1302 lines
55 KiB
Plaintext
1302 lines
55 KiB
Plaintext
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Working directory : /state/partition3/1196451/molpro.J7fvBbgCoW/
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Global scratch directory : /state/partition3/1196451/molpro.J7fvBbgCoW/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition3/1196451/molpro.J7fvBbgCoW/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,pyridine, CASPT3(8,7)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation
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memory,2000,m
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file,2,pyrid_sa2cas7_avtz_3b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.66451139
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C 0.00000000 2.25494985 -1.32069889
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C 0.00000000 -2.25494985 -1.32069889
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C 0.00000000 2.15398594 1.30669632
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C 0.00000000 -2.15398594 1.30669632
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N 0.00000000 0.00000000 2.62778932
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H 0.00000000 0.00000000 -4.70641516
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H 0.00000000 4.05768507 -2.27625442
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H 0.00000000 -4.05768507 -2.27625442
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H 0.00000000 3.88059079 2.40341581
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H 0.00000000 -3.88059079 2.40341581}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,10,0,7,0
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wf,42,1,0
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wf,42,2,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridine, CASPT3(8,7)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation
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64 bit serial version DATE: 25-Jan-22 TIME: 22:08:03
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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 pyrid_sa2cas7_avtz_3b1.wfu assigned. Implementation=df Size= 20.59 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) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.93616035 0.26966068
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.86903606
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_HOMO = 1.40000000
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_EHOMO = -0.34532764
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_LUMO = 3.20000000
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_ELUMO = 0.11721144
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_ENERGY(1:2) = -246.84882885 -246.67801491
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 206.52197735
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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 = 28-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 14:26:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 6.83380499 6.83380499
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -2.21266632 -2.21266632
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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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 20.59 500 610 700 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 * 0.12 0.00
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REAL TIME * 0.18 SEC
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DISK USED * 32.08 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -2.664511390
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2 C 6.00 0.000000000 2.254949850 -1.320698890
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3 C 6.00 0.000000000 -2.254949850 -1.320698890
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4 C 6.00 0.000000000 2.153985940 1.306696320
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5 C 6.00 0.000000000 -2.153985940 1.306696320
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6 N 7.00 0.000000000 0.000000000 2.627789320
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7 H 1.00 0.000000000 0.000000000 -4.706415160
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8 H 1.00 0.000000000 4.057685070 -2.276254420
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9 H 1.00 0.000000000 -4.057685070 -2.276254420
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10 H 1.00 0.000000000 3.880590790 2.403415810
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11 H 1.00 0.000000000 -3.880590790 2.403415810
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Bond lengths in Bohr (Angstrom)
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1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563
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( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378)
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3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306
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( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422)
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5-11 2.045472549
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( 1.082417458)
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Bond angles
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1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159
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2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829
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3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024
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4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 537
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NUMBER OF SYMMETRY AOS: 473
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NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 )
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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: 29 ( 13A1 + 4B1 + 10B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 206.52197735
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Eigenvalues of metric
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1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04
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2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02
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3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04
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4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02
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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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4082.369 MB (compressed) written to integral file ( 59.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 15.16 SEC, REAL TIME: 21.31 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 9.10 SEC, REAL TIME: 11.80 SEC
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FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 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 3562.15 500 700 610 900 950 970 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 20.59 500 610 700 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 * 62.36 62.24 0.00
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REAL TIME * 74.66 SEC
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DISK USED * 12.15 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: 17 ( 10 0 7 0 )
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Number of active orbitals: 7 ( 1 4 0 2 )
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Number of external orbitals: 367 ( 130 69 112 56 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 152 (321 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 148 (196 determinants, 735 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: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2612 ( 10 closed/active, 2084 closed/virtual, 0 active/active, 518 active/virtual )
|
||
|
|
Total number of variables: 3129
|
||
|
|
|
||
|
|
Second-order MCSCF: L-BFGS accelerated
|
||
|
|
|
||
|
|
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
|
||
|
|
1 4 4 0 -246.76342188 -246.76342188 0.00000000 0.00000001 0.00000000 0.00000000 0.11E-07 11.71
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.78E-09)
|
||
|
|
Final energy: -246.76342188
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 6 1 s 0.99904
|
||
|
|
2.1 2.00000 0.00000 4 1 s 1.00060
|
||
|
|
3.1 2.00000 0.00000 2 1 s 0.99695
|
||
|
|
4.1 2.00000 0.00000 1 1 s 0.99707
|
||
|
|
5.1 2.00000 0.00000 2 4 s -0.27649 4 2 s 0.53400 6 2 s 0.67253 8 3 s 0.38124
|
||
|
|
10 3 s -0.34704
|
||
|
|
6.1 2.00000 0.00000 1 2 s 0.57236 2 2 s 0.61176 6 2 s -0.33877
|
||
|
|
7.1 2.00000 0.00000 1 2 s -0.47947 2 1 pz 0.35559 4 2 s 0.42333 4 1 pz -0.26366
|
||
|
|
4 1 py 0.27281 6 2 s -0.28334 7 1 s -0.29820 10 1 s 0.27869
|
||
|
|
8.1 2.00000 0.00000 1 1 pz -0.34897 2 1 py 0.31424 4 1 pz 0.34508 4 1 py 0.32299
|
||
|
|
7 1 s 0.38064 8 1 s 0.32147 8 3 s -0.30182 10 1 s 0.48783
|
||
|
|
9.1 2.00000 0.00000 2 2 s 0.30258 2 4 s 0.26910 2 5 s 0.26615 2 1 py 0.44019
|
||
|
|
4 2 s -0.29729 4 1 py -0.28037 8 1 s 0.67167 10 1 s -0.45327
|
||
|
|
10.1 2.00000 0.00000 1 4 s -0.26439 1 1 pz 0.56160 2 1 pz -0.42247 4 1 pz 0.39706
|
||
|
|
7 1 s -0.62271 7 3 s 0.30455 10 1 s 0.29945
|
||
|
|
11.1 1.00000 0.00000 4 1 pz -0.26966 6 2 s 0.35638 6 1 pz 0.80732
|
||
|
|
1.2 1.00000 0.00000 2 1 px 0.39611 4 1 px 0.49351 6 1 px 0.43894
|
||
|
|
2.2 1.00000 0.00000 1 1 px -0.49400 2 1 px -0.42658 6 1 px 0.52435
|
||
|
|
3.2 1.00000 0.00000 1 1 px 0.51942 4 1 px -0.56491 6 1 px 0.63601
|
||
|
|
4.2 1.00000 0.00000 1 1 px -0.67618 2 1 px 0.86057 4 1 px -0.62436 6 1 px 0.41356
|
||
|
|
1.3 2.00000 0.00000 4 1 s 1.00046
|
||
|
|
2.3 2.00000 0.00000 2 1 s 1.00022
|
||
|
|
3.3 2.00000 0.00000 2 2 s 0.59038 4 2 s 0.68412
|
||
|
|
4.3 2.00000 0.00000 1 1 py -0.28044 2 2 s -0.56021 4 2 s 0.43348 4 1 pz 0.33062
|
||
|
|
6 1 py 0.39545 8 1 s -0.34202 8 3 s 0.29633 10 1 s 0.28041
|
||
|
|
5.3 2.00000 0.00000 1 1 py -0.39555 2 1 pz 0.51836 4 1 py 0.39105 4 1 pz -0.43125
|
||
|
|
6 1 py -0.43649
|
||
|
|
6.3 2.00000 0.00000 2 4 s 0.28117 2 1 py 0.41992 2 1 pz -0.37093 4 4 s 0.27739
|
||
|
|
4 1 py 0.40626 4 1 pz 0.40700 8 1 s 0.50772 10 1 s 0.51736
|
||
|
|
10 3 s -0.25230
|
||
|
|
7.3 2.00000 0.00000 1 1 py -0.45548 2 1 py 0.55328 4 1 py -0.41545 6 1 py 0.29603
|
||
|
|
8 1 s 0.51023 10 1 s -0.50294 10 3 s 0.27077
|
||
|
|
1.4 1.00000 0.00000 2 1 px 0.59966 4 1 px 0.62314
|
||
|
|
2.4 1.00000 0.00000 2 1 px -0.81440 4 1 px 0.82508
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2 2200 20 0.92927557
|
||
|
|
2 2200 02 -0.14146449
|
||
|
|
2 2020 20 -0.13315668
|
||
|
|
2 2ab0 20 -0.09808652
|
||
|
|
2 2ba0 20 0.09808652
|
||
|
|
2 2bb0 aa 0.08737911
|
||
|
|
2 2aa0 bb 0.08737911
|
||
|
|
2 2ab0 ab -0.07332197
|
||
|
|
2 2ba0 ba -0.07332197
|
||
|
|
2 0220 20 -0.05452862
|
||
|
|
2 abba 20 -0.05446121
|
||
|
|
2 baab 20 -0.05446121
|
||
|
|
2 a20a bb 0.05416117
|
||
|
|
2 b20b aa 0.05416117
|
||
|
|
|
||
|
|
Energy: -246.84882885
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
a 22a0 20 0.93234557
|
||
|
|
a 2a20 20 -0.15095989
|
||
|
|
a 22a0 02 -0.13095633
|
||
|
|
a 22b0 aa 0.11284862
|
||
|
|
a 2aba 20 -0.09101461
|
||
|
|
a 22a0 ba -0.08573963
|
||
|
|
a 2baa 20 0.07378898
|
||
|
|
a 220a ab -0.06880409
|
||
|
|
a 2a20 ab 0.06620768
|
||
|
|
a 2b20 aa -0.05948247
|
||
|
|
a b2ab aa -0.05268454
|
||
|
|
a a2aa bb -0.05167122
|
||
|
|
a a200 22 -0.05165666
|
||
|
|
|
||
|
|
Energy: -246.67801491
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -246.848828847415
|
||
|
|
Nuclear energy 206.52197735
|
||
|
|
Kinetic energy 246.69668764
|
||
|
|
One electron energy -742.00393924
|
||
|
|
Two electron energy 288.63313304
|
||
|
|
Virial ratio 2.00061671
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.93616035
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.37932642
|
||
|
|
|
||
|
|
Results for state 1.2
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.2 Energy -246.678014908885
|
||
|
|
Nuclear energy 206.52197735
|
||
|
|
Kinetic energy 246.68154750
|
||
|
|
One electron energy -741.79320654
|
||
|
|
Two electron energy 288.59321428
|
||
|
|
Virial ratio 1.99998568
|
||
|
|
|
||
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.26966064
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.68536409
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.936160350910 au = -2.379326424667 Debye
|
||
|
|
!MCSCF expec <1.2|DMZ|1.2> 0.269660639535 au = 0.685364088228 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -15.59333 6 1 s 0.99904
|
||
|
|
2.1 2.00000 -11.25796 4 1 s 1.00060
|
||
|
|
3.1 2.00000 -11.23092 2 1 s 0.99695
|
||
|
|
4.1 2.00000 -11.22064 1 1 s 0.99707
|
||
|
|
5.1 2.00000 -1.26469 2 4 s -0.27649 4 2 s 0.53400 6 2 s 0.67253 8 3 s 0.38124
|
||
|
|
10 3 s -0.34704
|
||
|
|
6.1 2.00000 -1.07793 1 2 s 0.57236 2 2 s 0.61176 6 2 s -0.33877
|
||
|
|
7.1 2.00000 -0.84609 1 2 s -0.47947 2 1 pz 0.35559 4 2 s 0.42333 4 1 pz -0.26366
|
||
|
|
4 1 py 0.27281 6 2 s -0.28334 7 1 s -0.29820 10 1 s 0.27869
|
||
|
|
8.1 2.00000 -0.70653 1 1 pz -0.34897 2 1 py 0.31424 4 1 pz 0.34508 4 1 py 0.32299
|
||
|
|
7 1 s 0.38064 8 1 s 0.32147 8 3 s -0.30182 10 1 s 0.48783
|
||
|
|
9.1 2.00000 -0.64570 2 2 s 0.30258 2 4 s 0.26910 2 5 s 0.26615 2 1 py 0.44019
|
||
|
|
4 2 s -0.29729 4 1 py -0.28037 8 1 s 0.67167 10 1 s -0.45327
|
||
|
|
10.1 2.00000 -0.54688 1 4 s -0.26439 1 1 pz 0.56160 2 1 pz -0.42247 4 1 pz 0.39706
|
||
|
|
7 1 s -0.62271 7 3 s 0.30455 10 1 s 0.29945
|
||
|
|
11.1 1.49857 -0.35432 4 1 pz -0.26966 6 2 s 0.35638 6 1 pz 0.80732
|
||
|
|
1.2 1.96282 -0.54633 2 1 px 0.33327 4 1 px 0.49656 6 1 px 0.52086
|
||
|
|
2.2 1.90721 -0.38174 1 1 px -0.50958 2 1 px -0.47894 6 1 px 0.47598
|
||
|
|
3.2 0.57258 0.04201 1 1 px 0.58147 2 1 px -0.27864 4 1 px -0.52534 6 1 px 0.57224
|
||
|
|
4.2 0.05430 0.38492 1 1 px -0.62841 2 1 px 0.83806 4 1 px -0.67339 6 1 px 0.46674
|
||
|
|
1.3 2.00000 -11.25798 4 1 s 1.00046
|
||
|
|
2.3 2.00000 -11.23086 2 1 s 1.00022
|
||
|
|
3.3 2.00000 -1.02701 2 2 s 0.59038 4 2 s 0.68412
|
||
|
|
4.3 2.00000 -0.85466 1 1 py -0.28044 2 2 s -0.56021 4 2 s 0.43348 4 1 pz 0.33062
|
||
|
|
6 1 py 0.39545 8 1 s -0.34202 8 3 s 0.29633 10 1 s 0.28041
|
||
|
|
5.3 2.00000 -0.65479 1 1 py -0.39555 2 1 pz 0.51836 4 1 py 0.39105 4 1 pz -0.43125
|
||
|
|
6 1 py -0.43649
|
||
|
|
6.3 2.00000 -0.59048 2 4 s 0.28117 2 1 py 0.41992 2 1 pz -0.37093 4 4 s 0.27739
|
||
|
|
4 1 py 0.40626 4 1 pz 0.40700 8 1 s 0.50772 10 1 s 0.51736
|
||
|
|
10 3 s -0.25230
|
||
|
|
7.3 2.00000 -0.51244 1 1 py -0.45548 2 1 py 0.55328 4 1 py -0.41545 6 1 py 0.29603
|
||
|
|
8 1 s 0.51023 10 1 s -0.50294 10 3 s 0.27077
|
||
|
|
1.4 1.90356 -0.33908 2 1 px 0.59879 4 1 px 0.62401
|
||
|
|
2.4 0.10097 0.16303 2 1 px -0.81504 4 1 px 0.82441
|
||
|
|
|
||
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
||
|
|
|
||
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2 2200 20 0.92216173
|
||
|
|
2 2200 02 -0.14040120
|
||
|
|
2 2020 20 -0.12496402
|
||
|
|
2 2ab0 20 -0.11461779
|
||
|
|
2 2ba0 20 0.11461779
|
||
|
|
2 2bb0 aa 0.08577348
|
||
|
|
2 2aa0 bb 0.08577348
|
||
|
|
2 2ab0 ab -0.07132821
|
||
|
|
2 2ba0 ba -0.07132821
|
||
|
|
2 a2b0 20 -0.06283615
|
||
|
|
2 b2a0 20 0.06283615
|
||
|
|
2 0220 20 -0.05817827
|
||
|
|
2 a20a bb 0.05270818
|
||
|
|
2 b20b aa 0.05270818
|
||
|
|
2 baab 20 -0.05099710
|
||
|
|
2 abba 20 -0.05099710
|
||
|
|
|
||
|
|
Energy: -246.84882885
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
a 22a0 20 0.93027362
|
||
|
|
a 2a20 20 -0.14019959
|
||
|
|
a 22a0 02 -0.12961638
|
||
|
|
a 22b0 aa 0.11140719
|
||
|
|
a 220a 20 0.10214845
|
||
|
|
a 22a0 ba -0.08765927
|
||
|
|
a 2aba 20 -0.08419404
|
||
|
|
a 2baa 20 0.07608527
|
||
|
|
a 220a ab -0.07313875
|
||
|
|
a 2a20 ab 0.06448905
|
||
|
|
a 2b20 aa -0.05733803
|
||
|
|
a a200 22 -0.05105277
|
||
|
|
|
||
|
|
Energy: -246.67801491
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 79.41 17.05 62.24 0.00
|
||
|
|
REAL TIME * 95.47 SEC
|
||
|
|
DISK USED * 12.15 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 1 Singlet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 127 conf 152 CSFs
|
||
|
|
N elec internal: 13909 conf 30366 CSFs
|
||
|
|
N-1 el internal: 19236 conf 68148 CSFs
|
||
|
|
N-2 el internal: 12358 conf 62348 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 30
|
||
|
|
Maximum number of open shell orbitals in reference space: 6
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
||
|
|
Number of active orbitals: 7 ( 1 4 0 2 )
|
||
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 6.15 sec, npass= 1 Memory used: 7.17 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 4
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -246.84882885
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 68148
|
||
|
|
|
||
|
|
Number of internal configurations: 8828
|
||
|
|
Number of singly external configurations: 5579524
|
||
|
|
Number of doubly external configurations: 5521730
|
||
|
|
Total number of contracted configurations: 11110082
|
||
|
|
Total number of uncontracted configurations: 1121426966
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.47D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 206.52197735
|
||
|
|
Core energy: -308.35590127
|
||
|
|
Zeroth-order valence energy: -20.72687199
|
||
|
|
Zeroth-order total energy: -122.56079591
|
||
|
|
First-order energy: -124.28803294
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 6022989 words, CPU-Time: 0.15 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 615898 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 1.06355969 -0.01906791 -246.86789676 -0.01906791 -0.84663957 0.64D-01 0.17D+00 10.39
|
||
|
|
2 1 1 1.23409744 -0.91687299 -247.76570184 -0.89780509 0.00101382 0.29D-03 0.19D-03 20.03
|
||
|
|
3 1 1 1.23367254 -0.91780223 -247.76663108 -0.00092924 -0.00078735 0.45D-05 0.75D-06 29.81
|
||
|
|
4 1 1 1.23381330 -0.91785368 -247.76668253 -0.00005145 0.00001817 0.82D-07 0.17D-07 39.60
|
||
|
|
5 1 1 1.23381101 -0.91785313 -247.76668198 0.00000055 -0.00000743 0.23D-08 0.27D-09 50.22
|
||
|
|
6 1 1 1.23381199 -0.91785342 -247.76668227 -0.00000029 0.00000041 0.74D-10 0.84D-11 60.26
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.23381199 -0.84770983 -247.69653867
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00397461 0.00179369
|
||
|
|
Space S -0.15414101 0.06253875
|
||
|
|
Space P -0.68959421 0.16947955
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.7%
|
||
|
|
S 5.9% 3.7%
|
||
|
|
P 0.2% 71.0% 1.5%
|
||
|
|
|
||
|
|
Initialization: 14.7%
|
||
|
|
Other: 1.2%
|
||
|
|
|
||
|
|
Total CPU: 60.3 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00179369 gnorms= 0.06253875 gnormp= 0.16947955 gnorm= 1.23381199
|
||
|
|
ecorri= -0.00397461 ecorrs= -0.15414101 ecorrp= -0.68959421 ecorr= -0.91785342
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222222002222220 0.9221617
|
||
|
|
22222222/\02222220 -0.1620939
|
||
|
|
22222222//022222\\ 0.1485642
|
||
|
|
222222222002222202 -0.1404013
|
||
|
|
222222220202222220 -0.1249640
|
||
|
|
2222222/20/22222\\ 0.0912932
|
||
|
|
2222222/2\02222220 -0.0888636
|
||
|
|
2222222/\/\2222220 0.0825836
|
||
|
|
2222222/2/022222\\ 0.0627944
|
||
|
|
222222202202222220 -0.0581785
|
||
|
|
22222222/\022222/\ -0.0568826
|
||
|
|
222222220/\2222220 0.0552063
|
||
|
|
2222222/\202222220 0.0547274
|
||
|
|
22222222/0/22222\\ -0.0533569
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00179369 -0.00397461 0.90924629
|
||
|
|
Singles 0.06253875 -0.15414091 -0.33379066
|
||
|
|
Pairs 0.16947955 -0.68959416 -1.49330906
|
||
|
|
Total 1.23381199 -0.84770968 -0.91785342
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -246.84882885
|
||
|
|
Nuclear energy 206.52197735
|
||
|
|
Kinetic energy 247.18615782
|
||
|
|
One electron energy -741.55845125
|
||
|
|
Two electron energy 287.26979163
|
||
|
|
Virial quotient -1.00234853
|
||
|
|
Correlation energy -0.91785342
|
||
|
|
!RSPT2 STATE 1.1 Energy -247.766682268545
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.83936268
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.13330740
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -247.611679442306
|
||
|
|
|
||
|
|
Correlation energy -0.94121409
|
||
|
|
!RSPT3 STATE 1.1 Energy -247.790042936807
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 314.11 234.70 17.05 62.24 0.00
|
||
|
|
REAL TIME * 334.57 SEC
|
||
|
|
DISK USED * 12.15 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Triplet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 68 conf 148 CSFs
|
||
|
|
N elec internal: 12323 conf 43587 CSFs
|
||
|
|
N-1 el internal: 14748 conf 106215 CSFs
|
||
|
|
N-2 el internal: 7054 conf 107692 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 30
|
||
|
|
Maximum number of open shell orbitals in reference space: 6
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
||
|
|
Number of active orbitals: 7 ( 1 4 0 2 )
|
||
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
||
|
|
|
||
|
|
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: 9
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -246.67801491
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02
|
||
|
|
Number of N-2 electron functions: 323
|
||
|
|
Number of N-1 electron functions: 106215
|
||
|
|
|
||
|
|
Number of internal configurations: 10184
|
||
|
|
Number of singly external configurations: 8775847
|
||
|
|
Number of doubly external configurations: 5502876
|
||
|
|
Total number of contracted configurations: 14288907
|
||
|
|
Total number of uncontracted configurations: 1933438031
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.47D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 206.52197735
|
||
|
|
Core energy: -308.35590127
|
||
|
|
Zeroth-order valence energy: -20.19945944
|
||
|
|
Zeroth-order total energy: -122.03338336
|
||
|
|
First-order energy: -124.64463155
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 5680901 words, CPU-Time: 0.16 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 665449 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 1.07244778 -0.02173433 -246.69974924 -0.02173433 -0.85601592 0.72D-01 0.17D+00 2.49
|
||
|
|
2 1 1 1.24712599 -0.93301773 -247.61103264 -0.91128340 0.00093155 0.36D-03 0.18D-03 20.63
|
||
|
|
3 1 1 1.24700726 -0.93405479 -247.61206970 -0.00103706 -0.00083056 0.69D-05 0.60D-06 38.06
|
||
|
|
4 1 1 1.24711024 -0.93409623 -247.61211114 -0.00004144 0.00001770 0.21D-06 0.21D-07 57.32
|
||
|
|
5 1 1 1.24712006 -0.93409940 -247.61211431 -0.00000317 -0.00000950 0.93D-08 0.48D-09 77.01
|
||
|
|
6 1 1 1.24712033 -0.93409948 -247.61211439 -0.00000008 0.00000050 0.63D-09 0.23D-10 94.19
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.24712033 -0.85996338 -247.53797829
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00605749 0.00426934
|
||
|
|
Space S -0.16628717 0.07162420
|
||
|
|
Space P -0.68761871 0.17122678
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.5%
|
||
|
|
S 4.8% 5.8%
|
||
|
|
P 0.1% 85.2% 0.9%
|
||
|
|
|
||
|
|
Initialization: 0.5%
|
||
|
|
Other: 1.1%
|
||
|
|
|
||
|
|
Total CPU: 94.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00426934 gnorms= 0.07162420 gnormp= 0.17122678 gnorm= 1.24712033
|
||
|
|
ecorri= -0.00605749 ecorrs= -0.16628717 ecorrp= -0.68761871 ecorr= -0.93409948
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/22/02222220 0.9302737
|
||
|
|
222222/2/202222220 -0.1401992
|
||
|
|
222222/22/02222202 -0.1296164
|
||
|
|
222222/22/022222\/ -0.1202086
|
||
|
|
222222/220/2222220 0.1021485
|
||
|
|
222222/2/\/2222220 -0.0928174
|
||
|
|
222222/220/22222/\ -0.0844533
|
||
|
|
222222/2/2022222/\ 0.0744659
|
||
|
|
222222/22\022222// 0.0733151
|
||
|
|
222222/2\//2222220 0.0659042
|
||
|
|
222222//2//22222\\ -0.0606318
|
||
|
|
222222/2///22222\\ 0.0543170
|
||
|
|
222222//2002222222 -0.0510530
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00426934 -0.00605748 0.92093983
|
||
|
|
Singles 0.07162420 -0.16628699 -0.36124487
|
||
|
|
Pairs 0.17122678 -0.68761866 -1.49379444
|
||
|
|
Total 1.24712033 -0.85996314 -0.93409948
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -246.67801491
|
||
|
|
Nuclear energy 206.52197735
|
||
|
|
Kinetic energy 247.26205519
|
||
|
|
One electron energy -741.34753644
|
||
|
|
Two electron energy 287.21344470
|
||
|
|
Virial quotient -1.00141574
|
||
|
|
Correlation energy -0.93409948
|
||
|
|
!RSPT2 STATE 1.2 Energy -247.612114387638
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.18071593
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.45930400
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -247.435570426383
|
||
|
|
|
||
|
|
Correlation energy -0.94476283
|
||
|
|
!RSPT3 STATE 1.2 Energy -247.622777741905
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 644.08 329.97 234.70 17.05 62.24 0.00
|
||
|
|
REAL TIME * 669.05 SEC
|
||
|
|
DISK USED * 12.15 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 1 Singlet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 127 conf 152 CSFs
|
||
|
|
N elec internal: 13909 conf 30366 CSFs
|
||
|
|
N-1 el internal: 19236 conf 68148 CSFs
|
||
|
|
N-2 el internal: 12358 conf 62348 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 30
|
||
|
|
Maximum number of open shell orbitals in reference space: 6
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
||
|
|
Number of active orbitals: 7 ( 1 4 0 2 )
|
||
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
||
|
|
|
||
|
|
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 -246.84882885
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 68148
|
||
|
|
|
||
|
|
Number of internal configurations: 8828
|
||
|
|
Number of singly external configurations: 5579524
|
||
|
|
Number of doubly external configurations: 5521730
|
||
|
|
Total number of contracted configurations: 11110082
|
||
|
|
Total number of uncontracted configurations: 1121426966
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.47D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 206.52197735
|
||
|
|
Core energy: -308.35590127
|
||
|
|
Zeroth-order valence energy: -13.35538268
|
||
|
|
Zeroth-order total energy: -115.18930660
|
||
|
|
First-order energy: -131.65952225
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 6022989 words, CPU-Time: 0.17 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 615898 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 1.05888771 -0.01766631 -246.86649516 -0.01766631 -0.84068905 0.59D-01 0.17D+00 2.28
|
||
|
|
2 1 1 1.22893548 -0.90979457 -247.75862342 -0.89212826 0.00068730 0.21D-03 0.17D-03 12.90
|
||
|
|
3 1 1 1.22849066 -0.91061279 -247.75944163 -0.00081821 -0.00070205 0.28D-05 0.55D-06 23.53
|
||
|
|
4 1 1 1.22862394 -0.91065981 -247.75948865 -0.00004702 0.00000944 0.33D-07 0.11D-07 37.43
|
||
|
|
5 1 1 1.22862178 -0.91065924 -247.75948809 0.00000057 -0.00000565 0.67D-09 0.12D-09 47.40
|
||
|
|
6 1 1 1.22862260 -0.91065948 -247.75948833 -0.00000024 0.00000016 0.14D-10 0.28D-11 57.94
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.22862260 -0.84207270 -247.69090155
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00387168 0.00169105
|
||
|
|
Space S -0.15000199 0.05843996
|
||
|
|
Space P -0.68819903 0.16849158
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.0%
|
||
|
|
S 6.4% 4.4%
|
||
|
|
P 0.2% 83.0% 1.6%
|
||
|
|
|
||
|
|
Initialization: 0.9%
|
||
|
|
Other: 1.5%
|
||
|
|
|
||
|
|
Total CPU: 57.9 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00169105 gnorms= 0.05843996 gnormp= 0.16849158 gnorm= 1.22862260
|
||
|
|
ecorri= -0.00387168 ecorrs= -0.15000199 ecorrp= -0.68819903 ecorr= -0.91065948
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222222002222220 0.9221617
|
||
|
|
22222222/\02222220 -0.1620939
|
||
|
|
22222222//022222\\ 0.1485642
|
||
|
|
222222222002222202 -0.1404013
|
||
|
|
222222220202222220 -0.1249640
|
||
|
|
2222222/20/22222\\ 0.0912932
|
||
|
|
2222222/2\02222220 -0.0888636
|
||
|
|
2222222/\/\2222220 0.0825836
|
||
|
|
2222222/2/022222\\ 0.0627944
|
||
|
|
222222202202222220 -0.0581785
|
||
|
|
22222222/\022222/\ -0.0568826
|
||
|
|
222222220/\2222220 0.0552063
|
||
|
|
2222222/\202222220 0.0547274
|
||
|
|
22222222/0/22222\\ -0.0533569
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00169105 -0.00387168 0.90228534
|
||
|
|
Singles 0.05843996 -0.15000194 -0.32443924
|
||
|
|
Pairs 0.16849158 -0.68819900 -1.48850558
|
||
|
|
Total 1.22862260 -0.84207262 -0.91065948
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -246.84882885
|
||
|
|
Nuclear energy 206.52197735
|
||
|
|
Kinetic energy 247.19107624
|
||
|
|
One electron energy -741.56817994
|
||
|
|
Two electron energy 287.28671426
|
||
|
|
Virial quotient -1.00229948
|
||
|
|
Correlation energy -0.91065948
|
||
|
|
!RSPT2 STATE 1.1 Energy -247.759488328891
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.85478282
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.17249893
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -247.614401141270
|
||
|
|
|
||
|
|
Correlation energy -0.94059936
|
||
|
|
!RSPT3 STATE 1.1 Energy -247.789428204550
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 874.20 230.12 329.97 234.70 17.05 62.24 0.00
|
||
|
|
REAL TIME * 902.65 SEC
|
||
|
|
DISK USED * 12.15 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Triplet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 68 conf 148 CSFs
|
||
|
|
N elec internal: 12323 conf 43587 CSFs
|
||
|
|
N-1 el internal: 14748 conf 106215 CSFs
|
||
|
|
N-2 el internal: 7054 conf 107692 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 30
|
||
|
|
Maximum number of open shell orbitals in reference space: 6
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
||
|
|
Number of active orbitals: 7 ( 1 4 0 2 )
|
||
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
||
|
|
|
||
|
|
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: 9
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -246.67801491
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02
|
||
|
|
Number of N-2 electron functions: 323
|
||
|
|
Number of N-1 electron functions: 106215
|
||
|
|
|
||
|
|
Number of internal configurations: 10184
|
||
|
|
Number of singly external configurations: 8775847
|
||
|
|
Number of doubly external configurations: 5502876
|
||
|
|
Total number of contracted configurations: 14288907
|
||
|
|
Total number of uncontracted configurations: 1933438031
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.47D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 206.52197735
|
||
|
|
Core energy: -308.35590127
|
||
|
|
Zeroth-order valence energy: -13.03530653
|
||
|
|
Zeroth-order total energy: -114.86923045
|
||
|
|
First-order energy: -131.80878445
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 5680901 words, CPU-Time: 0.18 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 665449 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 1.06284859 -0.01885458 -246.69686949 -0.01885458 -0.84310328 0.63D-01 0.17D+00 2.95
|
||
|
|
2 1 1 1.23435320 -0.91611101 -247.59412592 -0.89725643 0.00057238 0.21D-03 0.15D-03 19.16
|
||
|
|
3 1 1 1.23397242 -0.91688591 -247.59490082 -0.00077490 -0.00067744 0.29D-05 0.35D-06 36.92
|
||
|
|
4 1 1 1.23407359 -0.91692264 -247.59493755 -0.00003674 0.00000659 0.32D-07 0.97D-08 54.73
|
||
|
|
5 1 1 1.23407629 -0.91692353 -247.59493844 -0.00000089 -0.00000550 0.70D-09 0.70D-10 71.06
|
||
|
|
6 1 1 1.23407681 -0.91692368 -247.59493859 -0.00000015 0.00000011 0.15D-10 0.24D-11 88.25
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.23407681 -0.84670064 -247.52471555
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00536575 0.00314563
|
||
|
|
Space S -0.15787631 0.06252660
|
||
|
|
Space P -0.68345858 0.16840459
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.9%
|
||
|
|
S 5.2% 6.1%
|
||
|
|
P 0.1% 83.8% 1.0%
|
||
|
|
|
||
|
|
Initialization: 0.7%
|
||
|
|
Other: 1.2%
|
||
|
|
|
||
|
|
Total CPU: 88.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00314563 gnorms= 0.06252660 gnormp= 0.16840459 gnorm= 1.23407681
|
||
|
|
ecorri= -0.00536575 ecorrs= -0.15787631 ecorrp= -0.68345858 ecorr= -0.91692368
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/22/02222220 0.9302737
|
||
|
|
222222/2/202222220 -0.1401992
|
||
|
|
222222/22/02222202 -0.1296164
|
||
|
|
222222/22/022222\/ -0.1202086
|
||
|
|
222222/220/2222220 0.1021485
|
||
|
|
222222/2/\/2222220 -0.0928174
|
||
|
|
222222/220/22222/\ -0.0844533
|
||
|
|
222222/2/2022222/\ 0.0744659
|
||
|
|
222222/22\022222// 0.0733151
|
||
|
|
222222/2\//2222220 0.0659042
|
||
|
|
222222//2//22222\\ -0.0606318
|
||
|
|
222222/2///22222\\ 0.0543170
|
||
|
|
222222//2002222222 -0.0510530
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00314563 -0.00536574 0.90530206
|
||
|
|
Singles 0.06252660 -0.15787626 -0.34194023
|
||
|
|
Pairs 0.16840459 -0.68345855 -1.48028551
|
||
|
|
Total 1.23407681 -0.84670055 -0.91692368
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -246.67801491
|
||
|
|
Nuclear energy 206.52197735
|
||
|
|
Kinetic energy 247.24996479
|
||
|
|
One electron energy -741.36376018
|
||
|
|
Two electron energy 287.24684423
|
||
|
|
Virial quotient -1.00139524
|
||
|
|
Correlation energy -0.91692368
|
||
|
|
!RSPT2 STATE 1.2 Energy -247.594938589819
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.19471230
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.49487688
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -247.442463236146
|
||
|
|
|
||
|
|
Correlation energy -0.94338793
|
||
|
|
!RSPT3 STATE 1.2 Energy -247.621402838541
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 1208.18 333.97 230.12 329.97 234.70 17.05 62.24 0.00
|
||
|
|
REAL TIME * 1240.95 SEC
|
||
|
|
DISK USED * 12.15 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -247.621402838541
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-247.62140284 -247.78942820 -247.62277774 -247.79004294 -246.67801491
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|