1305 lines
54 KiB
Plaintext
1305 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1196027/molpro.hNN0fCiCn1/
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Global scratch directory : /state/partition1/1196027/molpro.hNN0fCiCn1/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196027/molpro.hNN0fCiCn1/
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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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***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B2g calculation
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memory,2000,m
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file,2,tetra_sa2cas10_avtz_b2g.wfu
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GEOMTYP=xyz
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.0000000000 0.0000000000 1.2605433161
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C 0.0000000000 0.0000000000 -1.2605433161
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N 0.0000000000 1.1942113802 0.6613300177
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N 0.0000000000 -1.1942113802 0.6613300177
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N 0.0000000000 1.1942113802 -0.6613300177
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N 0.0000000000 -1.1942113802 -0.6613300177
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H 0.0000000000 0.0000000000 2.3381742738
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H 0.0000000000 0.0000000000 -2.3381742738}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,2,4,1,5,2,3,1
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closed,5,0,3,0,4,0,2,0
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wf,42,1,0
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wf,42,6,0
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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,42,6,0}
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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,42,6,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B2g calculation
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64 bit serial version DATE: 22-Jan-22 TIME: 22:57:48
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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 tetra_sa2cas10_avtz_b2g.wfu assigned. Implementation=df Size= 19.59 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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_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(2) = 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 3.70000000
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_EHOMO = -0.41619490
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_LUMO = 1.80000000
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_ELUMO = 0.03523420
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_ENERGY(1:2) = -294.79090946 -294.59125747
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.85767471
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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 = 15-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/TETRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 16:23:16
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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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 19.59 500 610 700 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 0.01
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REAL TIME * 0.47 SEC
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DISK USED * 31.07 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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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 D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 2.382081636
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2 C 6.00 0.000000000 0.000000000 -2.382081636
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3 N 7.00 0.000000000 2.256732443 1.249732611
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4 N 7.00 0.000000000 -2.256732443 1.249732611
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5 N 7.00 0.000000000 2.256732443 -1.249732611
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6 N 7.00 0.000000000 -2.256732443 -1.249732611
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7 H 1.00 0.000000000 0.000000000 4.418509009
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8 H 1.00 0.000000000 0.000000000 -4.418509009
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Bond lengths in Bohr (Angstrom)
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1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252
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( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794)
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2-8 2.036427373 3-5 2.499465223 4-6 2.499465223
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( 1.077630958) ( 1.322660035) ( 1.322660035)
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Bond angles
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1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899
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3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202
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5-2-8 116.64588899 6-2-8 116.64588899
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 456
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NUMBER OF SYMMETRY AOS: 398
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NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au )
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NUCLEAR REPULSION ENERGY 212.85767471
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Eigenvalues of metric
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1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02
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2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01
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3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02
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4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00
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5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03
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6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01
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7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02
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8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-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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1286.341 MB (compressed) written to integral file ( 64.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.51 SEC, REAL TIME: 8.98 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.65 SEC, REAL TIME: 3.32 SEC
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FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 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 19 922.65 500 700 610 900 950 970 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 19.59 500 610 700 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 * 24.78 24.66 0.01
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REAL TIME * 28.41 SEC
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DISK USED * 3.19 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: 14 ( 5 0 3 0 4 0 2 0 )
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Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=6
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Number of states: 1
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Number of CSFs: 610 (1792 determinants, 14400 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: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 4690
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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 12 53 0 -294.69108347 -294.69108347 -0.00000000 0.00002527 0.00000000 0.00000001 0.36E-06 2.12
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.39E-08)
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Final energy: -294.69108347
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 3 1 s 0.99925
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2.1 2.00000 0.00000 1 1 s 1.00033
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3.1 2.00000 0.00000 1 2 s 0.39649 3 2 s 0.78149
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4.1 2.00000 0.00000 1 2 s 0.65636 3 1 py -0.26599 3 1 pz 0.57529 7 1 s 0.36401
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5.1 2.00000 0.00000 1 1 pz 0.64692 3 1 py 0.32178 3 1 pz -0.39779 7 1 s 0.72311
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7 3 s -0.38346
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6.1 1.00000 0.00000 3 2 s 0.40030 3 1 py 0.54621 3 1 pz 0.60457
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1.2 1.00000 0.00000 1 1 px 0.45201 3 1 px 0.68028
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2.2 1.00000 0.00000 1 1 px 0.89676 3 1 px -0.71900
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1.3 2.00000 0.00000 3 1 s 0.99928
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2.3 2.00000 0.00000 3 2 s 0.89197
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3.3 2.00000 0.00000 1 1 py 0.56496 3 1 py -0.40257 3 1 pz 0.71723
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4.3 1.00000 0.00000 3 1 py 0.77055 3 1 pz 0.49708
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1.4 1.00000 0.00000 3 1 px 0.87991
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1.5 2.00000 0.00000 3 1 s 0.99919
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2.5 2.00000 0.00000 1 1 s 1.00074
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3.5 2.00000 0.00000 1 2 s 0.71405 3 2 s 0.58586 3 1 py -0.27303
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4.5 2.00000 0.00000 1 1 pz 0.66497 3 2 s -0.35327 7 1 s 0.78545 7 3 s -0.45249
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5.5 1.00000 0.00000 1 2 s -0.37773 3 2 s 0.61592 3 4 s 0.33184 3 5 s 0.59982
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3 1 pz 0.25421 3 1 py 0.68443
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1.6 1.00000 0.00000 1 1 px 0.68236 3 1 px 0.58343
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2.6 1.00000 0.00000 1 1 px -0.76203 3 1 px 1.06503
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1.7 2.00000 0.00000 3 1 s 0.99836
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2.7 2.00000 0.00000 1 1 py 0.54571 3 2 s 0.77123 3 1 pz 0.28829 3 1 py -0.26137
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3 3 pz -0.28286
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3.7 1.00000 0.00000 1 1 py -0.43569 3 2 s 0.44751 3 5 s 0.33541 3 1 py 0.86105
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1.8 1.00000 0.00000 3 1 px 1.04839
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 2 20 2 0 0.92212200
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2 20 2 0 2 20 2 2 -0.17771635
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2 22 2 2 2 00 2 0 -0.13327667
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2 2a 2 b 2 a0 2 b 0.11281623
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2 2b 2 a 2 b0 2 a 0.11281623
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2 2a 2 b 2 b0 2 a -0.08047922
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2 2b 2 a 2 a0 2 b -0.08047922
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2 a0 2 b 2 2a 2 b 0.07608642
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2 b0 2 a 2 2b 2 a 0.07608642
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2 ab 2 2 2 ba 2 0 -0.06631197
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2 ba 2 2 2 ab 2 0 -0.06631197
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2 20 2 2 2 00 2 2 -0.05492500
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2 b0 2 a 2 2a 2 b -0.05452689
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2 a0 2 b 2 2b 2 a -0.05452689
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Energy: -294.79090946
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CI Coefficients of symmetry 6
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=============================
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2 20 b 2 2 20 2 a -0.52753731
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2 20 a 2 2 20 2 b 0.52753731
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2 20 2 a 2 20 b 2 -0.29361000
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2 20 2 b 2 20 a 2 0.29361000
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2 2a 2 2 b 20 2 0 -0.15378969
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2 2b 2 2 a 20 2 0 0.15378969
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2 2a 2 2 2 a0 b b 0.12551308
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2 2b 2 2 2 b0 a a 0.12551308
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b 2b 2 a 2 20 2 a -0.09446612
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a 2a 2 b 2 20 2 b -0.09446612
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b 20 2 2 2 2a 2 0 -0.08647335
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a 20 2 2 2 2b 2 0 0.08647335
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2 20 2 a b 2b 2 a 0.08056053
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2 20 2 b a 2a 2 b 0.08056053
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2 22 b 2 2 00 2 a 0.06582140
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2 22 a 2 2 00 2 b -0.06582140
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2 2b 2 2 2 a0 b a -0.06394614
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2 2a 2 2 2 b0 a b -0.06394614
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2 2a 2 2 2 b0 b a -0.06156694
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2 2b 2 2 2 a0 a b -0.06156694
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2 a0 2 2 2 2a b b 0.06120283
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2 b0 2 2 2 2b a a 0.06120283
|
|
a 20 2 2 2 b0 2 2 -0.05549133
|
|
b 20 2 2 2 a0 2 2 0.05549133
|
|
2 2a b b 2 a0 2 2 -0.05018860
|
|
2 2b a a 2 b0 2 2 -0.05018860
|
|
|
|
Energy: -294.59125748
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.790909459421
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.36142980
|
|
One electron energy -820.91867583
|
|
Two electron energy 313.27009167
|
|
Virial ratio 2.00145902
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.6
|
|
=====================
|
|
!MCSCF STATE 1.6 Energy -294.591257475561
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.75532357
|
|
One electron energy -821.13044438
|
|
Two electron energy 313.68151220
|
|
Virial ratio 1.99944338
|
|
|
|
!MCSCF STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.64269 3 1 s 0.99925
|
|
2.1 2.00000 -11.32374 1 1 s 1.00033
|
|
3.1 2.00000 -1.43028 1 2 s 0.39649 3 2 s 0.78149
|
|
4.1 2.00000 -0.94728 1 2 s 0.65636 3 1 py -0.26599 3 1 pz 0.57529 7 1 s 0.36401
|
|
5.1 2.00000 -0.65995 1 1 pz 0.64692 3 1 py 0.32178 3 1 pz -0.39779 7 1 s 0.72311
|
|
7 3 s -0.38346
|
|
6.1 1.96783 -0.58456 3 2 s 0.40030 3 1 py 0.54621 3 1 pz 0.60457
|
|
1.2 1.94696 -0.63368 1 1 px 0.43550 3 1 px 0.69334
|
|
2.2 0.16473 0.10118 1 1 px 0.90489 3 1 px -0.70641
|
|
1.3 2.00000 -15.64272 3 1 s 0.99928
|
|
2.3 2.00000 -1.32605 3 2 s 0.89197
|
|
3.3 2.00000 -0.78028 1 1 py 0.56496 3 1 py -0.40257 3 1 pz 0.71723
|
|
4.3 1.69590 -0.50636 3 1 py 0.77055 3 1 pz 0.49708
|
|
1.4 1.79417 -0.47731 3 1 px 0.87991
|
|
1.5 2.00000 -15.64191 3 1 s 0.99919
|
|
2.5 2.00000 -11.32377 1 1 s 1.00074
|
|
3.5 2.00000 -1.17787 1 2 s 0.71405 3 2 s 0.58586 3 1 py -0.27303
|
|
4.5 2.00000 -0.68968 1 1 pz 0.66497 3 2 s -0.35327 7 1 s 0.78545 7 3 s -0.45249
|
|
5.5 1.95464 -0.51150 1 2 s -0.37773 3 2 s 0.61592 3 4 s 0.33184 3 5 s 0.59982
|
|
3 1 pz 0.25421 3 1 py 0.68443
|
|
1.6 1.87687 -0.42643 1 1 px 0.68056 3 1 px 0.58594
|
|
2.6 0.08474 0.30704 1 1 px -0.76364 3 1 px 1.06365
|
|
1.7 2.00000 -15.64192 3 1 s 0.99836
|
|
2.7 2.00000 -1.01173 1 1 py 0.54571 3 2 s 0.77123 3 1 pz 0.28829 3 1 py -0.26137
|
|
3 3 pz -0.28286
|
|
3.7 1.87117 -0.38815 1 1 py -0.43569 3 2 s 0.44751 3 5 s 0.33541 3 1 py 0.86105
|
|
1.8 0.64299 -0.05263 3 1 px 1.04839
|
|
|
|
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 20 2 2 2 20 2 0 0.92172150
|
|
2 20 2 0 2 20 2 2 -0.17730333
|
|
2 22 2 2 2 00 2 0 -0.13327667
|
|
2 2a 2 b 2 a0 2 b 0.11292332
|
|
2 2b 2 a 2 b0 2 a 0.11292332
|
|
2 2a 2 b 2 b0 2 a -0.08050147
|
|
2 2b 2 a 2 a0 2 b -0.08050147
|
|
2 a0 2 b 2 2a 2 b 0.07597765
|
|
2 b0 2 a 2 2b 2 a 0.07597765
|
|
2 ab 2 2 2 ba 2 0 -0.06586397
|
|
2 ba 2 2 2 ab 2 0 -0.06586397
|
|
2 20 2 2 2 00 2 2 -0.05521308
|
|
2 b0 2 a 2 2a 2 b -0.05449590
|
|
2 a0 2 b 2 2b 2 a -0.05449590
|
|
|
|
Energy: -294.79090946
|
|
|
|
|
|
CI Coefficients of symmetry 6
|
|
=============================
|
|
|
|
2 20 b 2 2 20 2 a -0.52715996
|
|
2 20 a 2 2 20 2 b 0.52715996
|
|
2 20 2 a 2 20 b 2 -0.29308752
|
|
2 20 2 b 2 20 a 2 0.29308752
|
|
2 2a 2 2 b 20 2 0 -0.15410958
|
|
2 2b 2 2 a 20 2 0 0.15410958
|
|
2 2a 2 2 2 a0 b b 0.12564743
|
|
2 2b 2 2 2 b0 a a 0.12564743
|
|
b 2b 2 a 2 20 2 a -0.09478467
|
|
a 2a 2 b 2 20 2 b -0.09478467
|
|
b 20 2 2 2 2a 2 0 -0.08689306
|
|
a 20 2 2 2 2b 2 0 0.08689306
|
|
2 20 2 a b 2b 2 a 0.08067996
|
|
2 20 2 b a 2a 2 b 0.08067996
|
|
2 22 b 2 2 00 2 a 0.06582140
|
|
2 22 a 2 2 00 2 b -0.06582140
|
|
2 2b 2 2 2 a0 b a -0.06411498
|
|
2 2a 2 2 2 b0 a b -0.06411498
|
|
2 2a 2 2 2 b0 b a -0.06153245
|
|
2 2b 2 2 2 a0 a b -0.06153245
|
|
2 a0 2 2 2 2a b b 0.06116048
|
|
2 b0 2 2 2 2b a a 0.06116048
|
|
a 20 2 2 2 b0 2 2 -0.05546516
|
|
b 20 2 2 2 a0 2 2 0.05546516
|
|
2 2a b b 2 a0 2 2 -0.05019504
|
|
2 2b a a 2 b0 2 2 -0.05019504
|
|
|
|
Energy: -294.59125748
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 28.31 3.53 24.66 0.01
|
|
REAL TIME * 32.32 SEC
|
|
DISK USED * 3.19 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: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 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 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.14 sec, npass= 1 Memory used: 2.46 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.79090946
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34637255
|
|
Zeroth-order valence energy: -23.27245572
|
|
Zeroth-order total energy: -158.76115357
|
|
First-order energy: -136.02975589
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.63 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07451904 -0.02235571 -294.81326517 -0.02235571 -0.92885088 0.75D-01 0.17D+00 4.88
|
|
2 1 1 1.24292416 -1.00412066 -295.79503012 -0.98176495 0.00055777 0.11D-03 0.14D-03 13.62
|
|
3 1 1 1.24304728 -1.00484595 -295.79575541 -0.00072529 -0.00058357 0.14D-05 0.22D-06 22.46
|
|
4 1 1 1.24309168 -1.00486282 -295.79577228 -0.00001687 0.00000084 0.86D-08 0.41D-08 31.37
|
|
5 1 1 1.24309229 -1.00486303 -295.79577249 -0.00000021 -0.00000312 0.12D-09 0.23D-10 40.24
|
|
6 1 1 1.24309253 -1.00486310 -295.79577256 -0.00000007 0.00000000 0.16D-11 0.38D-12 49.18
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24309253 -0.93193534 -295.72284480
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00432303 0.00194000
|
|
Space S -0.19005855 0.07434713
|
|
Space P -0.73755376 0.16680540
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.9%
|
|
S 16.1% 14.3%
|
|
P 0.3% 58.3% 0.5%
|
|
|
|
Initialization: 5.1%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 49.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00194000 gnorms= 0.07434713 gnormp= 0.16680540 gnorm= 1.24309253
|
|
ecorri= -0.00432303 ecorrs= -0.19005855 ecorrp= -0.73755376 ecorr= -1.00486310
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9217215
|
|
22222/222\222/022\ 0.1934247
|
|
222220222022220222 -0.1773032
|
|
222222222222200220 -0.1332771
|
|
2222/0222\2222/22\ 0.1304737
|
|
2222/\2222222/\220 0.0841386
|
|
2222//2222222\\220 0.0824268
|
|
22222/222/222\022\ -0.0561559
|
|
222220222222200222 -0.0552123
|
|
|
|
|
|
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 0.00194000 -0.00432303 0.99554042
|
|
Singles 0.07434713 -0.19005853 -0.40986280
|
|
Pairs 0.16680540 -0.73755375 -1.59054071
|
|
Total 1.24309253 -0.93193531 -1.00486310
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79090946
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.00766894
|
|
One electron energy -820.50291089
|
|
Two electron energy 311.84946362
|
|
Virial quotient -1.00267147
|
|
Correlation energy -1.00486310
|
|
!RSPT2 STATE 1.1 Energy -295.795772559502
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -295.604206547775
|
|
|
|
Correlation energy -1.01100352
|
|
!RSPT3 STATE 1.1 Energy -295.801912980841
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 575.92 547.61 3.53 24.66 0.01
|
|
REAL TIME * 585.57 SEC
|
|
DISK USED * 3.19 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: 6 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 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 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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 -294.59125748
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.29D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11068
|
|
Number of singly external configurations: 13305178
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15137036
|
|
Total number of uncontracted configurations: 2002814725
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.10D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34637255
|
|
Zeroth-order valence energy: -22.17411945
|
|
Zeroth-order total energy: -157.66281730
|
|
First-order energy: -136.92844018
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.67 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08860767 -0.02658230 -294.61783978 -0.02658230 -0.94597194 0.89D-01 0.17D+00 3.89
|
|
2 1 1 1.26076058 -1.02360228 -295.61485975 -0.99701997 0.00146863 0.25D-03 0.14D-03 12.83
|
|
3 1 1 1.26024808 -1.02428156 -295.61553903 -0.00067928 -0.00067225 0.36D-05 0.36D-06 21.76
|
|
4 1 1 1.26032492 -1.02431049 -295.61556797 -0.00002894 0.00001103 0.59D-07 0.61D-08 30.68
|
|
5 1 1 1.26032886 -1.02431176 -295.61556923 -0.00000126 -0.00000516 0.22D-08 0.55D-10 39.60
|
|
6 1 1 1.26032931 -1.02431189 -295.61556936 -0.00000013 0.00000014 0.96D-10 0.14D-11 48.52
|
|
7 1 1 1.26032943 -1.02431192 -295.61556940 -0.00000003 -0.00000007 0.62D-11 0.30D-13 57.42
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.26032943 -0.94621309 -295.53747057
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00378092 0.00224507
|
|
Space S -0.19931792 0.08762827
|
|
Space P -0.74311426 0.17045608
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 16.4% 14.8%
|
|
P 0.2% 60.4% 0.5%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 57.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00224507 gnorms= 0.08762827 gnormp= 0.17045608 gnorm= 1.26032943
|
|
ecorri= -0.00378092 ecorrs= -0.19931792 ecorrp= -0.74311426 ecorr= -1.02431192
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/22222022\ 0.7455154
|
|
222220222/222202\2 -0.4144881
|
|
22222/222222\20220 -0.2179470
|
|
22222/2222222/02\\ 0.2176300
|
|
222/2/222\2222022\ -0.1641712
|
|
222/2022222222\220 0.1228853
|
|
222220222/22\2/22\ -0.1129892
|
|
2222/022222222/2\\ 0.1059333
|
|
22222222/22220022\ -0.0930856
|
|
222220222/22/2\22\ -0.0837798
|
|
222/202222222\0222 -0.0784406
|
|
22222/22\/222\0222 0.0673587
|
|
2222//22\22222022\ 0.0647453
|
|
222222222/222002\2 0.0606812
|
|
22222/22/\222\0222 0.0572120
|
|
22222022/2222\/22\ 0.0565442
|
|
2222//22/2222\\22\ 0.0547614
|
|
22222/222022\20222 0.0540562
|
|
2222/\22/2222/\22\ 0.0523626
|
|
222/222222222\0220 -0.0511469
|
|
2222/022\/2222\222 0.0507938
|
|
|
|
|
|
RESULTS FOR STATE 1.6
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00224507 -0.00378092 1.01612594
|
|
Singles 0.08762827 -0.19931791 -0.43153856
|
|
Pairs 0.17045608 -0.74311426 -1.60889931
|
|
Total 1.26032943 -0.94621309 -1.02431192
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.59125748
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.35888433
|
|
One electron energy -820.57350201
|
|
Two electron energy 312.10025790
|
|
Virial quotient -1.00086906
|
|
Correlation energy -1.02431192
|
|
!RSPT2 STATE 1.6 Energy -295.615569396305
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.6|H|1.6> -295.394996388513
|
|
|
|
Correlation energy -1.01297581
|
|
!RSPT3 STATE 1.6 Energy -295.604233284360
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1115.14 539.22 547.61 3.53 24.66 0.01
|
|
REAL TIME * 1130.97 SEC
|
|
DISK USED * 3.19 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: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 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 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.79090946
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34637255
|
|
Zeroth-order valence energy: -15.91958709
|
|
Zeroth-order total energy: -151.40828493
|
|
First-order energy: -143.38262453
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.79 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 words, CPU-time: 0.01 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 1.06959591 -0.02087877 -294.81178823 -0.02087877 -0.92212527 0.70D-01 0.17D+00 3.96
|
|
2 1 1 1.23692374 -0.99558109 -295.78649055 -0.97470232 0.00054916 0.90D-04 0.13D-03 12.96
|
|
3 1 1 1.23702845 -0.99624856 -295.78715802 -0.00066747 -0.00053703 0.11D-05 0.19D-06 21.93
|
|
4 1 1 1.23706990 -0.99626404 -295.78717350 -0.00001548 0.00000072 0.59D-08 0.32D-08 30.91
|
|
5 1 1 1.23707021 -0.99626416 -295.78717362 -0.00000012 -0.00000267 0.76D-10 0.17D-10 39.86
|
|
6 1 1 1.23707041 -0.99626421 -295.78717367 -0.00000006 -0.00000000 0.79D-12 0.24D-12 48.80
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23707041 -0.92514309 -295.71605255
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00418964 0.00180630
|
|
Space S -0.18492873 0.06941889
|
|
Space P -0.73602471 0.16584522
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 16.6% 14.6%
|
|
P 0.3% 59.2% 0.5%
|
|
|
|
Initialization: 2.6%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00180630 gnorms= 0.06941889 gnormp= 0.16584522 gnorm= 1.23707041
|
|
ecorri= -0.00418964 ecorrs= -0.18492873 ecorrp= -0.73602471 ecorr= -0.99626421
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9217215
|
|
22222/222\222/022\ 0.1934247
|
|
222220222022220222 -0.1773032
|
|
222222222222200220 -0.1332771
|
|
2222/0222\2222/22\ 0.1304737
|
|
2222/\2222222/\220 0.0841386
|
|
2222//2222222\\220 0.0824268
|
|
22222/222/222\022\ -0.0561559
|
|
222220222222200222 -0.0552123
|
|
|
|
|
|
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 0.00180630 -0.00418964 0.98724074
|
|
Singles 0.06941889 -0.18492872 -0.39829055
|
|
Pairs 0.16584522 -0.73602470 -1.58521440
|
|
Total 1.23707041 -0.92514306 -0.99626421
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79090946
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.00197160
|
|
One electron energy -820.50206910
|
|
Two electron energy 311.85722072
|
|
Virial quotient -1.00266168
|
|
Correlation energy -0.99626421
|
|
!RSPT2 STATE 1.1 Energy -295.787173673648
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -295.608520818976
|
|
|
|
Correlation energy -1.01144281
|
|
!RSPT3 STATE 1.1 Energy -295.802352269779
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 1650.70 535.56 539.22 547.61 3.53 24.66 0.01
|
|
REAL TIME * 1672.15 SEC
|
|
DISK USED * 3.19 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: 6 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 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 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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 -294.59125748
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.29D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11068
|
|
Number of singly external configurations: 13305178
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15137036
|
|
Total number of uncontracted configurations: 2002814725
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.10D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34637255
|
|
Zeroth-order valence energy: -15.17439376
|
|
Zeroth-order total energy: -150.66309161
|
|
First-order energy: -143.92816587
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.75 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.07291086 -0.02187326 -294.61313073 -0.02187326 -0.92599830 0.73D-01 0.17D+00 4.07
|
|
2 1 1 1.24124880 -0.99780099 -295.58905846 -0.97592773 0.00126927 0.15D-03 0.11D-03 13.01
|
|
3 1 1 1.24055342 -0.99826242 -295.58951990 -0.00046144 -0.00053410 0.15D-05 0.25D-06 21.97
|
|
4 1 1 1.24061960 -0.99828590 -295.58954338 -0.00002348 0.00000720 0.13D-07 0.34D-08 30.93
|
|
5 1 1 1.24062019 -0.99828611 -295.58954359 -0.00000021 -0.00000307 0.22D-09 0.23D-10 39.92
|
|
6 1 1 1.24062053 -0.99828621 -295.58954369 -0.00000010 0.00000006 0.44D-11 0.34D-12 48.90
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24062053 -0.92610005 -295.51735753
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00339000 0.00164447
|
|
Space S -0.18571365 0.07214434
|
|
Space P -0.73699641 0.16683172
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 16.5% 14.6%
|
|
P 0.3% 59.1% 0.4%
|
|
|
|
Initialization: 2.5%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00164447 gnorms= 0.07214434 gnormp= 0.16683172 gnorm= 1.24062053
|
|
ecorri= -0.00339000 ecorrs= -0.18571365 ecorrp= -0.73699641 ecorr= -0.99828621
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/22222022\ 0.7455154
|
|
222220222/222202\2 -0.4144881
|
|
22222/222222\20220 -0.2179470
|
|
22222/2222222/02\\ 0.2176300
|
|
222/2/222\2222022\ -0.1641712
|
|
222/2022222222\220 0.1228853
|
|
222220222/22\2/22\ -0.1129892
|
|
2222/022222222/2\\ 0.1059333
|
|
22222222/22220022\ -0.0930856
|
|
222220222/22/2\22\ -0.0837798
|
|
222/202222222\0222 -0.0784406
|
|
22222/22\/222\0222 0.0673587
|
|
2222//22\22222022\ 0.0647453
|
|
222222222/222002\2 0.0606812
|
|
22222/22/\222\0222 0.0572120
|
|
22222022/2222\/22\ 0.0565442
|
|
2222//22/2222\\22\ 0.0547614
|
|
22222/222022\20222 0.0540562
|
|
2222/\22/2222/\22\ 0.0523626
|
|
222/222222222\0220 -0.0511469
|
|
2222/022\/2222\222 0.0507938
|
|
|
|
|
|
RESULTS FOR STATE 1.6
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00164447 -0.00338999 0.99097771
|
|
Singles 0.07214434 -0.18571362 -0.40037868
|
|
Pairs 0.16683172 -0.73699640 -1.58888523
|
|
Total 1.24062053 -0.92610002 -0.99828621
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.59125748
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.35552413
|
|
One electron energy -820.60984534
|
|
Two electron energy 312.16262695
|
|
Virial quotient -1.00079233
|
|
Correlation energy -0.99828621
|
|
!RSPT2 STATE 1.6 Energy -295.589543685940
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.6|H|1.6> -295.407054060556
|
|
|
|
Correlation energy -1.01209398
|
|
!RSPT3 STATE 1.6 Energy -295.603351453204
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2177.28 526.57 535.56 539.22 547.61 3.53 24.66 0.01
|
|
REAL TIME * 2204.31 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.603351453204
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.60335145 -295.80235227 -295.60423328 -295.80191298 -294.59125748
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|