524
|
|
ecorri= -0.00690268 ecorrs= -0.16243500 ecorrp= -0.32201184 ecorr= -0.52963109
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/202220\0 0.6566778
|
|
222202/22\020 -0.6566455
|
|
22220/0222\20 -0.1293071
|
|
222/02022202\ 0.1293020
|
|
2222/\/2220\0 0.0815509
|
|
222//2\22\020 0.0778473
|
|
22222/022\020 -0.0749154
|
|
222/0222220\0 0.0749123
|
|
2222/022220\0 -0.0640212
|
|
222022/22\020 0.0640175
|
|
222/\/222\020 -0.0572859
|
|
222/\2/22\0/\ -0.0565048
|
|
2222/2022\/\0 0.0542014
|
|
2222/\/22200\ -0.0511145
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00311641 -0.00690265 0.51475020
|
|
Singles 0.05625706 -0.16243501 -0.35018098
|
|
Pairs 0.06823177 -0.32201188 -0.69420031
|
|
Total 1.12760524 -0.49134954 -0.52963109
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.54829713
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 185.21296415
|
|
One electron energy -400.15669599
|
|
Two electron energy 138.48840834
|
|
Virial quotient -0.99927092
|
|
Correlation energy -0.52963109
|
|
!RSPT2 STATE 1.8 Energy -185.077928213455
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -185.037180795799
|
|
|
|
Correlation energy -0.55126804
|
|
!RSPT3 STATE 1.8 Energy -185.099565162518
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 127.64 30.09 31.32 30.87 31.41 0.48 3.35 0.01
|
|
REAL TIME * 130.15 SEC
|
|
DISK USED * 365.13 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -185.099565162518
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-185.09956516 -185.33706773 -185.10205396 -185.33687971 -184.54829713
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|