2137 lines
91 KiB
Plaintext
2137 lines
91 KiB
Plaintext
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Working directory : /state/partition1/1196913/molpro.JkKFWDFQOa/
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Global scratch directory : /state/partition1/1196913/molpro.JkKFWDFQOa/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196913/molpro.JkKFWDFQOa/
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id : irsamc
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Nodes nprocs
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compute-14-4.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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***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A1'(pi,pi*),1E'(pi,pi*) calc
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memory,2000,m
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file,2,triaz_sa4cas9_avtz_3ep.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 -2.11414732 -1.22060353
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C 0.00000000 0.00000000 2.44120705
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C 0.00000000 2.11414732 -1.22060353
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N 0.00000000 -2.24624733 1.29687150
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N 0.00000000 2.24624733 1.29687150
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N 0.00000000 0.00000000 -2.59374300
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H 0.00000000 3.88296710 -2.24183210
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H 0.00000000 -3.88296710 -2.24183210
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H 0.00000000 0.00000000 4.48366420}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,6,7,3
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closed,11,0,7,0
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wf,42,1,0
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wf,42,1,2
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state,2
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wf,42,3,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3,maxiti=200
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wf,42,1,0}
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{RS3,shift=0.3,maxiti=200
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wf,42,1,2}
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{RS3,shift=0.3,maxiti=200
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wf,42,1,2
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state,1,2}
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{RS3,shift=0.3,maxiti=200
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wf,42,3,2}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,1,2}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,1,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,3,2}
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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 * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A1'(pi,pi*),1E'(pi
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64 bit serial version DATE: 28-Jan-22 TIME: 22:41:17
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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 triaz_sa4cas9_avtz_3ep.wfu assigned. Implementation=df Size= 20.24 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(2:4) = 0.00000000 0.00000000 0.00000000
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_DMY(2:4) = 0.00000000 0.00000000 0.00000000
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_DMZ(1:4) = -0.00000001 0.00000005 0.09350493 -0.09350487
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.43544141
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_LUMO = 2.40000000
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_ELUMO = 0.09798034
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_ENERGY(1:4) = -278.87679756 -278.71432313 -278.67209586 -278.67209587
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.10772655
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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 = 02-Dec-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/TRIAZINE/molpro.xml
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_PGROUP = C2v
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_TIME = 10:04:00
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:4) = 0.00000004 0.00000004 0.00000004 0.00000004
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_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:4) = -0.00000006 -0.00000006 -0.00000006 -0.00000006
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_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.40876679 -0.09350495
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_TRDMZ(1:6) = -0.00000000 -0.00000000 0.40876695 -0.00000000 -0.00000000 -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.24 500 610 700 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 * 31.73 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 -2.114147320 -1.220603530
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2 C 6.00 0.000000000 2.114147320 -1.220603530
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3 C 6.00 0.000000000 0.000000000 2.441207050
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4 N 7.00 0.000000000 -2.246247330 1.296871500
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5 N 7.00 0.000000000 2.246247330 1.296871500
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6 N 7.00 0.000000000 0.000000000 -2.593743000
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7 H 1.00 0.000000000 3.882967100 -2.241832100
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8 H 1.00 0.000000000 -3.882967100 -2.241832100
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9 H 1.00 0.000000000 0.000000000 4.483664200
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Bond lengths in Bohr (Angstrom)
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1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
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( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
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2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
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( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
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Bond angles
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1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
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4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
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5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 483
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NUMBER OF SYMMETRY AOS: 423
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NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 )
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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: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 212.10772655
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Eigenvalues of metric
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1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
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2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
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3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
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4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-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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2545.156 MB (compressed) written to integral file ( 59.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.64 SEC, REAL TIME: 11.54 SEC
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SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.26 SEC, REAL TIME: 6.90 SEC
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FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 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 2190.55 500 700 610 900 950 970 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 20.24 500 610 700 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 * 37.92 37.78 0.01
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REAL TIME * 45.41 SEC
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DISK USED * 7.44 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: 18 ( 11 0 7 0 )
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Number of active orbitals: 9 ( 0 6 0 3 )
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Number of external orbitals: 318 ( 114 60 96 48 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1292 (3560 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
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Number of states: 2
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Number of CSFs: 1692 (2268 determinants, 4536 intermediate states)
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State symmetry 3
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 1710 (2268 determinants, 4536 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: 0.25000
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Weight factors for state symmetry 2: 0.25000 0.25000
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Weight factors for state symmetry 3: 0.25000
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Number of orbital rotations: 2430 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 504 active/virtual )
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Total number of variables: 12794
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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 18 66 0 -278.73382810 -278.73382810 -0.00000000 0.00004042 0.00000000 0.00000007 0.40E-05 6.28
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.97E-08)
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Final energy: -278.73382810
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 4 1 s -0.57660 6 1 s 0.81548
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2.1 2.00000 0.00000 4 1 s 0.81572 6 1 s 0.57677
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3.1 2.00000 0.00000 1 1 s -0.57770 3 1 s 0.81712
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4.1 2.00000 0.00000 1 1 s 0.81709 3 1 s 0.57768
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5.1 2.00000 0.00000 1 2 s 0.47014 3 2 s 0.33244 4 2 s 0.54684 6 2 s 0.38668
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6.1 2.00000 0.00000 1 2 s 0.26892 3 2 s -0.38031 4 2 s -0.44922 6 2 s 0.63530
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7.1 2.00000 0.00000 1 2 s -0.38806 1 1 pz -0.29260 3 2 s 0.54880 4 1 pz 0.41208
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6 2 s 0.27273 9 1 s 0.30098
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8.1 2.00000 0.00000 1 1 pz 0.25177 1 1 py 0.43608 3 1 pz -0.35606 7 1 s -0.55064
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7 3 s 0.26932 9 1 s -0.38936
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9.1 2.00000 0.00000 1 1 pz 0.29680 1 1 py 0.28365 3 1 pz 0.55728 4 1 py -0.35731
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6 1 pz 0.28941 7 1 s -0.38716 9 1 s 0.54753 9 3 s -0.33728
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10.1 2.00000 0.00000 1 2 s 0.35590 3 2 s 0.25166 4 2 s -0.50168 4 1 py 0.41958
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6 2 s -0.35474 6 1 pz 0.34259 7 1 s 0.33691
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11.1 2.00000 0.00000 1 1 pz 0.37120 4 1 pz -0.50459 6 1 pz -0.64113 9 1 s 0.26004
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1.2 1.00000 0.00000 1 1 px 0.45443 3 1 px 0.32133 4 1 px 0.48064 6 1 px 0.33986
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2.2 1.00000 0.00000 1 1 px 0.33035 3 1 px -0.46719 4 1 px -0.39072 6 1 px 0.55256
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3.2 1.00000 0.00000 1 1 px -0.46664 3 1 px 0.65993 4 1 px -0.39033 6 1 px 0.55201
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4.2 1.00000 0.00000 1 1 px -0.71111 3 1 px -0.50283 4 1 px 0.79095 6 1 px 0.55928
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5.2 1.00000 0.00000 1 1 px -0.76953 3 1 px -0.54414 4 1 px -0.55837 4 3 px 0.72135
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6 1 px -0.39483 6 3 px 0.51007
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6.2 1.00000 0.00000 4 1 px 0.67614 4 3 px -0.53738 6 1 px -0.95621 6 3 px 0.75997
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1.3 2.00000 0.00000 4 1 s 0.99874
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2.3 2.00000 0.00000 1 1 s 1.00070
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3.3 2.00000 0.00000 1 2 s 0.46578 3 1 py -0.25809 4 2 s 0.77808
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4.3 2.00000 0.00000 1 2 s -0.67213 3 1 py -0.30147 4 2 s 0.33403 6 1 py 0.39006
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7 1 s 0.36863
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5.3 2.00000 0.00000 1 1 py 0.29267 1 1 pz -0.50691 3 1 py -0.41389 4 1 py 0.29349
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4 1 pz 0.50834 6 1 py -0.41506
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6.3 2.00000 0.00000 1 1 py 0.62434 1 1 pz 0.28365 4 1 pz -0.35731 6 1 py -0.29408
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7 1 s 0.67058 7 3 s -0.41308
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7.3 2.00000 0.00000 3 1 py -0.31308 4 2 s -0.27219 4 1 py 0.77266 6 1 py 0.26202
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7 1 s -0.31848
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1.4 1.00000 0.00000 1 1 px 0.57219 4 1 px 0.67674
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2.4 1.00000 0.00000 1 1 px 0.80824 4 1 px -0.67607
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3.4 1.00000 0.00000 3 2 d2- 0.25378 4 1 px 1.17111 4 3 px -0.93077 4 4 px -0.26406
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CI Coefficients of symmetry 1 (Singlet)
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|
=======================================
|
|
|
|
220000 200 0.94014476
|
|
220000 020 -0.13603674
|
|
202000 200 -0.13603673
|
|
2aa000 bb0 0.08840419
|
|
2bb000 aa0 0.08840419
|
|
2ba000 ba0 -0.07629862
|
|
2ab000 ab0 -0.07629862
|
|
b20b00 aa0 0.06245536
|
|
a20a00 bb0 0.06245536
|
|
baab00 200 -0.06245536
|
|
abba00 200 -0.06245536
|
|
|
|
Energy: -278.87679756
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
220000 aa0 0.65515810 0.64176364
|
|
2aa000 200 -0.65515806 0.64176367
|
|
a20a00 200 -0.19827279 0.00000001
|
|
a2a000 ba0 -0.00000000 -0.16899330
|
|
2a0a00 ab0 -0.00000000 -0.14876843
|
|
202000 aa0 -0.11904225 -0.04836991
|
|
2aa000 020 0.11904225 -0.04836992
|
|
2b0a00 aa0 0.05930261 0.11748359
|
|
aa2000 200 0.05225334 -0.11604446
|
|
a2b000 aa0 0.05225335 0.11595715
|
|
20aa00 200 0.05930261 -0.11288733
|
|
b2a000 aa0 0.00000000 0.09735195
|
|
baab00 aa0 -0.07786362 0.00000000
|
|
2a0b00 aa0 0.00000000 0.07528889
|
|
abba00 aa0 -0.06549556 -0.06094710
|
|
aaaa00 bb0 -0.06549555 0.02858905
|
|
a20a00 020 0.06502549 0.00200504
|
|
a02a00 200 0.06502549 -0.03436309
|
|
2a0a00 ba0 -0.05930261 -0.04400405
|
|
22aa00 000 -0.05930261 0.04860031
|
|
a2a000 ab0 -0.05225334 -0.04431581
|
|
aa0000 220 -0.05225334 0.04422850
|
|
0aa000 220 0.03778600 -0.05158254
|
|
022000 aa0 -0.03778600 -0.05158253
|
|
|
|
Energy: -278.71432313 -278.67209586
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a000 a00 0.64176366
|
|
2a0000 2a0 0.64176365
|
|
aba000 2a0 -0.16899330
|
|
2aba00 a00 -0.14876843
|
|
2aaa00 b00 0.11748360
|
|
a20000 a20 -0.11604446
|
|
aaa000 2b0 0.11595715
|
|
220a00 0a0 -0.11288733
|
|
baa000 2a0 0.09735195
|
|
2aab00 a00 0.07528888
|
|
02a000 a20 -0.05158253
|
|
0a2000 2a0 -0.05158253
|
|
|
|
Energy: -278.67209586
|
|
|
|
|
|
Results for state 1.1 Singlet
|
|
=============================
|
|
!MCSCF STATE 1.1 Singlet Energy -278.876797563542
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.51714681
|
|
One electron energy -797.56732734
|
|
Two electron energy 306.58280322
|
|
Virial ratio 2.00129131
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.00000001
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00000002
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -278.714323125488
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.01385901
|
|
One electron energy -797.39775389
|
|
Two electron energy 306.57570421
|
|
Virial ratio 1.99892645
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.00000002
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000004
|
|
|
|
Results for state 2.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 2.1 Triplet Energy -278.672095863058
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.96007588
|
|
One electron energy -797.27192765
|
|
Two electron energy 306.49210523
|
|
Virial ratio 1.99896767
|
|
|
|
!MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.09350491
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.23765021
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -278.672095863270
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.96007587
|
|
One electron energy -797.27192764
|
|
Two electron energy 306.49210522
|
|
Virial ratio 1.99896767
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.09350495
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.23765030
|
|
|
|
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 Triplet|DMZ|1.1 Triplet> 0.000000016246 au = 0.000000041289 Debye
|
|
!MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.093504911274 au = 0.237650212397 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.093504945381 au = -0.237650299082 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59523 4 1 s -0.57662 6 1 s 0.81547
|
|
2.1 2.00000 -15.59519 4 1 s 0.81571 6 1 s 0.57679
|
|
3.1 2.00000 -11.31058 1 1 s -0.57777 3 1 s 0.81706
|
|
4.1 2.00000 -11.31056 1 1 s 0.81704 3 1 s 0.57775
|
|
5.1 2.00000 -1.36498 1 2 s 0.47014 3 2 s 0.33244 4 2 s 0.54684 6 2 s 0.38668
|
|
6.1 2.00000 -1.21704 1 2 s 0.26892 3 2 s -0.38031 4 2 s -0.44922 6 2 s 0.63530
|
|
7.1 2.00000 -0.92923 1 2 s -0.38806 1 1 pz -0.29260 3 2 s 0.54880 4 1 pz 0.41208
|
|
6 2 s 0.27273 9 1 s 0.30098
|
|
8.1 2.00000 -0.75309 1 1 pz 0.25177 1 1 py 0.43608 3 1 pz -0.35606 7 1 s -0.55064
|
|
7 3 s 0.26932 9 1 s -0.38936
|
|
9.1 2.00000 -0.60809 1 1 pz 0.29680 1 1 py 0.28365 3 1 pz 0.55728 4 1 py -0.35731
|
|
6 1 pz 0.28941 7 1 s -0.38716 9 1 s 0.54753 9 3 s -0.33728
|
|
10.1 2.00000 -0.58353 1 2 s 0.35590 3 2 s 0.25166 4 2 s -0.50168 4 1 py 0.41958
|
|
6 2 s -0.35474 6 1 pz 0.34259 7 1 s 0.33691
|
|
11.1 2.00000 -0.44829 1 1 pz 0.37120 4 1 pz -0.50459 6 1 pz -0.64113 9 1 s 0.26004
|
|
1.2 1.90930 -0.58249 1 1 px 0.44574 3 1 px 0.31519 4 1 px 0.47446 6 1 px 0.33549
|
|
2.2 1.56263 -0.38467 1 1 px 0.31543 3 1 px -0.44608 4 1 px -0.38554 6 1 px 0.54523
|
|
3.2 0.43218 0.04735 1 1 px -0.48120 3 1 px 0.68051 4 1 px -0.32126 6 1 px 0.45433
|
|
4.2 0.08241 0.33491 1 1 px -0.73394 3 1 px -0.51898 4 1 px 0.77374 6 1 px 0.54711
|
|
5.2 0.00455 0.57064 1 1 px -0.75301 3 1 px -0.53246 4 1 px -0.58703 4 3 px 0.72247
|
|
6 1 px -0.41509 6 3 px 0.51086
|
|
6.2 0.00706 0.80829 4 1 px 0.71438 4 3 px -0.53260 6 1 px -1.01028 6 3 px 0.75322
|
|
1.3 2.00000 -15.59523 4 1 s 0.99874
|
|
2.3 2.00000 -11.31058 1 1 s 1.00070
|
|
3.3 2.00000 -1.21704 1 2 s 0.46578 3 1 py -0.25809 4 2 s 0.77808
|
|
4.3 2.00000 -0.92923 1 2 s -0.67213 3 1 py -0.30147 4 2 s 0.33403 6 1 py 0.39006
|
|
7 1 s 0.36863
|
|
5.3 2.00000 -0.74616 1 1 py 0.29267 1 1 pz -0.50691 3 1 py -0.41389 4 1 py 0.29349
|
|
4 1 pz 0.50834 6 1 py -0.41506
|
|
6.3 2.00000 -0.60809 1 1 py 0.62434 1 1 pz 0.28365 4 1 pz -0.35731 6 1 py -0.29408
|
|
7 1 s 0.67058 7 3 s -0.41308
|
|
7.3 2.00000 -0.44829 3 1 py -0.31308 4 2 s -0.27219 4 1 py 0.77266 6 1 py 0.26202
|
|
7 1 s -0.31848
|
|
1.4 1.56263 -0.38467 1 1 px 0.54634 4 1 px 0.66777
|
|
2.4 0.43218 0.04735 1 1 px 0.83346 4 1 px -0.55644
|
|
3.4 0.00706 0.80829 4 1 px 1.23734 4 3 px -0.92250 4 4 px -0.25636
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
220000 200 0.94006911
|
|
202000 200 -0.13189055
|
|
220000 020 -0.13189055
|
|
2aa000 bb0 0.08654534
|
|
2bb000 aa0 0.08654534
|
|
2ba000 ba0 -0.07672616
|
|
2ab000 ab0 -0.07672616
|
|
b20b00 aa0 0.06122026
|
|
a20a00 bb0 0.06122026
|
|
baab00 200 -0.06122026
|
|
abba00 200 -0.06122026
|
|
|
|
Energy: -278.87679756
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
220000 aa0 0.64977899 0.64056716
|
|
2aa000 200 -0.64977896 0.64056720
|
|
a20a00 200 -0.19666885 0.00000001
|
|
a2a000 ba0 -0.00000000 -0.16702006
|
|
2a0a00 ab0 -0.00000000 -0.14712940
|
|
2b0a00 aa0 0.05946583 0.11717494
|
|
a2b000 aa0 0.05142515 0.11410943
|
|
aa2000 200 0.05142515 -0.11397447
|
|
202000 aa0 -0.11382110 -0.04659066
|
|
2aa000 020 0.11382110 -0.04659067
|
|
20aa00 200 0.05946582 -0.11303047
|
|
b2a000 aa0 0.00000000 0.09558013
|
|
baab00 aa0 -0.07636383 0.00000000
|
|
2a0b00 aa0 0.00000000 0.07386657
|
|
abba00 aa0 -0.06416371 -0.05978550
|
|
aaaa00 bb0 -0.06416370 0.02790157
|
|
a20a00 020 0.06249560 0.00170177
|
|
a02a00 200 0.06249560 -0.03358571
|
|
2a0a00 ba0 -0.05946583 -0.04391211
|
|
22aa00 000 -0.05946583 0.04805658
|
|
220000 a0a -0.05520859 -0.03120387
|
|
2a000a 200 0.05520858 -0.03120387
|
|
a2a000 ab0 -0.05142515 -0.04266951
|
|
aa0000 220 -0.05142515 0.04280447
|
|
022000 aa0 -0.03659443 -0.05037269
|
|
0aa000 220 0.03659443 -0.05037269
|
|
|
|
Energy: -278.71432313 -278.67209586
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a0000 2a0 0.64056720
|
|
22a000 a00 0.64056717
|
|
aba000 2a0 -0.16702005
|
|
2aba00 a00 -0.14712940
|
|
2aaa00 b00 0.11717494
|
|
aaa000 2b0 0.11410943
|
|
a20000 a20 -0.11397447
|
|
220a00 0a0 -0.11303048
|
|
baa000 2a0 0.09558013
|
|
2aab00 a00 0.07386657
|
|
0a2000 2a0 -0.05037269
|
|
02a000 a20 -0.05037269
|
|
|
|
Energy: -278.67209586
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 48.91 10.99 37.78 0.01
|
|
REAL TIME * 57.44 SEC
|
|
DISK USED * 7.44 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: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.06 sec, npass= 1 Memory used: 7.34 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.87679756
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 68067612
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 74117525
|
|
Total number of uncontracted configurations: 8759895338
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.72D-02 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79950605
|
|
Zeroth-order valence energy: -22.43213879
|
|
Zeroth-order total energy: -146.12391829
|
|
First-order energy: -132.75287928
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07745924 -0.02323777 -278.90003534 -0.02323777 -0.89147757 0.77D-01 0.15D+00 178.26
|
|
2 1 1 1.23301894 -0.96156041 -279.83835797 -0.93832263 0.00244972 0.15D-03 0.39D-03 344.50
|
|
3 1 1 1.23234487 -0.96301578 -279.83981335 -0.00145538 -0.00132406 0.12D-04 0.26D-05 512.19
|
|
4 1 1 1.23246103 -0.96308754 -279.83988511 -0.00007176 0.00006583 0.11D-06 0.33D-06 671.76
|
|
5 1 1 1.23247041 -0.96309154 -279.83988910 -0.00000399 -0.00003109 0.15D-07 0.40D-08 825.63
|
|
6 1 1 1.23247302 -0.96309237 -279.83988993 -0.00000083 0.00000188 0.23D-09 0.54D-09 989.19
|
|
7 1 1 1.23247356 -0.96309253 -279.83989009 -0.00000016 -0.00000099 0.30D-10 0.11D-10 1155.90
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23247356 -0.89335046 -279.77014802
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00786958 0.00344107
|
|
Space S -0.20736160 0.07591431
|
|
Space P -0.67811927 0.15311818
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.5%
|
|
S 10.2% 6.1%
|
|
P 0.0% 67.7% 0.1%
|
|
|
|
Initialization: 2.1%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1155.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00344107 gnorms= 0.07591431 gnormp= 0.15311818 gnorm= 1.23247356
|
|
ecorri= -0.00786958 ecorrs= -0.20736160 ecorrp= -0.67811927 ecorr= -0.96309253
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9400691
|
|
22222222//00022222\\0 0.1499010
|
|
222222222000022222020 -0.1318907
|
|
222222220200022222200 -0.1318902
|
|
2222222/20/0022222\\0 0.1060367
|
|
2222222/\/\0022222200 0.1054072
|
|
22222222/\00022222/\0 -0.0669069
|
|
|
|
|
|
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 0.00344107 -0.00786959 0.94612469
|
|
Singles 0.07591431 -0.20736161 -0.44709982
|
|
Pairs 0.15311818 -0.67811932 -1.46211740
|
|
Total 1.23247356 -0.89335052 -0.96309253
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87679756
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.09178474
|
|
One electron energy -797.07158966
|
|
Two electron energy 305.12397301
|
|
Virial quotient -1.00268050
|
|
Correlation energy -0.96309253
|
|
!RSPT2 STATE 1.1 Energy -279.839890091670
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000064
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000162
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.671467510633
|
|
|
|
Correlation energy -0.97940980
|
|
!RSPT3 STATE 1.1 Energy -279.856207364826
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 8580.42 8531.51 10.99 37.78 0.01
|
|
REAL TIME * 8620.04 SEC
|
|
DISK USED * 7.44 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 724 conf 1692 CSFs
|
|
N elec internal: 254352 conf 1737450 CSFs
|
|
N-1 el internal: 194082 conf 2224914 CSFs
|
|
N-2 el internal: 67434 conf 1221294 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.71432313
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2224914
|
|
|
|
Number of internal configurations: 809484
|
|
Number of singly external configurations: 126493686
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 132895491
|
|
Total number of uncontracted configurations:16846625646
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D-02 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79950605
|
|
Zeroth-order valence energy: -21.77098751
|
|
Zeroth-order total energy: -145.46276700
|
|
First-order energy: -133.25155612
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 26.95 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.07709444 -0.02312833 -278.73745146 -0.02312833 -0.88606351 0.77D-01 0.16D+00 331.47
|
|
2 1 1 1.23618287 -0.95652561 -279.67084874 -0.93339728 0.00231933 0.18D-03 0.43D-03 535.07
|
|
3 1 1 1.23542940 -0.95803213 -279.67235526 -0.00150652 -0.00137717 0.15D-04 0.34D-05 738.62
|
|
4 1 1 1.23556681 -0.95811604 -279.67243917 -0.00008391 0.00007403 0.16D-06 0.49D-06 941.22
|
|
5 1 1 1.23557275 -0.95811937 -279.67244249 -0.00000333 -0.00003654 0.28D-07 0.65D-08 1143.42
|
|
6 1 1 1.23557598 -0.95812041 -279.67244354 -0.00000104 0.00000236 0.44D-09 0.13D-08 1345.48
|
|
7 1 1 1.23557650 -0.95812057 -279.67244369 -0.00000016 -0.00000134 0.95D-10 0.25D-10 1548.14
|
|
8 1 1 1.23557663 -0.95812061 -279.67244373 -0.00000004 0.00000009 0.22D-11 0.56D-11 1750.23
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.23557663 -0.88744762 -279.60177074
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00729628 0.00332917
|
|
Space S -0.19544467 0.07555179
|
|
Space P -0.68470667 0.15669567
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 16.3%
|
|
S 12.1% 13.8%
|
|
P 0.0% 54.4% 0.1%
|
|
|
|
Initialization: 1.7%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 1750.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00332917 gnorms= 0.07555179 gnormp= 0.15669567 gnorm= 1.23557663
|
|
ecorri= -0.00729628 ecorrs= -0.19544467 ecorrp= -0.68470667 ecorr= -0.95812061
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//00022222200 -0.6497824
|
|
222222222000022222//0 0.6497756
|
|
2222222/20/0022222200 -0.1966688
|
|
22222222//00022222020 0.1138214
|
|
222222220200022222//0 -0.1138207
|
|
2222222/\/\0022222//0 0.1048788
|
|
2222222////0022222\\0 -0.0828352
|
|
22222222/0/0022222\/0 -0.0728296
|
|
22222222/\00022222//0 -0.0680673
|
|
2222222/02/0022222200 0.0624959
|
|
2222222/20/0022222020 0.0624957
|
|
222222220//0022222200 0.0594668
|
|
222222222//0022222000 -0.0594664
|
|
2222222/2/00022222/\0 -0.0593803
|
|
22222222//00022222/\0 -0.0555771
|
|
22222222/000/22222200 0.0552088
|
|
222222222000022222/0/ -0.0552082
|
|
2222222//200022222200 0.0514259
|
|
2222222//000022222220 -0.0514254
|
|
|
|
|
|
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 0.00332917 -0.00729628 0.94236586
|
|
Singles 0.07555179 -0.19544465 -0.42201828
|
|
Pairs 0.15669567 -0.68470660 -1.47846819
|
|
Total 1.23557663 -0.88744753 -0.95812061
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.71432313
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.58207365
|
|
One electron energy -796.90158020
|
|
Two electron energy 305.12140992
|
|
Virial quotient -1.00032323
|
|
Correlation energy -0.95812061
|
|
!RSPT2 STATE 1.1 Energy -279.672443732005
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000759
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00001930
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.497414649842
|
|
|
|
Correlation energy -0.96756957
|
|
!RSPT3 STATE 1.1 Energy -279.681892698249
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 21373.69 12793.26 8531.51 10.99 37.78 0.01
|
|
REAL TIME * 21468.38 SEC
|
|
DISK USED * 7.46 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: 1 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 724 conf 1692 CSFs
|
|
N elec internal: 254352 conf 1737450 CSFs
|
|
N-1 el internal: 194082 conf 2224914 CSFs
|
|
N-2 el internal: 67434 conf 1221294 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -278.67209586
|
|
1 -278.71432313
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2224914
|
|
|
|
Number of internal configurations: 809484
|
|
Number of singly external configurations: 126493686
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 132895491
|
|
Total number of uncontracted configurations:16846625646
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79950605
|
|
Zeroth-order valence energy: -21.81278049
|
|
Zeroth-order total energy: -145.50455998
|
|
First-order energy: -133.16753589
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 24.87 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.08645489 -0.02593647 -278.69803233 -0.02593647 -0.90078954 0.86D-01 0.16D+00 659.17
|
|
2 1 2 1.24630153 -0.97494377 -279.64703964 -0.94900731 0.00228729 0.18D-03 0.44D-03 863.91
|
|
3 1 2 1.24578578 -0.97655416 -279.64865002 -0.00161039 -0.00141062 0.15D-04 0.34D-05 1067.33
|
|
4 1 2 1.24592117 -0.97663816 -279.64873403 -0.00008400 0.00007434 0.16D-06 0.51D-06 1270.35
|
|
5 1 2 1.24592848 -0.97664194 -279.64873780 -0.00000378 -0.00003716 0.29D-07 0.69D-08 1472.98
|
|
6 1 2 1.24593176 -0.97664300 -279.64873886 -0.00000106 0.00000239 0.49D-09 0.14D-08 1675.08
|
|
7 1 2 1.24593235 -0.97664318 -279.64873904 -0.00000018 -0.00000137 0.11D-09 0.31D-10 1877.27
|
|
8 1 2 1.24593248 -0.97664322 -279.64873908 -0.00000004 0.00000009 0.29D-11 0.65D-11 2078.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.24593248 -0.90286347 -279.57495933
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00761093 0.00359381
|
|
Space S -0.20897058 0.08494708
|
|
Space P -0.68628196 0.15739160
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 29.6%
|
|
S 10.2% 11.7%
|
|
P 0.0% 45.8% 0.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 2078.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00359381 gnorms= 0.08494708 gnormp= 0.15739160 gnorm= 1.24593248
|
|
ecorri= -0.00761093 ecorrs= -0.20897058 ecorrp= -0.68628196 ecorr= -0.97664322
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//00022222200 0.6405673
|
|
222222222000022222//0 0.6405672
|
|
2222222/2/00022222\/0 -0.2219760
|
|
22222222/0/0022222/\0 -0.1698912
|
|
2222222//200022222200 -0.1139750
|
|
22222222/0/0022222\/0 -0.1138453
|
|
222222220//0022222200 -0.1130306
|
|
2222222/\/\0022222//0 0.0702860
|
|
22222220//00022222220 -0.0503725
|
|
222222202200022222//0 -0.0503719
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00359381 -0.00761093 0.96017738
|
|
Singles 0.08494708 -0.20897057 -0.45209426
|
|
Pairs 0.15739160 -0.68628189 -1.48472634
|
|
Total 1.24593248 -0.90286339 -0.97664322
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.67209586
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.53322993
|
|
One electron energy -796.77854951
|
|
Two electron energy 305.02208387
|
|
Virial quotient -1.00041322
|
|
Correlation energy -0.97664322
|
|
!RSPT2 STATE 2.1 Energy -279.648739079804
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.07153611
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.18181474
|
|
|
|
!RSPT expec <2.1|H|2.1> -279.458061580192
|
|
|
|
Correlation energy -0.97926020
|
|
!RSPT3 STATE 2.1 Energy -279.651356067433
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 34538.53 13164.84 12793.26 8531.51 10.99 37.78 0.01
|
|
REAL TIME * 34686.45 SEC
|
|
DISK USED * 7.48 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 746 conf 1710 CSFs
|
|
N elec internal: 247512 conf 1714410 CSFs
|
|
N-1 el internal: 189414 conf 2176650 CSFs
|
|
N-2 el internal: 69186 conf 1229874 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.67209586
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2176650
|
|
|
|
Number of internal configurations: 798480
|
|
Number of singly external configurations: 123887772
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 130278573
|
|
Total number of uncontracted configurations:16963203246
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79950605
|
|
Zeroth-order valence energy: -21.81278039
|
|
Zeroth-order total energy: -145.50455988
|
|
First-order energy: -133.16753598
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.20 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5825914 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 1.08645464 -0.02593639 -278.69803225 -0.02593639 -0.90078903 0.86D-01 0.16D+00 329.31
|
|
2 1 1 1.24630057 -0.97494259 -279.64703845 -0.94900620 0.00228737 0.18D-03 0.44D-03 528.68
|
|
3 1 1 1.24578561 -0.97655400 -279.64864986 -0.00161141 -0.00141073 0.15D-04 0.34D-05 727.11
|
|
4 1 1 1.24592101 -0.97663800 -279.64873387 -0.00008400 0.00007433 0.16D-06 0.51D-06 924.68
|
|
5 1 1 1.24592832 -0.97664178 -279.64873764 -0.00000378 -0.00003716 0.29D-07 0.69D-08 1122.54
|
|
6 1 1 1.24593160 -0.97664284 -279.64873870 -0.00000106 0.00000239 0.49D-09 0.14D-08 1319.19
|
|
7 1 1 1.24593219 -0.97664302 -279.64873888 -0.00000018 -0.00000137 0.11D-09 0.31D-10 1515.73
|
|
8 1 1 1.24593232 -0.97664306 -279.64873892 -0.00000004 0.00000009 0.29D-11 0.65D-11 1712.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.24593232 -0.90286336 -279.57495922
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00761163 0.00359463
|
|
Space S -0.20897039 0.08494665
|
|
Space P -0.68628134 0.15739104
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 16.7%
|
|
S 12.2% 13.8%
|
|
P 0.0% 54.0% 0.1%
|
|
|
|
Initialization: 1.7%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 1712.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00359463 gnorms= 0.08494665 gnormp= 0.15739104 gnorm= 1.24593232
|
|
ecorri= -0.00761163 ecorrs= -0.20897039 ecorrp= -0.68628134 ecorr= -0.97664306
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/00022222/00 0.6405674
|
|
22222222/0000222222/0 0.6405670
|
|
2222222/\/000222222/0 -0.1856865
|
|
22222222//\0022222/00 0.1383041
|
|
22222222///0022222\00 0.1353019
|
|
2222222///000222222\0 0.1317621
|
|
2222222/2000022222/20 -0.1139745
|
|
2222222220/00222220/0 -0.1130303
|
|
22222222/\/0022222/00 -0.0729855
|
|
2222222//0/0022222\20 0.0545164
|
|
2222222/2//00222220\0 0.0532992
|
|
22222220/2000222222/0 -0.0503727
|
|
222222202/00022222/20 -0.0503727
|
|
|
|
|
|
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 0.00359463 -0.00761163 0.96017570
|
|
Singles 0.08494665 -0.20897037 -0.45209382
|
|
Pairs 0.15739104 -0.68628128 -1.48472495
|
|
Total 1.24593232 -0.90286328 -0.97664306
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.67209586
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.53322013
|
|
One electron energy -796.77852822
|
|
Two electron energy 305.02206275
|
|
Virial quotient -1.00041326
|
|
Correlation energy -0.97664306
|
|
!RSPT2 STATE 1.3 Energy -279.648738920555
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.07157014
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.18190123
|
|
|
|
!RSPT expec <1.3|H|1.3> -279.458063496394
|
|
|
|
Correlation energy -0.97926246
|
|
!RSPT3 STATE 1.3 Energy -279.651358327901
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 47051.34 12512.81 13164.84 12793.26 8531.51 10.99 37.78 0.01
|
|
REAL TIME * 47251.27 SEC
|
|
DISK USED * 7.48 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: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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 -278.87679756
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 68067612
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 74117525
|
|
Total number of uncontracted configurations: 8759895338
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.72D-02 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79950605
|
|
Zeroth-order valence energy: -15.04725712
|
|
Zeroth-order total energy: -138.73903661
|
|
First-order energy: -140.13776095
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07378826 -0.02213648 -278.89893404 -0.02213648 -0.88657652 0.74D-01 0.15D+00 169.32
|
|
2 1 1 1.22868377 -0.95535740 -279.83215497 -0.93322093 0.00241315 0.14D-03 0.37D-03 310.26
|
|
3 1 1 1.22799531 -0.95675249 -279.83355006 -0.00139509 -0.00127588 0.11D-04 0.25D-05 450.95
|
|
4 1 1 1.22810896 -0.95682136 -279.83361892 -0.00006887 0.00006335 0.96D-07 0.29D-06 591.20
|
|
5 1 1 1.22811642 -0.95682467 -279.83362224 -0.00000331 -0.00002916 0.13D-07 0.35D-08 730.99
|
|
6 1 1 1.22811891 -0.95682546 -279.83362303 -0.00000079 0.00000176 0.19D-09 0.44D-09 871.02
|
|
7 1 1 1.22811934 -0.95682559 -279.83362315 -0.00000013 -0.00000090 0.23D-10 0.88D-11 1010.78
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22811934 -0.88838979 -279.76518735
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00770060 0.00326066
|
|
Space S -0.20349827 0.07231173
|
|
Space P -0.67719092 0.15254695
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.0%
|
|
S 11.5% 6.8%
|
|
P 0.0% 64.4% 0.1%
|
|
|
|
Initialization: 1.8%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 1010.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00326066 gnorms= 0.07231173 gnormp= 0.15254695 gnorm= 1.22811934
|
|
ecorri= -0.00770060 ecorrs= -0.20349827 ecorrp= -0.67719092 ecorr= -0.95682559
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9400691
|
|
22222222//00022222\\0 0.1499010
|
|
222222222000022222020 -0.1318907
|
|
222222220200022222200 -0.1318902
|
|
2222222/20/0022222\\0 0.1060367
|
|
2222222/\/\0022222200 0.1054072
|
|
22222222/\00022222/\0 -0.0669069
|
|
|
|
|
|
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 0.00326066 -0.00770060 0.94023803
|
|
Singles 0.07231173 -0.20349828 -0.43834893
|
|
Pairs 0.15254695 -0.67719096 -1.45871469
|
|
Total 1.22811934 -0.88838984 -0.95682559
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87679756
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.09018991
|
|
One electron energy -797.08067615
|
|
Two electron energy 305.13932644
|
|
Virial quotient -1.00266377
|
|
Correlation energy -0.95682559
|
|
!RSPT2 STATE 1.1 Energy -279.833623153698
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000064
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000164
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.674416911250
|
|
|
|
Correlation energy -0.97957184
|
|
!RSPT3 STATE 1.1 Energy -279.856369407712
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 55372.39 8321.05 12512.81 13164.84 12793.26 8531.51 10.99 37.78 0.01
|
|
REAL TIME * 55601.80 SEC
|
|
DISK USED * 7.48 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 724 conf 1692 CSFs
|
|
N elec internal: 254352 conf 1737450 CSFs
|
|
N-1 el internal: 194082 conf 2224914 CSFs
|
|
N-2 el internal: 67434 conf 1221294 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.71432313
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2224914
|
|
|
|
Number of internal configurations: 809484
|
|
Number of singly external configurations: 126493686
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 132895491
|
|
Total number of uncontracted configurations:16846625646
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D-02 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79950605
|
|
Zeroth-order valence energy: -14.71585197
|
|
Zeroth-order total energy: -138.40763146
|
|
First-order energy: -140.30669167
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.91 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.06712019 -0.02013606 -278.73445918 -0.02013606 -0.87201266 0.67D-01 0.16D+00 330.49
|
|
2 1 1 1.22367477 -0.93882173 -279.65314486 -0.91868568 0.00221585 0.15D-03 0.37D-03 534.40
|
|
3 1 1 1.22291131 -0.94015977 -279.65448290 -0.00133804 -0.00123483 0.11D-04 0.27D-05 737.30
|
|
4 1 1 1.22303518 -0.94023230 -279.65455543 -0.00007253 0.00006411 0.11D-06 0.33D-06 940.57
|
|
5 1 1 1.22303735 -0.94023408 -279.65455721 -0.00000178 -0.00002984 0.15D-07 0.38D-08 1143.62
|
|
6 1 1 1.22304004 -0.94023494 -279.65455806 -0.00000085 0.00000183 0.20D-09 0.57D-09 1345.37
|
|
7 1 1 1.22304029 -0.94023501 -279.65455814 -0.00000007 -0.00000096 0.33D-10 0.92D-11 1547.10
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22304029 -0.87332292 -279.58764605
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00689676 0.00291681
|
|
Space S -0.18549627 0.06574751
|
|
Space P -0.68092989 0.15437597
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 18.5%
|
|
S 11.8% 13.4%
|
|
P 0.0% 52.8% 0.1%
|
|
|
|
Initialization: 1.9%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 1547.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00291681 gnorms= 0.06574751 gnormp= 0.15437597 gnorm= 1.22304029
|
|
ecorri= -0.00689676 ecorrs= -0.18549627 ecorrp= -0.68092989 ecorr= -0.94023501
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//00022222200 -0.6497824
|
|
222222222000022222//0 0.6497756
|
|
2222222/20/0022222200 -0.1966688
|
|
22222222//00022222020 0.1138214
|
|
222222220200022222//0 -0.1138207
|
|
2222222/\/\0022222//0 0.1048788
|
|
2222222////0022222\\0 -0.0828352
|
|
22222222/0/0022222\/0 -0.0728296
|
|
22222222/\00022222//0 -0.0680673
|
|
2222222/02/0022222200 0.0624959
|
|
2222222/20/0022222020 0.0624957
|
|
222222220//0022222200 0.0594668
|
|
222222222//0022222000 -0.0594664
|
|
2222222/2/00022222/\0 -0.0593803
|
|
22222222//00022222/\0 -0.0555771
|
|
22222222/000/22222200 0.0552088
|
|
222222222000022222/0/ -0.0552082
|
|
2222222//200022222200 0.0514259
|
|
2222222//000022222220 -0.0514254
|
|
|
|
|
|
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 0.00291681 -0.00689676 0.92538473
|
|
Singles 0.06574751 -0.18549629 -0.39941720
|
|
Pairs 0.15437597 -0.68092993 -1.46620254
|
|
Total 1.22304029 -0.87332298 -0.94023501
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.71432313
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.57717139
|
|
One electron energy -796.92583123
|
|
Two electron energy 305.16354654
|
|
Virial quotient -1.00027680
|
|
Correlation energy -0.94023501
|
|
!RSPT2 STATE 1.1 Energy -279.654558135884
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000720
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00001831
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.504049920287
|
|
|
|
Correlation energy -0.96586779
|
|
!RSPT3 STATE 1.1 Energy -279.680190916978
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 68001.73 12629.34 8321.05 12512.81 13164.84 12793.26 8531.51 10.99 37.78 0.01
|
|
REAL TIME * 68280.20 SEC
|
|
DISK USED * 7.48 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: 1 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 724 conf 1692 CSFs
|
|
N elec internal: 254352 conf 1737450 CSFs
|
|
N-1 el internal: 194082 conf 2224914 CSFs
|
|
N-2 el internal: 67434 conf 1221294 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -278.67209586
|
|
1 -278.71432313
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2224914
|
|
|
|
Number of internal configurations: 809484
|
|
Number of singly external configurations: 126493686
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 132895491
|
|
Total number of uncontracted configurations:16846625646
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79950605
|
|
Zeroth-order valence energy: -14.76654653
|
|
Zeroth-order total energy: -138.45832602
|
|
First-order energy: -140.21376984
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.67 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.07324590 -0.02197377 -278.69406963 -0.02197377 -0.88422181 0.73D-01 0.16D+00 658.89
|
|
2 1 2 1.23026852 -0.95361857 -279.62571444 -0.93164480 0.00218797 0.15D-03 0.37D-03 862.72
|
|
3 1 2 1.22972947 -0.95504614 -279.62714200 -0.00142757 -0.00125854 0.11D-04 0.27D-05 1066.28
|
|
4 1 2 1.22985154 -0.95511862 -279.62721448 -0.00007248 0.00006430 0.11D-06 0.33D-06 1269.45
|
|
5 1 2 1.22985472 -0.95512073 -279.62721659 -0.00000211 -0.00003028 0.16D-07 0.39D-08 1471.94
|
|
6 1 2 1.22985744 -0.95512159 -279.62721745 -0.00000086 0.00000185 0.22D-09 0.60D-09 1673.26
|
|
7 1 2 1.22985773 -0.95512168 -279.62721754 -0.00000009 -0.00000098 0.35D-10 0.10D-10 1875.25
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22985773 -0.88616436 -279.55826022
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00714793 0.00307818
|
|
Space S -0.19674343 0.07189985
|
|
Space P -0.68227300 0.15487970
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 32.8%
|
|
S 9.7% 11.1%
|
|
P 0.0% 43.5% 0.1%
|
|
|
|
Initialization: 1.5%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1875.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00307818 gnorms= 0.07189985 gnormp= 0.15487970 gnorm= 1.22985773
|
|
ecorri= -0.00714793 ecorrs= -0.19674343 ecorrp= -0.68227300 ecorr= -0.95512168
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//00022222200 0.6405673
|
|
222222222000022222//0 0.6405672
|
|
2222222/2/00022222\/0 -0.2219760
|
|
22222222/0/0022222/\0 -0.1698912
|
|
2222222//200022222200 -0.1139750
|
|
22222222/0/0022222\/0 -0.1138453
|
|
222222220//0022222200 -0.1130306
|
|
2222222/\/\0022222//0 0.0702860
|
|
22222220//00022222220 -0.0503725
|
|
222222202200022222//0 -0.0503719
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00307818 -0.00714793 0.93971344
|
|
Singles 0.07189985 -0.19674345 -0.42410625
|
|
Pairs 0.15487970 -0.68227304 -1.47072886
|
|
Total 1.22985773 -0.88616442 -0.95512168
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.67209586
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.53239944
|
|
One electron energy -796.81457439
|
|
Two electron energy 305.07963030
|
|
Virial quotient -1.00033920
|
|
Correlation energy -0.95512168
|
|
!RSPT2 STATE 2.1 Energy -279.627217539351
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.07720228
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.19621577
|
|
|
|
!RSPT expec <2.1|H|2.1> -279.466984060439
|
|
|
|
Correlation energy -0.97759950
|
|
!RSPT3 STATE 2.1 Energy -279.649695366673
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 80908.80 12907.07 12629.34 8321.05 12512.81 13164.84 12793.26 8531.51 10.99 37.78 0.01
|
|
REAL TIME * 81239.12 SEC
|
|
DISK USED * 7.48 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 746 conf 1710 CSFs
|
|
N elec internal: 247512 conf 1714410 CSFs
|
|
N-1 el internal: 189414 conf 2176650 CSFs
|
|
N-2 el internal: 69186 conf 1229874 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.67209586
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2176650
|
|
|
|
Number of internal configurations: 798480
|
|
Number of singly external configurations: 123887772
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 130278573
|
|
Total number of uncontracted configurations:16963203246
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79950605
|
|
Zeroth-order valence energy: -14.76654648
|
|
Zeroth-order total energy: -138.45832597
|
|
First-order energy: -140.21376989
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.38 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5825914 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 1.07324574 -0.02197372 -278.69406959 -0.02197372 -0.88422134 0.73D-01 0.16D+00 327.83
|
|
2 1 1 1.23026804 -0.95361767 -279.62571353 -0.93164395 0.00218802 0.15D-03 0.37D-03 526.72
|
|
3 1 1 1.22972954 -0.95504604 -279.62714191 -0.00142837 -0.00125861 0.11D-04 0.27D-05 724.64
|
|
4 1 1 1.22985162 -0.95511853 -279.62721439 -0.00007248 0.00006430 0.11D-06 0.33D-06 921.57
|
|
5 1 1 1.22985479 -0.95512063 -279.62721650 -0.00000211 -0.00003028 0.16D-07 0.39D-08 1118.17
|
|
6 1 1 1.22985751 -0.95512149 -279.62721736 -0.00000086 0.00000185 0.22D-09 0.60D-09 1314.31
|
|
7 1 1 1.22985781 -0.95512158 -279.62721745 -0.00000009 -0.00000098 0.35D-10 0.10D-10 1510.83
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22985781 -0.88616424 -279.55826010
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00714851 0.00307878
|
|
Space S -0.19674322 0.07189977
|
|
Space P -0.68227251 0.15487926
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 18.8%
|
|
S 12.0% 13.4%
|
|
P 0.0% 52.3% 0.1%
|
|
|
|
Initialization: 1.9%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 1510.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00307878 gnorms= 0.07189977 gnormp= 0.15487926 gnorm= 1.22985781
|
|
ecorri= -0.00714851 ecorrs= -0.19674322 ecorrp= -0.68227251 ecorr= -0.95512158
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/00022222/00 0.6405674
|
|
22222222/0000222222/0 0.6405670
|
|
2222222/\/000222222/0 -0.1856865
|
|
22222222//\0022222/00 0.1383041
|
|
22222222///0022222\00 0.1353019
|
|
2222222///000222222\0 0.1317621
|
|
2222222/2000022222/20 -0.1139745
|
|
2222222220/00222220/0 -0.1130303
|
|
22222222/\/0022222/00 -0.0729855
|
|
2222222//0/0022222\20 0.0545164
|
|
2222222/2//00222220\0 0.0532992
|
|
22222220/2000222222/0 -0.0503727
|
|
222222202/00022222/20 -0.0503727
|
|
|
|
|
|
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 0.00307878 -0.00714851 0.93971210
|
|
Singles 0.07189977 -0.19674324 -0.42410582
|
|
Pairs 0.15487926 -0.68227255 -1.47072786
|
|
Total 1.22985781 -0.88616430 -0.95512158
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.67209586
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.53239137
|
|
One electron energy -796.81455489
|
|
Two electron energy 305.07961089
|
|
Virial quotient -1.00033923
|
|
Correlation energy -0.95512158
|
|
!RSPT2 STATE 1.3 Energy -279.627217445606
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.07717959
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.19615809
|
|
|
|
!RSPT expec <1.3|H|1.3> -279.466985063427
|
|
|
|
Correlation energy -0.97760080
|
|
!RSPT3 STATE 1.3 Energy -279.649696659432
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
|
|
CPU TIMES * 93307.44 12398.64 12907.07 12629.34 8321.05 12512.81 13164.84 12793.26 8531.51 10.99 37.78
|
|
REAL TIME * 93685.97 SEC
|
|
DISK USED * 7.48 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -279.649696659432
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
|
|
-279.64969666 -279.64969537 -279.68019092 -279.85636941 -279.65135833 -279.65135607 -279.68189270 -279.85620736
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|