1756 lines
74 KiB
Plaintext
1756 lines
74 KiB
Plaintext
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Working directory : /state/partition2/1196525/molpro.di6myuxRnd/
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Global scratch directory : /state/partition2/1196525/molpro.di6myuxRnd/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196525/molpro.di6myuxRnd/
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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, CASPT3(10,8)/aug-cc-pVTZ 1A1,1B1,2B1 calculation
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memory,2000,m
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file,2,pyrim_sa3cas8_avtz_b1.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,11,4,7,2
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closed,10,0,6,0
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wf,42,1,0
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wf,42,2,0
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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,42,2,0}
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{RS3,shift=0.3
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wf,42,2,0
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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,42,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 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, CASPT3(10,8)/aug-cc-pVTZ 1A1,1B1,2B1 calculation
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64 bit serial version DATE: 26-Jan-22 TIME: 23:02:46
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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_sa3cas8_avtz_b1.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) = -0.98673979 -0.27127609 -0.32789980
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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) = -262.85390914 -262.67036028 -262.58917914
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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) = 6.61487964 6.61487964 6.61487964
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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) = 0.36309786 0.15784333 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.10828694
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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 0.01
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REAL TIME * 0.19 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: 11.75 SEC, REAL TIME: 16.63 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.44 SEC, REAL TIME: 8.45 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 * 49.64 49.51 0.01
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REAL TIME * 59.58 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: 8 ( 1 4 1 2 )
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Number of external orbitals: 344 ( 125 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: 326 (806 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2
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Number of states: 2
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Number of CSFs: 280 (780 determinants, 3136 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: 2468 ( 16 closed/active, 1856 closed/virtual, 0 active/active, 596 active/virtual )
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Total number of variables: 4834
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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 10 44 0 -262.70448286 -262.70448286 -0.00000000 0.00002504 0.00000000 0.00000001 0.27E-06 7.05
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08)
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Final energy: -262.70448286
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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 0.99915
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2.1 2.00000 0.00000 1 1 s 1.00084
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3.1 2.00000 0.00000 3 1 s 1.00063
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4.1 2.00000 0.00000 2 1 s 1.00014
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5.1 2.00000 0.00000 1 2 s 0.42573 2 4 s -0.30286 3 2 s 0.37525 5 2 s 0.67304
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8 3 s 0.30869 9 3 s -0.30914
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6.1 2.00000 0.00000 1 2 s -0.38942 2 2 s 0.59680 3 2 s 0.52815
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7.1 2.00000 0.00000 1 2 s 0.47374 2 2 s 0.43768 3 1 pz -0.34760 5 2 s -0.25422
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5 1 pz 0.37400 7 1 s 0.28336 8 3 s -0.26112
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8.1 2.00000 0.00000 1 1 pz 0.35205 3 1 py 0.49004 7 1 s 0.41737 9 1 s 0.57477
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9.1 2.00000 0.00000 1 1 pz 0.27130 2 1 pz 0.59215 3 2 s 0.27871 7 1 s 0.33851
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8 1 s -0.68924
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10.1 2.00000 0.00000 1 1 pz 0.49898 3 1 pz 0.40711 5 1 pz -0.31482 5 1 py 0.32726
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7 1 s 0.49798 7 3 s -0.34304 9 1 s -0.50437 9 3 s 0.32359
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11.1 1.00000 0.00000 3 1 pz -0.26747 5 2 s 0.43961 5 1 pz 0.54391 5 1 py 0.52143
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1.2 1.00000 0.00000 1 1 px 0.28649 2 1 px 0.33344 3 1 px 0.47410 5 1 px 0.48964
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2.2 1.00000 0.00000 1 1 px -0.47812 2 1 px 0.48903 3 1 px 0.34477 5 1 px -0.42131
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3.2 1.00000 0.00000 1 1 px 0.69886 2 1 px 0.48735 3 1 px -0.34067 5 1 px -0.48792
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4.2 1.00000 0.00000 1 1 px -0.43045 2 1 px 0.62514 3 1 px -0.76756 5 1 px 0.73091
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1.3 2.00000 0.00000 5 1 s 0.99882
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2.3 2.00000 0.00000 3 1 s 1.00052
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3.3 2.00000 0.00000 1 1 py 0.26119 3 2 s 0.44561 5 2 s 0.78568
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4.3 2.00000 0.00000 1 1 py -0.35694 2 1 py 0.30175 3 2 s 0.66802 5 2 s -0.31510
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5 1 pz -0.30178 9 1 s 0.39016
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5.3 2.00000 0.00000 1 1 py -0.38514 2 1 py -0.40285 3 1 pz 0.56047 5 1 py 0.30502
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5 1 pz -0.49537
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6.3 2.00000 0.00000 2 1 py -0.42203 3 4 s 0.27425 3 1 py 0.70508 9 1 s 0.69123
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9 3 s -0.34092
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7.3 1.00000 0.00000 1 1 py -0.25996 5 2 s 0.27692 5 1 py 0.78183 5 1 pz 0.36008
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1.4 1.00000 0.00000 3 1 px 0.49821 5 1 px 0.72091
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2.4 1.00000 0.00000 3 1 px 0.81212 5 1 px -0.62804
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CI Coefficients of symmetry 1
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=============================
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2 2200 2 20 0.92644559
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2 2020 2 20 -0.13836178
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2 2200 2 02 -0.13831198
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2 2200 2 ba -0.10350003
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2 2200 2 ab 0.10350003
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2 2aa0 2 bb 0.09920942
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2 2bb0 2 aa 0.09920942
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2 2ab0 2 ab -0.08137453
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2 2ba0 2 ba -0.08137453
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2 a20a 2 bb 0.06508903
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2 b20b 2 aa 0.06508903
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2 baab 2 20 -0.05896115
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2 abba 2 20 -0.05896115
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Energy: -262.85390915
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CI Coefficients of symmetry 2
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=============================
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2 2200 b 2a -0.62859009 0.10712688
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2 2200 a 2b 0.62859009 -0.10712688
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a 22b0 2 20 0.09391810 0.58284191
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b 22a0 2 20 -0.09391810 -0.58284191
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2 2aa0 b 2b 0.05636955 0.21866743
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2 2bb0 a 2a 0.05636955 0.21866743
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2 2200 b a2 -0.11921628 -0.00923096
|
|
2 2200 a b2 0.11921628 0.00923096
|
|
2 2ba0 b 2a -0.04478603 -0.11614490
|
|
2 2ab0 a 2b -0.04478603 -0.11614490
|
|
b 22b0 2 aa -0.11017502 0.03120083
|
|
a 22a0 2 bb -0.11017502 0.03120083
|
|
2 2ab0 b 2a -0.01158353 -0.10252253
|
|
2 2ba0 a 2b -0.01158353 -0.10252253
|
|
2 2220 a b0 -0.00561416 0.08320980
|
|
2 2220 b a0 0.00561416 -0.08320980
|
|
2 2020 b 2a 0.08175982 -0.00684794
|
|
2 2020 a 2b -0.08175982 0.00684794
|
|
b 22a0 2 ba 0.08041846 -0.01291301
|
|
a 22b0 2 ab 0.08041846 -0.01291301
|
|
a 2bab 2 20 0.00854292 0.07532838
|
|
b 2aba 2 20 0.00854292 0.07532838
|
|
b 220a 2 20 0.06906880 -0.04902532
|
|
a 220b 2 20 -0.06906880 0.04902532
|
|
a b200 2 22 0.01629319 -0.06901732
|
|
b a200 2 22 -0.01629319 0.06901732
|
|
a 22b0 2 02 -0.02274038 -0.06679383
|
|
b 22a0 2 02 0.02274038 0.06679383
|
|
a 220b 2 ba -0.01662741 0.06554220
|
|
b 220a 2 ab -0.01662741 0.06554220
|
|
a 2bba 2 20 -0.01335099 -0.05843110
|
|
b 2aab 2 20 -0.01335099 -0.05843110
|
|
a 2b00 2 22 -0.05769610 -0.03719951
|
|
b 2a00 2 22 0.05769610 0.03719951
|
|
b 220b 2 aa 0.05699100 -0.03675847
|
|
a 220a 2 bb 0.05699100 -0.03675847
|
|
2 2a0a b 2b 0.05585491 -0.03293045
|
|
2 2b0b a 2a 0.05585491 -0.03293045
|
|
a b220 2 20 0.00424920 0.05271298
|
|
b a220 2 20 -0.00424920 -0.05271298
|
|
|
|
Energy: -262.67036028 -262.58917913
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.853909154977
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.61342452
|
|
One electron energy -769.63202574
|
|
Two electron energy 297.52657637
|
|
Virial ratio 2.00091574
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.98673983
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.50787822
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -262.670360282280
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.69673548
|
|
One electron energy -769.54199877
|
|
Two electron energy 297.62009827
|
|
Virial ratio 1.99989960
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.27127604
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.68946976
|
|
|
|
Results for state 2.2
|
|
=====================
|
|
!MCSCF STATE 2.2 Energy -262.589179129809
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.64751903
|
|
One electron energy -769.38979511
|
|
Two electron energy 297.54907576
|
|
Virial ratio 1.99977788
|
|
|
|
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.32790051
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.83338538
|
|
|
|
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> -0.986739833028 au = -2.507878224827 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.271276039347 au = -0.689469756083 Debye
|
|
!MCSCF expec <2.2|DMZ|2.2> -0.327900510697 au = -0.833385379977 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> 0.363097910592 au = 0.922842387603 Debye
|
|
!MCSCF trans <1.1|DMX|2.2> 0.157843392082 au = 0.401171608447 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59700 5 1 s 0.99915
|
|
2.1 2.00000 -11.29451 1 1 s 1.00084
|
|
3.1 2.00000 -11.26820 3 1 s 1.00063
|
|
4.1 2.00000 -11.23597 2 1 s 1.00014
|
|
5.1 2.00000 -1.31440 1 2 s 0.42573 2 4 s -0.30286 3 2 s 0.37525 5 2 s 0.67304
|
|
8 3 s 0.30869 9 3 s -0.30914
|
|
6.1 2.00000 -1.06393 1 2 s -0.38942 2 2 s 0.59680 3 2 s 0.52815
|
|
7.1 2.00000 -0.88839 1 2 s 0.47374 2 2 s 0.43768 3 1 pz -0.34760 5 2 s -0.25422
|
|
5 1 pz 0.37400 7 1 s 0.28336 8 3 s -0.26112
|
|
8.1 2.00000 -0.72000 1 1 pz 0.35205 3 1 py 0.49004 7 1 s 0.41737 9 1 s 0.57477
|
|
9.1 2.00000 -0.63911 1 1 pz 0.27130 2 1 pz 0.59215 3 2 s 0.27871 7 1 s 0.33851
|
|
8 1 s -0.68924
|
|
10.1 2.00000 -0.57002 1 1 pz 0.49898 3 1 pz 0.40711 5 1 pz -0.31482 5 1 py 0.32726
|
|
7 1 s 0.49798 7 3 s -0.34304 9 1 s -0.50437 9 3 s 0.32359
|
|
11.1 1.70679 -0.44264 3 1 pz -0.26747 5 2 s 0.43961 5 1 pz 0.54391 5 1 py 0.52143
|
|
1.2 1.94867 -0.57640 1 1 px 0.37376 3 1 px 0.38913 5 1 px 0.57571
|
|
2.2 1.86767 -0.36557 1 1 px -0.40072 2 1 px 0.55557 3 1 px 0.43209 5 1 px -0.30955
|
|
3.2 0.40866 0.07211 1 1 px 0.68282 2 1 px 0.51542 3 1 px -0.38084 5 1 px -0.44172
|
|
4.2 0.07239 0.34731 1 1 px -0.46675 2 1 px 0.59650 3 1 px -0.75211 5 1 px 0.75310
|
|
1.3 2.00000 -15.59703 5 1 s 0.99882
|
|
2.3 2.00000 -11.26819 3 1 s 1.00052
|
|
3.3 2.00000 -1.19907 1 1 py 0.26119 3 2 s 0.44561 5 2 s 0.78568
|
|
4.3 2.00000 -0.88675 1 1 py -0.35694 2 1 py 0.30175 3 2 s 0.66802 5 2 s -0.31510
|
|
5 1 pz -0.30178 9 1 s 0.39016
|
|
5.3 2.00000 -0.69665 1 1 py -0.38514 2 1 py -0.40285 3 1 pz 0.56047 5 1 py 0.30502
|
|
5 1 pz -0.49537
|
|
6.3 2.00000 -0.57082 2 1 py -0.42203 3 4 s 0.27425 3 1 py 0.70508 9 1 s 0.69123
|
|
9 3 s -0.34092
|
|
7.3 1.62429 -0.36540 1 1 py -0.25996 5 2 s 0.27692 5 1 py 0.78183 5 1 pz 0.36008
|
|
1.4 1.89455 -0.43136 3 1 px 0.48574 5 1 px 0.73042
|
|
2.4 0.47699 0.04209 3 1 px 0.81964 5 1 px -0.61696
|
|
|
|
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
|
|
=============================
|
|
|
|
2 2200 2 20 0.92227586
|
|
2 2200 2 02 -0.13468010
|
|
2 2020 2 20 -0.13076348
|
|
2 2200 2 ab 0.11908035
|
|
2 2200 2 ba -0.11908035
|
|
2 2aa0 2 bb 0.09613162
|
|
2 2bb0 2 aa 0.09613162
|
|
2 2ab0 2 ab -0.08085079
|
|
2 2ba0 2 ba -0.08085079
|
|
2 a20a 2 bb 0.06472837
|
|
2 b20b 2 aa 0.06472837
|
|
2 baab 2 20 -0.05359264
|
|
2 abba 2 20 -0.05359264
|
|
|
|
Energy: -262.85390915
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2 2200 b 2a -0.62955408 0.10728882
|
|
2 2200 a 2b 0.62955408 -0.10728882
|
|
a 22b0 2 20 0.08980839 0.58498015
|
|
b 22a0 2 20 -0.08980839 -0.58498015
|
|
2 2bb0 a 2a 0.06790216 0.20345573
|
|
2 2aa0 b 2b 0.06790216 0.20345573
|
|
2 2200 b a2 -0.10957025 -0.01073544
|
|
2 2200 a b2 0.10957025 0.01073544
|
|
b 22b0 2 aa -0.10740497 0.02918230
|
|
a 22a0 2 bb -0.10740497 0.02918230
|
|
2 2ab0 a 2b -0.05284865 -0.10586928
|
|
2 2ba0 b 2a -0.05284865 -0.10586928
|
|
2 2ab0 b 2a -0.01505351 -0.09758645
|
|
2 2ba0 a 2b -0.01505351 -0.09758645
|
|
2 a2a0 b 2b 0.03129993 -0.08619888
|
|
2 b2b0 a 2a 0.03129993 -0.08619888
|
|
2 2220 a b0 -0.00264107 0.08050286
|
|
2 2220 b a0 0.00264107 -0.08050286
|
|
b 22a0 2 ba 0.08016429 -0.00427452
|
|
a 22b0 2 ab 0.08016429 -0.00427452
|
|
2 2020 b 2a 0.07966621 -0.00809338
|
|
2 2020 a 2b -0.07966621 0.00809338
|
|
a 2bab 2 20 0.00662453 0.07668097
|
|
b 2aba 2 20 0.00662453 0.07668097
|
|
b 220a 2 20 0.07371573 -0.01922107
|
|
a 220b 2 20 -0.07371573 0.01922107
|
|
a 220b 2 ba -0.01698798 0.06614363
|
|
b 220a 2 ab -0.01698798 0.06614363
|
|
a 22b0 2 02 -0.02150469 -0.06611329
|
|
b 22a0 2 02 0.02150469 0.06611329
|
|
b 220b 2 aa 0.06282861 -0.03822499
|
|
a 220a 2 bb 0.06282861 -0.03822499
|
|
2 2a0a b 2b 0.06077810 -0.03938634
|
|
2 2b0b a 2a 0.06077810 -0.03938634
|
|
a 2bba 2 20 -0.01439127 -0.06073343
|
|
b 2aab 2 20 -0.01439127 -0.06073343
|
|
a b200 2 22 0.02819223 -0.05937567
|
|
b a200 2 22 -0.02819223 0.05937567
|
|
a b220 2 20 0.00986294 0.05313667
|
|
b a220 2 20 -0.00986294 -0.05313667
|
|
a 2b00 2 22 -0.05288594 -0.05125117
|
|
b 2a00 2 22 0.05288594 0.05125117
|
|
2 a2b0 a 2b 0.01534163 0.05225599
|
|
2 b2a0 b 2a 0.01534163 0.05225599
|
|
2 22ba a b0 -0.01353687 0.05093869
|
|
2 22ab b a0 -0.01353687 0.05093869
|
|
|
|
Energy: -262.67036028 -262.58917913
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 * 62.27 12.62 49.51 0.01
|
|
REAL TIME * 73.22 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 230 conf 326 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35696 conf 148792 CSFs
|
|
N-2 el internal: 22477 conf 144551 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.87 sec, npass= 1 Memory used: 6.38 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85390915
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148792
|
|
|
|
Number of internal configurations: 12105
|
|
Number of singly external configurations: 12677540
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17541037
|
|
Total number of uncontracted configurations: 2267946431
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06094975
|
|
Zeroth-order valence energy: -21.59346262
|
|
Zeroth-order total energy: -134.40287215
|
|
First-order energy: -128.45103700
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.39 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06674659 -0.02002398 -262.87393313 -0.02002398 -0.87740195 0.67D-01 0.17D+00 10.18
|
|
2 1 1 1.23663259 -0.94863524 -263.80254439 -0.92861126 0.00134563 0.22D-03 0.13D-03 33.96
|
|
3 1 1 1.23609351 -0.94925827 -263.80316743 -0.00062304 -0.00059233 0.24D-05 0.39D-06 60.27
|
|
4 1 1 1.23618902 -0.94929213 -263.80320128 -0.00003386 0.00001422 0.32D-07 0.70D-08 86.76
|
|
5 1 1 1.23618666 -0.94929148 -263.80320063 0.00000065 -0.00000422 0.60D-09 0.71D-10 113.26
|
|
6 1 1 1.23618718 -0.94929163 -263.80320079 -0.00000016 0.00000020 0.14D-10 0.17D-11 136.62
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23618718 -0.87843548 -263.73234463
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00420477 0.00189650
|
|
Space S -0.16440959 0.06553372
|
|
Space P -0.70982111 0.16875695
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 5.6% 4.7%
|
|
P 0.2% 81.0% 0.8%
|
|
|
|
Initialization: 5.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 136.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00189650 gnorms= 0.06553372 gnormp= 0.16875695 gnorm= 1.23618718
|
|
ecorri= -0.00420477 ecorrs= -0.16440959 ecorrp= -0.70982111 ecorr= -0.94929163
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9222758
|
|
2222222220022222/\ 0.1684052
|
|
22222222//022222\\ 0.1665058
|
|
222222222002222202 -0.1346806
|
|
222222220202222220 -0.1307630
|
|
2222222/20/22222\\ 0.1121131
|
|
2222222/\/\2222220 0.0893206
|
|
22222222/\022222/\ -0.0655692
|
|
|
|
|
|
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 0.00189650 -0.00420477 0.94020369
|
|
Singles 0.06553372 -0.16440955 -0.35534228
|
|
Pairs 0.16875695 -0.70982110 -1.53415305
|
|
Total 1.23618718 -0.87843542 -0.94929163
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85390915
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.13946338
|
|
One electron energy -769.19394806
|
|
Two electron energy 296.13920705
|
|
Virial quotient -1.00252238
|
|
Correlation energy -0.94929163
|
|
!RSPT2 STATE 1.1 Energy -263.803200788563
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90491652
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.29991773
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.635625695598
|
|
|
|
Correlation energy -0.96634791
|
|
!RSPT3 STATE 1.1 Energy -263.820257067703
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 * 537.83 475.56 12.62 49.51 0.01
|
|
REAL TIME * 555.41 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67036028
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.68D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11372
|
|
Number of singly external configurations: 12181174
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17043938
|
|
Total number of uncontracted configurations: 2223109962
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.36D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06094975
|
|
Zeroth-order valence energy: -20.90672152
|
|
Zeroth-order total energy: -133.71613105
|
|
First-order energy: -128.95422923
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163713 words, CPU-Time: 0.29 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.08584437 -0.02575331 -262.69611359 -0.02575331 -0.90229026 0.86D-01 0.17D+00 3.29
|
|
2 1 1 1.26186316 -0.98415284 -263.65451312 -0.95839953 0.00119229 0.22D-03 0.13D-03 26.24
|
|
3 1 1 1.26133406 -0.98470165 -263.65506193 -0.00054881 -0.00052561 0.33D-05 0.32D-06 47.89
|
|
4 1 1 1.26140771 -0.98472799 -263.65508827 -0.00002634 0.00000738 0.54D-07 0.80D-08 71.26
|
|
5 1 1 1.26141037 -0.98472885 -263.65508913 -0.00000086 -0.00000358 0.26D-08 0.11D-09 93.81
|
|
6 1 1 1.26141065 -0.98472893 -263.65508921 -0.00000008 0.00000010 0.86D-10 0.49D-11 117.23
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.26141065 -0.90630573 -263.57666602
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00696805 0.00536617
|
|
Space S -0.18945203 0.08484668
|
|
Space P -0.70988565 0.17119781
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.1% 4.7%
|
|
P 0.1% 85.3% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 117.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00536617 gnorms= 0.08484668 gnormp= 0.17119781 gnorm= 1.26141065
|
|
ecorri= -0.00696805 ecorrs= -0.18945203 ecorrp= -0.70988565 ecorr= -0.98472893
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222/2\ 0.8903237
|
|
222222/22/022222\\ -0.1860306
|
|
222222222002222/\2 0.1549558
|
|
222222/22\02222220 0.1270094
|
|
22222222//02222\2\ 0.1176109
|
|
222222220202222/2\ -0.1126651
|
|
222222/220/22222\\ 0.1088220
|
|
22222222/0/2222\2\ 0.1052701
|
|
222222/220\2222220 -0.1042497
|
|
2222222/\/\2222/2\ 0.0924643
|
|
222222/2\002222222 -0.0747927
|
|
2222222/2\02222/2\ 0.0619833
|
|
22222222//02222\\2 0.0557549
|
|
2222222/2/02222\2\ 0.0542128
|
|
222222/22\022222/\ 0.0529234
|
|
2222222/20/2222\2\ 0.0526353
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00536617 -0.00696805 0.96958686
|
|
Singles 0.08484668 -0.18945199 -0.41169082
|
|
Pairs 0.17119781 -0.70988563 -1.54262497
|
|
Total 1.26141065 -0.90630567 -0.98472893
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67036028
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.26574360
|
|
One electron energy -769.01597013
|
|
Two electron energy 296.10934070
|
|
Virial quotient -1.00147891
|
|
Correlation energy -0.98472893
|
|
!RSPT2 STATE 1.2 Energy -263.655089210859
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.28078098
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.71362731
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.447690076980
|
|
|
|
Correlation energy -0.98053205
|
|
!RSPT3 STATE 1.2 Energy -263.650892327875
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 * 981.80 443.97 475.56 12.62 49.51 0.01
|
|
REAL TIME * 1003.86 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.58917913
|
|
1 -262.67036028
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11372
|
|
Number of singly external configurations: 12181174
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17043938
|
|
Total number of uncontracted configurations: 2223109962
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06094975
|
|
Zeroth-order valence energy: -20.75102818
|
|
Zeroth-order total energy: -133.56043772
|
|
First-order energy: -129.02874141
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163713 words, CPU-Time: 0.67 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.09751325 -0.02925398 -262.61843311 -0.02925398 -0.91732679 0.98D-01 0.17D+00 7.44
|
|
2 1 2 1.27788699 -1.00533350 -263.59451263 -0.97607952 0.00188959 0.40D-03 0.14D-03 31.94
|
|
3 1 2 1.27795166 -1.00623146 -263.59541059 -0.00089796 -0.00061630 0.98D-05 0.48D-06 57.72
|
|
4 1 2 1.27804441 -1.00626625 -263.59544538 -0.00003479 0.00001326 0.21D-06 0.19D-07 81.39
|
|
5 1 2 1.27805724 -1.00627023 -263.59544936 -0.00000399 -0.00000556 0.19D-07 0.24D-09 105.57
|
|
6 1 2 1.27805761 -1.00627035 -263.59544948 -0.00000012 0.00000022 0.60D-09 0.27D-10 130.27
|
|
7 1 2 1.27805825 -1.00627054 -263.59544967 -0.00000019 -0.00000012 0.64D-10 0.60D-12 154.65
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.27805825 -0.92285307 -263.51203220
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00882655 0.00861424
|
|
Space S -0.19967378 0.09582560
|
|
Space P -0.71435273 0.17361842
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 5.7% 4.5%
|
|
P 0.2% 83.9% 0.7%
|
|
|
|
Initialization: 0.7%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 154.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00861424 gnorms= 0.09582560 gnormp= 0.17361842 gnorm= 1.27805825
|
|
ecorri= -0.00882655 ecorrs= -0.19967378 ecorrp= -0.71435273 ecorr= -1.00627054
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/22\02222220 0.8272870
|
|
22222222//02222\2\ 0.3523961
|
|
222222222002222/2\ -0.1517292
|
|
2222222/2/02222\2\ -0.1493023
|
|
222222/2\/\2222220 0.1374137
|
|
222222222202222/\0 0.1138465
|
|
222222/220\22222/\ -0.0940616
|
|
222222/22\02222202 -0.0934999
|
|
222222/\2002222222 -0.0839676
|
|
222222222//2222\\0 -0.0820806
|
|
222222220//2222\2\ -0.0796031
|
|
222222/\2202222220 0.0751478
|
|
222222/2\002222222 -0.0724778
|
|
2222222/2/02222\\2 -0.0693040
|
|
22222222/0/2222\2\ -0.0682198
|
|
222222/220/22222\\ -0.0662084
|
|
2222222//202222\2\ -0.0641815
|
|
222222/20\22222220 -0.0580882
|
|
222222222/\2222/\0 -0.0544882
|
|
222222/20\02222222 -0.0536305
|
|
222222//2\/22222\\ -0.0533152
|
|
222222/22/022222\\ 0.0505466
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00861424 -0.00882655 0.98702176
|
|
Singles 0.09582560 -0.19967379 -0.43544493
|
|
Pairs 0.17361842 -0.71435273 -1.55784737
|
|
Total 1.27805825 -0.92285306 -1.00627054
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.58917913
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.22679921
|
|
One electron energy -768.85416199
|
|
Two electron energy 296.00717209
|
|
Virial quotient -1.00140051
|
|
Correlation energy -1.00627054
|
|
!RSPT2 STATE 2.2 Energy -263.595449672302
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.40715342
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.03481299
|
|
|
|
!RSPT expec <2.2|H|2.2> -263.364586483575
|
|
|
|
Correlation energy -0.99101578
|
|
!RSPT3 STATE 2.2 Energy -263.580194906338
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 * 1470.84 489.04 443.97 475.56 12.62 49.51 0.01
|
|
REAL TIME * 1498.33 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 230 conf 326 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35696 conf 148792 CSFs
|
|
N-2 el internal: 22477 conf 144551 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85390915
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148792
|
|
|
|
Number of internal configurations: 12105
|
|
Number of singly external configurations: 12677540
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17541037
|
|
Total number of uncontracted configurations: 2267946431
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06094975
|
|
Zeroth-order valence energy: -14.22400187
|
|
Zeroth-order total energy: -127.03341140
|
|
First-order energy: -135.82049776
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.32 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06209057 -0.01862717 -262.87253633 -0.01862717 -0.87129901 0.62D-01 0.17D+00 3.31
|
|
2 1 1 1.23137652 -0.94129020 -263.79519936 -0.92266303 0.00107001 0.16D-03 0.12D-03 29.27
|
|
3 1 1 1.23085017 -0.94184045 -263.79574960 -0.00055025 -0.00053205 0.16D-05 0.28D-06 55.60
|
|
4 1 1 1.23093881 -0.94187108 -263.79578023 -0.00003063 0.00000881 0.14D-07 0.47D-08 82.72
|
|
5 1 1 1.23093679 -0.94187051 -263.79577966 0.00000057 -0.00000331 0.21D-09 0.32D-10 109.84
|
|
6 1 1 1.23093719 -0.94187063 -263.79577978 -0.00000012 0.00000010 0.31D-11 0.64D-12 135.91
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23093719 -0.87258947 -263.72649862
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00409314 0.00178472
|
|
Space S -0.16008490 0.06133815
|
|
Space P -0.70841143 0.16781432
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 5.7% 4.5%
|
|
P 0.1% 86.2% 0.7%
|
|
|
|
Initialization: 0.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 135.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00178472 gnorms= 0.06133815 gnormp= 0.16781432 gnorm= 1.23093719
|
|
ecorri= -0.00409314 ecorrs= -0.16008490 ecorrp= -0.70841143 ecorr= -0.94187063
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9222758
|
|
2222222220022222/\ 0.1684052
|
|
22222222//022222\\ 0.1665058
|
|
222222222002222202 -0.1346806
|
|
222222220202222220 -0.1307630
|
|
2222222/20/22222\\ 0.1121131
|
|
2222222/\/\2222220 0.0893206
|
|
22222222/\022222/\ -0.0655692
|
|
|
|
|
|
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 0.00178472 -0.00409313 0.93303435
|
|
Singles 0.06133815 -0.16008488 -0.34559036
|
|
Pairs 0.16781432 -0.70841142 -1.52931462
|
|
Total 1.23093719 -0.87258943 -0.94187063
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85390915
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.14655996
|
|
One electron energy -769.20649225
|
|
Two electron energy 296.15917225
|
|
Virial quotient -1.00246714
|
|
Correlation energy -0.94187063
|
|
!RSPT2 STATE 1.1 Energy -263.795779781955
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91843031
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.33426411
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.638697101758
|
|
|
|
Correlation energy -0.96602464
|
|
!RSPT3 STATE 1.1 Energy -263.819933797056
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 * 1956.73 485.89 489.04 443.97 475.56 12.62 49.51 0.01
|
|
REAL TIME * 1989.97 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67036028
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.68D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11372
|
|
Number of singly external configurations: 12181174
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17043938
|
|
Total number of uncontracted configurations: 2223109962
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.36D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06094975
|
|
Zeroth-order valence energy: -13.79133047
|
|
Zeroth-order total energy: -126.60074001
|
|
First-order energy: -136.06962027
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163713 words, CPU-Time: 0.85 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.07220669 -0.02166201 -262.69202229 -0.02166201 -0.88551633 0.72D-01 0.17D+00 4.61
|
|
2 1 1 1.24364702 -0.96136662 -263.63172690 -0.93970461 0.00100359 0.13D-03 0.10D-03 29.19
|
|
3 1 1 1.24294279 -0.96171800 -263.63207828 -0.00035138 -0.00041902 0.11D-05 0.17D-06 56.50
|
|
4 1 1 1.24300810 -0.96174005 -263.63210033 -0.00002205 0.00000402 0.57D-08 0.31D-08 83.38
|
|
5 1 1 1.24300748 -0.96173988 -263.63210016 0.00000017 -0.00000203 0.80D-10 0.13D-10 107.16
|
|
6 1 1 1.24300775 -0.96173996 -263.63210024 -0.00000008 0.00000002 0.79D-12 0.28D-12 130.80
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24300775 -0.88883763 -263.55919792
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00599010 0.00354435
|
|
Space S -0.17796012 0.07149684
|
|
Space P -0.70488742 0.16796656
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 5.8% 4.5%
|
|
P 0.2% 85.1% 0.7%
|
|
|
|
Initialization: 1.0%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 130.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00354435 gnorms= 0.07149684 gnormp= 0.16796656 gnorm= 1.24300775
|
|
ecorri= -0.00599010 ecorrs= -0.17796012 ecorrp= -0.70488742 ecorr= -0.96173996
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222/2\ 0.8903237
|
|
222222/22/022222\\ -0.1860306
|
|
222222222002222/\2 0.1549558
|
|
222222/22\02222220 0.1270094
|
|
22222222//02222\2\ 0.1176109
|
|
222222220202222/2\ -0.1126651
|
|
222222/220/22222\\ 0.1088220
|
|
22222222/0/2222\2\ 0.1052701
|
|
222222/220\2222220 -0.1042497
|
|
2222222/\/\2222/2\ 0.0924643
|
|
222222/2\002222222 -0.0747927
|
|
2222222/2\02222/2\ 0.0619833
|
|
22222222//02222\\2 0.0557549
|
|
2222222/2/02222\2\ 0.0542128
|
|
222222/22\022222/\ 0.0529234
|
|
2222222/20/2222\2\ 0.0526353
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00354435 -0.00599009 0.94877713
|
|
Singles 0.07149684 -0.17796011 -0.38511274
|
|
Pairs 0.16796656 -0.70488741 -1.52540435
|
|
Total 1.24300775 -0.88883762 -0.96173996
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67036028
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.26833689
|
|
One electron energy -769.06440179
|
|
Two electron energy 296.18076132
|
|
Virial quotient -1.00138172
|
|
Correlation energy -0.96173996
|
|
!RSPT2 STATE 1.2 Energy -263.632100241738
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.27961250
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.71065755
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.457991577807
|
|
|
|
Correlation energy -0.97903179
|
|
!RSPT3 STATE 1.2 Energy -263.649392074704
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 * 2441.12 484.39 485.89 489.04 443.97 475.56 12.62 49.51 0.01
|
|
REAL TIME * 2480.09 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.58917913
|
|
1 -262.67036028
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11372
|
|
Number of singly external configurations: 12181174
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17043938
|
|
Total number of uncontracted configurations: 2223109962
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06094975
|
|
Zeroth-order valence energy: -13.71233825
|
|
Zeroth-order total energy: -126.52174778
|
|
First-order energy: -136.06743135
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163713 words, CPU-Time: 0.30 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.07728473 -0.02318542 -262.61236455 -0.02318542 -0.89549586 0.77D-01 0.17D+00 6.47
|
|
2 1 2 1.25069365 -0.97435355 -263.56353268 -0.95116813 0.00150427 0.17D-03 0.10D-03 30.74
|
|
3 1 2 1.25014879 -0.97481120 -263.56399033 -0.00045766 -0.00044367 0.13D-05 0.23D-06 55.61
|
|
4 1 2 1.25022890 -0.97483812 -263.56401725 -0.00002692 0.00000663 0.82D-08 0.39D-08 77.70
|
|
5 1 2 1.25022774 -0.97483780 -263.56401693 0.00000033 -0.00000229 0.12D-09 0.20D-10 100.11
|
|
6 1 2 1.25022813 -0.97483791 -263.56401704 -0.00000012 0.00000004 0.12D-11 0.47D-12 123.22
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.25022813 -0.89976947 -263.48894860
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00709662 0.00448887
|
|
Space S -0.18437154 0.07611285
|
|
Space P -0.70830132 0.16962640
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.0%
|
|
S 6.0% 4.6%
|
|
P 0.1% 83.1% 0.7%
|
|
|
|
Initialization: 0.6%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 123.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00448887 gnorms= 0.07611285 gnormp= 0.16962640 gnorm= 1.25022813
|
|
ecorri= -0.00709662 ecorrs= -0.18437154 ecorrp= -0.70830132 ecorr= -0.97483791
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/22\02222220 0.8272870
|
|
22222222//02222\2\ 0.3523961
|
|
222222222002222/2\ -0.1517292
|
|
2222222/2/02222\2\ -0.1493023
|
|
222222/2\/\2222220 0.1374137
|
|
222222222202222/\0 0.1138465
|
|
222222/220\22222/\ -0.0940616
|
|
222222/22\02222202 -0.0934999
|
|
222222/\2002222222 -0.0839676
|
|
222222222//2222\\0 -0.0820806
|
|
222222220//2222\2\ -0.0796031
|
|
222222/\2202222220 0.0751478
|
|
222222/2\002222222 -0.0724778
|
|
2222222/2/02222\\2 -0.0693040
|
|
22222222/0/2222\2\ -0.0682198
|
|
222222/220/22222\\ -0.0662084
|
|
2222222//202222\2\ -0.0641815
|
|
222222/20\22222220 -0.0580882
|
|
222222222/\2222/\0 -0.0544882
|
|
222222/20\02222222 -0.0536305
|
|
222222//2\/22222\\ -0.0533152
|
|
222222/22/022222\\ 0.0505466
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00448887 -0.00709662 0.95946050
|
|
Singles 0.07611285 -0.18437152 -0.39950757
|
|
Pairs 0.16962640 -0.70830131 -1.53479084
|
|
Total 1.25022813 -0.89976945 -0.97483791
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.58917913
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.23930776
|
|
One electron energy -768.92661069
|
|
Two electron energy 296.11105343
|
|
Virial quotient -1.00123351
|
|
Correlation energy -0.97483791
|
|
!RSPT2 STATE 2.2 Energy -263.564017042746
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.38246761
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.97207203
|
|
|
|
!RSPT expec <2.2|H|2.2> -263.380194053530
|
|
|
|
Correlation energy -0.98894909
|
|
!RSPT3 STATE 2.2 Energy -263.578128217941
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 * 2894.77 453.63 484.39 485.89 489.04 443.97 475.56 12.62 49.51 0.01
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REAL TIME * 2938.89 SEC
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DISK USED * 9.51 GB
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**********************************************************************************************************************************
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|
|
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RS3/aug-cc-pVTZ energy= -263.578128217941
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|
|
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RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-263.57812822 -263.64939207 -263.81993380 -263.58019491 -263.65089233 -263.82025707 -262.58917913
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**********************************************************************************************************************************
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Molpro calculation terminated
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