1124 lines
49 KiB
Plaintext
1124 lines
49 KiB
Plaintext
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Working directory : /state/partition2/1199933/molpro.u2NUuuwnn2/
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Global scratch directory : /state/partition2/1199933/molpro.u2NUuuwnn2/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1199933/molpro.u2NUuuwnn2/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,Glyoxal, CASPT3(14,13)/aug-cc-pVTZ 1Ag,1Bg,2Bg calculation with IPEA=0.25 au
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memory,8000,m
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file,2,glyoxal_sa3cas13_avtz_bg.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,8,2,8,3
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closed,4,0,4,0
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wf,30,1,0
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wf,30,4,0
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state,2
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canonical
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print,orbitals,civector}
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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,30,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,4,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.11 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(14,13)/aug-cc-pVTZ 1Ag,1Bg,2Bg calculation with IPEA=0
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64 bit serial version DATE: 17-Feb-22 TIME: 14:10:02
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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_sa3cas13_avtz_bg.wfu assigned. Implementation=df Size= 27.80 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 = -227.17219167
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_ENERGY = -227.18718500
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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 = 2144.20000000
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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(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -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 12 27.80 500 610 700 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 2144
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MCSCF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.37 SEC
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DISK USED * 39.28 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: 1.75 SEC, REAL TIME: 2.40 SEC
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SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 1.79 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 12 27.80 500 610 700 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 2144
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MCSCF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 9.59 9.45 0.01
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REAL TIME * 12.86 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: 13 ( 4 2 4 3 )
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Number of external orbitals: 209 ( 68 37 68 36 )
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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: 184616 (736464 determinants, 2944656 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=4
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Number of states: 2
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Number of CSFs: 183816 (736064 determinants, 2944656 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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1302 ( 32 closed/active, 544 closed/virtual, 0 active/active, 726 active/virtual )
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Total number of variables: 2209894
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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 28 77 0 -226.70822137 -226.70822137 -0.00000000 0.00008405 0.00000001 0.00000002 0.52E-05 56.64
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.23E-07)
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Final energy: -226.70822137
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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 0.99814
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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 3 2 s 0.89696 3 1 px 0.26461
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4.1 2.00000 0.00000 1 2 s -0.61485 1 1 py -0.40568 3 2 s 0.25973 5 1 s -0.70242
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5 3 s 0.38759
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5.1 1.00000 0.00000 1 2 s -0.53640 1 1 py 0.47595 3 1 px 0.66805
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6.1 1.00000 0.00000 1 1 px 0.70463 1 1 py 0.29960 3 1 py 0.53862
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7.1 1.00000 0.00000 1 1 px -0.36222 1 1 py -0.28876 3 1 px 0.47322 3 1 py 0.69528
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5 1 s -0.36181
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8.1 1.00000 0.00000 1 2 s -0.86743 1 1 px -1.10044 1 1 py 0.44535 3 2 s 0.64936
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3 4 s 0.53831 3 5 s 0.44003 3 1 px -1.04106 3 1 py 0.76275
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5 2 s -0.27222
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1.2 1.00000 0.00000 1 1 pz 0.57504 3 1 pz 0.66829
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2.2 1.00000 0.00000 1 1 pz 0.67752 3 1 pz -0.79521
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1.3 2.00000 0.00000 3 1 s 0.99828
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2.3 2.00000 0.00000 1 1 s 1.00005
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3.3 2.00000 0.00000 3 2 s 0.92414 3 1 px 0.27139
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4.3 2.00000 0.00000 1 2 s 0.54223 1 1 py 0.51198 5 1 s 0.72967 5 3 s -0.35317
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5.3 1.00000 0.00000 1 2 s -0.48766 1 1 px -0.45207 1 1 py 0.31141 3 1 px 0.68869
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3 1 py -0.25539
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6.3 1.00000 0.00000 3 1 px 0.32728 3 1 py 0.86939
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7.3 1.00000 0.00000 1 2 s -0.96338 1 1 px 0.69690 1 1 py 0.84006 3 1 px -0.71218
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3 1 py -0.44643 5 3 s -0.34537
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8.3 1.00000 0.00000 1 2 s -0.58026 1 5 s -0.72511 1 1 px -1.27800 3 2 s 0.60484
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3 4 s 0.49470 3 5 s 0.57894 3 1 px -0.91464 3 1 py 0.86911
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3 3 py -0.30381
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1.4 1.00000 0.00000 1 1 pz 0.48048 3 1 pz 0.75782
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2.4 1.00000 0.00000 1 1 pz 0.86096 1 4 pz 0.38496 3 1 pz -0.34172 3 4 pz -0.28456
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3.4 1.00000 0.00000 1 1 pz 0.47263 1 3 pz -0.37421 1 4 pz -0.45489 3 1 pz -1.29910
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3 3 pz 0.81501 3 4 pz 0.36813
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CI Coefficients of symmetry 1
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=============================
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2220 20 2200 200 0.94351271
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2220 22 2200 000 -0.13083187
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2220 02 2200 200 -0.08911159
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2220 ba 2200 ab0 0.06881964
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2220 ab 2200 ba0 0.06881964
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2220 aa 2200 bb0 -0.06153608
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2220 bb 2200 aa0 -0.06153608
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Energy: -226.85566828
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CI Coefficients of symmetry 4
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=============================
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2220 2a 2b00 200 -0.55939764 -0.21446987
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2220 2b 2a00 200 0.55939764 0.21446987
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22b0 20 2200 2a0 0.30281236 -0.52493813
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22a0 20 2200 2b0 -0.30281236 0.52493813
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22b0 22 2200 a00 0.17951566 0.26767127
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22a0 22 2200 b00 -0.17951566 -0.26767127
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2220 a2 2b00 200 -0.01527891 0.12539034
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2220 b2 2a00 200 0.01527891 -0.12539034
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2220 2a 2b00 ba0 -0.00326947 -0.12515099
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2220 2b 2a00 ab0 -0.00326947 -0.12515099
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22b0 20 2200 a20 0.00970978 -0.09447904
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22a0 20 2200 b20 -0.00970978 0.09447904
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2220 2b 2b00 aa0 -0.03823751 0.09024107
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2220 2a 2a00 bb0 -0.03823751 0.09024107
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2200 2a 22b0 200 0.01310350 0.06810421
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2200 2b 22a0 200 -0.01310350 -0.06810421
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2b20 20 2200 2a0 0.06490386 0.00376271
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2a20 20 2200 2b0 -0.06490386 -0.00376271
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22b0 ab 2200 2a0 -0.06159463 -0.00148393
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22a0 ba 2200 2b0 -0.06159463 -0.00148393
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22a0 bb 2200 2a0 0.05995409 -0.03072897
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22b0 aa 2200 2b0 0.05995409 -0.03072897
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22b0 02 2200 2a0 -0.03150949 0.05725387
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22a0 02 2200 2b0 0.03150949 -0.05725387
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22b0 20 2200 20a 0.05066135 -0.03830648
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22a0 20 2200 20b -0.05066135 0.03830648
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Energy: -226.68351612 -226.58547971
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -226.855668284419
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Nuclear energy 101.97681114
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Kinetic energy 226.80833413
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One electron energy -511.98463335
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Two electron energy 183.15215393
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Virial ratio 2.00020870
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!MCSCF STATE 1.1 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 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -226.683516121738
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.11567547
|
|
One electron energy -511.79064517
|
|
Two electron energy 183.13031791
|
|
Virial ratio 1.99809718
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.4
|
|
=====================
|
|
!MCSCF STATE 2.4 Energy -226.585479709257
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 226.80894458
|
|
One electron energy -511.08823661
|
|
Two electron energy 182.52594576
|
|
Virial ratio 1.99901474
|
|
|
|
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.62335 3 1 s 0.99814
|
|
2.1 2.00000 -11.30814 1 1 s 1.00031
|
|
3.1 2.00000 -1.20419 3 2 s 0.90219 3 1 px 0.26474
|
|
4.1 2.00000 -0.82861 1 2 s -0.61802 1 1 py -0.40712 5 1 s -0.70564 5 3 s 0.39105
|
|
5.1 1.98139 -0.94434 1 2 s -0.51113 1 1 px -0.27399 1 1 py 0.44790 3 1 px 0.68693
|
|
6.1 1.97482 -0.74477 1 2 s -0.25468 1 1 px 0.68395 1 1 py 0.34018 3 1 py 0.52046
|
|
7.1 1.62490 -0.37201 1 1 px -0.34895 1 1 py -0.28664 3 1 px 0.47386 3 1 py 0.70024
|
|
5 1 s -0.36132
|
|
8.1 0.01958 1.03852 1 2 s -0.87008 1 1 px -1.10819 1 1 py 0.44666 3 2 s 0.64706
|
|
3 4 s 0.53937 3 5 s 0.43953 3 1 px -1.03264 3 1 py 0.76003
|
|
5 2 s -0.27175
|
|
1.2 1.92641 -0.59421 1 1 pz 0.54061 3 1 pz 0.70704
|
|
2.2 0.52849 -0.03041 1 1 pz 0.70530 3 1 pz -0.76096
|
|
1.3 2.00000 -20.62334 3 1 s 0.99828
|
|
2.3 2.00000 -11.30753 1 1 s 1.00005
|
|
3.3 2.00000 -1.19477 3 2 s 0.92553 3 1 px 0.27125
|
|
4.3 2.00000 -0.78592 1 2 s 0.54313 1 1 py 0.51246 5 1 s 0.73051 5 3 s -0.35335
|
|
5.3 1.98017 -0.96508 1 2 s -0.47498 1 1 px -0.44543 1 1 py 0.30569 3 1 px 0.69589
|
|
3 1 py -0.27574
|
|
6.3 1.69801 -0.47240 3 1 px 0.33184 3 1 py 0.86376
|
|
7.3 0.03378 0.63249 1 2 s -0.97946 1 1 px 0.65967 1 1 py 0.84568 3 1 px -0.73485
|
|
3 1 py -0.43052 5 3 s -0.35000
|
|
8.3 0.01958 0.97493 1 2 s -0.55935 1 5 s -0.72204 1 1 px -1.30063 3 2 s 0.59738
|
|
3 4 s 0.49540 3 5 s 0.57848 3 1 px -0.88926 3 1 py 0.87650
|
|
3 3 py -0.30892
|
|
1.4 1.85032 -0.53269 1 1 pz 0.42004 3 1 pz 0.81169
|
|
2.4 0.34514 0.13598 1 1 pz 0.90166 1 4 pz 0.36836 3 1 pz -0.34450 3 4 pz -0.26976
|
|
3.4 0.01741 0.75805 1 1 pz 0.45394 1 3 pz -0.38384 1 4 pz -0.46834 3 1 pz -1.26539
|
|
3 3 pz 0.82167 3 4 pz 0.37874
|
|
|
|
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
|
|
=============================
|
|
|
|
2220 20 2200 200 0.93116408
|
|
2220 22 2200 000 -0.13085911
|
|
2220 ba 2200 200 -0.08598704
|
|
2220 ab 2200 200 0.08598704
|
|
2220 20 2200 ba0 -0.08311281
|
|
2220 20 2200 ab0 0.08311281
|
|
2220 02 2200 200 -0.08159010
|
|
2220 ba 2200 ab0 0.06338623
|
|
2220 ab 2200 ba0 0.06338623
|
|
2220 bb 2200 aa0 -0.06284769
|
|
2220 aa 2200 bb0 -0.06284769
|
|
|
|
Energy: -226.85566828
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2220 2a 2b00 200 -0.56119157 -0.21715825
|
|
2220 2b 2a00 200 0.56119157 0.21715825
|
|
22b0 20 2200 2a0 0.30804489 -0.52870093
|
|
22a0 20 2200 2b0 -0.30804489 0.52870093
|
|
22b0 22 2200 a00 0.18276374 0.26673156
|
|
22a0 22 2200 b00 -0.18276374 -0.26673156
|
|
2220 a2 2b00 200 0.01783989 0.13756634
|
|
2220 b2 2a00 200 -0.01783989 -0.13756634
|
|
2220 2a 2b00 ba0 0.03077055 -0.11549330
|
|
2220 2b 2a00 ab0 0.03077055 -0.11549330
|
|
2220 2b 2b00 aa0 -0.03957819 0.09178311
|
|
2220 2a 2a00 bb0 -0.03957819 0.09178311
|
|
2200 2a 22b0 200 0.01423293 0.06729670
|
|
2200 2b 22a0 200 -0.01423293 -0.06729670
|
|
22b0 20 2200 a20 -0.00848285 -0.06729249
|
|
22a0 20 2200 b20 0.00848285 0.06729249
|
|
2b20 20 2200 2a0 0.06428708 0.00579995
|
|
2a20 20 2200 2b0 -0.06428708 -0.00579995
|
|
22b0 ba 2200 2a0 -0.01744798 0.06338945
|
|
22a0 ab 2200 2b0 -0.01744798 0.06338945
|
|
22a0 bb 2200 2a0 0.06214590 -0.03171478
|
|
22b0 aa 2200 2b0 0.06214590 -0.03171478
|
|
22b0 02 2200 2a0 -0.03519341 0.05388034
|
|
22a0 02 2200 2b0 0.03519341 -0.05388034
|
|
|
|
Energy: -226.68351612 -226.58547971
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 544.68 500 700 610 900 950 970 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 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143 2144
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 98.01 88.43 9.45 0.01
|
|
REAL TIME * 110.38 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)
|
|
|
|
|
|
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: 9
|
|
Maximum number of spin couplings: 1430
|
|
|
|
Reference space: 50707 conf 184616 CSFs
|
|
N elec internal: 2184507 conf 13373646 CSFs
|
|
N-1 el internal: 2706253 conf 30081479 CSFs
|
|
N-2 el internal: 1536157 conf 27760227 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 12
|
|
Maximum number of open shell orbitals in internal spaces: 16
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 13 ( 4 2 4 3 )
|
|
Number of external orbitals: 209 ( 68 37 68 36 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.83 sec, npass= 1 Memory used: 2.26 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.85566828
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.66D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions:30081479
|
|
|
|
Number of internal configurations: 3346574
|
|
Number of singly external configurations: 1574363064
|
|
Number of doubly external configurations: 1604063
|
|
Total number of contracted configurations: 1579313701
|
|
Total number of uncontracted configurations:***********
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62679492
|
|
Zeroth-order valence energy: -11.80143918
|
|
Zeroth-order total energy: -140.45142297
|
|
First-order energy: -86.40424531
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 284.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:68385774 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 1.04719132 -0.01415740 -226.86982568 -0.01415740 -0.54952296 0.47D-01 0.71D-01 1274.17
|
|
2 1 1 1.11986447 -0.58851565 -227.44418393 -0.57435825 0.00013896 0.54D-03 0.37D-03 2802.39
|
|
3 1 1 1.12095640 -0.59246341 -227.44813170 -0.00394777 -0.00282524 0.27D-04 0.57D-05 4327.56
|
|
4 1 1 1.12125558 -0.59266684 -227.44833513 -0.00020343 0.00002309 0.92D-06 0.51D-06 5845.85
|
|
5 1 1 1.12132579 -0.59269309 -227.44836138 -0.00002625 -0.00009236 0.69D-07 0.17D-07 7361.97
|
|
6 1 1 1.12133599 -0.59269639 -227.44836467 -0.00000330 0.00000011 0.36D-08 0.17D-08 8829.10
|
|
7 1 1 1.12133952 -0.59269749 -227.44836578 -0.00000111 -0.00000427 0.30D-09 0.80D-10 10307.64
|
|
8 1 1 1.12134002 -0.59269761 -227.44836590 -0.00000012 -0.00000004 0.20D-10 0.80D-11 11768.27
|
|
9 1 1 1.12134022 -0.59269767 -227.44836595 -0.00000005 -0.00000024 0.18D-11 0.50D-12 13233.68
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12134022 -0.55629560 -227.41196388
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00785009 0.00306009
|
|
Space S -0.17565334 0.04807922
|
|
Space P -0.37279217 0.07020092
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.8%
|
|
S 18.5% 47.3%
|
|
P 0.2% 24.1% 0.0%
|
|
|
|
Initialization: 2.4%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 13233.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00306009 gnorms= 0.04807922 gnormp= 0.07020092 gnorm= 1.12134022
|
|
ecorri= -0.00785009 ecorrs= -0.17565334 ecorrp= -0.37279217 ecorr= -0.59269767
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222020222200200 0.9311641
|
|
22222022222200000 -0.1308592
|
|
222220/\222200200 0.1216040
|
|
22222020222200/\0 0.1175394
|
|
222220//222200\\0 -0.1088555
|
|
22222002222200200 -0.0815901
|
|
222220/\222200/\0 -0.0639245
|
|
222220//222200\0\ -0.0587769
|
|
|
|
|
|
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 0.00306009 -0.00785008 0.57597009
|
|
Singles 0.04807922 -0.17565332 -0.37429496
|
|
Pairs 0.07020092 -0.37279216 -0.79437279
|
|
Total 1.12134022 -0.55629556 -0.59269767
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85566828
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.15894634
|
|
One electron energy -511.59403358
|
|
Two electron energy 182.16885649
|
|
Virial quotient -1.00127408
|
|
Correlation energy -0.59269767
|
|
!RSPT2 STATE 1.1 Energy -227.448365949736
|
|
|
|
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> -227.407018721050
|
|
|
|
Correlation energy -0.61825143
|
|
!RSPT3 STATE 1.1 Energy -227.473919715733
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 544.68 500 700 610 900 950 970 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 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143 2144
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 171989.06 171891.04 88.43 9.45 0.01
|
|
REAL TIME * 173582.20 SEC
|
|
DISK USED * 59.52 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 9
|
|
Maximum number of spin couplings: 1430
|
|
|
|
Reference space: 50248 conf 183816 CSFs
|
|
N elec internal: 2184497 conf 13373636 CSFs
|
|
N-1 el internal: 2701929 conf 30078035 CSFs
|
|
N-2 el internal: 1528290 conf 27756738 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 12
|
|
Maximum number of open shell orbitals in internal spaces: 16
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 13 ( 4 2 4 3 )
|
|
Number of external orbitals: 209 ( 68 37 68 36 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.68351612
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.43D-02
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions:30078035
|
|
|
|
Number of internal configurations: 3341544
|
|
Number of singly external configurations: 1574030904
|
|
Number of doubly external configurations: 1604063
|
|
Total number of contracted configurations: 1578976511
|
|
Total number of uncontracted configurations:***********
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62679492
|
|
Zeroth-order valence energy: -11.42541060
|
|
Zeroth-order total energy: -140.07539439
|
|
First-order energy: -86.60812173
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 283.96 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:68361801 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 1.05520986 -0.01656296 -226.70007908 -0.01656296 -0.56238847 0.55D-01 0.70D-01 1363.02
|
|
2 1 1 1.12876080 -0.60525030 -227.28876642 -0.58868734 0.00032355 0.67D-03 0.42D-03 2851.25
|
|
3 1 1 1.13026342 -0.60979462 -227.29331074 -0.00454432 -0.00314841 0.34D-04 0.67D-05 4380.00
|
|
4 1 1 1.13061434 -0.61003202 -227.29354815 -0.00023740 0.00003997 0.12D-05 0.72D-06 5906.39
|
|
5 1 1 1.13070153 -0.61006444 -227.29358057 -0.00003242 -0.00010752 0.10D-06 0.22D-07 7407.39
|
|
6 1 1 1.13071379 -0.61006842 -227.29358455 -0.00000398 0.00000091 0.51D-08 0.30D-08 8929.34
|
|
7 1 1 1.13071836 -0.61006986 -227.29358598 -0.00000144 -0.00000518 0.54D-09 0.13D-09 10448.95
|
|
8 1 1 1.13071899 -0.61007001 -227.29358613 -0.00000015 -0.00000000 0.34D-10 0.19D-10 11954.68
|
|
9 1 1 1.13071928 -0.61007009 -227.29358621 -0.00000007 -0.00000030 0.42D-11 0.10D-11 13384.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13071928 -0.57085430 -227.25437042
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00936142 0.00404718
|
|
Space S -0.19292091 0.05652847
|
|
Space P -0.36857198 0.07014364
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.4%
|
|
S 18.1% 46.9%
|
|
P 0.2% 24.3% 0.0%
|
|
|
|
Initialization: 2.4%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 13384.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00404718 gnorms= 0.05652847 gnormp= 0.07014364 gnorm= 1.13071928
|
|
ecorri= -0.00936142 ecorrs= -0.19292091 ecorrp= -0.36857198 ecorr= -0.61007009
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/222\00200 0.7936477
|
|
2222/0202222002\0 0.4356348
|
|
2222/022222200\00 0.2584694
|
|
2222/0\/2222002\0 0.1068431
|
|
222/20202222002\0 0.0909154
|
|
2222202/222/00\\0 0.0685493
|
|
222220/0222\00220 0.0682546
|
|
222220/2222\00/\0 0.0677359
|
|
222/2022222200\00 0.0632358
|
|
2222/02022220020\ 0.0565106
|
|
2222/0222222000\0 -0.0521707
|
|
222220/2222/00\\0 0.0504032
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00404718 -0.00936141 0.59006102
|
|
Singles 0.05652847 -0.19292088 -0.41234783
|
|
Pairs 0.07014364 -0.36857197 -0.78778327
|
|
Total 1.13071928 -0.57085426 -0.61007009
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.68351612
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.38164327
|
|
One electron energy -511.31016974
|
|
Two electron energy 182.03977240
|
|
Virial quotient -0.99961273
|
|
Correlation energy -0.61007009
|
|
!RSPT2 STATE 1.4 Energy -227.293586207195
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.4|H|1.4> -227.240854942076
|
|
|
|
Correlation energy -0.63019376
|
|
!RSPT3 STATE 1.4 Energy -227.313709886610
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 544.68 500 700 610 900 950 970 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 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143 2144
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 336707.74 164718.67 171891.04 88.43 9.45 0.01
|
|
REAL TIME * 339099.06 SEC
|
|
DISK USED * 59.52 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 9
|
|
Maximum number of spin couplings: 1430
|
|
|
|
Reference space: 50248 conf 183816 CSFs
|
|
N elec internal: 2184497 conf 13373636 CSFs
|
|
N-1 el internal: 2701929 conf 30078035 CSFs
|
|
N-2 el internal: 1528290 conf 27756738 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 12
|
|
Maximum number of open shell orbitals in internal spaces: 16
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 13 ( 4 2 4 3 )
|
|
Number of external orbitals: 209 ( 68 37 68 36 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -226.58547971
|
|
1 -226.68351612
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.94D-02
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions:30078035
|
|
|
|
Number of internal configurations: 3341544
|
|
Number of singly external configurations: 1574030904
|
|
Number of doubly external configurations: 1604063
|
|
Total number of contracted configurations: 1578976511
|
|
Total number of uncontracted configurations:***********
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62679492
|
|
Zeroth-order valence energy: -11.68526663
|
|
Zeroth-order total energy: -140.33525042
|
|
First-order energy: -86.25022929
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 278.44 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:68361801 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 2 1.06231567 -0.01869470 -226.60417441 -0.01869470 -0.56945417 0.62D-01 0.71D-01 3080.46
|
|
2 1 2 1.13731959 -0.61818586 -227.20366557 -0.59949116 -0.00069339 0.72D-03 0.39D-03 4509.83
|
|
3 1 2 1.13956467 -0.62292108 -227.20840079 -0.00473522 -0.00311652 0.35D-04 0.65D-05 5951.53
|
|
4 1 2 1.13994321 -0.62316723 -227.20864694 -0.00024616 -0.00001435 0.13D-05 0.69D-06 7392.21
|
|
5 1 2 1.14004752 -0.62320505 -227.20868476 -0.00003781 -0.00010579 0.11D-06 0.25D-07 8830.51
|
|
6 1 2 1.14006305 -0.62321005 -227.20868976 -0.00000500 -0.00000202 0.64D-08 0.36D-08 10267.46
|
|
7 1 2 1.14006900 -0.62321191 -227.20869162 -0.00000185 -0.00000519 0.77D-09 0.19D-09 11699.68
|
|
8 1 2 1.14006995 -0.62321216 -227.20869187 -0.00000025 -0.00000020 0.58D-10 0.33D-10 13132.19
|
|
9 1 2 1.14007038 -0.62321227 -227.20869198 -0.00000012 -0.00000032 0.83D-11 0.23D-11 14549.28
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.14007038 -0.58119116 -227.16667087
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00987602 0.00465134
|
|
Space S -0.20452625 0.06459475
|
|
Space P -0.36678889 0.07082430
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 17.8%
|
|
S 16.3% 41.5%
|
|
P 0.2% 20.6% 0.0%
|
|
|
|
Initialization: 2.2%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 14549.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00465134 gnorms= 0.06459475 gnormp= 0.07082430 gnorm= 1.14007038
|
|
ecorri= -0.00987602 ecorrs= -0.20452625 ecorrp= -0.36678889 ecorr= -0.62321227
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/0202222002\0 0.7476995
|
|
2222/022222200\00 -0.3772119
|
|
2222202/222\00200 -0.3071110
|
|
222220/2222\00200 0.1945429
|
|
2222202/222/00\\0 0.1589728
|
|
2222202/222\00/\0 0.1391982
|
|
2222/0/\2222002\0 0.1097919
|
|
2222002/2222\0200 0.0951734
|
|
2222/020222200\20 0.0951619
|
|
2222/020222/\02\0 0.0817627
|
|
2222/0022222002\0 -0.0761968
|
|
2222/0222222000\0 -0.0552720
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00465134 -0.00987601 0.60203206
|
|
Singles 0.06459475 -0.20452620 -0.43862764
|
|
Pairs 0.07082430 -0.36678887 -0.78661669
|
|
Total 1.14007038 -0.58119108 -0.62321227
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.58547971
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.29593881
|
|
One electron energy -510.83975025
|
|
Two electron energy 181.65424713
|
|
Virial quotient -0.99961615
|
|
Correlation energy -0.62321227
|
|
!RSPT2 STATE 2.4 Energy -227.208691981631
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.4|H|2.4> -227.146724617788
|
|
|
|
Correlation energy -0.63985872
|
|
!RSPT3 STATE 2.4 Energy -227.225338427488
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 544.68 500 700 610 900 950 970 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 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143 2144
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 497655.86 160948.12 164718.67 171891.04 88.43 9.45 0.01
|
|
REAL TIME * 502269.50 SEC
|
|
DISK USED * 59.58 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -227.225338427488
|
|
|
|
RS3 RS3 RS3 MULTI
|
|
-227.22533843 -227.31370989 -227.47391972 -226.58547971
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|