1297 lines
54 KiB
Plaintext
1297 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1195998/molpro.psTeZ3dxvg/
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Global scratch directory : /state/partition2/1195998/molpro.psTeZ3dxvg/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1195998/molpro.psTeZ3dxvg/
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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 and triplet 1Au calculation
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memory,2000,m
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file,2,tetra_sa2cas10_avtz_3au.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,42,8,2
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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,42,8,2}
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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,42,8,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1Au calculation
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64 bit serial version DATE: 21-Jan-22 TIME: 22:40:38
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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_3au.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) = -294.78963690 -294.64061454
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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 * 0.17 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: 2.83 SEC, REAL TIME: 3.49 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 * 25.22 25.09 0.01
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REAL TIME * 28.65 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=8
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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 46 0 -294.71512572 -294.71512572 -0.00000000 0.00002902 0.00000001 0.00000002 0.19E-07 2.05
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.77E-08)
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Final energy: -294.71512572
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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 0.99930
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2.1 2.00000 0.00000 1 1 s 1.00031
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3.1 2.00000 0.00000 1 2 s 0.40630 3 2 s 0.75942
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4.1 2.00000 0.00000 1 2 s 0.62487 3 1 pz 0.64217 7 1 s 0.37398
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5.1 2.00000 0.00000 1 1 pz 0.63108 3 1 py 0.29869 3 1 pz -0.47285 7 1 s 0.71309
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7 3 s -0.36468
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6.1 1.00000 0.00000 3 2 s 0.47908 3 1 py 0.59546 3 1 pz 0.47390
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1.2 1.00000 0.00000 1 1 px 0.43236 3 1 px 0.69712
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2.2 1.00000 0.00000 1 1 px 0.85870 3 1 px -0.60074
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1.3 2.00000 0.00000 3 1 s 0.99933
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2.3 2.00000 0.00000 1 1 py 0.25696 3 2 s 0.87869 3 1 pz -0.25638
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3.3 2.00000 0.00000 1 1 py 0.50210 3 1 pz 0.82535
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4.3 1.00000 0.00000 3 2 s 0.25377 3 1 py 0.83467 3 1 pz 0.28539
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1.4 1.00000 0.00000 3 1 px 0.87862
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1.5 2.00000 0.00000 3 1 s 0.99926
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2.5 2.00000 0.00000 1 1 s 1.00072
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3.5 2.00000 0.00000 1 2 s 0.68983 3 2 s 0.61901
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4.5 2.00000 0.00000 1 1 pz 0.66319 3 2 s -0.34381 7 1 s 0.78480 7 3 s -0.44520
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5.5 1.00000 0.00000 1 2 s -0.41280 3 2 s 0.59322 3 4 s 0.32030 3 5 s 0.58463
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3 1 pz 0.25431 3 1 py 0.69426
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1.6 1.00000 0.00000 1 1 px 0.69044 3 1 px 0.57131
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2.6 1.00000 0.00000 1 1 px -0.78277 3 1 px 1.06286
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1.7 2.00000 0.00000 3 1 s 0.99844
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2.7 2.00000 0.00000 1 1 py 0.50324 3 2 s 0.80727 3 1 pz 0.30521 3 3 pz -0.28181
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3.7 1.00000 0.00000 1 1 py -0.46922 3 2 s 0.38927 3 5 s 0.28772 3 1 py 0.88851
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1.8 1.00000 0.00000 3 1 px 1.13726
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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 0.92199968
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2 20 2 0 2 20 2 2 -0.17226489
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2 22 2 2 2 00 2 0 -0.13994020
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2 2b 2 a 2 b0 2 a 0.11218725
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2 2a 2 b 2 a0 2 b 0.11218725
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2 2b 2 a 2 a0 2 b -0.08124836
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2 2a 2 b 2 b0 2 a -0.08124836
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2 b0 2 a 2 2b 2 a 0.07578935
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2 a0 2 b 2 2a 2 b 0.07578935
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2 ba 2 2 2 ab 2 0 -0.06620774
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2 ab 2 2 2 ba 2 0 -0.06620774
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2 b0 2 a 2 2a 2 b -0.05528481
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2 a0 2 b 2 2b 2 a -0.05528481
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Energy: -294.78963690
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CI Coefficients of symmetry 8
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=============================
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2 2a 2 2 2 20 a 0 0.87144056
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2 2a 2 2 a a0 2 b 0.17322309
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a 20 2 2 2 20 2 a 0.14730264
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2 2a 2 2 a b0 2 a -0.13668311
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2 20 a 2 2 2a 2 0 0.12795176
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2 2a 2 0 2 20 a 2 -0.11967651
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2 a0 2 2 2 20 a 2 -0.09908105
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2 2b 2 2 2 aa a 0 -0.09828134
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2 2a a b 2 20 2 a -0.08484244
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2 20 2 a 2 2a a b 0.08166136
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2 2a 2 2 2 ab a 0 0.06918699
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2 a2 2 2 2 20 a 0 0.06784367
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2 2a 2 2 2 00 a 2 -0.06763407
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2 2a a a 2 20 2 b 0.06267429
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2 aa 2 b 2 2a a b 0.06164508
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2 2b 2 2 a a0 2 a -0.06130728
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2 0a 2 2 2 20 a 2 -0.06074321
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2 20 2 a a 20 2 2 0.06007686
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2 22 2 a a 20 2 0 0.05861910
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2 2a 2 2 2 02 a 0 -0.05658979
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2 22 2 a 2 b0 a a -0.05632908
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a 2a 2 b 2 2a 2 0 0.05368021
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2 ba 2 a 2 2b a a 0.05292082
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Energy: -294.64061454
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|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.789636897320
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.47219547
|
|
One electron energy -820.99067363
|
|
Two electron energy 313.34336203
|
|
Virial ratio 2.00107800
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.8
|
|
=====================
|
|
!MCSCF STATE 1.8 Energy -294.640614539951
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.25883153
|
|
One electron energy -820.79716097
|
|
Two electron energy 313.29887172
|
|
Virial ratio 2.00129744
|
|
|
|
!MCSCF STATE 1.8 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 -15.65928 3 1 s 0.99930
|
|
2.1 2.00000 -11.31191 1 1 s 1.00031
|
|
3.1 2.00000 -1.43295 1 2 s 0.40630 3 2 s 0.75942
|
|
4.1 2.00000 -0.92913 1 2 s 0.62487 3 1 pz 0.64217 7 1 s 0.37398
|
|
5.1 2.00000 -0.64159 1 1 pz 0.63108 3 1 py 0.29869 3 1 pz -0.47285 7 1 s 0.71309
|
|
7 3 s -0.36468
|
|
6.1 1.98085 -0.64165 3 2 s 0.47908 3 1 py 0.59546 3 1 pz 0.47390
|
|
1.2 1.94532 -0.63765 1 1 px 0.42537 3 1 px 0.70198
|
|
2.2 0.53094 0.02428 1 1 px 0.86218 3 1 px -0.59506
|
|
1.3 2.00000 -15.65931 3 1 s 0.99933
|
|
2.3 2.00000 -1.32887 1 1 py 0.25696 3 2 s 0.87869 3 1 pz -0.25638
|
|
3.3 2.00000 -0.76443 1 1 py 0.50210 3 1 pz 0.82535
|
|
4.3 1.97908 -0.57569 3 2 s 0.25377 3 1 py 0.83467 3 1 pz 0.28539
|
|
1.4 1.88246 -0.49433 3 1 px 0.87862
|
|
1.5 2.00000 -15.65840 3 1 s 0.99926
|
|
2.5 2.00000 -11.31192 1 1 s 1.00072
|
|
3.5 2.00000 -1.18083 1 2 s 0.68983 3 2 s 0.61901
|
|
4.5 2.00000 -0.68246 1 1 pz 0.66319 3 2 s -0.34381 7 1 s 0.78480 7 3 s -0.44520
|
|
5.5 1.95997 -0.51008 1 2 s -0.41280 3 2 s 0.59322 3 4 s 0.32030 3 5 s 0.58463
|
|
3 1 pz 0.25431 3 1 py 0.69426
|
|
1.6 1.88416 -0.42174 1 1 px 0.69624 3 1 px 0.56340
|
|
2.6 0.07639 0.30794 1 1 px -0.77762 3 1 px 1.06708
|
|
1.7 2.00000 -15.65840 3 1 s 0.99844
|
|
2.7 2.00000 -1.01771 1 1 py 0.50324 3 2 s 0.80727 3 1 pz 0.30521 3 3 pz -0.28181
|
|
3.7 1.56924 -0.35340 1 1 py -0.46922 3 2 s 0.38927 3 5 s 0.28772 3 1 py 0.88851
|
|
1.8 0.19160 0.02834 3 1 px 1.13726
|
|
|
|
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 0.92180521
|
|
2 20 2 0 2 20 2 2 -0.17195404
|
|
2 22 2 2 2 00 2 0 -0.13994020
|
|
2 2b 2 a 2 b0 2 a 0.11232540
|
|
2 2a 2 b 2 a0 2 b 0.11232540
|
|
2 2b 2 a 2 a0 2 b -0.08127876
|
|
2 2a 2 b 2 b0 2 a -0.08127876
|
|
2 b0 2 a 2 2b 2 a 0.07569202
|
|
2 a0 2 b 2 2a 2 b 0.07569202
|
|
2 ba 2 2 2 ab 2 0 -0.06632419
|
|
2 ab 2 2 2 ba 2 0 -0.06632419
|
|
2 b0 2 a 2 2a 2 b -0.05526615
|
|
2 a0 2 b 2 2b 2 a -0.05526615
|
|
|
|
Energy: -294.78963690
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
2 2a 2 2 2 20 a 0 0.87147591
|
|
2 2a 2 2 a a0 2 b 0.17374114
|
|
a 20 2 2 2 20 2 a 0.14690707
|
|
2 2a 2 2 a b0 2 a -0.13700881
|
|
2 20 a 2 2 2a 2 0 0.12760512
|
|
2 2a 2 0 2 20 a 2 -0.11963030
|
|
2 a0 2 2 2 20 a 2 -0.09867493
|
|
2 2b 2 2 2 aa a 0 -0.09861998
|
|
2 2a a b 2 20 2 a -0.08489532
|
|
2 20 2 a 2 2a a b 0.08120964
|
|
2 2a 2 2 2 ab a 0 0.07602484
|
|
2 2a 2 2 2 00 a 2 -0.06759262
|
|
2 2a a a 2 20 2 b 0.06258496
|
|
2 aa 2 b 2 2a a b 0.06156334
|
|
2 2b 2 2 a a0 2 a -0.06152894
|
|
2 0a 2 2 2 20 a 2 -0.06150634
|
|
2 a2 2 2 2 20 a 0 0.06115035
|
|
2 20 2 a a 20 2 2 0.05986192
|
|
2 22 2 a a 20 2 0 0.05863744
|
|
2 22 2 a 2 b0 a a -0.05635702
|
|
2 2a 2 2 2 02 a 0 -0.05618971
|
|
a 2a 2 b 2 2a 2 0 0.05365194
|
|
2 ba 2 a 2 2b a a 0.05320679
|
|
|
|
Energy: -294.64061454
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 28.70 3.48 25.09 0.01
|
|
REAL TIME * 32.51 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: 1.18 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 -294.78963690
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-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= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34714417
|
|
Zeroth-order valence energy: -23.23917560
|
|
Zeroth-order total energy: -158.72864506
|
|
First-order energy: -136.06099184
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.83 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 1.07552367 -0.02265710 -294.81229400 -0.02265710 -0.93132207 0.76D-01 0.17D+00 5.52
|
|
2 1 1 1.24364305 -1.00486170 -295.79449860 -0.98220460 0.00120171 0.18D-03 0.17D-03 14.41
|
|
3 1 1 1.24333111 -1.00568574 -295.79532264 -0.00082404 -0.00075349 0.26D-05 0.40D-06 23.26
|
|
4 1 1 1.24340776 -1.00571499 -295.79535189 -0.00002925 0.00000524 0.24D-07 0.79D-08 32.13
|
|
5 1 1 1.24340907 -1.00571545 -295.79535235 -0.00000046 -0.00000547 0.41D-09 0.66D-10 40.96
|
|
6 1 1 1.24340955 -1.00571559 -295.79535249 -0.00000014 0.00000002 0.67D-11 0.12D-11 49.81
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24340955 -0.93269273 -295.72232962
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00443391 0.00199946
|
|
Space S -0.19126880 0.07485744
|
|
Space P -0.73699001 0.16655265
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 16.1% 14.2%
|
|
P 0.3% 57.2% 0.5%
|
|
|
|
Initialization: 5.6%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 49.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00199946 gnorms= 0.07485744 gnormp= 0.16655265 gnorm= 1.24340955
|
|
ecorri= -0.00443391 ecorrs= -0.19126880 ecorrp= -0.73699001 ecorr= -1.00571559
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9218052
|
|
22222/222\222/022\ 0.1936040
|
|
222220222022220222 -0.1719538
|
|
222222222222200220 -0.1399407
|
|
2222/0222\2222/22\ 0.1309583
|
|
2222/\2222222/\220 0.0855547
|
|
2222//2222222\\220 0.0815684
|
|
22222/222/222\022\ -0.0537740
|
|
|
|
|
|
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 0.00199946 -0.00443391 0.99615341
|
|
Singles 0.07485744 -0.19126876 -0.41248738
|
|
Pairs 0.16655265 -0.73698999 -1.58938162
|
|
Total 1.24340955 -0.93269266 -1.00571559
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78963690
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.04079928
|
|
One electron energy -820.52115867
|
|
Two electron energy 311.86813147
|
|
Virial quotient -1.00255745
|
|
Correlation energy -1.00571559
|
|
!RSPT2 STATE 1.1 Energy -295.795352487931
|
|
|
|
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> -295.603444588572
|
|
|
|
Correlation energy -1.01189623
|
|
!RSPT3 STATE 1.1 Energy -295.801533124444
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 562.03 533.32 3.48 25.09 0.01
|
|
REAL TIME * 571.43 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: 8 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 -294.64061454
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.61D-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= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34714417
|
|
Zeroth-order valence energy: -22.55169318
|
|
Zeroth-order total energy: -158.04116264
|
|
First-order energy: -136.59945190
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.98 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.10392567 -0.03117770 -294.67179224 -0.03117770 -0.96858064 0.10D+00 0.17D+00 5.20
|
|
2 1 1 1.27414073 -1.05162336 -295.69223790 -1.02044566 0.00177225 0.35D-03 0.15D-03 21.48
|
|
3 1 1 1.27396090 -1.05262793 -295.69324247 -0.00100457 -0.00088165 0.47D-05 0.53D-06 37.76
|
|
4 1 1 1.27404979 -1.05266320 -295.69327774 -0.00003527 0.00001299 0.72D-07 0.96D-08 54.02
|
|
5 1 1 1.27405421 -1.05266464 -295.69327918 -0.00000145 -0.00000773 0.17D-08 0.11D-09 70.24
|
|
6 1 1 1.27405484 -1.05266483 -295.69327937 -0.00000018 0.00000018 0.48D-10 0.25D-11 86.41
|
|
7 1 1 1.27405495 -1.05266486 -295.69327940 -0.00000003 -0.00000011 0.17D-11 0.54D-13 102.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.27405495 -0.97044837 -295.61106291
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00501115 0.00303069
|
|
Space S -0.23186995 0.10267640
|
|
Space P -0.73356726 0.16834786
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 13.7% 22.3%
|
|
P 0.2% 57.7% 0.3%
|
|
|
|
Initialization: 1.5%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 102.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00303069 gnorms= 0.10267640 gnormp= 0.16834786 gnorm= 1.27405495
|
|
ecorri= -0.00501115 ecorrs= -0.23186995 ecorrp= -0.73356726 ecorr= -1.05266486
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2222222202/0 0.8714758
|
|
22222/222222//022\ 0.2006188
|
|
222/2022222222022/ 0.1469076
|
|
22222022/22222/220 0.1276050
|
|
22222/2220222202/2 -0.1196298
|
|
22222/2222222/\2/0 0.1008763
|
|
2222/02222222202/2 -0.0986751
|
|
22222/222222/\022/ -0.0968714
|
|
222220222/2222/2/\ 0.0937726
|
|
2222//222\2222/2/\ 0.0831665
|
|
22222/22/\2222022/ -0.0784245
|
|
22222/22//2222022\ 0.0722676
|
|
22222/2222222\/2/0 0.0722619
|
|
22222/2222222002/2 -0.0675929
|
|
22220/2222222202/2 -0.0615064
|
|
2222/22222222202/0 0.0611502
|
|
22222/222222\/022/ 0.0610414
|
|
2222/22222222\/2/0 0.0609282
|
|
222220222/22/20222 0.0598624
|
|
222222222/22/20220 0.0586376
|
|
22222/2222222022/0 -0.0561895
|
|
222/2/222\2222/220 0.0534354
|
|
222222222/222\02// -0.0522871
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00303069 -0.00501115 1.04179345
|
|
Singles 0.10267640 -0.23186995 -0.50302800
|
|
Pairs 0.16834786 -0.73356726 -1.59143031
|
|
Total 1.27405495 -0.97044837 -1.05266486
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.64061454
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.96218860
|
|
One electron energy -820.29686637
|
|
Two electron energy 311.74591227
|
|
Virial quotient -1.00247859
|
|
Correlation energy -1.05266486
|
|
!RSPT2 STATE 1.8 Energy -295.693279396404
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -295.450232594826
|
|
|
|
Correlation energy -1.03149790
|
|
!RSPT3 STATE 1.8 Energy -295.672112438652
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1440.76 878.74 533.32 3.48 25.09 0.01
|
|
REAL TIME * 1461.00 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 -294.78963690
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-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= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34714417
|
|
Zeroth-order valence energy: -15.88584723
|
|
Zeroth-order total energy: -151.37531669
|
|
First-order energy: -143.41432021
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.67 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 1.07035363 -0.02110609 -294.81074299 -0.02110609 -0.92440779 0.70D-01 0.17D+00 3.69
|
|
2 1 1 1.23752288 -0.99620472 -295.78584162 -0.97509863 0.00112299 0.15D-03 0.15D-03 12.55
|
|
3 1 1 1.23718561 -0.99694248 -295.78657938 -0.00073776 -0.00068690 0.20D-05 0.33D-06 21.33
|
|
4 1 1 1.23725552 -0.99696867 -295.78660556 -0.00002618 0.00000413 0.15D-07 0.61D-08 30.10
|
|
5 1 1 1.23725634 -0.99696896 -295.78660586 -0.00000030 -0.00000457 0.23D-09 0.45D-10 38.85
|
|
6 1 1 1.23725672 -0.99696907 -295.78660597 -0.00000011 0.00000000 0.31D-11 0.74D-12 47.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23725672 -0.92579206 -295.71542895
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00429472 0.00185947
|
|
Space S -0.18600591 0.06979068
|
|
Space P -0.73549143 0.16560657
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.5%
|
|
S 16.6% 14.7%
|
|
P 0.3% 59.6% 0.5%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 47.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00185947 gnorms= 0.06979068 gnormp= 0.16560657 gnorm= 1.23725672
|
|
ecorri= -0.00429472 ecorrs= -0.18600591 ecorrp= -0.73549143 ecorr= -0.99696907
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9218052
|
|
22222/222\222/022\ 0.1936040
|
|
222220222022220222 -0.1719538
|
|
222222222222200220 -0.1399407
|
|
2222/0222\2222/22\ 0.1309583
|
|
2222/\2222222/\220 0.0855547
|
|
2222//2222222\\220 0.0815684
|
|
22222/222/222\022\ -0.0537740
|
|
|
|
|
|
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 0.00185947 -0.00429472 0.98771921
|
|
Singles 0.06979068 -0.18600588 -0.40061291
|
|
Pairs 0.16560657 -0.73549141 -1.58407537
|
|
Total 1.23725672 -0.92579201 -0.99696907
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78963690
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.04245466
|
|
One electron energy -820.52769117
|
|
Two electron energy 311.88341049
|
|
Virial quotient -1.00252218
|
|
Correlation energy -0.99696907
|
|
!RSPT2 STATE 1.1 Energy -295.786605970841
|
|
|
|
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> -295.607774466397
|
|
|
|
Correlation energy -1.01224618
|
|
!RSPT3 STATE 1.1 Energy -295.801883081455
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1971.00 530.24 878.74 533.32 3.48 25.09 0.01
|
|
REAL TIME * 1996.62 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: 8 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 -294.64061454
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.61D-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= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34714417
|
|
Zeroth-order valence energy: -15.47823075
|
|
Zeroth-order total energy: -150.96770020
|
|
First-order energy: -143.67291434
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 1.04 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 1.08704916 -0.02611475 -294.66672929 -0.02611475 -0.94846976 0.87D-01 0.17D+00 5.11
|
|
2 1 1 1.25380915 -1.02543136 -295.66604590 -0.99931661 0.00150215 0.22D-03 0.13D-03 21.31
|
|
3 1 1 1.25346121 -1.02619009 -295.66680463 -0.00075873 -0.00071593 0.24D-05 0.33D-06 37.52
|
|
4 1 1 1.25353548 -1.02621801 -295.66683255 -0.00002793 0.00000764 0.24D-07 0.50D-08 53.73
|
|
5 1 1 1.25353682 -1.02621847 -295.66683301 -0.00000046 -0.00000509 0.39D-09 0.43D-10 69.88
|
|
6 1 1 1.25353721 -1.02621859 -295.66683313 -0.00000012 0.00000007 0.73D-11 0.68D-12 86.05
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25353721 -0.95015742 -295.59077196
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00449539 0.00226433
|
|
Space S -0.21733369 0.08621732
|
|
Space P -0.72832834 0.16505556
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.6%
|
|
S 13.6% 22.1%
|
|
P 0.2% 57.4% 0.3%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 86.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00226433 gnorms= 0.08621732 gnormp= 0.16505556 gnorm= 1.25353721
|
|
ecorri= -0.00449539 ecorrs= -0.21733369 ecorrp= -0.72832834 ecorr= -1.02621859
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2222222202/0 0.8714758
|
|
22222/222222//022\ 0.2006188
|
|
222/2022222222022/ 0.1469076
|
|
22222022/22222/220 0.1276050
|
|
22222/2220222202/2 -0.1196298
|
|
22222/2222222/\2/0 0.1008763
|
|
2222/02222222202/2 -0.0986751
|
|
22222/222222/\022/ -0.0968714
|
|
222220222/2222/2/\ 0.0937726
|
|
2222//222\2222/2/\ 0.0831665
|
|
22222/22/\2222022/ -0.0784245
|
|
22222/22//2222022\ 0.0722676
|
|
22222/2222222\/2/0 0.0722619
|
|
22222/2222222002/2 -0.0675929
|
|
22220/2222222202/2 -0.0615064
|
|
2222/22222222202/0 0.0611502
|
|
22222/222222\/022/ 0.0610414
|
|
2222/22222222\/2/0 0.0609282
|
|
222220222/22/20222 0.0598624
|
|
222222222/22/20220 0.0586376
|
|
22222/2222222022/0 -0.0561895
|
|
222/2/222\2222/220 0.0534354
|
|
222222222/222\02// -0.0522871
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00226433 -0.00449539 1.01650801
|
|
Singles 0.08621732 -0.21733365 -0.46946295
|
|
Pairs 0.16505556 -0.72832832 -1.57326365
|
|
Total 1.25353721 -0.95015736 -1.02621859
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.64061454
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.94823693
|
|
One electron energy -820.32963425
|
|
Two electron energy 311.80512642
|
|
Virial quotient -1.00243635
|
|
Correlation energy -1.02621859
|
|
!RSPT2 STATE 1.8 Energy -295.666833125319
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -295.463680421570
|
|
|
|
Correlation energy -1.03174368
|
|
!RSPT3 STATE 1.8 Energy -295.672358222755
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2814.96 843.96 530.24 878.74 533.32 3.48 25.09 0.01
|
|
REAL TIME * 2850.32 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.672358222755
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.67235822 -295.80188308 -295.67211244 -295.80153312 -294.64061454
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|