1756 lines
75 KiB
Plaintext
1756 lines
75 KiB
Plaintext
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Working directory : /state/partition2/1196541/molpro.ktkXtRLdpi/
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Global scratch directory : /state/partition2/1196541/molpro.ktkXtRLdpi/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196541/molpro.ktkXtRLdpi/
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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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***,pyrimidine, CASPT2(10,9)/aug-cc-pVTZ 1A1,1B2(pi,pi*),2B2(n,3s) calculation
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memory,2000,m
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file,2,pyrim_sa3cas9_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 2.41518350
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C 0.00000000 -0.00000000 -2.60410885
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C 0.00000000 2.23272561 -1.22869402
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C 0.00000000 -2.23272561 -1.22869402
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N 0.00000000 2.26214196 1.29619742
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N 0.00000000 -2.26214196 1.29619742
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H 0.00000000 0.00000000 4.45780256
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H 0.00000000 0.00000000 -4.64120942
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H 0.00000000 4.05149341 -2.16351748
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H 0.00000000 -4.05149341 -2.16351748}
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BASIS=AVTZ
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INT
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{MULTI
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occ,12,4,7,2
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closed,10,0,6,0
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wf,42,1,0
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wf,42,3,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,0}
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{RS3,shift=0.3
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wf,42,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 * pyrimidine, CASPT2(10,9)/aug-cc-pVTZ 1A1,1B2(pi,pi*),2B2(n,3s) calcula
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64 bit serial version DATE: 27-Jan-22 TIME: 09:30:35
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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 pyrim_sa3cas9_avtz_b2.wfu assigned. Implementation=df Size= 20.42 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.98162407 -0.93260482 0.70994827
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.90358670
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_HOMO = 2.20000000
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_EHOMO = -0.37562401
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_LUMO = 2.40000000
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_ELUMO = 0.10404063
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_ENERGY(1:3) = -262.85623700 -262.66074064 -262.60402711
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.25154022
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 22-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 09:39:23
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 6.77015577 6.77015577 6.77015577
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -2.24155828 -2.24155828 -2.24155828
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = 0.27308706 0.16922379 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 0.00096379
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.03
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REAL TIME * 0.18 SEC
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DISK USED * 31.91 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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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 C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 2.415183500
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2 C 6.00 0.000000000 0.000000000 -2.604108850
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3 C 6.00 0.000000000 2.232725610 -1.228694020
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4 C 6.00 0.000000000 -2.232725610 -1.228694020
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5 N 7.00 0.000000000 2.262141960 1.296197420
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6 N 7.00 0.000000000 -2.262141960 1.296197420
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7 H 1.00 0.000000000 0.000000000 4.457802560
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8 H 1.00 0.000000000 0.000000000 -4.641209420
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9 H 1.00 0.000000000 4.051493410 -2.163517480
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10 H 1.00 0.000000000 -4.051493410 -2.163517480
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Bond lengths in Bohr (Angstrom)
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1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989
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( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966)
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2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728
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( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735)
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Bond angles
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1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557
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2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834
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4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949
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6- 1- 7 116.31965816 6- 4-10 116.53508949
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 108B2 + 53A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 209.25154022
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Eigenvalues of metric
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1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04
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2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02
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3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03
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4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-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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3212.837 MB (compressed) written to integral file ( 58.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.76 SEC, REAL TIME: 16.36 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 7.62 SEC, REAL TIME: 9.91 SEC
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FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 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 2776.37 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 50.37 50.24 0.03
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REAL TIME * 59.87 SEC
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DISK USED * 9.51 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 16 ( 10 0 6 0 )
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Number of active orbitals: 9 ( 2 4 1 2 )
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Number of external orbitals: 343 ( 124 67 101 51 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1380 (3996 determinants, 15876 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 1308 (3960 determinants, 15876 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2591 ( 26 closed/active, 1846 closed/virtual, 0 active/active, 719 active/virtual )
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Total number of variables: 14507
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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 14 46 0 -262.70700158 -262.70700158 -0.00000000 0.00002907 0.00000000 0.00000002 0.14E-06 7.45
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.69E-08)
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Final energy: -262.70700158
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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 5 1 s 0.99914
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2.1 2.00000 0.00000 1 1 s 1.00083
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3.1 2.00000 0.00000 3 1 s 1.00061
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4.1 2.00000 0.00000 2 1 s 1.00011
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5.1 2.00000 0.00000 1 2 s 0.43202 2 4 s -0.29763 3 2 s 0.38119 5 2 s 0.65986
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8 3 s 0.30586 9 3 s -0.30913
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6.1 2.00000 0.00000 1 2 s -0.39161 2 2 s 0.59963 3 2 s 0.52830
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7.1 2.00000 0.00000 1 2 s 0.45600 2 2 s 0.45462 3 1 pz -0.36581 5 1 pz 0.41729
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7 1 s 0.28614 8 3 s -0.27517
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8.1 2.00000 0.00000 1 1 pz 0.32155 3 2 s 0.26536 3 1 py 0.51485 7 1 s 0.38947
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9 1 s 0.62052
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9.1 2.00000 0.00000 1 1 pz 0.32131 2 1 pz 0.60133 7 1 s 0.36843 8 1 s -0.66951
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10.1 2.00000 0.00000 1 1 pz 0.48151 3 1 pz 0.46514 5 1 pz -0.41977 7 1 s 0.51781
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7 3 s -0.36001 8 1 s 0.31342 9 1 s -0.43611 9 3 s 0.28020
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11.1 1.00000 0.00000 1 2 s -0.27027 5 2 s 0.50932 5 1 pz 0.42396 5 1 py 0.59767
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12.1 1.00000 0.00000 1 3 pz 0.52598 1 4 pz 0.55182 2 4 s 0.47018 2 5 s 0.46452
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2 4 pz -0.33388 3 4 s 0.61151 3 5 s 1.09559 3 3 py 0.65950
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3 4 py 0.49215 3 3 d1- -0.28048 5 4 s 0.28957 5 5 s 0.96791
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7 3 s -0.88771 7 4 s -0.86137 8 4 s -0.58743 9 3 s -1.71695
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9 4 s -1.17590
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1.2 1.00000 0.00000 1 1 px 0.33373 2 1 px 0.30034 3 1 px 0.44893 5 1 px 0.50791
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2.2 1.00000 0.00000 1 1 px -0.46996 2 1 px 0.52196 3 1 px 0.37641 5 1 px -0.37490
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3.2 1.00000 0.00000 1 1 px 0.67969 2 1 px 0.55556 3 1 px -0.42682 5 1 px -0.48218
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4.2 1.00000 0.00000 1 1 px -0.45356 2 1 px 0.57524 3 1 px -0.73425 5 1 px 0.80224
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1.3 2.00000 0.00000 5 1 s 0.99880
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2.3 2.00000 0.00000 3 1 s 1.00050
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3.3 2.00000 0.00000 1 1 py 0.26476 3 2 s 0.45088 5 2 s 0.78258
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4.3 2.00000 0.00000 1 1 py -0.35609 2 1 py 0.30713 3 2 s 0.67448 5 2 s -0.32219
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5 1 pz -0.30731 9 1 s 0.38304
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5.3 2.00000 0.00000 1 1 py -0.37687 2 1 py -0.41205 3 1 pz 0.57461 5 1 py 0.26675
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5 1 pz -0.51243
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6.3 2.00000 0.00000 2 1 py -0.40717 3 4 s 0.28800 3 1 py 0.70612 9 1 s 0.68171
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9 3 s -0.34568
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7.3 1.00000 0.00000 1 1 py -0.29035 5 2 s 0.28637 5 1 py 0.79064 5 1 pz 0.31518
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1.4 1.00000 0.00000 3 1 px 0.52910 5 1 px 0.70340
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2.4 1.00000 0.00000 3 1 px 0.80169 5 1 px -0.68997
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CI Coefficients of symmetry 1
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=============================
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20 2200 2 20 0.93302000
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20 2200 2 02 -0.14676315
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20 2020 2 20 -0.14145856
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20 2bb0 2 aa 0.10043431
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20 2aa0 2 bb 0.10043431
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20 2ba0 2 ba -0.07984170
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20 2ab0 2 ab -0.07984170
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20 a20a 2 bb 0.06677842
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20 b20b 2 aa 0.06677842
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20 baab 2 20 -0.06158713
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20 abba 2 20 -0.06158713
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20 2200 2 ab 0.06012914
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20 2200 2 ba -0.06012914
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Energy: -262.85623700
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|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a 2200 b 20 0.00168600 0.64662519
|
|
2b 2200 a 20 -0.00168600 -0.64662519
|
|
20 2a00 2 2b -0.48026137 0.00163428
|
|
20 2b00 2 2a 0.48026137 -0.00163428
|
|
20 22b0 2 a0 0.39568055 -0.00064136
|
|
20 22a0 2 b0 -0.39568055 0.00064136
|
|
20 200a 2 2b -0.11911372 0.00048931
|
|
20 200b 2 2a 0.11911372 -0.00048931
|
|
20 b200 2 a2 -0.11786051 0.00030095
|
|
20 a200 2 b2 0.11786051 -0.00030095
|
|
20 baa0 2 2b -0.11527911 0.00045262
|
|
20 abb0 2 2a -0.11527911 0.00045262
|
|
20 aba0 2 2b 0.11349662 -0.00053613
|
|
20 bab0 2 2a 0.11349662 -0.00053613
|
|
20 220a 2 0b 0.09860186 -0.00019722
|
|
20 220b 2 0a -0.09860186 0.00019722
|
|
20 a220 2 b0 -0.09672010 0.00018177
|
|
20 b220 2 a0 0.09672010 -0.00018177
|
|
20 2bab 2 a0 0.09309450 -0.00032296
|
|
20 2aba 2 b0 0.09309450 -0.00032296
|
|
20 2aab 2 b0 -0.09099355 0.00031800
|
|
20 2bba 2 a0 -0.09099355 0.00031800
|
|
2a 2020 b 20 -0.00007914 -0.09067380
|
|
2b 2020 a 20 0.00007914 0.09067380
|
|
ba 22b0 2 a0 0.00033779 -0.07772138
|
|
ab 22a0 2 b0 0.00033779 -0.07772138
|
|
ba 2a00 2 2b -0.00137781 -0.07754286
|
|
ab 2b00 2 2a -0.00137781 -0.07754286
|
|
2a 2200 b ab 0.00018250 -0.07578662
|
|
2b 2200 a ba 0.00018250 -0.07578662
|
|
2b 2200 a 02 0.00035812 0.06934801
|
|
2a 2200 b 02 -0.00035812 -0.06934801
|
|
ba 2b00 2 2a 0.00072604 0.06733837
|
|
ab 2a00 2 2b 0.00072604 0.06733837
|
|
ba 22a0 2 b0 0.00024644 0.06640448
|
|
ab 22b0 2 a0 0.00024644 0.06640448
|
|
20 02a0 2 b2 0.05738175 -0.00013006
|
|
20 02b0 2 a2 -0.05738175 0.00013006
|
|
20 0a20 2 2b 0.05587413 -0.00018445
|
|
20 0b20 2 2a -0.05587413 0.00018445
|
|
ba 220b 2 a0 -0.00021628 0.05573886
|
|
ab 220a 2 b0 -0.00021628 0.05573886
|
|
|
|
Energy: -262.66074064 -262.60402711
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.856237003177
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.95544231
|
|
One electron energy -770.49402980
|
|
Two electron energy 298.38625258
|
|
Virial ratio 1.99962273
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.98162403
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.49487601
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.660740636172
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.48659092
|
|
One electron energy -770.33230656
|
|
Two electron energy 298.42002571
|
|
Virial ratio 1.99686568
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.93260480
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.37028970
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -262.604027113947
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 261.48504023
|
|
One electron energy -763.50654535
|
|
Two electron energy 291.65097801
|
|
Virial ratio 2.00427935
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.70994727
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.80438778
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.981624034308 au = -2.494876013118 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.932604798251 au = -2.370289703138 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> 0.709947267823 au = 1.804387776953 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> 0.273087060549 au = 0.694072611351 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> 0.169223863464 au = 0.430095986903 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62807 5 1 s 0.99914
|
|
2.1 2.00000 -11.33566 1 1 s 1.00083
|
|
3.1 2.00000 -11.30878 3 1 s 1.00061
|
|
4.1 2.00000 -11.27569 2 1 s 1.00011
|
|
5.1 2.00000 -1.35081 1 2 s 0.43202 2 4 s -0.29763 3 2 s 0.38119 5 2 s 0.65986
|
|
8 3 s 0.30586 9 3 s -0.30913
|
|
6.1 2.00000 -1.10140 1 2 s -0.39161 2 2 s 0.59963 3 2 s 0.52830
|
|
7.1 2.00000 -0.91857 1 2 s 0.45600 2 2 s 0.45462 3 1 pz -0.36581 5 1 pz 0.41729
|
|
7 1 s 0.28614 8 3 s -0.27517
|
|
8.1 2.00000 -0.74964 1 1 pz 0.32155 3 2 s 0.26536 3 1 py 0.51485 7 1 s 0.38947
|
|
9 1 s 0.62052
|
|
9.1 2.00000 -0.67059 1 1 pz 0.32131 2 1 pz 0.60133 7 1 s 0.36843 8 1 s -0.66951
|
|
10.1 2.00000 -0.58684 1 1 pz 0.48151 3 1 pz 0.46514 5 1 pz -0.41977 7 1 s 0.51781
|
|
7 3 s -0.36001 8 1 s 0.31342 9 1 s -0.43611 9 3 s 0.28020
|
|
11.1 1.97689 -0.54702 1 2 s -0.27014 5 2 s 0.50950 5 1 pz 0.42396 5 1 py 0.59767
|
|
12.1 0.33338 0.01916 1 3 pz 0.52624 1 4 pz 0.55185 2 4 s 0.47042 2 5 s 0.46452
|
|
2 4 pz -0.33390 3 4 s 0.61176 3 5 s 1.09576 3 3 py 0.65959
|
|
3 4 py 0.49218 3 3 d1- -0.28056 5 4 s 0.28909 5 5 s 0.96767
|
|
7 3 s -0.88784 7 4 s -0.86139 8 4 s -0.58742 9 3 s -1.71715
|
|
9 4 s -1.17591
|
|
1.2 1.92186 -0.59280 1 1 px 0.37663 3 1 px 0.40381 5 1 px 0.55634
|
|
2.2 1.71837 -0.37253 1 1 px -0.42224 2 1 px 0.55826 3 1 px 0.42184 5 1 px -0.31772
|
|
3.2 0.22674 0.07972 1 1 px 0.67482 2 1 px 0.56863 3 1 px -0.44628 5 1 px -0.45143
|
|
4.2 0.07067 0.33279 1 1 px -0.47372 2 1 px 0.55876 3 1 px -0.72412 5 1 px 0.81263
|
|
1.3 2.00000 -15.62809 5 1 s 0.99880
|
|
2.3 2.00000 -11.30876 3 1 s 1.00050
|
|
3.3 2.00000 -1.23411 1 1 py 0.26476 3 2 s 0.45088 5 2 s 0.78258
|
|
4.3 2.00000 -0.92316 1 1 py -0.35609 2 1 py 0.30713 3 2 s 0.67448 5 2 s -0.32219
|
|
5 1 pz -0.30731 9 1 s 0.38304
|
|
5.3 2.00000 -0.73347 1 1 py -0.37687 2 1 py -0.41205 3 1 pz 0.57461 5 1 py 0.26675
|
|
5 1 pz -0.51243
|
|
6.3 2.00000 -0.61154 2 1 py -0.40717 3 4 s 0.28800 3 1 py 0.70612 9 1 s 0.68171
|
|
9 3 s -0.34568
|
|
7.3 1.68619 -0.41368 1 1 py -0.29035 5 2 s 0.28637 5 1 py 0.79064 5 1 pz 0.31518
|
|
1.4 1.76786 -0.43199 3 1 px 0.51545 5 1 px 0.71498
|
|
2.4 0.29804 0.04870 3 1 px 0.81054 5 1 px -0.67797
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 2200 2 20 0.93021841
|
|
20 2200 2 02 -0.14419513
|
|
20 2020 2 20 -0.13800209
|
|
20 2bb0 2 aa 0.09883179
|
|
20 2aa0 2 bb 0.09883179
|
|
20 2ba0 2 ba -0.07982036
|
|
20 2ab0 2 ab -0.07982036
|
|
20 2200 2 ab 0.07789885
|
|
20 2200 2 ba -0.07789885
|
|
20 a20a 2 bb 0.06704479
|
|
20 b20b 2 aa 0.06704479
|
|
20 abba 2 20 -0.05819353
|
|
20 baab 2 20 -0.05819353
|
|
|
|
Energy: -262.85623700
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a 2200 b 20 0.00169070 0.64864467
|
|
2b 2200 a 20 -0.00169070 -0.64864467
|
|
20 2a00 2 2b -0.47497743 0.00162776
|
|
20 2b00 2 2a 0.47497743 -0.00162776
|
|
20 22b0 2 a0 0.39698190 -0.00030456
|
|
20 22a0 2 b0 -0.39698190 0.00030456
|
|
20 200a 2 2b -0.11690893 0.00047941
|
|
20 200b 2 2a 0.11690893 -0.00047941
|
|
20 abb0 2 2a -0.11537078 0.00039052
|
|
20 baa0 2 2b -0.11537078 0.00039052
|
|
20 b200 2 a2 -0.11164308 0.00043511
|
|
20 a200 2 b2 0.11164308 -0.00043511
|
|
20 aba0 2 2b 0.10873939 -0.00053592
|
|
20 bab0 2 2a 0.10873939 -0.00053592
|
|
20 220a 2 0b 0.09852811 -0.00027309
|
|
20 220b 2 0a -0.09852811 0.00027309
|
|
20 a220 2 b0 -0.09293086 0.00013265
|
|
20 b220 2 a0 0.09293086 -0.00013265
|
|
20 2bab 2 a0 0.09246938 -0.00027635
|
|
20 2aba 2 b0 0.09246938 -0.00027635
|
|
20 2aab 2 b0 -0.09131786 0.00024295
|
|
20 2bba 2 a0 -0.09131786 0.00024295
|
|
2a 2020 b 20 -0.00006701 -0.08935592
|
|
2b 2020 a 20 0.00006701 0.08935592
|
|
ab 22a0 2 b0 0.00113502 -0.07649364
|
|
ba 22b0 2 a0 0.00113502 -0.07649364
|
|
ba 2a00 2 2b -0.00236999 -0.07426876
|
|
ab 2b00 2 2a -0.00236999 -0.07426876
|
|
2b 2200 a 02 0.00035627 0.07113165
|
|
2a 2200 b 02 -0.00035627 -0.07113165
|
|
ba 22a0 2 b0 -0.00055863 0.06563828
|
|
ab 22b0 2 a0 -0.00055863 0.06563828
|
|
ba 2b00 2 2a 0.00167126 0.06474454
|
|
ab 2a00 2 2b 0.00167126 0.06474454
|
|
2a 2200 b ab 0.00021793 -0.06373267
|
|
2b 2200 a ba 0.00021793 -0.06373267
|
|
ba 220b 2 a0 -0.00018089 0.05800005
|
|
ab 220a 2 b0 -0.00018089 0.05800005
|
|
20 a200 2 2b 0.05734418 -0.00267586
|
|
20 b200 2 2a -0.05734418 0.00267586
|
|
20 2b00 2 a2 -0.05625651 -0.00110020
|
|
20 2a00 2 b2 0.05625651 0.00110020
|
|
20 02a0 2 b2 0.05481181 -0.00015143
|
|
20 02b0 2 a2 -0.05481181 0.00015143
|
|
20 0a20 2 2b 0.05473293 -0.00018593
|
|
20 0b20 2 2a -0.05473293 0.00018593
|
|
|
|
Energy: -262.66074064 -262.60402711
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2907.31 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 63.42 13.05 50.24 0.03
|
|
REAL TIME * 74.18 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 779 conf 1380 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 152769 conf 877840 CSFs
|
|
N-2 el internal: 74262 conf 664412 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 343 ( 124 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.89 sec, npass= 1 Memory used: 7.06 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85623700
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 877840
|
|
|
|
Number of internal configurations: 90222
|
|
Number of singly external configurations: 74378222
|
|
Number of doubly external configurations: 5387054
|
|
Total number of contracted configurations: 79855498
|
|
Total number of uncontracted configurations:10440332372
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.49D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06197321
|
|
Zeroth-order valence energy: -21.07576558
|
|
Zeroth-order total energy: -133.88619857
|
|
First-order energy: -128.97003844
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51872053 words, CPU-Time: 4.56 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2458546 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 1.07111894 -0.02133568 -262.87757269 -0.02133568 -0.88697303 0.71D-01 0.17D+00 40.81
|
|
2 1 1 1.24086151 -0.94866974 -263.80490674 -0.92733406 0.00351270 0.27D-03 0.26D-03 215.18
|
|
3 1 1 1.23530735 -0.94817812 -263.80441513 0.00049162 -0.00077360 0.37D-05 0.11D-05 392.58
|
|
4 1 1 1.23553215 -0.94825396 -263.80449097 -0.00007584 0.00004379 0.54D-07 0.18D-07 561.07
|
|
5 1 1 1.23552194 -0.94825100 -263.80448800 0.00000296 -0.00000629 0.11D-08 0.24D-09 736.33
|
|
6 1 1 1.23552317 -0.94825137 -263.80448837 -0.00000037 0.00000055 0.26D-10 0.52D-11 915.22
|
|
7 1 1 1.23552307 -0.94825134 -263.80448834 0.00000003 -0.00000008 0.67D-12 0.11D-12 1090.23
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23552307 -0.87759442 -263.73383142
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00463279 0.00213655
|
|
Space S -0.16981492 0.06769514
|
|
Space P -0.70314671 0.16569138
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 5.9% 5.5%
|
|
P 0.1% 84.5% 0.1%
|
|
|
|
Initialization: 1.2%
|
|
Other: 0.7%
|
|
|
|
Total CPU: 1090.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00213655 gnorms= 0.06769514 gnormp= 0.16569138 gnorm= 1.23552307
|
|
ecorri= -0.00463279 ecorrs= -0.16981492 ecorrp= -0.70314671 ecorr= -0.94825134
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222022002222220 0.9302184
|
|
222222202//022222\\ 0.1711824
|
|
2222222022002222202 -0.1441951
|
|
2222222020202222220 -0.1380021
|
|
22222220/20/22222\\ 0.1161250
|
|
22222220220022222/\ 0.1101656
|
|
22222220/\/\2222220 0.0978609
|
|
222222202/\022222/\ -0.0608089
|
|
|
|
|
|
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 0.00213655 -0.00463279 0.93823978
|
|
Singles 0.06769514 -0.16981492 -0.36697413
|
|
Pairs 0.16569138 -0.70314671 -1.51951698
|
|
Total 1.23552307 -0.87759443 -0.94825134
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85623700
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.26598171
|
|
One electron energy -769.52135818
|
|
Two electron energy 296.46532961
|
|
Virial quotient -1.00204549
|
|
Correlation energy -0.94825134
|
|
!RSPT2 STATE 1.1 Energy -263.804488343675
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91708791
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.33085229
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.636359215838
|
|
|
|
Correlation energy -0.96385901
|
|
!RSPT3 STATE 1.1 Energy -263.820096014212
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2907.31 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 4535.14 4471.72 13.05 50.24 0.03
|
|
REAL TIME * 4577.88 SEC
|
|
DISK USED * 9.51 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: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 718 conf 1308 CSFs
|
|
N elec internal: 111362 conf 357407 CSFs
|
|
N-1 el internal: 149524 conf 874695 CSFs
|
|
N-2 el internal: 69745 conf 662065 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 343 ( 124 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66074064
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 874695
|
|
|
|
Number of internal configurations: 89642
|
|
Number of singly external configurations: 74147574
|
|
Number of doubly external configurations: 5387054
|
|
Total number of contracted configurations: 79624270
|
|
Total number of uncontracted configurations:10403845223
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.49D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06197321
|
|
Zeroth-order valence energy: -20.36478919
|
|
Zeroth-order total energy: -133.17522218
|
|
First-order energy: -129.48551846
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51370020 words, CPU-Time: 4.27 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2436754 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 1.08577258 -0.02573177 -262.68647241 -0.02573177 -0.89426446 0.86D-01 0.18D+00 36.80
|
|
2 1 1 1.26050110 -0.96156816 -263.62230880 -0.93583639 0.00353989 0.42D-03 0.31D-03 207.33
|
|
3 1 1 1.25535289 -0.96129319 -263.62203382 0.00027497 -0.00081144 0.22D-04 0.32D-05 384.68
|
|
4 1 1 1.25556006 -0.96137091 -263.62211154 -0.00007772 0.00005969 0.49D-06 0.16D-06 563.85
|
|
5 1 1 1.25557498 -0.96137582 -263.62211645 -0.00000491 -0.00001186 0.67D-07 0.48D-08 740.42
|
|
6 1 1 1.25557361 -0.96137543 -263.62211606 0.00000039 0.00000148 0.21D-08 0.46D-09 909.48
|
|
7 1 1 1.25557518 -0.96137590 -263.62211654 -0.00000047 -0.00000037 0.34D-09 0.19D-10 1085.79
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.25557518 -0.88470334 -263.54544398
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00464441 0.00245322
|
|
Space S -0.16533767 0.08154794
|
|
Space P -0.71472127 0.17157402
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 5.9% 5.6%
|
|
P 0.1% 84.7% 0.1%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 1085.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00245322 gnorms= 0.08154794 gnormp= 0.17157402 gnorm= 1.25557518
|
|
ecorri= -0.00464441 ecorrs= -0.16533767 ecorrp= -0.71472127 ecorr= -0.96137590
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222202/00222222\ 0.6717196
|
|
2222222022/022222\0 0.5614169
|
|
22222220/\/0222222\ -0.2241103
|
|
22222220200/222222\ 0.1653342
|
|
222222202//\22222\0 0.1581672
|
|
22222220/20022222\2 -0.1578866
|
|
22222220220/222220\ -0.1393398
|
|
22222220/22022222\0 0.1314245
|
|
222222202/\/22222\0 -0.0936208
|
|
22222220/200222222\ -0.0810984
|
|
222222202/0022222\2 -0.0795575
|
|
2222222002/022222\2 -0.0775156
|
|
222222200/20222222\ -0.0774044
|
|
222222202/02222220\ -0.0705391
|
|
2222222020/222222\0 -0.0671650
|
|
|
|
|
|
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 0.00245322 -0.00464441 0.95128215
|
|
Singles 0.08154794 -0.16533771 -0.35933326
|
|
Pairs 0.17157402 -0.71472130 -1.55332479
|
|
Total 1.25557518 -0.88470342 -0.96137590
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66074064
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.71172372
|
|
One electron energy -769.24514574
|
|
Two electron energy 296.37148898
|
|
Virial quotient -0.99966021
|
|
Correlation energy -0.96137590
|
|
!RSPT2 STATE 1.3 Energy -263.622116536191
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.84860194
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.15678972
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.426430829862
|
|
|
|
Correlation energy -0.96138170
|
|
!RSPT3 STATE 1.3 Energy -263.622122338213
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2907.31 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 9070.80 4535.65 4471.72 13.05 50.24 0.03
|
|
REAL TIME * 9144.80 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 718 conf 1308 CSFs
|
|
N elec internal: 111362 conf 357407 CSFs
|
|
N-1 el internal: 149524 conf 874695 CSFs
|
|
N-2 el internal: 69745 conf 662065 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 343 ( 124 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.60402711
|
|
1 -262.66074064
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 874695
|
|
|
|
Number of internal configurations: 89642
|
|
Number of singly external configurations: 74147574
|
|
Number of doubly external configurations: 5387054
|
|
Total number of contracted configurations: 79624270
|
|
Total number of uncontracted configurations:10403845223
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06197321
|
|
Zeroth-order valence energy: -24.75830094
|
|
Zeroth-order total energy: -137.56873393
|
|
First-order energy: -125.03529318
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51370020 words, CPU-Time: 5.28 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2436754 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.09307546 -0.02792264 -262.63194975 -0.02792264 -0.85927568 0.93D-01 0.15D+00 74.24
|
|
2 1 2 1.25147670 -0.95751450 -263.56154161 -0.92959186 -0.00337967 0.55D-03 0.19D-03 263.91
|
|
3 1 2 1.25925305 -0.96134754 -263.56537466 -0.00383304 -0.00086533 0.14D-04 0.12D-05 458.43
|
|
4 1 2 1.25968994 -0.96149724 -263.56552435 -0.00014970 -0.00004820 0.15D-05 0.28D-07 651.75
|
|
5 1 2 1.25973840 -0.96151263 -263.56553974 -0.00001539 -0.00001380 0.79D-07 0.49D-08 842.14
|
|
6 1 2 1.25974758 -0.96151545 -263.56554256 -0.00000282 -0.00000133 0.15D-07 0.23D-09 1039.01
|
|
7 1 2 1.25975039 -0.96151630 -263.56554341 -0.00000085 -0.00000057 0.87D-09 0.56D-10 1214.99
|
|
8 1 2 1.25975116 -0.96151653 -263.56554364 -0.00000023 -0.00000008 0.18D-09 0.31D-11 1404.60
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.25975116 -0.88359118 -263.48761829
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00823727 0.00528655
|
|
Space S -0.21528166 0.09684628
|
|
Space P -0.66007225 0.15761833
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.3%
|
|
S 5.4% 5.1%
|
|
P 0.1% 83.7% 0.1%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.7%
|
|
|
|
Total CPU: 1404.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00528655 gnorms= 0.09684628 gnormp= 0.15761833 gnorm= 1.25975116
|
|
ecorri= -0.00823727 ecorrs= -0.21528166 ecorrp= -0.66007225 ecorr= -0.96151653
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/22002222\20 0.9173222
|
|
222222/\22/022222\0 -0.1421313
|
|
222222/\2/00222222\ 0.1390136
|
|
2222222/20202222\20 -0.1263685
|
|
222222/\220/22222\0 0.1012719
|
|
2222222/22002222\02 -0.1005954
|
|
2222222/22002222\/\ -0.0975297
|
|
2222222/2//02222\\\ 0.0958511
|
|
2222222//\/\2222\20 0.0701605
|
|
2222222//20/2222\\\ 0.0686830
|
|
222222/\/200222222\ -0.0648562
|
|
2222222/20002222\22 -0.0566275
|
|
2222222/2\/02222/\\ 0.0560785
|
|
2222222/22002222/\\ 0.0518502
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00528655 -0.00823727 0.94358897
|
|
Singles 0.09684628 -0.21528158 -0.46853531
|
|
Pairs 0.15761833 -0.66007223 -1.43657018
|
|
Total 1.25975116 -0.88359108 -0.96151653
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.60402711
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.57497356
|
|
One electron energy -764.03826006
|
|
Two electron energy 291.22117620
|
|
Virial quotient -1.00377252
|
|
Correlation energy -0.96151653
|
|
!RSPT2 STATE 2.3 Energy -263.565543640079
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.65363340
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.66126159
|
|
|
|
!RSPT expec <2.3|H|2.3> -263.369259996889
|
|
|
|
Correlation energy -0.96400305
|
|
!RSPT3 STATE 2.3 Energy -263.568030168433
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2907.31 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 13935.29 4864.48 4535.65 4471.72 13.05 50.24 0.03
|
|
REAL TIME * 14045.54 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 779 conf 1380 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 152769 conf 877840 CSFs
|
|
N-2 el internal: 74262 conf 664412 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 343 ( 124 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85623700
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 877840
|
|
|
|
Number of internal configurations: 90222
|
|
Number of singly external configurations: 74378222
|
|
Number of doubly external configurations: 5387054
|
|
Total number of contracted configurations: 79855498
|
|
Total number of uncontracted configurations:10440332372
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.49D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06197321
|
|
Zeroth-order valence energy: -13.70198229
|
|
Zeroth-order total energy: -126.51241528
|
|
First-order energy: -136.34382172
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51872053 words, CPU-Time: 4.38 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2458546 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 1.06593262 -0.01977978 -262.87601679 -0.01977978 -0.88069431 0.66D-01 0.17D+00 34.49
|
|
2 1 1 1.23530410 -0.94124999 -263.79748699 -0.92147020 0.00317166 0.20D-03 0.24D-03 213.14
|
|
3 1 1 1.22984825 -0.94068305 -263.79692005 0.00056694 -0.00069697 0.24D-05 0.82D-06 391.45
|
|
4 1 1 1.23005668 -0.94075212 -263.79698913 -0.00006907 0.00003537 0.22D-07 0.11D-07 569.29
|
|
5 1 1 1.23004820 -0.94074964 -263.79698665 0.00000248 -0.00000496 0.36D-09 0.11D-09 744.42
|
|
6 1 1 1.23004910 -0.94074991 -263.79698691 -0.00000027 0.00000037 0.56D-11 0.19D-11 934.15
|
|
7 1 1 1.23004904 -0.94074989 -263.79698690 0.00000002 -0.00000005 0.11D-12 0.27D-13 1153.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23004904 -0.87173518 -263.72797218
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00450693 0.00200624
|
|
Space S -0.16536786 0.06319573
|
|
Space P -0.70186039 0.16484708
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 5.8% 5.4%
|
|
P 0.0% 85.5% 0.2%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 1153.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00200624 gnorms= 0.06319573 gnormp= 0.16484708 gnorm= 1.23004904
|
|
ecorri= -0.00450693 ecorrs= -0.16536786 ecorrp= -0.70186039 ecorr= -0.94074989
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222022002222220 0.9302184
|
|
222222202//022222\\ 0.1711824
|
|
2222222022002222202 -0.1441951
|
|
2222222020202222220 -0.1380021
|
|
22222220/20/22222\\ 0.1161250
|
|
22222220220022222/\ 0.1101656
|
|
22222220/\/\2222220 0.0978609
|
|
222222202/\022222/\ -0.0608089
|
|
|
|
|
|
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 0.00200624 -0.00450693 0.93102242
|
|
Singles 0.06319573 -0.16536786 -0.35691986
|
|
Pairs 0.16484708 -0.70186040 -1.51485246
|
|
Total 1.23004904 -0.87173519 -0.94074989
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85623700
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.30446387
|
|
One electron energy -769.62656827
|
|
Two electron energy 296.57804116
|
|
Virial quotient -1.00187055
|
|
Correlation energy -0.94074989
|
|
!RSPT2 STATE 1.1 Energy -263.796986896580
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92936595
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.36205792
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.639882012145
|
|
|
|
Correlation energy -0.96392180
|
|
!RSPT3 STATE 1.1 Energy -263.820158805323
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2907.31 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 18603.78 4668.49 4864.48 4535.65 4471.72 13.05 50.24 0.03
|
|
REAL TIME * 18746.09 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 718 conf 1308 CSFs
|
|
N elec internal: 111362 conf 357407 CSFs
|
|
N-1 el internal: 149524 conf 874695 CSFs
|
|
N-2 el internal: 69745 conf 662065 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 343 ( 124 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66074064
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 874695
|
|
|
|
Number of internal configurations: 89642
|
|
Number of singly external configurations: 74147574
|
|
Number of doubly external configurations: 5387054
|
|
Total number of contracted configurations: 79624270
|
|
Total number of uncontracted configurations:10403845223
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.49D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06197321
|
|
Zeroth-order valence energy: -13.33048260
|
|
Zeroth-order total energy: -126.14091559
|
|
First-order energy: -136.51982505
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51370020 words, CPU-Time: 4.50 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2436754 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 1.06307213 -0.01892164 -262.67966228 -0.01892164 -0.87414368 0.63D-01 0.17D+00 39.32
|
|
2 1 1 1.23572648 -0.93502640 -263.59576704 -0.91610476 0.00289844 0.22D-03 0.21D-03 221.28
|
|
3 1 1 1.23019656 -0.93434155 -263.59508218 0.00068486 -0.00056426 0.26D-05 0.13D-05 417.18
|
|
4 1 1 1.23043888 -0.93442130 -263.59516193 -0.00007975 0.00003266 0.40D-07 0.19D-07 604.70
|
|
5 1 1 1.23042668 -0.93441773 -263.59515836 0.00000357 -0.00000458 0.69D-09 0.35D-09 820.85
|
|
6 1 1 1.23042846 -0.93441826 -263.59515890 -0.00000053 0.00000041 0.16D-10 0.61D-11 1014.14
|
|
7 1 1 1.23042830 -0.93441821 -263.59515885 0.00000005 -0.00000006 0.32D-12 0.14D-12 1204.91
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23042830 -0.86528972 -263.52603036
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00422929 0.00197897
|
|
Space S -0.15161120 0.06036703
|
|
Space P -0.70944923 0.16808230
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 5.4% 5.2%
|
|
P 0.1% 85.7% 0.1%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 1204.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00197897 gnorms= 0.06036703 gnormp= 0.16808230 gnorm= 1.23042830
|
|
ecorri= -0.00422929 ecorrs= -0.15161120 ecorrp= -0.70944923 ecorr= -0.93441821
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222202/00222222\ 0.6717196
|
|
2222222022/022222\0 0.5614169
|
|
22222220/\/0222222\ -0.2241103
|
|
22222220200/222222\ 0.1653342
|
|
222222202//\22222\0 0.1581672
|
|
22222220/20022222\2 -0.1578866
|
|
22222220220/222220\ -0.1393398
|
|
22222220/22022222\0 0.1314245
|
|
222222202/\/22222\0 -0.0936208
|
|
22222220/200222222\ -0.0810984
|
|
222222202/0022222\2 -0.0795575
|
|
2222222002/022222\2 -0.0775156
|
|
222222200/20222222\ -0.0774044
|
|
222222202/02222220\ -0.0705391
|
|
2222222020/222222\0 -0.0671650
|
|
|
|
|
|
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 0.00197897 -0.00422929 0.92528388
|
|
Singles 0.06036703 -0.15161120 -0.32744702
|
|
Pairs 0.16808230 -0.70944924 -1.53225508
|
|
Total 1.23042830 -0.86528973 -0.93441821
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66074064
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.78423289
|
|
One electron energy -769.45224530
|
|
Two electron energy 296.60554623
|
|
Virial quotient -0.99928322
|
|
Correlation energy -0.93441821
|
|
!RSPT2 STATE 1.3 Energy -263.595158849638
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.87551918
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.22520205
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.440450315412
|
|
|
|
Correlation energy -0.95937688
|
|
!RSPT3 STATE 1.3 Energy -263.620117517571
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2907.31 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 23291.18 4687.40 4668.49 4864.48 4535.65 4471.72 13.05 50.24 0.03
|
|
REAL TIME * 23465.04 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 718 conf 1308 CSFs
|
|
N elec internal: 111362 conf 357407 CSFs
|
|
N-1 el internal: 149524 conf 874695 CSFs
|
|
N-2 el internal: 69745 conf 662065 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 343 ( 124 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.60402711
|
|
1 -262.66074064
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 874695
|
|
|
|
Number of internal configurations: 89642
|
|
Number of singly external configurations: 74147574
|
|
Number of doubly external configurations: 5387054
|
|
Total number of contracted configurations: 79624270
|
|
Total number of uncontracted configurations:10403845223
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06197321
|
|
Zeroth-order valence energy: -17.64281367
|
|
Zeroth-order total energy: -130.45324665
|
|
First-order energy: -132.15078046
|
|
|
|
Diagonal Coupling coefficients finished. Storage:51370020 words, CPU-Time: 4.27 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2436754 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.07991697 -0.02397509 -262.62800220 -0.02397509 -0.84515678 0.80D-01 0.15D+00 73.71
|
|
2 1 2 1.23453077 -0.93756454 -263.54159165 -0.91358945 -0.00323498 0.30D-03 0.17D-03 256.47
|
|
3 1 2 1.24171758 -0.94099135 -263.54501846 -0.00342681 -0.00068986 0.37D-05 0.63D-06 449.73
|
|
4 1 2 1.24206396 -0.94110468 -263.54513179 -0.00011333 -0.00003887 0.78D-07 0.70D-08 640.25
|
|
5 1 2 1.24208389 -0.94111081 -263.54513793 -0.00000614 -0.00000716 0.22D-08 0.15D-09 824.67
|
|
6 1 2 1.24208591 -0.94111142 -263.54513853 -0.00000061 -0.00000062 0.79D-10 0.41D-11 1003.05
|
|
7 1 2 1.24208619 -0.94111150 -263.54513862 -0.00000008 -0.00000012 0.30D-11 0.16D-12 1178.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.24208619 -0.86848565 -263.47251276
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00757898 0.00420144
|
|
Space S -0.20443842 0.08292615
|
|
Space P -0.65646825 0.15495860
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.2%
|
|
S 5.5% 5.1%
|
|
P 0.0% 82.7% 0.1%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 1178.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00420144 gnorms= 0.08292615 gnormp= 0.15495860 gnorm= 1.24208619
|
|
ecorri= -0.00757898 ecorrs= -0.20443842 ecorrp= -0.65646825 ecorr= -0.94111150
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/22002222\20 0.9173222
|
|
222222/\22/022222\0 -0.1421313
|
|
222222/\2/00222222\ 0.1390136
|
|
2222222/20202222\20 -0.1263685
|
|
222222/\220/22222\0 0.1012719
|
|
2222222/22002222\02 -0.1005954
|
|
2222222/22002222\/\ -0.0975297
|
|
2222222/2//02222\\\ 0.0958511
|
|
2222222//\/\2222\20 0.0701605
|
|
2222222//20/2222\\\ 0.0686830
|
|
222222/\/200222222\ -0.0648562
|
|
2222222/20002222\22 -0.0566275
|
|
2222222/2\/02222/\\ 0.0560785
|
|
2222222/22002222/\\ 0.0518502
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00420144 -0.00757898 0.92468593
|
|
Singles 0.08292615 -0.20443839 -0.44306854
|
|
Pairs 0.15495860 -0.65646823 -1.42272889
|
|
Total 1.24208619 -0.86848560 -0.94111150
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.60402711
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.49536017
|
|
One electron energy -763.89461600
|
|
Two electron energy 291.09793717
|
|
Virial quotient -1.00399923
|
|
Correlation energy -0.94111150
|
|
!RSPT2 STATE 2.3 Energy -263.545138616590
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.63182176
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.60582554
|
|
|
|
!RSPT expec <2.3|H|2.3> -263.379242524033
|
|
|
|
Correlation energy -0.96288437
|
|
!RSPT3 STATE 2.3 Energy -263.566911479625
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2907.31 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 27868.79 4577.61 4687.40 4668.49 4864.48 4535.65 4471.72 13.05 50.24 0.03
|
|
REAL TIME * 28073.72 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.566911479625
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-263.56691148 -263.62011752 -263.82015881 -263.56803017 -263.62212234 -263.82009601 -262.60402711
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|