838 lines
38 KiB
Plaintext
838 lines
38 KiB
Plaintext
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Working directory : /state/partition1/1191645/molpro.hRiwszl0VI/
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Global scratch directory : /state/partition1/1191645/molpro.hRiwszl0VI/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1191645/molpro.hRiwszl0VI/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,2Ag calculation without 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
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wf,42,1,0
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state,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,2Ag calculation without IPE
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64 bit serial version DATE: 05-Dec-21 TIME: 22:29:22
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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= 4.93 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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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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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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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 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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_FNUC = 0.00000000
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_BASIS = AVTZ
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_NELEC = 42.00000000
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_PROGRAM = RS3
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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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_EMP2(1:2) = -295.79260035 -295.62012804
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_EMP2R(1:2) = -295.72012424 -295.54354478
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_EMP3(1:2) = -295.81168202 -295.63337776
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_EMP3R(1:2) = -295.81167929 -295.63338010
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_ENERGC(1:2) = -295.61214232 -295.42054894
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_ENERGR(1:2) = -294.78606365 -294.58691003
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_ENERGRR(1:2) = -294.78606224 -294.58691067
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_ENERGU(1:2) = -295.72013520 -295.54353774
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_ENERGY(1:2) = -295.81167929 -295.63338010
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_ENERGY_METHOD = RS3
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -294.68648684
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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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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_ROOT(1:2) = 1.00000000 2.00000000
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_STATUS = 1.00000000
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_HMAT(1:3) = -295.61214232 -0.26077599 -295.42054894
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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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_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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_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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_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 4.93 500 610 700 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 * 0.42 SEC
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DISK USED * 16.42 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: 7.66 SEC, REAL TIME: 9.86 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 3.44 SEC, REAL TIME: 4.48 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 4.93 500 610 700 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 * 26.93 26.82 0.01
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REAL TIME * 32.53 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/CANONICAL (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 0.00004490 0.00000000 0.00000001 0.54E-09 2.34
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.52E-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 0.43457 3 1 px 0.70292
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2.2 1.00000 0.00000 1 1 px 0.90271 3 1 px -0.75799
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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 0.67308 3 1 px 0.60281
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2.6 1.00000 0.00000 1 1 px -0.73381 3 1 px 1.08400
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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 0.92317986 0.03363506
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2 20 2 2 2 20 0 2 -0.04236927 0.85496277
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2 20 0 2 2 20 2 2 -0.00418578 -0.20922718
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2 20 2 2 0 20 2 2 -0.02282620 -0.20745511
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2 20 2 0 2 20 2 2 -0.17658540 -0.02542229
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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 0.11069285 0.00755383
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2 2b 2 a 2 b0 2 a 0.11069285 0.00755383
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2 20 2 2 a 2a b b -0.02338201 0.10684252
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2 20 2 2 b 2b a a -0.02338201 0.10684252
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2 22 2 2 2 00 0 2 0.00530899 -0.09270018
|
|
b 2b 2 2 2 20 a a 0.01412533 -0.09063802
|
|
a 2a 2 2 2 20 b b 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 ab 2 2 2 ba 2 0 -0.06357869 -0.00303606
|
|
2 ba 2 2 2 ab 2 0 -0.06357869 -0.00303606
|
|
b 2a 2 2 2 20 a b -0.01365581 0.06138719
|
|
a 2b 2 2 2 20 b a -0.01365581 0.06138719
|
|
2 20 2 2 0 22 2 0 -0.01851424 0.05877955
|
|
2 2a a 2 b 20 2 b -0.00896618 -0.05785348
|
|
2 2b b 2 a 20 2 a -0.00896618 -0.05785348
|
|
2 20 2 2 2 00 2 2 -0.05752243 -0.00655124
|
|
2 20 2 2 a 2b b a 0.02105183 -0.05582815
|
|
2 20 2 2 b 2a a b 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 a0 2 b 2 2b 2 a -0.05369966 -0.00358694
|
|
2 b0 2 a 2 2a 2 b -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 -0.05101437
|
|
2 20 2 2 a 2b a b 0.00233018 -0.05101437
|
|
|
|
Energy: -294.78606365 -294.58691003
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.786063650865
|
|
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 -294.586910025840
|
|
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 0.10684252
|
|
2 20 2 2 b 2b a a -0.02338201 0.10684252
|
|
2 22 2 2 2 00 0 2 0.00530899 -0.09270018
|
|
b 2b 2 2 2 20 a a 0.01412533 -0.09063802
|
|
a 2a 2 2 2 20 b b 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 ab 2 2 2 ba 2 0 -0.06357869 -0.00303606
|
|
2 ba 2 2 2 ab 2 0 -0.06357869 -0.00303606
|
|
b 2a 2 2 2 20 a b -0.01365581 0.06138719
|
|
a 2b 2 2 2 20 b a -0.01365581 0.06138719
|
|
2 20 2 2 0 22 2 0 -0.01851424 0.05877955
|
|
2 2a a 2 b 20 2 b -0.00896618 -0.05785348
|
|
2 2b b 2 a 20 2 a -0.00896618 -0.05785348
|
|
2 20 2 2 2 00 2 2 -0.05752243 -0.00655124
|
|
2 20 2 2 a 2b b a 0.02105183 -0.05582815
|
|
2 20 2 2 b 2a a b 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 a0 2 b 2 2b 2 a -0.05369966 -0.00358694
|
|
2 b0 2 a 2 2a 2 b -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 -0.05101437
|
|
2 20 2 2 a 2b a b 0.00233018 -0.05101437
|
|
|
|
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 * 30.50 3.56 26.82 0.01
|
|
REAL TIME * 36.75 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)
|
|
|
|
|
|
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: 1.19 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= 0.50D-07 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34626685
|
|
Zeroth-order valence energy: -22.77475722 -22.38467894
|
|
Zeroth-order total energy: -158.26334936 -157.87327108
|
|
First-order energy: -136.52271429 -136.71363894
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16789701 words, CPU-Time: 1.85 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 1.08180140 -0.02454042 -294.81060407 -0.02454042 -0.94657302 0.82D-01 0.17D+00 15.59
|
|
1 2 2 1.10764975 -0.03229492 -294.61920495 -0.03229492 -0.97632955 0.11D+00 0.17D+00 15.59
|
|
2 1 1 1.25452818 -1.02453095 -295.81059460 -0.99999053 0.00081593 0.15D-03 0.15D-03 51.54
|
|
2 2 2 1.27564878 -1.05854636 -295.64545638 -1.02625143 0.00278905 0.36D-03 0.21D-03 51.54
|
|
3 1 1 1.25439379 -1.02530126 -295.81136491 -0.00077031 -0.00068358 0.21D-05 0.31D-06 85.29
|
|
3 2 2 1.27562620 -1.05981283 -295.64672285 -0.00126647 -0.00108507 0.63D-05 0.67D-06 85.29
|
|
4 1 1 1.25444809 -1.02532268 -295.81138633 -0.00002142 0.00000643 0.15D-07 0.70D-08 112.63
|
|
4 2 2 1.27570100 -1.05984655 -295.64675658 -0.00003372 0.00002869 0.86D-07 0.22D-07 112.63
|
|
5 1 1 1.25445026 -1.02532338 -295.81138703 -0.00000070 -0.00000450 0.25D-09 0.44D-10 155.97
|
|
5 2 2 1.27570677 -1.05984845 -295.64675848 -0.00000190 -0.00001040 0.28D-08 0.22D-09 155.97
|
|
6 1 1 1.25445060 -1.02532347 -295.81138713 -0.00000009 0.00000006 0.36D-11 0.91D-12 196.34
|
|
6 2 2 1.27570719 -1.05984857 -295.64675860 -0.00000012 0.00000041 0.75D-10 0.12D-10 196.34
|
|
7 1 1 1.25445063 -1.02532348 -295.81138713 -0.00000001 -0.00000004 0.76D-13 0.12D-13 224.40
|
|
7 2 2 1.27570725 -1.05984853 -295.64675856 0.00000004 -0.00000010 0.25D-11 0.19D-12 224.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.25445063 -0.94898829 -295.73505195
|
|
7 2 2 1.27570725 -0.97713636 -295.56404638
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00456143 0.00223045
|
|
Space S -0.19970448 0.08153964
|
|
Space P -0.74472239 0.17068053
|
|
|
|
Energy contributions for state 2.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00536262 0.00341988
|
|
Space S -0.24077041 0.10561315
|
|
Space P -0.73100333 0.16667422
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.1%
|
|
S 8.1% 6.1%
|
|
P 0.2% 77.5% 0.7%
|
|
|
|
Initialization: 1.9%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 224.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00223045 gnorms= 0.08153964 gnormp= 0.17068053 gnorm= 1.25445063
|
|
ecorri= -0.00456143 ecorrs= -0.19970448 ecorrp= -0.74472239 ecorr= -1.02532348
|
|
|
|
gnormi= 1.00341988 gnorms= 0.10561315 gnormp= 0.16667422 gnorm= 1.27570725
|
|
ecorri= -0.00536262 ecorrs= -0.24077041 ecorrp= -0.73100333 ecorr= -1.05984853
|
|
|
|
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 0.00223045 -0.00456143 0.21438323
|
|
Singles 0.08153964 -0.19970448 -0.43153681
|
|
Pairs 0.17068053 -0.00327938 -0.80816991
|
|
Total 1.25445063 -0.20754528 -1.02532348
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78606365
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.03564040
|
|
One electron energy -820.52305783
|
|
Two electron energy 311.85399599
|
|
Virial quotient -1.00262933
|
|
Correlation energy -1.02532348
|
|
!RSPT2 STATE 1.1 Energy -295.811387134256
|
|
|
|
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 0.00341988 -0.00536262 1.04821543
|
|
Singles 0.10561315 -0.24077041 -0.52230206
|
|
Pairs 0.16667422 -0.73100333 -1.58576191
|
|
Total 1.27570725 -0.97713636 -1.05984853
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.58691003
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.82163502
|
|
One electron energy -820.57654274
|
|
Two electron energy 312.07210948
|
|
Virial quotient -1.00279872
|
|
Correlation energy -1.05984853
|
|
!RSPT2 STATE 2.1 Energy -295.646758559999
|
|
|
|
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> 0.001162714689
|
|
|
|
!RSPT expec <1.1|H|1.1> -295.604271579417
|
|
!RSPT trans <2.1|H|1.1> -0.342866688943
|
|
!RSPT expec <2.1|H|2.1> -295.407250024192
|
|
|
|
Correlation energy -1.02640145
|
|
!RSPT3 STATE 1.1 Energy -295.812465103367
|
|
|
|
Correlation energy -1.04651369
|
|
!RSPT3 STATE 2.1 Energy -295.633423718126
|
|
|
|
|
|
Norm of relaxed reference (orig): 1.00000000 1.00000000
|
|
Norm of relaxed reference (rot): 0.79716785 0.78387489
|
|
|
|
Mixing coefficients for state 1.1: 0.89283750 -0.00300911
|
|
Mixing coefficients for state 2.1: 0.00199639 0.88536484
|
|
|
|
!RSPT2 (rotated) STATE 1.1 Energy -295.735035903671
|
|
!RSPT3 (rotated) STATE 1.1 Energy -295.812460619403
|
|
Reference energy (rotated): -294.78606139
|
|
!RSPT2 (rotated) STATE 2.1 Energy -295.564056687287
|
|
!RSPT3 (rotated) STATE 2.1 Energy -295.633427535137
|
|
Reference energy (rotated): -294.58691104
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1530.49 1499.99 3.56 26.82 0.01
|
|
REAL TIME * 1558.18 SEC
|
|
DISK USED * 3.17 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.633427535137
|
|
|
|
RS3 MULTI
|
|
-295.63342754 -294.58691003
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|