1306 lines
54 KiB
Plaintext
1306 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1196025/molpro.wgQitf5UEC/
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Global scratch directory : /state/partition1/1196025/molpro.wgQitf5UEC/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196025/molpro.wgQitf5UEC/
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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,1B1g calculation
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memory,2000,m
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file,2,tetra_sa2cas10_avtz_b1g.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,42,4,0
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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,42,4,0}
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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,42,4,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B1g calculation
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64 bit serial version DATE: 22-Jan-22 TIME: 21:55:04
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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_b1g.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) = -294.79077758 -294.59212243
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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 * 0.45 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: 9.07 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.81 SEC, REAL TIME: 3.42 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 * 24.99 24.86 0.01
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REAL TIME * 28.67 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=4
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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 10 49 0 -294.69145001 -294.69145001 -0.00000000 0.00003061 0.00000001 0.00000003 0.86E-08 2.08
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.74E-08)
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Final energy: -294.69145001
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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 1.00039
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3.1 2.00000 0.00000 1 2 s 0.41528 3 2 s 0.74279
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4.1 2.00000 0.00000 1 2 s 0.64493 3 1 pz 0.60141 7 1 s 0.37374
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5.1 2.00000 0.00000 1 1 pz 0.64223 3 1 py 0.32558 3 1 pz -0.42180 7 1 s 0.71260
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7 3 s -0.37798
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6.1 1.00000 0.00000 3 2 s 0.47281 3 1 py 0.55213 3 1 pz 0.55122
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1.2 1.00000 0.00000 1 1 px 0.45527 3 1 px 0.67855
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2.2 1.00000 0.00000 1 1 px 0.89682 3 1 px -0.72347
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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 0.26504 3 2 s 0.85423 3 1 pz -0.29665
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3.3 2.00000 0.00000 1 1 py 0.56078 3 1 py -0.37271 3 1 pz 0.73605
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4.3 1.00000 0.00000 3 2 s 0.32153 3 1 py 0.75746 3 1 pz 0.43083
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1.4 1.00000 0.00000 3 1 px 0.87648
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1.5 2.00000 0.00000 3 1 s 0.99920
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2.5 2.00000 0.00000 1 1 s 1.00081
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3.5 2.00000 0.00000 1 2 s 0.68808 3 2 s 0.62410
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4.5 2.00000 0.00000 1 2 s 0.26772 1 1 pz 0.65150 3 2 s -0.38715 7 1 s 0.78501
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7 3 s -0.44792
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5.5 1.00000 0.00000 1 2 s -0.40438 1 1 pz 0.28054 3 2 s 0.55110 3 4 s 0.32161
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3 5 s 0.56665 3 1 py 0.72211
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1.6 1.00000 0.00000 1 1 px 0.68555 3 1 px 0.58043
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2.6 1.00000 0.00000 1 1 px -0.76594 3 1 px 1.07023
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1.7 2.00000 0.00000 3 1 s 0.99838
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2.7 2.00000 0.00000 1 1 py 0.56717 3 2 s 0.74843 3 1 pz 0.28301 3 1 py -0.29691
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3 3 pz -0.28070
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3.7 1.00000 0.00000 1 1 py -0.41662 3 2 s 0.47955 3 5 s 0.34451 3 1 py 0.84548
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1.8 1.00000 0.00000 3 1 px 1.04419
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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 0.92304189
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2 20 2 0 2 20 2 2 -0.17701616
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2 22 2 2 2 00 2 0 -0.13195835
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2 2a 2 b 2 a0 2 b 0.11210459
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2 2b 2 a 2 b0 2 a 0.11210459
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2 2a 2 b 2 b0 2 a -0.08023475
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2 2b 2 a 2 a0 2 b -0.08023475
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2 b0 2 a 2 2b 2 a 0.07572843
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2 a0 2 b 2 2a 2 b 0.07572843
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2 ba 2 2 2 ab 2 0 -0.06608148
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2 ab 2 2 2 ba 2 0 -0.06608148
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2 20 2 2 2 00 2 2 -0.05605602
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2 a0 2 b 2 2b 2 a -0.05419789
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2 b0 2 a 2 2a 2 b -0.05419789
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Energy: -294.79077758
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CI Coefficients of symmetry 4
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=============================
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2 20 2 2 a 20 2 b 0.58748442
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2 20 2 2 b 20 2 a -0.58748442
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2 2a 2 b 2 20 a b -0.15663495
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2 2b 2 a 2 20 b a -0.15663495
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a 20 2 b 2 20 2 2 -0.15269416
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b 20 2 a 2 20 2 2 0.15269416
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2 20 2 2 2 b0 a 2 0.13378997
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2 20 2 2 2 a0 b 2 -0.13378997
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2 2b 2 b 2 20 a a 0.07840761
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2 2a 2 a 2 20 b b 0.07840761
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2 2b 2 a 2 20 a b 0.07822734
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2 2a 2 b 2 20 b a 0.07822734
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2 20 2 2 2 2b a 0 -0.07822704
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2 20 2 2 2 2a b 0 0.07822704
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2 20 a b 2 2a 2 b -0.07802838
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2 20 b a 2 2b 2 a -0.07802838
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2 2b a 2 2 20 2 0 0.07351965
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2 2a b 2 2 20 2 0 -0.07351965
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2 22 2 2 a 00 2 b -0.06964277
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2 22 2 2 b 00 2 a 0.06964277
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2 bb 2 2 a 20 2 a 0.05726444
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|
2 aa 2 2 b 20 2 b 0.05726444
|
|
2 20 2 2 a bb 2 a -0.05296829
|
|
2 20 2 2 b aa 2 b -0.05296829
|
|
|
|
Energy: -294.59212243
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.790777583792
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.30286747
|
|
One electron energy -820.83064250
|
|
Two electron energy 313.18219021
|
|
Virial ratio 2.00165785
|
|
|
|
!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 -294.592122427421
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.40399110
|
|
One electron energy -821.17070632
|
|
Two electron energy 313.72090919
|
|
Virial ratio 2.00063902
|
|
|
|
!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 -15.64266 3 1 s 0.99925
|
|
2.1 2.00000 -11.33200 1 1 s 1.00039
|
|
3.1 2.00000 -1.42516 1 2 s 0.41528 3 2 s 0.74279
|
|
4.1 2.00000 -0.94088 1 2 s 0.64493 3 1 pz 0.60141 7 1 s 0.37374
|
|
5.1 2.00000 -0.65924 1 1 pz 0.64223 3 1 py 0.32558 3 1 pz -0.42180 7 1 s 0.71260
|
|
7 3 s -0.37798
|
|
6.1 1.96788 -0.60316 3 2 s 0.47281 3 1 py 0.55213 3 1 pz 0.55122
|
|
1.2 1.94798 -0.63513 1 1 px 0.43939 3 1 px 0.69120
|
|
2.2 0.15115 0.10258 1 1 px 0.90470 3 1 px -0.71139
|
|
1.3 2.00000 -15.64270 3 1 s 0.99928
|
|
2.3 2.00000 -1.31096 1 1 py 0.26504 3 2 s 0.85423 3 1 pz -0.29665
|
|
3.3 2.00000 -0.78003 1 1 py 0.56078 3 1 py -0.37271 3 1 pz 0.73605
|
|
4.3 1.97962 -0.56100 3 2 s 0.32153 3 1 py 0.75746 3 1 pz 0.43083
|
|
1.4 1.83913 -0.48173 3 1 px 0.87648
|
|
1.5 2.00000 -15.64184 3 1 s 0.99920
|
|
2.5 2.00000 -11.33203 1 1 s 1.00081
|
|
3.5 2.00000 -1.17907 1 2 s 0.68808 3 2 s 0.62410
|
|
4.5 2.00000 -0.69182 1 2 s 0.26772 1 1 pz 0.65150 3 2 s -0.38715 7 1 s 0.78501
|
|
7 3 s -0.44792
|
|
5.5 1.62184 -0.46811 1 2 s -0.40438 1 1 pz 0.28054 3 2 s 0.55110 3 4 s 0.32161
|
|
3 5 s 0.56665 3 1 py 0.72211
|
|
1.6 1.88463 -0.42867 1 1 px 0.68505 3 1 px 0.58114
|
|
2.6 0.07971 0.31036 1 1 px -0.76640 3 1 px 1.06985
|
|
1.7 2.00000 -15.64186 3 1 s 0.99838
|
|
2.7 2.00000 -1.00744 1 1 py 0.56717 3 2 s 0.74843 3 1 pz 0.28301 3 1 py -0.29691
|
|
3 3 pz -0.28070
|
|
3.7 1.92039 -0.39148 1 1 py -0.41662 3 2 s 0.47955 3 5 s 0.34451 3 1 py 0.84548
|
|
1.8 0.60766 -0.04800 3 1 px 1.04419
|
|
|
|
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 0.92285479
|
|
2 20 2 0 2 20 2 2 -0.17663750
|
|
2 22 2 2 2 00 2 0 -0.13195834
|
|
2 2a 2 b 2 a0 2 b 0.11223689
|
|
2 2b 2 a 2 b0 2 a 0.11223689
|
|
2 2a 2 b 2 b0 2 a -0.08027145
|
|
2 2b 2 a 2 a0 2 b -0.08027145
|
|
2 b0 2 a 2 2b 2 a 0.07562324
|
|
2 a0 2 b 2 2a 2 b 0.07562324
|
|
2 ba 2 2 2 ab 2 0 -0.06576629
|
|
2 ab 2 2 2 ba 2 0 -0.06576629
|
|
2 20 2 2 2 00 2 2 -0.05633807
|
|
2 a0 2 b 2 2b 2 a -0.05417236
|
|
2 b0 2 a 2 2a 2 b -0.05417236
|
|
|
|
Energy: -294.79077758
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2 20 2 2 a 20 2 b 0.58684606
|
|
2 20 2 2 b 20 2 a -0.58684606
|
|
2 2a 2 b 2 20 a b -0.15716896
|
|
2 2b 2 a 2 20 b a -0.15716896
|
|
a 20 2 b 2 20 2 2 -0.15226256
|
|
b 20 2 a 2 20 2 2 0.15226256
|
|
2 20 2 2 2 b0 a 2 0.13377322
|
|
2 20 2 2 2 a0 b 2 -0.13377322
|
|
2 20 2 2 2 2b a 0 -0.07893777
|
|
2 20 2 2 2 2a b 0 0.07893777
|
|
2 2b 2 b 2 20 a a 0.07871906
|
|
2 2a 2 a 2 20 b b 0.07871906
|
|
2 2b 2 a 2 20 a b 0.07844989
|
|
2 2a 2 b 2 20 b a 0.07844989
|
|
2 20 a b 2 2a 2 b -0.07802862
|
|
2 20 b a 2 2b 2 a -0.07802862
|
|
2 2b a 2 2 20 2 0 0.07355843
|
|
2 2a b 2 2 20 2 0 -0.07355843
|
|
2 22 2 2 a 00 2 b -0.06964277
|
|
2 22 2 2 b 00 2 a 0.06964277
|
|
2 bb 2 2 a 20 2 a 0.05726779
|
|
2 aa 2 2 b 20 2 b 0.05726779
|
|
2 20 2 2 a bb 2 a -0.05282805
|
|
2 20 2 2 b aa 2 b -0.05282805
|
|
2 ba 2 2 a 20 2 b -0.05252568
|
|
2 ab 2 2 b 20 2 a -0.05252568
|
|
|
|
Energy: -294.59212243
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 28.45 3.45 24.86 0.01
|
|
REAL TIME * 32.54 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 -294.79077758
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.60D-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= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34630755
|
|
Zeroth-order valence energy: -23.33008340
|
|
Zeroth-order total energy: -158.81871624
|
|
First-order energy: -135.97206134
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.69 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 1.07421443 -0.02226433 -294.81304191 -0.02226433 -0.92825585 0.74D-01 0.17D+00 4.97
|
|
2 1 1 1.24260016 -1.00371696 -295.79449455 -0.98145263 0.00029018 0.14D-03 0.14D-03 13.77
|
|
3 1 1 1.24292047 -1.00457482 -295.79535240 -0.00085786 -0.00066271 0.18D-05 0.29D-06 22.66
|
|
4 1 1 1.24296417 -1.00459250 -295.79537009 -0.00001768 -0.00000085 0.14D-07 0.50D-08 31.57
|
|
5 1 1 1.24296537 -1.00459290 -295.79537049 -0.00000040 -0.00000414 0.19D-09 0.35D-10 40.46
|
|
6 1 1 1.24296561 -1.00459297 -295.79537056 -0.00000007 -0.00000001 0.27D-11 0.56D-12 49.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24296561 -0.93170329 -295.72248087
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00406550 0.00183187
|
|
Space S -0.19041348 0.07443215
|
|
Space P -0.73722431 0.16670159
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.9%
|
|
S 16.1% 14.3%
|
|
P 0.3% 58.1% 0.5%
|
|
|
|
Initialization: 5.3%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 49.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00183187 gnorms= 0.07443215 gnormp= 0.16670159 gnorm= 1.24296561
|
|
ecorri= -0.00406550 ecorrs= -0.19041348 ecorrp= -0.73722431 ecorr= -1.00459297
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9228547
|
|
22222/222\222/022\ 0.1925088
|
|
222220222022220222 -0.1766372
|
|
222222222222200220 -0.1319586
|
|
2222/0222\2222/22\ 0.1297960
|
|
2222/\2222222/\220 0.0840601
|
|
2222//2222222\\220 0.0822236
|
|
222220222222200222 -0.0563371
|
|
22222/222/222\022\ -0.0553652
|
|
|
|
|
|
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 0.00183187 -0.00406550 0.99582581
|
|
Singles 0.07443215 -0.19041345 -0.41062005
|
|
Pairs 0.16670159 -0.73722429 -1.58979873
|
|
Total 1.24296561 -0.93170324 -1.00459297
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79077758
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.98359421
|
|
One electron energy -820.47487928
|
|
Two electron energy 311.82183401
|
|
Virial quotient -1.00275194
|
|
Correlation energy -1.00459297
|
|
!RSPT2 STATE 1.1 Energy -295.795370557546
|
|
|
|
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> -295.604382090757
|
|
|
|
Correlation energy -1.01128241
|
|
!RSPT3 STATE 1.1 Energy -295.802059992387
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 579.34 550.89 3.45 24.86 0.01
|
|
REAL TIME * 589.13 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 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 -294.59212243
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11048
|
|
Number of singly external configurations: 13303514
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15135352
|
|
Total number of uncontracted configurations: 2002837111
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34630755
|
|
Zeroth-order valence energy: -22.22110920
|
|
Zeroth-order total energy: -157.70974205
|
|
First-order energy: -136.88238038
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.68 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 1.09680014 -0.02904004 -294.62116247 -0.02904004 -0.96357644 0.97D-01 0.17D+00 3.72
|
|
2 1 1 1.26926697 -1.04317654 -295.63529897 -1.01413650 0.00212525 0.34D-03 0.15D-03 12.62
|
|
3 1 1 1.26860254 -1.04400444 -295.63612687 -0.00082790 -0.00085883 0.55D-05 0.44D-06 21.53
|
|
4 1 1 1.26867566 -1.04403512 -295.63615755 -0.00003068 0.00002028 0.10D-06 0.83D-08 30.47
|
|
5 1 1 1.26868189 -1.04403713 -295.63615956 -0.00000201 -0.00000808 0.35D-08 0.82D-10 39.41
|
|
6 1 1 1.26868215 -1.04403721 -295.63615963 -0.00000008 0.00000036 0.12D-09 0.21D-11 48.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.26868215 -0.96343256 -295.55555499
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00454719 0.00278624
|
|
Space S -0.21380463 0.09528760
|
|
Space P -0.74508074 0.17060831
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 16.4% 14.7%
|
|
P 0.3% 59.8% 0.5%
|
|
|
|
Initialization: 2.3%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00278624 gnorms= 0.09528760 gnormp= 0.17060831 gnorm= 1.26868215
|
|
ecorri= -0.00454719 ecorrs= -0.21380463 ecorrp= -0.74508074 ecorr= -1.04403721
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222/2022\ 0.8299252
|
|
22222/222\222202/\ -0.2356187
|
|
222/20222\22220222 -0.2153316
|
|
2222202222222/02\2 -0.1891865
|
|
22222/222/222202\\ 0.1363465
|
|
22222022/\2222/22\ -0.1133219
|
|
22222022222222/2\0 0.1116329
|
|
22222/22\222220220 -0.1040275
|
|
2222//222222\2022\ 0.0991911
|
|
222222222222/0022\ -0.0984894
|
|
22222/222\222//2\\ 0.0845987
|
|
22222022//2222\22\ 0.0740209
|
|
222220222222/\/22\ 0.0716916
|
|
2222222222222/02\0 -0.0667304
|
|
222/2\2222222/022\ -0.0667107
|
|
2222//222222/\\22\ 0.0613349
|
|
2222/\222222//\22\ 0.0603429
|
|
222220222222//\22\ 0.0588274
|
|
2222/0222\22/2\222 -0.0572225
|
|
222/\022222222/22\ -0.0555331
|
|
22222/222\22/2\220 0.0544125
|
|
22222/222\22/\0222 -0.0507218
|
|
|
|
|
|
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 0.00278624 -0.00454719 1.03418180
|
|
Singles 0.09528760 -0.21380451 -0.46338465
|
|
Pairs 0.17060831 -0.74508072 -1.61483436
|
|
Total 1.26868215 -0.96343242 -1.04403721
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.59212243
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.97790592
|
|
One electron energy -820.53724702
|
|
Two electron energy 312.04341268
|
|
Virial quotient -1.00223154
|
|
Correlation energy -1.04403721
|
|
!RSPT2 STATE 1.4 Energy -295.636159632627
|
|
|
|
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> -295.401054255701
|
|
|
|
Correlation energy -1.02627733
|
|
!RSPT3 STATE 1.4 Energy -295.618399756902
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1112.75 533.41 550.89 3.45 24.86 0.01
|
|
REAL TIME * 1128.04 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 -294.79077758
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.60D-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= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34630755
|
|
Zeroth-order valence energy: -15.97555035
|
|
Zeroth-order total energy: -151.46418320
|
|
First-order energy: -143.32659439
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.76 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 1.06938087 -0.02081426 -294.81159185 -0.02081426 -0.92162413 0.69D-01 0.17D+00 3.74
|
|
2 1 1 1.23666380 -0.99526935 -295.78604694 -0.97445509 0.00030950 0.12D-03 0.13D-03 12.70
|
|
3 1 1 1.23695505 -0.99605970 -295.78683729 -0.00079035 -0.00060889 0.14D-05 0.25D-06 21.66
|
|
4 1 1 1.23699591 -0.99607587 -295.78685346 -0.00001617 -0.00000069 0.95D-08 0.39D-08 30.62
|
|
5 1 1 1.23699668 -0.99607614 -295.78685372 -0.00000026 -0.00000353 0.12D-09 0.26D-10 39.55
|
|
6 1 1 1.23699688 -0.99607620 -295.78685378 -0.00000006 -0.00000001 0.14D-11 0.37D-12 48.52
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23699688 -0.92497713 -295.71575472
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00394119 0.00170626
|
|
Space S -0.18531777 0.06953620
|
|
Space P -0.73571818 0.16575443
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 16.5% 14.8%
|
|
P 0.3% 59.6% 0.5%
|
|
|
|
Initialization: 2.5%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00170626 gnorms= 0.06953620 gnormp= 0.16575443 gnorm= 1.23699688
|
|
ecorri= -0.00394119 ecorrs= -0.18531777 ecorrp= -0.73571818 ecorr= -0.99607620
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9228547
|
|
22222/222\222/022\ 0.1925088
|
|
222220222022220222 -0.1766372
|
|
222222222222200220 -0.1319586
|
|
2222/0222\2222/22\ 0.1297960
|
|
2222/\2222222/\220 0.0840601
|
|
2222//2222222\\220 0.0822236
|
|
222220222222200222 -0.0563371
|
|
22222/222/222\022\ -0.0553652
|
|
|
|
|
|
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 0.00170626 -0.00394119 0.98758790
|
|
Singles 0.06953620 -0.18531775 -0.39912469
|
|
Pairs 0.16575443 -0.73571816 -1.58453940
|
|
Total 1.23699688 -0.92497709 -0.99607620
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79077758
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.97229884
|
|
One electron energy -820.46333186
|
|
Two electron energy 311.81880338
|
|
Virial quotient -1.00276146
|
|
Correlation energy -0.99607620
|
|
!RSPT2 STATE 1.1 Energy -295.786853780254
|
|
|
|
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> -295.608600473376
|
|
|
|
Correlation energy -1.01164435
|
|
!RSPT3 STATE 1.1 Energy -295.802421936217
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1647.13 534.38 533.41 550.89 3.45 24.86 0.01
|
|
REAL TIME * 1668.05 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: 4 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 -294.59212243
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11048
|
|
Number of singly external configurations: 13303514
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15135352
|
|
Total number of uncontracted configurations: 2002837111
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34630755
|
|
Zeroth-order valence energy: -15.17663017
|
|
Zeroth-order total energy: -150.66526301
|
|
First-order energy: -143.92685941
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.85 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 1.07984068 -0.02395220 -294.61607463 -0.02395220 -0.94312416 0.80D-01 0.17D+00 4.17
|
|
2 1 1 1.24894253 -1.01670249 -295.60882492 -0.99275029 0.00180325 0.21D-03 0.12D-03 13.11
|
|
3 1 1 1.24807762 -1.01726883 -295.60939126 -0.00056634 -0.00068088 0.24D-05 0.31D-06 22.03
|
|
4 1 1 1.24814558 -1.01729462 -295.60941705 -0.00002579 0.00001242 0.26D-07 0.47D-08 30.99
|
|
5 1 1 1.24814707 -1.01729513 -295.60941756 -0.00000051 -0.00000483 0.49D-09 0.36D-10 39.92
|
|
6 1 1 1.24814740 -1.01729523 -295.60941765 -0.00000010 0.00000014 0.10D-10 0.60D-12 48.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24814740 -0.94285101 -295.53497343
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00402443 0.00205727
|
|
Space S -0.19921921 0.07872915
|
|
Space P -0.73960736 0.16736099
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 16.4% 14.6%
|
|
P 0.3% 59.1% 0.5%
|
|
|
|
Initialization: 2.7%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00205727 gnorms= 0.07872915 gnormp= 0.16736099 gnorm= 1.24814740
|
|
ecorri= -0.00402443 ecorrs= -0.19921921 ecorrp= -0.73960736 ecorr= -1.01729523
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222/2022\ 0.8299252
|
|
22222/222\222202/\ -0.2356187
|
|
222/20222\22220222 -0.2153316
|
|
2222202222222/02\2 -0.1891865
|
|
22222/222/222202\\ 0.1363465
|
|
22222022/\2222/22\ -0.1133219
|
|
22222022222222/2\0 0.1116329
|
|
22222/22\222220220 -0.1040275
|
|
2222//222222\2022\ 0.0991911
|
|
222222222222/0022\ -0.0984894
|
|
22222/222\222//2\\ 0.0845987
|
|
22222022//2222\22\ 0.0740209
|
|
222220222222/\/22\ 0.0716916
|
|
2222222222222/02\0 -0.0667304
|
|
222/2\2222222/022\ -0.0667107
|
|
2222//222222/\\22\ 0.0613349
|
|
2222/\222222//\22\ 0.0603429
|
|
222220222222//\22\ 0.0588274
|
|
2222/0222\22/2\222 -0.0572225
|
|
222/\022222222/22\ -0.0555331
|
|
22222/222\22/2\220 0.0544125
|
|
22222/222\22/\0222 -0.0507218
|
|
|
|
|
|
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 0.00205727 -0.00402443 1.00861079
|
|
Singles 0.07872915 -0.19921917 -0.42989769
|
|
Pairs 0.16736099 -0.73960735 -1.59600833
|
|
Total 1.24814740 -0.94285095 -1.01729523
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.59212243
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.98507807
|
|
One electron energy -820.59083725
|
|
Two electron energy 312.12374489
|
|
Virial quotient -1.00211651
|
|
Correlation energy -1.01729523
|
|
!RSPT2 STATE 1.4 Energy -295.609417653231
|
|
|
|
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> -295.414021248454
|
|
|
|
Correlation energy -1.02585086
|
|
!RSPT3 STATE 1.4 Energy -295.617973283258
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2169.64 522.50 534.38 533.41 550.89 3.45 24.86 0.01
|
|
REAL TIME * 2196.14 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.617973283258
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.61797328 -295.80242194 -295.61839976 -295.80205999 -294.59212243
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|