1231 lines
52 KiB
Plaintext
1231 lines
52 KiB
Plaintext
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Working directory : /state/partition1/1198862/molpro.0NfbdmYbIB/
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Global scratch directory : /state/partition1/1198862/molpro.0NfbdmYbIB/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198862/molpro.0NfbdmYbIB/
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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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***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Ag calculation
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memory,8000,m
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file,2,glyoxal_sa2cas12_avtz_3ag.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 1.21360282 0.75840215 0.00000000
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C -1.21360282 -0.75840215 0.00000000
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O 3.25581408 -0.26453186 0.00000000
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O -3.25581408 0.26453186 0.00000000
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H 0.96135276 2.81883243 0.00000000
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H -0.96135276 -2.81883243 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,2,8,2
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closed,4,0,4,0
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wf,30,1,0
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wf,30,1,2
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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,30,1,0}
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{RS3,shift=0.3
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wf,30,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Ag calculation
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64 bit serial version DATE: 10-Feb-22 TIME: 14:23:23
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 8000 MW
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Total memory per node: 8000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 8000.0 MW
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Permanent file 2 glyoxal_sa2cas12_avtz_3ag.wfu assigned. Implementation=df Size= 24.85 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 30.00000000
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_PROGRAM = NEVPT2
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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 = 7.10000000
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_EHOMO = -0.43490371
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_LUMO = 2.20000000
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_ELUMO = 0.04980614
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_ENERGC = -227.18521781
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_ENERGY = -227.19554691
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 101.97681114
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2143.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 30-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/GLYOXAL/molpro.xml
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_PGROUP = C2h
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_TIME = 14:13:16
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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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.29 SEC
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DISK USED * 36.33 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O 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 C2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 1.213602820 0.758402150 0.000000000
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2 C 6.00 -1.213602820 -0.758402150 0.000000000
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3 O 8.00 3.255814080 -0.264531860 0.000000000
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4 O 8.00 -3.255814080 0.264531860 0.000000000
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5 H 1.00 0.961352760 2.818832430 0.000000000
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6 H 1.00 -0.961352760 -2.818832430 0.000000000
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Bond lengths in Bohr (Angstrom)
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1-2 2.862170942 1-3 2.284079863 1-5 2.075813824 2-4 2.284079863 2-6 2.075813824
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( 1.514595636) ( 1.208683011) ( 1.098473370) ( 1.208683011) ( 1.098473370)
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Bond angles
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1-2-4 121.39192499 1-2-6 115.02224591 2-1-3 121.39192499 2-1-5 115.02224591
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3-1-5 123.58582910 4-2-6 123.58582910
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NUCLEAR CHARGE: 30
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 76Ag + 39Au + 76Bu + 39Bg )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg )
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NUMBER OF VALENCE ORBITALS: 18 ( 7Ag + 2Au + 7Bu + 2Bg )
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NUCLEAR REPULSION ENERGY 101.97681114
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Eigenvalues of metric
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1 0.467E-04 0.153E-03 0.248E-03 0.539E-03 0.871E-03 0.126E-02 0.188E-02 0.225E-02
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2 0.330E-02 0.537E-02 0.906E-02 0.177E-01 0.224E-01 0.428E-01 0.463E-01 0.571E-01
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3 0.370E-04 0.498E-04 0.130E-03 0.498E-03 0.697E-03 0.919E-03 0.160E-02 0.209E-02
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4 0.177E-02 0.481E-02 0.613E-02 0.102E-01 0.163E-01 0.231E-01 0.340E-01 0.486E-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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645.399 MB (compressed) written to integral file ( 66.5%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90426458. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995454 RECORD LENGTH: 524288
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Memory used in sort: 16.55 MW
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SORT1 READ 121299936. AND WROTE 90426445. INTEGRALS IN 260 RECORDS. CPU TIME: 1.65 SEC, REAL TIME: 2.25 SEC
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SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.19 SEC, REAL TIME: 1.60 SEC
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FILE SIZES: FILE 1: 676.6 MBYTE, FILE 4: 1090.6 MBYTE, TOTAL: 1767.2 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 19 508.30 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 9.01 8.89 0.01
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REAL TIME * 11.75 SEC
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DISK USED * 1.67 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: 8 ( 4 0 4 0 )
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Number of active orbitals: 12 ( 4 2 4 2 )
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Number of external orbitals: 210 ( 68 37 68 37 )
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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: 42756 (156832 determinants, 627264 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 70540 (114076 determinants, 457380 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1)
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Wavefunction dump at record 2142.2
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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: 1268 ( 32 closed/active, 544 closed/virtual, 0 active/active, 692 active/virtual )
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Total number of variables: 272176
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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 24 70 0 -226.73283212 -226.73283212 -0.00000000 0.00006106 0.00000000 0.00000002 0.16E-04 6.60
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.97E-08)
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Final energy: -226.73283212
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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 0.99811
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2.1 2.00000 0.00000 1 1 s 1.00030
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3.1 2.00000 0.00000 3 2 s 0.90763
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4.1 2.00000 0.00000 1 2 s -0.50169 1 1 py -0.52295 5 1 s -0.78621 5 3 s 0.40560
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5.1 1.00000 0.00000 1 2 s -0.63648 1 1 py 0.46371 3 1 px 0.61398
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6.1 1.00000 0.00000 1 1 px 0.74320 3 1 py 0.51220
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7.1 1.00000 0.00000 1 2 s 0.25053 1 1 px -0.35428 3 1 px 0.52351 3 1 py 0.70556
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8.1 1.00000 0.00000 1 2 s -0.87860 1 1 px -1.09122 1 1 py 0.40840 3 2 s 0.65211
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3 4 s 0.51235 3 5 s 0.41387 3 1 px -0.96678 3 1 py 0.81314
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5 2 s -0.26495
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1.2 1.00000 0.00000 1 1 pz 0.57928 3 1 pz 0.67220
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2.2 1.00000 0.00000 1 1 pz 0.72124 3 1 pz -0.78991
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1.3 2.00000 0.00000 3 1 s 0.99825
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2.3 2.00000 0.00000 1 1 s 1.00004
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3.3 2.00000 0.00000 3 2 s 0.92173
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4.3 2.00000 0.00000 1 2 s 0.53495 1 1 py 0.52245 5 1 s 0.73476 5 3 s -0.35707
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5.3 1.00000 0.00000 1 2 s -0.48972 1 1 px -0.45792 1 1 py 0.29550 3 1 px 0.67232
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3 1 py -0.30905
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6.3 1.00000 0.00000 3 1 px 0.38121 3 1 py 0.84234
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7.3 1.00000 0.00000 1 2 s -0.98591 1 1 px 0.42640 1 1 py 0.77194 3 2 s 0.25072
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3 1 px -0.88951 3 1 py -0.47792 3 3 px 0.26642 3 3 py 0.29293
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5 3 s -0.26728
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8.3 1.00000 0.00000 1 2 s -0.53132 1 5 s -0.73733 1 1 px -1.25767 3 2 s 0.60181
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3 4 s 0.46483 3 5 s 0.58255 3 1 px -0.71903 3 1 py 1.03628
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3 3 py -0.41040
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1.4 1.00000 0.00000 1 1 pz 0.48079 3 1 pz 0.78161
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2.4 1.00000 0.00000 1 1 pz 1.00128 3 1 pz -0.76562
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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2220 20 2200 20 0.94336636
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2220 22 2200 00 -0.12780315
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2220 02 2200 20 -0.09004374
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2220 ab 2200 ba 0.08256555
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2220 ba 2200 ab 0.08256555
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2220 aa 2200 bb -0.07427502
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2220 bb 2200 aa -0.07427502
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2220 00 2200 22 -0.06073079
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2220 20 2200 02 -0.06028507
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Energy: -226.85583406
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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2220 aa 2200 20 0.82700465
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2220 20 2200 aa 0.49586794
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2220 02 2200 aa -0.11139301
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2220 aa 2200 02 -0.09795991
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Energy: -226.60983018
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -226.855834061640
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Nuclear energy 101.97681114
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Kinetic energy 226.69169505
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One electron energy -511.85592559
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Two electron energy 183.02328039
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Virial ratio 2.00072406
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!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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Results for state 1.1 Triplet
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=============================
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!MCSCF STATE 1.1 Triplet Energy -226.609830184713
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Nuclear energy 101.97681114
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Kinetic energy 227.34480838
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One electron energy -511.79390835
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Two electron energy 183.20726703
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Virial ratio 1.99676712
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!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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No non-zero expectation values
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -20.60080 3 1 s 0.99811
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2.1 2.00000 -11.31419 1 1 s 1.00030
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3.1 2.00000 -1.18687 3 2 s 0.90853
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4.1 2.00000 -0.76031 1 2 s -0.50224 1 1 py -0.52316 5 1 s -0.78679 5 3 s 0.40624
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5.1 1.98501 -0.96539 1 2 s -0.62836 1 1 py 0.45685 3 1 px 0.62308
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6.1 1.98741 -0.78079 1 1 px 0.73300 3 1 py 0.51829
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7.1 1.98942 -0.47059 1 2 s 0.25819 1 1 px -0.36224 3 1 px 0.52307 3 1 py 0.69936
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8.1 0.01969 1.01831 1 2 s -0.87852 1 1 px -1.09310 1 1 py 0.40826 3 2 s 0.65163
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3 4 s 0.51250 3 5 s 0.41375 3 1 px -0.96540 3 1 py 0.81250
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5 2 s -0.26486
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1.2 1.58807 -0.52266 1 1 pz 0.57242 3 1 pz 0.67965
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2.2 0.43219 0.01334 1 1 pz 0.72669 3 1 pz -0.78351
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1.3 2.00000 -20.60079 3 1 s 0.99825
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2.3 2.00000 -11.31420 1 1 s 1.00004
|
|
3.3 2.00000 -1.17971 3 2 s 0.92207
|
|
4.3 2.00000 -0.78654 1 2 s 0.53521 1 1 py 0.52254 5 1 s 0.73499 5 3 s -0.35710
|
|
5.3 1.98087 -0.95605 1 2 s -0.48712 1 1 px -0.45720 1 1 py 0.29392 3 1 px 0.67456
|
|
3 1 py -0.31019
|
|
6.3 1.99012 -0.54288 3 1 px 0.38203 3 1 py 0.84338
|
|
7.3 0.02719 0.66391 1 2 s -0.99066 1 1 px 0.41690 1 1 py 0.77337 3 2 s 0.25473
|
|
3 1 px -0.89295 3 1 py -0.47038 3 3 px 0.26624 3 3 py 0.29015
|
|
5 3 s -0.26830
|
|
8.3 0.01828 1.00009 1 2 s -0.52487 1 5 s -0.73641 1 1 px -1.26137 3 2 s 0.59978
|
|
3 4 s 0.46432 3 5 s 0.58213 3 1 px -0.71220 3 1 py 1.03854
|
|
3 3 py -0.41243
|
|
1.4 1.80138 -0.48534 1 1 pz 0.47177 3 1 pz 0.78846
|
|
2.4 0.18039 0.25253 1 1 pz 1.00557 3 1 pz -0.75855
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1 (Singlet)
|
|
=======================================
|
|
|
|
2220 20 2200 20 0.94204021
|
|
2220 22 2200 00 -0.12783437
|
|
2220 02 2200 20 -0.08915084
|
|
2220 ab 2200 ba 0.08186643
|
|
2220 ba 2200 ab 0.08186643
|
|
2220 bb 2200 aa -0.07428911
|
|
2220 aa 2200 bb -0.07428911
|
|
2220 00 2200 22 -0.06073973
|
|
2220 20 2200 02 -0.05976539
|
|
|
|
Energy: -226.85583406
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2220 aa 2200 20 0.82625856
|
|
2220 20 2200 aa 0.49619548
|
|
2220 02 2200 aa -0.11170518
|
|
2220 aa 2200 02 -0.09731552
|
|
2220 aa 2200 ab 0.05601492
|
|
|
|
Energy: -226.60983018
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 18.48 9.47 8.89 0.01
|
|
REAL TIME * 22.21 SEC
|
|
DISK USED * 1.67 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: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 14786 conf 42756 CSFs
|
|
N elec internal: 514426 conf 2312310 CSFs
|
|
N-1 el internal: 729448 conf 6047736 CSFs
|
|
N-2 el internal: 484337 conf 6754235 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.78 sec, npass= 1 Memory used: 2.04 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.85583406
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.56D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 6047736
|
|
|
|
Number of internal configurations: 579642
|
|
Number of singly external configurations: 318008712
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 320031986
|
|
Total number of uncontracted configurations:38730269050
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62665710
|
|
Zeroth-order valence energy: -17.26354627
|
|
Zeroth-order total energy: -145.91339223
|
|
First-order energy: -80.94244183
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 40.19 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04626071 -0.01387821 -226.86971227 -0.01387821 -0.55335679 0.46D-01 0.73D-01 169.37
|
|
2 1 1 1.12165778 -0.59346698 -227.44930104 -0.57958876 -0.00037433 0.53D-03 0.35D-03 420.90
|
|
3 1 1 1.12327893 -0.59746797 -227.45330203 -0.00400100 -0.00272838 0.24D-04 0.56D-05 672.06
|
|
4 1 1 1.12360327 -0.59767205 -227.45350611 -0.00020408 -0.00000929 0.91D-06 0.36D-06 922.54
|
|
5 1 1 1.12368264 -0.59770060 -227.45353466 -0.00002855 -0.00008370 0.57D-07 0.15D-07 1173.02
|
|
6 1 1 1.12369453 -0.59770436 -227.45353842 -0.00000376 -0.00000157 0.34D-08 0.11D-08 1424.40
|
|
7 1 1 1.12369846 -0.59770560 -227.45353966 -0.00000124 -0.00000364 0.25D-09 0.67D-10 1677.21
|
|
8 1 1 1.12369909 -0.59770574 -227.45353981 -0.00000015 -0.00000014 0.18D-10 0.54D-11 1930.08
|
|
9 1 1 1.12369932 -0.59770580 -227.45353986 -0.00000006 -0.00000019 0.15D-11 0.41D-12 2183.39
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12369932 -0.56059600 -227.41643007
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00652959 0.00263204
|
|
Space S -0.17007858 0.04764709
|
|
Space P -0.38398784 0.07342019
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.3%
|
|
S 16.3% 31.2%
|
|
P 0.2% 44.0% 0.0%
|
|
|
|
Initialization: 2.2%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2183.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00263204 gnorms= 0.04764709 gnormp= 0.07342019 gnorm= 1.12369932
|
|
ecorri= -0.00652959 ecorrs= -0.17007858 ecorrp= -0.38398784 ecorr= -0.59770580
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9420402
|
|
222220//222200\\ -0.1286730
|
|
2222202222220000 -0.1278340
|
|
222220/\222200/\ -0.0894433
|
|
2222200222220020 -0.0891511
|
|
2222200022220022 -0.0607398
|
|
222220/\22220020 0.0598394
|
|
2222202022220002 -0.0597659
|
|
|
|
|
|
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 0.00263204 -0.00652958 0.58378211
|
|
Singles 0.04764709 -0.17007855 -0.36267452
|
|
Pairs 0.07342019 -0.38398783 -0.81881338
|
|
Total 1.12369932 -0.56059596 -0.59770580
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85583406
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.13252820
|
|
One electron energy -511.55002095
|
|
Two electron energy 182.11966995
|
|
Virial quotient -1.00141332
|
|
Correlation energy -0.59770580
|
|
!RSPT2 STATE 1.1 Energy -227.453539861973
|
|
|
|
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> -227.406359798010
|
|
|
|
Correlation energy -0.61862541
|
|
!RSPT3 STATE 1.1 Energy -227.474459470283
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 16060.73 16042.25 9.47 8.89 0.01
|
|
REAL TIME * 16191.35 SEC
|
|
DISK USED * 12.54 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 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 13994 conf 70540 CSFs
|
|
N elec internal: 511654 conf 4187898 CSFs
|
|
N-1 el internal: 724008 conf 11819084 CSFs
|
|
N-2 el internal: 470593 conf 13783675 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.60983018
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.81D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions:11819084
|
|
|
|
Number of internal configurations: 1046238
|
|
Number of singly external configurations: 621445612
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 623935482
|
|
Total number of uncontracted configurations:79004758224
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62665710
|
|
Zeroth-order valence energy: -16.42277004
|
|
Zeroth-order total energy: -145.07261600
|
|
First-order energy: -81.53721418
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 80.32 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:25564424 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 1.05962279 -0.01788684 -226.62771702 -0.01788684 -0.57403909 0.60D-01 0.76D-01 320.98
|
|
2 1 1 1.13696443 -0.61723857 -227.22706876 -0.59935173 0.00045437 0.83D-03 0.40D-03 971.65
|
|
3 1 1 1.13921550 -0.62202696 -227.23185715 -0.00478839 -0.00324555 0.47D-04 0.71D-05 1634.50
|
|
4 1 1 1.13958305 -0.62227624 -227.23210642 -0.00024927 0.00004296 0.37D-05 0.50D-06 2296.38
|
|
5 1 1 1.13971286 -0.62232251 -227.23215269 -0.00004627 -0.00011613 0.54D-06 0.22D-07 2956.99
|
|
6 1 1 1.13972365 -0.62232622 -227.23215641 -0.00000372 0.00000323 0.12D-06 0.19D-08 3615.98
|
|
7 1 1 1.13973237 -0.62232897 -227.23215915 -0.00000274 -0.00000666 0.28D-07 0.15D-09 4275.11
|
|
8 1 1 1.13973236 -0.62232891 -227.23215910 0.00000005 0.00000056 0.80D-08 0.21D-10 4932.90
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.13973236 -0.58040921 -227.19023939
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00620615 0.00288508
|
|
Space S -0.18632305 0.06092214
|
|
Space P -0.38788001 0.07592514
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 11.2% 61.4%
|
|
P 0.2% 20.5% 0.0%
|
|
|
|
Initialization: 1.9%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 4932.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00288508 gnorms= 0.06092214 gnormp= 0.07592514 gnorm= 1.13973236
|
|
ecorri= -0.00620615 ecorrs= -0.18632305 ecorrp= -0.38788001 ecorr= -0.62232891
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220//22220020 0.8262588
|
|
22222020222200// 0.4961952
|
|
22222002222200// -0.1117049
|
|
222220//22220002 -0.0973152
|
|
222220//222200/\ 0.0646803
|
|
|
|
|
|
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 0.00288508 -0.00620611 0.60901947
|
|
Singles 0.06092214 -0.18632255 -0.39955971
|
|
Pairs 0.07592514 -0.38787988 -0.83178867
|
|
Total 1.13973236 -0.58040853 -0.62232891
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.60983018
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.63068100
|
|
One electron energy -511.32148718
|
|
Two electron energy 182.11251694
|
|
Virial quotient -0.99824926
|
|
Correlation energy -0.62232891
|
|
!RSPT2 STATE 1.1 Energy -227.232159099261
|
|
|
|
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> -227.166159301505
|
|
|
|
Correlation energy -0.63406636
|
|
!RSPT3 STATE 1.1 Energy -227.243896545629
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 54308.56 38247.83 16042.25 9.47 8.89 0.01
|
|
REAL TIME * 54636.84 SEC
|
|
DISK USED * 23.87 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: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 14786 conf 42756 CSFs
|
|
N elec internal: 514426 conf 2312310 CSFs
|
|
N-1 el internal: 729448 conf 6047736 CSFs
|
|
N-2 el internal: 484337 conf 6754235 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.85583406
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.56D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 6047736
|
|
|
|
Number of internal configurations: 579642
|
|
Number of singly external configurations: 318008712
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 320031986
|
|
Total number of uncontracted configurations:38730269050
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62665710
|
|
Zeroth-order valence energy: -11.87350799
|
|
Zeroth-order total energy: -140.52335395
|
|
First-order energy: -86.33248011
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 43.65 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04465906 -0.01339772 -226.86923178 -0.01339772 -0.55062679 0.45D-01 0.73D-01 177.30
|
|
2 1 1 1.11949854 -0.59001278 -227.44584684 -0.57661506 -0.00036652 0.49D-03 0.34D-03 431.38
|
|
3 1 1 1.12101863 -0.59387780 -227.44971186 -0.00386502 -0.00264246 0.22D-04 0.53D-05 682.41
|
|
4 1 1 1.12133136 -0.59407279 -227.44990685 -0.00019499 -0.00000981 0.78D-06 0.34D-06 931.82
|
|
5 1 1 1.12140476 -0.59409917 -227.44993324 -0.00002639 -0.00007911 0.48D-07 0.14D-07 1179.72
|
|
6 1 1 1.12141589 -0.59410269 -227.44993675 -0.00000352 -0.00000155 0.27D-08 0.98D-09 1428.64
|
|
7 1 1 1.12141943 -0.59410381 -227.44993787 -0.00000112 -0.00000335 0.19D-09 0.58D-10 1678.61
|
|
8 1 1 1.12142000 -0.59410394 -227.44993800 -0.00000013 -0.00000013 0.14D-10 0.46D-11 1931.48
|
|
9 1 1 1.12142020 -0.59410399 -227.44993805 -0.00000005 -0.00000017 0.11D-11 0.34D-12 2183.22
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12142020 -0.55767793 -227.41351199
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00639229 0.00249965
|
|
Space S -0.16814020 0.04597129
|
|
Space P -0.38314543 0.07294927
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 16.2% 30.7%
|
|
P 0.2% 44.3% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2183.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00249965 gnorms= 0.04597129 gnormp= 0.07294927 gnorm= 1.12142020
|
|
ecorri= -0.00639229 ecorrs= -0.16814020 ecorrp= -0.38314543 ecorr= -0.59410399
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9420402
|
|
222220//222200\\ -0.1286730
|
|
2222202222220000 -0.1278340
|
|
222220/\222200/\ -0.0894433
|
|
2222200222220020 -0.0891511
|
|
2222200022220022 -0.0607398
|
|
222220/\22220020 0.0598394
|
|
2222202022220002 -0.0597659
|
|
|
|
|
|
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 0.00249965 -0.00639228 0.58048431
|
|
Singles 0.04597129 -0.16814018 -0.35824533
|
|
Pairs 0.07294927 -0.38314542 -0.81634297
|
|
Total 1.12142020 -0.55767788 -0.59410399
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85583406
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.12094697
|
|
One electron energy -511.53548123
|
|
Two electron energy 182.10873204
|
|
Virial quotient -1.00144853
|
|
Correlation energy -0.59410399
|
|
!RSPT2 STATE 1.1 Energy -227.449938049108
|
|
|
|
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> -227.407785533078
|
|
|
|
Correlation energy -0.61896954
|
|
!RSPT3 STATE 1.1 Energy -227.474803603849
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 70018.32 15709.76 38247.83 16042.25 9.47 8.89 0.01
|
|
REAL TIME * 70469.52 SEC
|
|
DISK USED * 23.87 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 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 13994 conf 70540 CSFs
|
|
N elec internal: 511654 conf 4187898 CSFs
|
|
N-1 el internal: 724008 conf 11819084 CSFs
|
|
N-2 el internal: 470593 conf 13783675 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.60983018
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.81D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions:11819084
|
|
|
|
Number of internal configurations: 1046238
|
|
Number of singly external configurations: 621445612
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 623935482
|
|
Total number of uncontracted configurations:79004758224
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62665710
|
|
Zeroth-order valence energy: -11.31946144
|
|
Zeroth-order total energy: -139.96930740
|
|
First-order energy: -86.64052278
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 79.43 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:25564424 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 1.05019979 -0.01505994 -226.62489012 -0.01505994 -0.56364367 0.50D-01 0.74D-01 316.31
|
|
2 1 1 1.12578756 -0.60344549 -227.21327567 -0.58838555 0.00029013 0.62D-03 0.36D-03 970.82
|
|
3 1 1 1.12750577 -0.60770191 -227.21753210 -0.00425642 -0.00292591 0.28D-04 0.60D-05 1619.48
|
|
4 1 1 1.12784884 -0.60792093 -227.21775112 -0.00021902 0.00001824 0.12D-05 0.40D-06 2266.49
|
|
5 1 1 1.12794002 -0.60795352 -227.21778371 -0.00003259 -0.00009343 0.77D-07 0.16D-07 2914.94
|
|
6 1 1 1.12795183 -0.60795729 -227.21778747 -0.00000377 -0.00000006 0.51D-08 0.12D-08 3562.30
|
|
7 1 1 1.12795639 -0.60795872 -227.21778891 -0.00000143 -0.00000421 0.43D-09 0.69D-10 4207.07
|
|
8 1 1 1.12795697 -0.60795885 -227.21778904 -0.00000013 -0.00000003 0.38D-10 0.56D-11 4857.78
|
|
9 1 1 1.12795724 -0.60795892 -227.21778911 -0.00000007 -0.00000023 0.38D-11 0.39D-12 5516.60
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12795724 -0.56957175 -227.17940193
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00579225 0.00241418
|
|
Space S -0.17890099 0.05136062
|
|
Space P -0.38487851 0.07418244
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 11.1% 62.4%
|
|
P 0.2% 20.2% 0.0%
|
|
|
|
Initialization: 1.6%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 5516.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00241418 gnorms= 0.05136062 gnormp= 0.07418244 gnorm= 1.12795724
|
|
ecorri= -0.00579225 ecorrs= -0.17890099 ecorrp= -0.38487851 ecorr= -0.60795892
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220//22220020 0.8262588
|
|
22222020222200// 0.4961952
|
|
22222002222200// -0.1117049
|
|
222220//22220002 -0.0973152
|
|
222220//222200/\ 0.0646803
|
|
|
|
|
|
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 0.00241418 -0.00579224 0.59559363
|
|
Singles 0.05136062 -0.17890097 -0.38191657
|
|
Pairs 0.07418244 -0.38487850 -0.82163598
|
|
Total 1.12795724 -0.56957170 -0.60795892
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.60983018
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.65510534
|
|
One electron energy -511.37020556
|
|
Two electron energy 182.17560531
|
|
Virial quotient -0.99807904
|
|
Correlation energy -0.60795892
|
|
!RSPT2 STATE 1.1 Energy -227.217789105377
|
|
|
|
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> -227.170296759873
|
|
|
|
Correlation energy -0.63218235
|
|
!RSPT3 STATE 1.1 Energy -227.242012530461
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 109262.43 39244.11 15709.76 38247.83 16042.25 9.47 8.89 0.01
|
|
REAL TIME * 109955.00 SEC
|
|
DISK USED * 23.87 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -227.242012530461
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-227.24201253 -227.47480360 -227.24389655 -227.47445947 -226.60983018
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|