1283 lines
53 KiB
Plaintext
1283 lines
53 KiB
Plaintext
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Working directory : /state/partition2/1196026/molpro.9LBGyumyk7/
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Global scratch directory : /state/partition2/1196026/molpro.9LBGyumyk7/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196026/molpro.9LBGyumyk7/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag, triplet 1B1g calculation
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memory,2000,m
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file,2,tetra_sa2cas10_avtz_3b1g.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,42,4,2
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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,42,4,2}
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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,42,4,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.07 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, triplet 1B1g calculation
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64 bit serial version DATE: 22-Jan-22 TIME: 21:55:28
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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_3b1g.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) = -294.79148779 -294.62017083
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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 * 0.42 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: 7.50 SEC, REAL TIME: 9.03 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.69 SEC, REAL TIME: 3.36 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 * 25.09 24.95 0.01
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REAL TIME * 28.79 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=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 870 (1182 determinants, 9450 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: 4080
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 10 49 0 -294.70582931 -294.70582931 -0.00000000 0.00002679 0.00000000 0.00000002 0.27E-08 2.06
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.60E-08)
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Final energy: -294.70582931
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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 0.99926
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2.1 2.00000 0.00000 1 1 s 1.00037
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3.1 2.00000 0.00000 1 2 s 0.40736 3 2 s 0.76215
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4.1 2.00000 0.00000 1 2 s 0.63743 3 1 pz 0.61754 7 1 s 0.38158
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5.1 2.00000 0.00000 1 1 pz 0.63678 3 1 py 0.30861 3 1 pz -0.45886 7 1 s 0.71121
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7 3 s -0.37403
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6.1 1.00000 0.00000 3 2 s 0.45499 3 1 py 0.58281 3 1 pz 0.50979
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1.2 1.00000 0.00000 1 1 px 0.45088 3 1 px 0.68072
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2.2 1.00000 0.00000 1 1 px 0.90645 3 1 px -0.71929
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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 1 1 py 0.26328 3 2 s 0.86097 3 1 pz -0.28600
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3.3 2.00000 0.00000 1 1 py 0.55481 3 1 py -0.35460 3 1 pz 0.74816
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4.3 1.00000 0.00000 3 2 s 0.30374 3 1 py 0.77068 3 1 pz 0.41898
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1.4 1.00000 0.00000 3 1 px 0.87439
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1.5 2.00000 0.00000 3 1 s 0.99921
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2.5 2.00000 0.00000 1 1 s 1.00079
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3.5 2.00000 0.00000 1 2 s 0.70020 3 2 s 0.60577 3 1 py -0.25056
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4.5 2.00000 0.00000 1 2 s 0.25298 1 1 pz 0.65977 3 2 s -0.36659 7 1 s 0.78549
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7 3 s -0.44916
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5.5 1.00000 0.00000 1 2 s -0.38970 1 1 pz 0.25273 3 2 s 0.59024 3 4 s 0.31637
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3 5 s 0.56311 3 1 py 0.71150
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1.6 1.00000 0.00000 1 1 px 0.69302 3 1 px 0.56869
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2.6 1.00000 0.00000 1 1 px -0.73288 3 1 px 1.05078
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1.7 2.00000 0.00000 3 1 s 0.99839
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2.7 2.00000 0.00000 1 1 py 0.57727 3 2 s 0.73503 3 1 pz 0.27926 3 1 py -0.32204
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3 3 pz -0.28075
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3.7 1.00000 0.00000 1 1 py -0.39899 3 2 s 0.50287 3 5 s 0.33828 3 1 py 0.83807
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1.8 1.00000 0.00000 3 1 px 1.05988
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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 0.92295992
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2 20 2 0 2 20 2 2 -0.17607835
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2 22 2 2 2 00 2 0 -0.13250258
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2 2a 2 b 2 a0 2 b 0.11202734
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2 2b 2 a 2 b0 2 a 0.11202734
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2 2a 2 b 2 b0 2 a -0.07992290
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2 2b 2 a 2 a0 2 b -0.07992290
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2 a0 2 b 2 2a 2 b 0.07568556
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2 b0 2 a 2 2b 2 a 0.07568556
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2 ba 2 2 2 ab 2 0 -0.06604844
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2 ab 2 2 2 ba 2 0 -0.06604844
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2 b0 2 a 2 2a 2 b -0.05438799
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2 a0 2 b 2 2b 2 a -0.05438799
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2 20 2 2 2 00 2 2 -0.05417087
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Energy: -294.79148779
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CI Coefficients of symmetry 4
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=============================
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2 20 2 2 a 20 2 a 0.82484316
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2 20 2 2 2 2a a 0 -0.30869943
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2 2a a 2 2 20 2 0 0.18618873
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a 20 2 a 2 20 2 2 -0.16097168
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2 2b 2 a 2 20 a a 0.14018599
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2 2a 2 b 2 20 a a -0.12919308
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2 22 2 2 a 00 2 a -0.11024021
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2 22 2 2 2 a0 a 0 0.08797098
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2 20 a a 2 2b 2 a 0.07356162
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2 2a 2 b a a0 2 2 -0.06899118
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2 20 2 2 a aa 2 b 0.06861895
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2 ab 2 2 a ba 2 a -0.05822334
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2 2b 2 a 2 ba a a -0.05774467
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a 2a 2 2 2 a0 2 b -0.05637814
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2 aa 2 2 a 20 2 b -0.05447981
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2 2b 2 a a a0 2 2 0.05366352
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2 2a 2 b 2 aa a b -0.05311034
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2 ba 2 2 a ab 2 a -0.05235847
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2 20 a b 2 2a 2 a -0.05028698
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Energy: -294.62017083
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|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.791487787633
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.31505875
|
|
One electron energy -820.81821097
|
|
Two electron energy 313.16904847
|
|
Virial ratio 2.00161877
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -294.620170833858
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.38091888
|
|
One electron energy -821.21399133
|
|
Two electron energy 313.73614579
|
|
Virial ratio 2.00081273
|
|
|
|
!MCSCF STATE 1.4 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 -15.64443 3 1 s 0.99926
|
|
2.1 2.00000 -11.32727 1 1 s 1.00037
|
|
3.1 2.00000 -1.42828 1 2 s 0.40736 3 2 s 0.76215
|
|
4.1 2.00000 -0.93400 1 2 s 0.63743 3 1 pz 0.61754 7 1 s 0.38158
|
|
5.1 2.00000 -0.64885 1 1 pz 0.63678 3 1 py 0.30861 3 1 pz -0.45886 7 1 s 0.71121
|
|
7 3 s -0.37403
|
|
6.1 1.97938 -0.61688 3 2 s 0.45499 3 1 py 0.58281 3 1 pz 0.50979
|
|
1.2 1.95266 -0.63611 1 1 px 0.43663 3 1 px 0.69189
|
|
2.2 0.14929 0.10228 1 1 px 0.91339 3 1 px -0.70855
|
|
1.3 2.00000 -15.64448 3 1 s 0.99928
|
|
2.3 2.00000 -1.31497 1 1 py 0.26328 3 2 s 0.86097 3 1 pz -0.28600
|
|
3.3 2.00000 -0.77881 1 1 py 0.55481 3 1 py -0.35460 3 1 pz 0.74816
|
|
4.3 1.97120 -0.55817 3 2 s 0.30374 3 1 py 0.77068 3 1 pz 0.41898
|
|
1.4 1.86960 -0.48571 3 1 px 0.87439
|
|
1.5 2.00000 -15.64361 3 1 s 0.99921
|
|
2.5 2.00000 -11.32730 1 1 s 1.00079
|
|
3.5 2.00000 -1.17830 1 2 s 0.70020 3 2 s 0.60577 3 1 py -0.25056
|
|
4.5 2.00000 -0.68944 1 2 s 0.25298 1 1 pz 0.65977 3 2 s -0.36659 7 1 s 0.78549
|
|
7 3 s -0.44916
|
|
5.5 1.62645 -0.47022 1 2 s -0.38970 1 1 pz 0.25273 3 2 s 0.59024 3 4 s 0.31637
|
|
3 5 s 0.56311 3 1 py 0.71150
|
|
1.6 1.89707 -0.42794 1 1 px 0.68764 3 1 px 0.57636
|
|
2.6 0.11640 0.29785 1 1 px -0.73793 3 1 px 1.04660
|
|
1.7 2.00000 -15.64363 3 1 s 0.99839
|
|
2.7 2.00000 -1.00202 1 1 py 0.57727 3 2 s 0.73503 3 1 pz 0.27926 3 1 py -0.32204
|
|
3 3 pz -0.28075
|
|
3.7 1.91047 -0.39575 1 1 py -0.39899 3 2 s 0.50287 3 5 s 0.33828 3 1 py 0.83807
|
|
1.8 0.52747 -0.03412 3 1 px 1.05988
|
|
|
|
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 0.92247804
|
|
2 20 2 0 2 20 2 2 -0.17578432
|
|
2 22 2 2 2 00 2 0 -0.13250259
|
|
2 2a 2 b 2 a0 2 b 0.11205193
|
|
2 2b 2 a 2 b0 2 a 0.11205193
|
|
2 2a 2 b 2 b0 2 a -0.07991504
|
|
2 2b 2 a 2 a0 2 b -0.07991504
|
|
2 a0 2 b 2 2a 2 b 0.07562036
|
|
2 b0 2 a 2 2b 2 a 0.07562036
|
|
2 ba 2 2 2 ab 2 0 -0.06574802
|
|
2 ab 2 2 2 ba 2 0 -0.06574802
|
|
2 20 2 2 2 00 2 2 -0.05440873
|
|
2 b0 2 a 2 2a 2 b -0.05436342
|
|
2 a0 2 b 2 2b 2 a -0.05436342
|
|
|
|
Energy: -294.79148779
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2 20 2 2 a 20 2 a 0.82403455
|
|
2 20 2 2 2 2a a 0 -0.30934074
|
|
2 2a a 2 2 20 2 0 0.18655803
|
|
a 20 2 a 2 20 2 2 -0.16060076
|
|
2 2b 2 a 2 20 a a 0.14092248
|
|
2 2a 2 b 2 20 a a -0.12961400
|
|
2 22 2 2 a 00 2 a -0.11024022
|
|
2 22 2 2 2 a0 a 0 0.08832646
|
|
2 20 a a 2 2b 2 a 0.07381838
|
|
2 2a 2 b a a0 2 2 -0.06897269
|
|
2 20 2 2 a aa 2 b 0.06847903
|
|
2 ab 2 2 a ba 2 a -0.05831975
|
|
2 2b 2 a 2 ba a a -0.05670030
|
|
a 2a 2 2 2 a0 2 b -0.05632005
|
|
2 ab 2 2 a 20 2 a 0.05631814
|
|
2 aa 2 2 a 20 2 b -0.05450955
|
|
2 2b 2 a a a0 2 2 0.05370264
|
|
2 2a 2 b 2 aa a b -0.05334121
|
|
2 ba 2 2 a ab 2 a -0.05167343
|
|
2 20 a b 2 2a 2 a -0.05028467
|
|
|
|
Energy: -294.62017083
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 28.57 3.48 24.95 0.01
|
|
REAL TIME * 32.68 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: 1.16 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 -294.79148779
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.68D-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= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34622022
|
|
Zeroth-order valence energy: -23.33665014
|
|
Zeroth-order total energy: -158.82519565
|
|
First-order energy: -135.96629213
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.68 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 1.07420175 -0.02226053 -294.81374831 -0.02226053 -0.92781382 0.74D-01 0.17D+00 5.08
|
|
2 1 1 1.24231886 -1.00294440 -295.79443219 -0.98068387 0.00040539 0.16D-03 0.14D-03 13.87
|
|
3 1 1 1.24269653 -1.00386369 -295.79535147 -0.00091929 -0.00069676 0.20D-05 0.33D-06 22.66
|
|
4 1 1 1.24274608 -1.00388359 -295.79537138 -0.00001991 -0.00000001 0.17D-07 0.53D-08 31.49
|
|
5 1 1 1.24274733 -1.00388401 -295.79537180 -0.00000042 -0.00000455 0.24D-09 0.41D-10 40.27
|
|
6 1 1 1.24274761 -1.00388410 -295.79537188 -0.00000008 0.00000000 0.34D-11 0.64D-12 49.02
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24274761 -0.93105981 -295.72254760
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00393477 0.00176773
|
|
Space S -0.19012677 0.07434726
|
|
Space P -0.73699827 0.16663261
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 16.1% 14.3%
|
|
P 0.3% 57.9% 0.4%
|
|
|
|
Initialization: 5.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 49.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00176773 gnorms= 0.07434726 gnormp= 0.16663261 gnorm= 1.24274761
|
|
ecorri= -0.00393477 ecorrs= -0.19012677 ecorrp= -0.73699827 ecorr= -1.00388410
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9224780
|
|
22222/222\222/022\ 0.1919668
|
|
222220222022220222 -0.1757842
|
|
222222222222200220 -0.1325030
|
|
2222/0222\2222/22\ 0.1299838
|
|
2222/\2222222/\220 0.0841908
|
|
2222//2222222\\220 0.0819348
|
|
22222/222/222\022\ -0.0556623
|
|
222220222222200222 -0.0544080
|
|
|
|
|
|
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 0.00176773 -0.00393477 0.99539896
|
|
Singles 0.07434726 -0.19012674 -0.40999562
|
|
Pairs 0.16663261 -0.73699825 -1.58928744
|
|
Total 1.24274761 -0.93105976 -1.00388410
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79148779
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.99032932
|
|
One electron energy -820.47022101
|
|
Two electron energy 311.81717442
|
|
Virial quotient -1.00272905
|
|
Correlation energy -1.00388410
|
|
!RSPT2 STATE 1.1 Energy -295.795371883106
|
|
|
|
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> -295.604744069493
|
|
|
|
Correlation energy -1.01067228
|
|
!RSPT3 STATE 1.1 Energy -295.802160066635
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 569.26 540.68 3.48 24.95 0.01
|
|
REAL TIME * 578.95 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: 4 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.62017083
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.45D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17616
|
|
Number of singly external configurations: 24148670
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25987076
|
|
Total number of uncontracted configurations: 3899236061
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34622022
|
|
Zeroth-order valence energy: -22.20337357
|
|
Zeroth-order total energy: -157.69191908
|
|
First-order energy: -136.92825175
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.95 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.09733511 -0.02920053 -294.64937137 -0.02920053 -0.96241407 0.97D-01 0.17D+00 5.18
|
|
2 1 1 1.26876393 -1.04111004 -295.66128087 -1.01190950 0.00234930 0.40D-03 0.14D-03 21.42
|
|
3 1 1 1.26817570 -1.04200595 -295.66217679 -0.00089592 -0.00091226 0.78D-05 0.49D-06 37.72
|
|
4 1 1 1.26824632 -1.04203745 -295.66220829 -0.00003150 0.00002430 0.17D-06 0.93D-08 53.94
|
|
5 1 1 1.26825699 -1.04204085 -295.66221168 -0.00000340 -0.00000965 0.86D-08 0.12D-09 70.15
|
|
6 1 1 1.26825712 -1.04204089 -295.66221172 -0.00000004 0.00000049 0.31D-09 0.52D-11 86.38
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.26825712 -0.96156375 -295.58173459
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00398609 0.00227470
|
|
Space S -0.21392593 0.09573775
|
|
Space P -0.74365173 0.17024467
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.7%
|
|
S 13.6% 22.2%
|
|
P 0.2% 57.2% 0.3%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 86.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00227470 gnorms= 0.09573775 gnormp= 0.17024467 gnorm= 1.26825712
|
|
ecorri= -0.00398609 ecorrs= -0.21392593 ecorrp= -0.74365173 ecorr= -1.04204089
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222/2022/ 0.8240349
|
|
22222022222222/2/0 -0.3093393
|
|
22222/222\222202// -0.1912987
|
|
22222/22/222220220 0.1865577
|
|
222/20222/22220222 -0.1606010
|
|
222222222222/0022/ -0.1102402
|
|
2222222222222/02/0 0.0883263
|
|
22222/222\22//0222 -0.0867434
|
|
222220222222///22\ 0.0790728
|
|
22222/222\222//2/\ -0.0779432
|
|
22222022//2222\22/ 0.0741886
|
|
222/2/2222222/022\ -0.0650326
|
|
2222//222222/2022\ -0.0629428
|
|
2222/0222\22/2/222 -0.0626674
|
|
2222//222222/\\22/ 0.0614250
|
|
2222/\222222//\22/ 0.0560305
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00227470 -0.00398609 1.03340126
|
|
Singles 0.09573775 -0.21392575 -0.46366031
|
|
Pairs 0.17024467 -0.74365171 -1.61178184
|
|
Total 1.26825712 -0.96156355 -1.04204089
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.62017083
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.96682201
|
|
One electron energy -820.57642222
|
|
Two electron energy 312.05653579
|
|
Virial quotient -1.00235752
|
|
Correlation energy -1.04204089
|
|
!RSPT2 STATE 1.4 Energy -295.662211722599
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.4|H|1.4> -295.427541313383
|
|
|
|
Correlation energy -1.02395331
|
|
!RSPT3 STATE 1.4 Energy -295.644124144381
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1436.71 867.45 540.68 3.48 24.95 0.01
|
|
REAL TIME * 1456.05 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 -294.79148779
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.68D-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= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34622022
|
|
Zeroth-order valence energy: -15.98284607
|
|
Zeroth-order total energy: -151.47139158
|
|
First-order energy: -143.32009620
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.72 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 1.06933588 -0.02080076 -294.81228855 -0.02080076 -0.92115018 0.69D-01 0.17D+00 3.61
|
|
2 1 1 1.23636597 -0.99447660 -295.78596438 -0.97367583 0.00041619 0.13D-03 0.13D-03 12.42
|
|
3 1 1 1.23670840 -0.99532072 -295.78680851 -0.00084413 -0.00063797 0.16D-05 0.28D-06 21.25
|
|
4 1 1 1.23675452 -0.99533883 -295.78682662 -0.00001811 -0.00000001 0.11D-07 0.42D-08 30.04
|
|
5 1 1 1.23675528 -0.99533909 -295.78682688 -0.00000026 -0.00000384 0.14D-09 0.29D-10 38.79
|
|
6 1 1 1.23675551 -0.99533916 -295.78682695 -0.00000007 -0.00000000 0.18D-11 0.42D-12 47.56
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23675551 -0.92431251 -295.71580029
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00381384 0.00164595
|
|
Space S -0.18501525 0.06943042
|
|
Space P -0.73548341 0.16567914
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 16.5% 14.7%
|
|
P 0.3% 59.8% 0.5%
|
|
|
|
Initialization: 2.5%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 47.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00164595 gnorms= 0.06943042 gnormp= 0.16567914 gnorm= 1.23675551
|
|
ecorri= -0.00381384 ecorrs= -0.18501525 ecorrp= -0.73548341 ecorr= -0.99533916
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9224780
|
|
22222/222\222/022\ 0.1919668
|
|
222220222022220222 -0.1757842
|
|
222222222222200220 -0.1325030
|
|
2222/0222\2222/22\ 0.1299838
|
|
2222/\2222222/\220 0.0841908
|
|
2222//2222222\\220 0.0819348
|
|
22222/222/222\022\ -0.0556623
|
|
222220222222200222 -0.0544080
|
|
|
|
|
|
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 0.00164595 -0.00381384 0.98712530
|
|
Singles 0.06943042 -0.18501523 -0.39846462
|
|
Pairs 0.16567914 -0.73548339 -1.58399984
|
|
Total 1.23675551 -0.92431246 -0.99533916
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79148779
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.97945808
|
|
One electron energy -820.45679733
|
|
Two electron energy 311.81229568
|
|
Virial quotient -1.00273703
|
|
Correlation energy -0.99533916
|
|
!RSPT2 STATE 1.1 Energy -295.786826947074
|
|
|
|
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> -295.608952860579
|
|
|
|
Correlation energy -1.01100442
|
|
!RSPT3 STATE 1.1 Energy -295.802492205539
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1958.92 522.21 867.45 540.68 3.48 24.95 0.01
|
|
REAL TIME * 1983.68 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: 4 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.62017083
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.45D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17616
|
|
Number of singly external configurations: 24148670
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25987076
|
|
Total number of uncontracted configurations: 3899236061
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34622022
|
|
Zeroth-order valence energy: -15.15439727
|
|
Zeroth-order total energy: -150.64294279
|
|
First-order energy: -143.97722805
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.92 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.08029958 -0.02408987 -294.64426071 -0.02408987 -0.94237577 0.80D-01 0.17D+00 5.21
|
|
2 1 1 1.24874704 -1.01529892 -295.63546976 -0.99120905 0.00196652 0.24D-03 0.11D-03 21.40
|
|
3 1 1 1.24786762 -1.01588161 -295.63605244 -0.00058269 -0.00070527 0.27D-05 0.32D-06 37.57
|
|
4 1 1 1.24793710 -1.01590832 -295.63607916 -0.00002671 0.00001399 0.33D-07 0.44D-08 53.77
|
|
5 1 1 1.24793925 -1.01590904 -295.63607987 -0.00000071 -0.00000526 0.64D-09 0.43D-10 69.90
|
|
6 1 1 1.24793961 -1.01590914 -295.63607998 -0.00000011 0.00000017 0.14D-10 0.70D-12 86.06
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24793961 -0.94152726 -295.56169809
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00357850 0.00174944
|
|
Space S -0.19965287 0.07913123
|
|
Space P -0.73829590 0.16705895
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 13.6% 22.1%
|
|
P 0.2% 57.3% 0.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 86.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00174944 gnorms= 0.07913123 gnormp= 0.16705895 gnorm= 1.24793961
|
|
ecorri= -0.00357850 ecorrs= -0.19965287 ecorrp= -0.73829590 ecorr= -1.01590914
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222/2022/ 0.8240349
|
|
22222022222222/2/0 -0.3093393
|
|
22222/222\222202// -0.1912987
|
|
22222/22/222220220 0.1865577
|
|
222/20222/22220222 -0.1606010
|
|
222222222222/0022/ -0.1102402
|
|
2222222222222/02/0 0.0883263
|
|
22222/222\22//0222 -0.0867434
|
|
222220222222///22\ 0.0790728
|
|
22222/222\222//2/\ -0.0779432
|
|
22222022//2222\22/ 0.0741886
|
|
222/2/2222222/022\ -0.0650326
|
|
2222//222222/2022\ -0.0629428
|
|
2222/0222\22/2/222 -0.0626674
|
|
2222//222222/\\22/ 0.0614250
|
|
2222/\222222//\22/ 0.0560305
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00174944 -0.00357850 1.00818666
|
|
Singles 0.07913123 -0.19965281 -0.43085135
|
|
Pairs 0.16705895 -0.73829588 -1.59324446
|
|
Total 1.24793961 -0.94152719 -1.01590914
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.62017083
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.97252167
|
|
One electron energy -820.63428432
|
|
Two electron energy 312.14052963
|
|
Virial quotient -1.00224956
|
|
Correlation energy -1.01590914
|
|
!RSPT2 STATE 1.4 Energy -295.636079977865
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.4|H|1.4> -295.440483693125
|
|
|
|
Correlation energy -1.02370089
|
|
!RSPT3 STATE 1.4 Energy -295.643871726489
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2801.83 842.90 522.21 867.45 540.68 3.48 24.95 0.01
|
|
REAL TIME * 2836.06 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.643871726489
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.64387173 -295.80249221 -295.64412414 -295.80216007 -294.62017083
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|