824 lines
37 KiB
Plaintext
824 lines
37 KiB
Plaintext
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Working directory : /state/partition2/1191077/molpro.XQpSuPNHBQ/
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Global scratch directory : /state/partition2/1191077/molpro.XQpSuPNHBQ/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1191077/molpro.XQpSuPNHBQ/
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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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***,s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,2Ag calculation with IPEA
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memory,3000,m
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file,2,tetra_cas10_avtz_2ag.wfu
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GEOMTYP=xyz
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.0000000000 0.0000000000 1.2605433161
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C 0.0000000000 0.0000000000 -1.2605433161
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N 0.0000000000 1.1942113802 0.6613300177
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N 0.0000000000 -1.1942113802 0.6613300177
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N 0.0000000000 1.1942113802 -0.6613300177
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N 0.0000000000 -1.1942113802 -0.6613300177
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H 0.0000000000 0.0000000000 2.3381742738
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H 0.0000000000 0.0000000000 -2.3381742738}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,2,4,1,5,2,3,1
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closed,5,0,3,0,4,0,2,0
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wf,42,1,0
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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,42,1,0
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state,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,2Ag calculation with IPEA
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64 bit serial version DATE: 01-Dec-21 TIME: 16:55:45
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 3000 MW
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Total memory per node: 3000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 3000.0 MW
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Permanent file 2 tetra_cas10_avtz_2ag.wfu assigned. Implementation=df Size= 2.60 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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_MODUL_NECI = 1.00000000
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_MODUL_AIMS = 1.00000000
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_BASIS = AUG-CC-PVTZ
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_BASINP = 610.00000000
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(2) = 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_EHOMO = -0.41619490
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_ELUMO = 0.03523420
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_ENERGY(1:2) = -294.78606365 -294.58691002
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.85767471
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_EPS1(1:6) = -15.64190082 -11.33851530 -1.42427700 -0.92667501 -0.63666877 -0.63095153
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_EPS2(1:2) = -0.64315849 0.11645563
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_EPS3(1:4) = -15.64193335 -1.31915498 -0.76519084 -0.53787441
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_EPS4 = -0.50084903
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_EPS5(1:5) = -15.64108086 -11.33854202 -1.17792189 -0.69099388 -0.47654638
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_EPS6(1:2) = -0.44242709 0.29819169
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_EPS7(1:3) = -15.64108201 -1.01104676 -0.28423455
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_EPS8 = -0.11448506
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20150010D+07
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_DATE = 17-Oct-18
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /tmpdir/boggio/693931/molpro.xml
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_PGROUP = D2h
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_TIME = 21:46:57
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_LIBMOL = /eos3/p1048/thierry/PROGRAMS/Molpro2015/lib/
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_MAXIT_ZMP = 500.00000000
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_MAXDIS_ZMP = 100.00000000
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_ACCU_ZMP = 14.00000000
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_SHIFTA_ZMP = -100.00000000
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_KSPACETIME = 0.00000000
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_RSPACETIME = 0.00000000
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_EMBE_TOTAL = 0.00000000
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_EMBE_HF = 0.00000000
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_IFASTLATGRAD = 0.00000000
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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 2.60 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.11 0.01
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REAL TIME * 0.15 SEC
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DISK USED * 14.08 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 2.382081636
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2 C 6.00 0.000000000 0.000000000 -2.382081636
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3 N 7.00 0.000000000 2.256732443 1.249732611
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4 N 7.00 0.000000000 -2.256732443 1.249732611
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5 N 7.00 0.000000000 2.256732443 -1.249732611
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6 N 7.00 0.000000000 -2.256732443 -1.249732611
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7 H 1.00 0.000000000 0.000000000 4.418509009
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8 H 1.00 0.000000000 0.000000000 -4.418509009
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Bond lengths in Bohr (Angstrom)
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1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252
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( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794)
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2-8 2.036427373 3-5 2.499465223 4-6 2.499465223
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( 1.077630958) ( 1.322660035) ( 1.322660035)
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Bond angles
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1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899
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3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202
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5-2-8 116.64588899 6-2-8 116.64588899
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 456
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NUMBER OF SYMMETRY AOS: 398
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NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au )
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NUCLEAR REPULSION ENERGY 212.85767471
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Eigenvalues of metric
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1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02
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2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01
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3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02
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4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00
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5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03
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6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01
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7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02
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8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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1286.341 MB (compressed) written to integral file ( 64.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.56 SEC, REAL TIME: 9.13 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.89 SEC, REAL TIME: 3.60 SEC
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FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 922.65 500 700 610 900 950 970 1002 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 2.60 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 25.70 25.59 0.01
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REAL TIME * 29.46 SEC
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DISK USED * 3.17 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 14 ( 5 0 3 0 4 0 2 0 )
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Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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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 0.50000
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Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 4722
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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 12 33 0 -294.68648684 -294.68648684 -0.00000000 0.00004394 0.00000000 0.00000001 0.97E-07 2.09
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-08)
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Final energy: -294.68648684
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 3 1 s 0.99930
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2.1 2.00000 0.00000 1 1 s 1.00044
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3.1 2.00000 0.00000 1 2 s 0.41688 3 2 s 0.75587
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4.1 2.00000 0.00000 1 2 s 0.62980 3 1 pz 0.62212 7 1 s 0.40163
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5.1 2.00000 0.00000 1 1 pz 0.63348 3 1 py 0.27524 3 1 pz -0.51253 7 1 s 0.70613
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7 3 s -0.37346
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6.1 1.00000 0.00000 3 2 s 0.47322 3 1 py 0.59798 3 1 pz 0.45033
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1.2 1.00000 0.00000 1 1 px 0.45289 3 1 px 0.68732
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2.2 1.00000 0.00000 1 1 px 0.89366 3 1 px -0.77216
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1.3 2.00000 0.00000 3 1 s 0.99930
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2.3 2.00000 0.00000 1 1 py 0.25399 3 2 s 0.87953 3 1 pz -0.25647
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3.3 2.00000 0.00000 1 1 py 0.52895 3 1 py -0.26115 3 1 pz 0.79461
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4.3 1.00000 0.00000 3 1 py 0.81060 3 1 pz 0.34788
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1.4 1.00000 0.00000 3 1 px 0.88217
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1.5 2.00000 0.00000 3 1 s 0.99922
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2.5 2.00000 0.00000 1 1 s 1.00084
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3.5 2.00000 0.00000 1 2 s 0.70616 3 2 s 0.60356
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4.5 2.00000 0.00000 1 1 pz 0.67461 3 2 s -0.34849 7 1 s 0.78462 7 3 s -0.45616
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5.5 1.00000 0.00000 1 2 s -0.41436 3 2 s 0.59963 3 4 s 0.32742 3 5 s 0.56896
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3 1 pz 0.25336 3 1 py 0.68090
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1.6 1.00000 0.00000 1 1 px 0.68565 3 1 px 0.58400
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2.6 1.00000 0.00000 1 1 px -0.72207 3 1 px 1.09425
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1.7 2.00000 0.00000 3 1 s 0.99841
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2.7 2.00000 0.00000 1 1 py 0.51685 3 2 s 0.79480 3 1 pz 0.29998 3 3 pz -0.27523
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3.7 1.00000 0.00000 1 1 py -0.45958 3 2 s 0.40425 3 5 s 0.25881 3 1 py 0.89312
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1.8 1.00000 0.00000 3 1 px 1.02148
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 2 20 2 0 0.92470530 0.03362872
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2 20 2 2 2 20 0 2 -0.04247804 0.85571609
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2 20 0 2 2 20 2 2 -0.00423017 -0.20949972
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2 20 2 2 0 20 2 2 -0.02290573 -0.20724703
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2 20 2 0 2 20 2 2 -0.17700890 -0.02549623
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2 22 2 2 2 00 2 0 -0.12541572 -0.00391061
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2 2a 2 b 2 a0 2 b 0.11079188 0.00756338
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2 2b 2 a 2 b0 2 a 0.11079188 0.00756338
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2 20 2 2 a 2a b b -0.02339806 0.10647290
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2 20 2 2 b 2b a a -0.02339806 0.10647290
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2 22 2 2 2 00 0 2 0.00530899 -0.09270018
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b 2b 2 2 2 20 a a 0.01413863 -0.09016592
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a 2a 2 2 2 20 b b 0.01413863 -0.09016592
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2 20 2 2 2 22 0 0 -0.01360376 -0.08927459
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2 2b 2 a 2 a0 2 b -0.07864929 -0.00313064
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2 2a 2 b 2 b0 2 a -0.07864929 -0.00313064
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2 a0 2 b 2 2a 2 b 0.07521440 0.00619920
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2 b0 2 a 2 2b 2 a 0.07521440 0.00619920
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2 2a 2 b a 20 b 2 -0.00188569 0.06745117
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2 2b 2 a b 20 a 2 -0.00188569 0.06745117
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2 ba 2 2 2 ab 2 0 -0.06449531 -0.00302493
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2 ab 2 2 2 ba 2 0 -0.06449531 -0.00302493
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a 2b 2 2 2 20 b a -0.01366785 0.06095685
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b 2a 2 2 2 20 a b -0.01366785 0.06095685
|
|
2 20 2 2 0 22 2 0 -0.01850335 0.05842870
|
|
2 2b b 2 a 20 2 a -0.00899080 -0.05749915
|
|
2 2a a 2 b 20 2 b -0.00899080 -0.05749915
|
|
2 20 2 2 2 00 2 2 -0.05723506 -0.00655629
|
|
2 20 2 2 b 2a a b 0.02106363 -0.05542167
|
|
2 20 2 2 a 2b b a 0.02106363 -0.05542167
|
|
2 b0 2 a 2 2a 2 b -0.05375637 -0.00358303
|
|
2 a0 2 b 2 2b 2 a -0.05375637 -0.00358303
|
|
2 2a 2 b 2 2b 0 a 0.00021294 -0.05366371
|
|
2 2b 2 a 2 2a 0 b 0.00021294 -0.05366371
|
|
2 2a b 2 a 20 2 b 0.01219927 0.05197713
|
|
2 2b a 2 b 20 2 a 0.01219927 0.05197713
|
|
2 20 2 2 b 2a b a 0.00233443 -0.05105122
|
|
2 20 2 2 a 2b a b 0.00233443 -0.05105122
|
|
|
|
Energy: -294.78606365 -294.58691003
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.786063650859
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.38168471
|
|
One electron energy -820.88158075
|
|
Two electron energy 313.23784239
|
|
Virial ratio 2.00137366
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -294.586910025845
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.18778736
|
|
One electron energy -821.19876886
|
|
Two electron energy 313.75418413
|
|
Virial ratio 2.00135669
|
|
|
|
!MCSCF STATE 2.1 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 -15.64190 3 1 s 0.99930
|
|
2.1 2.00000 -11.33852 1 1 s 1.00044
|
|
3.1 2.00000 -1.42428 1 2 s 0.41688 3 2 s 0.75587
|
|
4.1 2.00000 -0.92668 1 2 s 0.62980 3 1 pz 0.62212 7 1 s 0.40163
|
|
5.1 2.00000 -0.63667 1 1 pz 0.63348 3 1 py 0.27524 3 1 pz -0.51253 7 1 s 0.70613
|
|
7 3 s -0.37346
|
|
6.1 1.97276 -0.63095 3 2 s 0.47322 3 1 py 0.59798 3 1 pz 0.45033
|
|
1.2 1.96474 -0.64347 1 1 px 0.43457 3 1 px 0.70292
|
|
2.2 0.11567 0.11677 1 1 px 0.90271 3 1 px -0.75799
|
|
1.3 2.00000 -15.64193 3 1 s 0.99930
|
|
2.3 2.00000 -1.31915 1 1 py 0.25399 3 2 s 0.87953 3 1 pz -0.25647
|
|
3.3 2.00000 -0.76519 1 1 py 0.52895 3 1 py -0.26115 3 1 pz 0.79461
|
|
4.3 1.93855 -0.53787 3 1 py 0.81060 3 1 pz 0.34788
|
|
1.4 1.90445 -0.50085 3 1 px 0.88217
|
|
1.5 2.00000 -15.64108 3 1 s 0.99922
|
|
2.5 2.00000 -11.33854 1 1 s 1.00084
|
|
3.5 2.00000 -1.17792 1 2 s 0.70616 3 2 s 0.60356
|
|
4.5 2.00000 -0.69099 1 1 pz 0.67461 3 2 s -0.34849 7 1 s 0.78462 7 3 s -0.45616
|
|
5.5 1.90660 -0.47655 1 2 s -0.41436 3 2 s 0.59963 3 4 s 0.32742 3 5 s 0.56896
|
|
3 1 pz 0.25336 3 1 py 0.68090
|
|
1.6 1.92617 -0.44265 1 1 px 0.67308 3 1 px 0.60281
|
|
2.6 0.08894 0.29841 1 1 px -0.73381 3 1 px 1.08400
|
|
1.7 2.00000 -15.64108 3 1 s 0.99841
|
|
2.7 2.00000 -1.01105 1 1 py 0.51685 3 2 s 0.79480 3 1 pz 0.29998 3 3 pz -0.27523
|
|
3.7 1.17451 -0.28423 1 1 py -0.45958 3 2 s 0.40425 3 5 s 0.25881 3 1 py 0.89312
|
|
1.8 1.00761 -0.11449 3 1 px 1.02148
|
|
|
|
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
|
|
=============================
|
|
|
|
2 20 2 2 2 20 2 0 0.92317986 0.03363506
|
|
2 20 2 2 2 20 0 2 -0.04236927 0.85496277
|
|
2 20 0 2 2 20 2 2 -0.00418578 -0.20922718
|
|
2 20 2 2 0 20 2 2 -0.02282620 -0.20745511
|
|
2 20 2 0 2 20 2 2 -0.17658540 -0.02542229
|
|
2 22 2 2 2 00 2 0 -0.12541572 -0.00391061
|
|
2 2a 2 b 2 a0 2 b 0.11069285 0.00755383
|
|
2 2b 2 a 2 b0 2 a 0.11069285 0.00755383
|
|
2 20 2 2 a 2a b b -0.02338201 0.10684253
|
|
2 20 2 2 b 2b a a -0.02338201 0.10684253
|
|
2 22 2 2 2 00 0 2 0.00530899 -0.09270018
|
|
a 2a 2 2 2 20 b b 0.01412533 -0.09063802
|
|
b 2b 2 2 2 20 a a 0.01412533 -0.09063802
|
|
2 20 2 2 2 22 0 0 -0.01361350 -0.08948580
|
|
2 2b 2 a 2 a0 2 b -0.07858226 -0.00311698
|
|
2 2a 2 b 2 b0 2 a -0.07858226 -0.00311698
|
|
2 a0 2 b 2 2a 2 b 0.07514039 0.00619443
|
|
2 b0 2 a 2 2b 2 a 0.07514039 0.00619443
|
|
2 2a 2 b a 20 b 2 -0.00195969 0.06783517
|
|
2 2b 2 a b 20 a 2 -0.00195969 0.06783517
|
|
2 ba 2 2 2 ab 2 0 -0.06357869 -0.00303606
|
|
2 ab 2 2 2 ba 2 0 -0.06357869 -0.00303606
|
|
a 2b 2 2 2 20 b a -0.01365581 0.06138719
|
|
b 2a 2 2 2 20 a b -0.01365581 0.06138719
|
|
2 20 2 2 0 22 2 0 -0.01851424 0.05877955
|
|
2 2b b 2 a 20 2 a -0.00896618 -0.05785348
|
|
2 2a a 2 b 20 2 b -0.00896618 -0.05785348
|
|
2 20 2 2 2 00 2 2 -0.05752243 -0.00655124
|
|
2 20 2 2 b 2a a b 0.02105183 -0.05582815
|
|
2 20 2 2 a 2b b a 0.02105183 -0.05582815
|
|
2 2a 2 b 2 2b 0 a 0.00019963 -0.05378282
|
|
2 2b 2 a 2 2a 0 b 0.00019963 -0.05378282
|
|
2 b0 2 a 2 2a 2 b -0.05369966 -0.00358694
|
|
2 a0 2 b 2 2b 2 a -0.05369966 -0.00358694
|
|
2 2a b 2 a 20 2 b 0.01217843 0.05228150
|
|
2 2b a 2 b 20 2 a 0.01217843 0.05228150
|
|
2 20 2 2 b 2a b a 0.00233018 -0.05101438
|
|
2 20 2 2 a 2b a b 0.00233018 -0.05101438
|
|
|
|
Energy: -294.78606365 -294.58691003
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 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 4.93 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 29.25 3.54 25.59 0.01
|
|
REAL TIME * 33.37 SEC
|
|
DISK USED * 3.17 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: 2 Roots: 1 2
|
|
Number of reference states: 2 Roots: 1 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.18 sec, npass= 1 Memory used: 2.46 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78606365
|
|
2 -294.58691003
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-02
|
|
Number of N-2 electron functions: 648
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 3641580
|
|
Total number of contracted configurations: 16959917
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 0.500000 0.500000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.51D-07 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34626685
|
|
Zeroth-order valence energy: -15.62928280 -15.30560510
|
|
Zeroth-order total energy: -151.11787494 -150.79419724
|
|
First-order energy: -143.66818871 -143.79271278
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16789701 words, CPU-Time: 1.74 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1098053 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 1.07238849 -0.02171655 -294.80778020 -0.02171655 -0.93193778 0.72D-01 0.17D+00 13.42
|
|
1 2 2 1.09098234 -0.02729470 -294.61420473 -0.02729470 -0.95598909 0.91D-01 0.16D+00 13.42
|
|
2 1 1 1.24168583 -1.00585081 -295.79191446 -0.98413427 0.00081986 0.12D-03 0.13D-03 45.52
|
|
2 2 2 1.25545304 -1.03220299 -295.61911302 -1.00490829 0.00243181 0.24D-03 0.17D-03 45.52
|
|
3 1 1 1.24150069 -1.00651750 -295.79258115 -0.00066668 -0.00060760 0.16D-05 0.26D-06 77.22
|
|
3 2 2 1.25523160 -1.03318944 -295.62009947 -0.00098645 -0.00089144 0.33D-05 0.44D-06 77.22
|
|
4 1 1 1.24154880 -1.00653616 -295.79259981 -0.00001866 0.00000606 0.99D-08 0.53D-08 108.76
|
|
4 2 2 1.25529877 -1.03321726 -295.62012729 -0.00002782 0.00002013 0.32D-07 0.10D-07 108.76
|
|
5 1 1 1.24155023 -1.00653663 -295.79260028 -0.00000047 -0.00000370 0.15D-09 0.33D-10 140.30
|
|
5 2 2 1.25530062 -1.03321790 -295.62012793 -0.00000064 -0.00000694 0.61D-09 0.77D-10 140.30
|
|
6 1 1 1.24155049 -1.00653670 -295.79260035 -0.00000008 0.00000005 0.20D-11 0.60D-12 172.89
|
|
6 2 2 1.25530101 -1.03321802 -295.62012804 -0.00000011 0.00000021 0.11D-10 0.17D-11 172.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24155049 -0.93407155 -295.72013520
|
|
6 2 2 1.25530101 -0.95662771 -295.54353774
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00422077 0.00187569
|
|
Space S -0.19011915 0.07207873
|
|
Space P -0.73973164 0.16759607
|
|
|
|
Energy contributions for state 2.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00473805 0.00254958
|
|
Space S -0.22615616 0.08937865
|
|
Space P -0.72573350 0.16337277
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.3%
|
|
S 8.6% 6.5%
|
|
P 0.2% 75.8% 0.8%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 172.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00187569 gnorms= 0.07207873 gnormp= 0.16759607 gnorm= 1.24155049
|
|
ecorri= -0.00422077 ecorrs= -0.19011915 ecorrp= -0.73973164 ecorr= -1.00653670
|
|
|
|
gnormi= 1.00254958 gnorms= 0.08937865 gnormp= 0.16337277 gnorm= 1.25530101
|
|
ecorri= -0.00473805 ecorrs= -0.22615616 ecorrp= -0.72573350 ecorr= -1.03321802
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9231799 0.0336353
|
|
222220222222220202 -0.0423693 0.8549639
|
|
222220220222220222 -0.0041858 -0.2092304
|
|
222220222222020222 -0.0228262 -0.2074456
|
|
22222/222\222/022\ 0.1892751 0.0106711
|
|
222220222222/2/2\\ -0.0404988 0.1850607
|
|
222220222022220222 -0.1765854 -0.0254231
|
|
222/2/2222222202\\ 0.0244658 -0.1569863
|
|
2222/0222\2222/22\ 0.1288400 0.0097816
|
|
222222222222200220 -0.1254157 -0.0039102
|
|
22222/222\22/202\2 -0.0043456 0.1174125
|
|
22222/22/222\2022\ -0.0155299 -0.1002009
|
|
222222222222200202 0.0053090 -0.0926992
|
|
222220222222222200 -0.0136135 -0.0894821
|
|
2222//2222222\\220 0.0808639 0.0038012
|
|
2222/\2222222/\220 0.0804706 0.0038777
|
|
22222/222\2222/20\ 0.0002674 0.0722616
|
|
222/2022\22222/22\ 0.0148724 0.0699694
|
|
222/20222/2222\2\2 -0.0004599 -0.0686439
|
|
2222//2222222\\202 -0.0035975 0.0643702
|
|
22222/222\2202/22\ 0.0021220 -0.0621142
|
|
22222/222/2222\20\ -0.0011547 0.0611472
|
|
222220222222022220 -0.0185142 0.0587788
|
|
222220222222200222 -0.0575224 -0.0065517
|
|
222/20222\2222/2\2 0.0013823 0.0567541
|
|
22222/222/222\022\ -0.0556172 -0.0076854
|
|
22222022//22\2\222 0.0025728 -0.0554002
|
|
2222/\2222222/\202 -0.0031391 0.0551414
|
|
2222202222222/\220 -0.0530625 0.0020375
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00187569 -0.00422077 0.20365987
|
|
Singles 0.07207873 -0.19011913 -0.40973711
|
|
Pairs 0.16759607 -0.00309912 -0.80045947
|
|
Total 1.24155049 -0.19743901 -1.00653670
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78606365
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.02758585
|
|
One electron energy -820.52482861
|
|
Two electron energy 311.87455355
|
|
Virial quotient -1.00259303
|
|
Correlation energy -1.00653670
|
|
!RSPT2 STATE 1.1 Energy -295.792600352322
|
|
|
|
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
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00254958 -0.00473805 1.02298315
|
|
Singles 0.08937865 -0.22615610 -0.48852566
|
|
Pairs 0.16337277 -0.72573347 -1.56767551
|
|
Total 1.25530101 -0.95662762 -1.03321802
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.58691003
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.81769098
|
|
One electron energy -820.61936444
|
|
Two electron energy 312.14156169
|
|
Virial quotient -1.00272181
|
|
Correlation energy -1.03321802
|
|
!RSPT2 STATE 2.1 Energy -295.620128042903
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT overlap <2.1||1.1> 0.000884057370
|
|
|
|
!RSPT expec <1.1|H|1.1> -295.612142317082
|
|
!RSPT trans <2.1|H|1.1> -0.260775989726
|
|
!RSPT expec <2.1|H|2.1> -295.420548939344
|
|
|
|
Correlation energy -1.02561837
|
|
!RSPT3 STATE 1.1 Energy -295.811682016124
|
|
|
|
Correlation energy -1.04646774
|
|
!RSPT3 STATE 2.1 Energy -295.633377761262
|
|
|
|
|
|
Norm of relaxed reference (orig): 1.00000000 1.00000000
|
|
Norm of relaxed reference (rot): 0.80544824 0.79661921
|
|
|
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Mixing coefficients for state 1.1: 0.89746450 -0.00238877
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|
Mixing coefficients for state 2.1: 0.00160855 0.89253382
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|
|
|
!RSPT2 (rotated) STATE 1.1 Energy -295.720124236898
|
|
!RSPT3 (rotated) STATE 1.1 Energy -295.811679287939
|
|
Reference energy (rotated): -294.78606224
|
|
!RSPT2 (rotated) STATE 2.1 Energy -295.543544776671
|
|
!RSPT3 (rotated) STATE 2.1 Energy -295.633380102555
|
|
Reference energy (rotated): -294.58691067
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 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 4.93 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 1446.97 1417.72 3.54 25.59 0.01
|
|
REAL TIME * 1466.89 SEC
|
|
DISK USED * 3.17 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.633380102555
|
|
|
|
RS3 MULTI
|
|
-295.63338010 -294.58691003
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|