1775 lines
75 KiB
Plaintext
1775 lines
75 KiB
Plaintext
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Working directory : /state/partition2/1196287/molpro.wAwedczUsg/
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Global scratch directory : /state/partition2/1196287/molpro.wAwedczUsg/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196287/molpro.wAwedczUsg/
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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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***,pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2B2(pi,pi*),3B2(pi,pi*) calculation
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memory,2000,m
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file,2,pyrid_sa3cas6_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 1.30150855 -2.31552865
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C 0.00000000 -1.30150855 -2.31552865
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C 0.00000000 2.49271907 0.03513416
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C 0.00000000 -2.49271907 0.03513416
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N 0.00000000 1.26228251 2.23104685
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N 0.00000000 -1.26228251 2.23104685
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H 0.00000000 4.52804172 0.19299731
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H 0.00000000 -4.52804172 0.19299731
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H 0.00000000 2.39011496 -4.03967703
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H 0.00000000 -2.39011496 -4.03967703}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,8,3
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closed,10,0,8,0
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wf,42,1,0
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wf,42,3,0
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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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{RS3,shift=0.3
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wf,42,3,0}
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{RS3,shift=0.3
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wf,42,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2B2(pi,pi*),3B2(pi,pi*) calcul
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64 bit serial version DATE: 25-Jan-22 TIME: 10:19:52
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 pyrid_sa3cas6_avtz_b2.wfu assigned. Implementation=df Size= 24.09 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -1.63559169 -2.03782694 -1.49719098
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -1.68746110
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_HOMO = 1.40000000
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_EHOMO = -0.38243640
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_LUMO = 2.40000000
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_ELUMO = 0.09081893
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_ENERGY(1:3) = -262.81453163 -262.52583037 -262.49427254
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 208.27029309
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 20-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml
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_PGROUP = C2v
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_TIME = 08:57:33
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 2.50719845 2.50719845 2.50719845
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -3.82343742 -3.82343742 -3.82343742
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = 0.30627826 0.28864928 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 0.41296160
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
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2141(1)
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.19 SEC
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DISK USED * 35.57 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry 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 C2v
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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 1.301508550 -2.315528650
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2 C 6.00 0.000000000 -1.301508550 -2.315528650
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3 C 6.00 0.000000000 2.492719070 0.035134160
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4 C 6.00 0.000000000 -2.492719070 0.035134160
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5 N 7.00 0.000000000 1.262282510 2.231046850
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6 N 7.00 0.000000000 -1.262282510 2.231046850
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7 H 1.00 0.000000000 4.528041720 0.192997310
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8 H 1.00 0.000000000 -4.528041720 0.192997310
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9 H 1.00 0.000000000 2.390114960 -4.039677030
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10 H 1.00 0.000000000 -2.390114960 -4.039677030
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Bond lengths in Bohr (Angstrom)
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1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535
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( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250)
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3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020
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( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276)
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Bond angles
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1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831
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2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831
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3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398
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5-3-7 114.82815341 6-4-8 114.82815341
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 )
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NUCLEAR REPULSION ENERGY 208.27029309
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Eigenvalues of metric
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1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03
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2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01
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3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04
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4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02
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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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3366.453 MB (compressed) written to integral file ( 59.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 11.17 SEC, REAL TIME: 15.02 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.75 SEC, REAL TIME: 8.78 SEC
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FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 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 2830.71 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
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2141(1)
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 50.93 50.79 0.01
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REAL TIME * 59.62 SEC
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DISK USED * 9.71 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: 18 ( 10 0 8 0 )
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Number of active orbitals: 6 ( 0 3 0 3 )
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Number of external orbitals: 344 ( 112 59 114 59 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 92 (200 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 83 (200 determinants, 400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2386 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 354 active/virtual )
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Total number of variables: 2986
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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 9 8 0 -262.61154485 -262.61154485 -0.00000000 0.00000040 0.00000000 0.00000000 0.41E-05 7.00
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.72E-09)
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Final energy: -262.61154485
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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 5 1 s 0.99932
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2.1 2.00000 0.00000 3 1 s 0.99916
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3.1 2.00000 0.00000 1 1 s 0.99950
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4.1 2.00000 0.00000 3 2 s 0.37093 5 2 s 0.78244
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5.1 2.00000 0.00000 1 2 s 0.79045 3 2 s 0.30865 5 2 s -0.32123
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6.1 2.00000 0.00000 1 2 s -0.33698 1 1 py 0.26402 3 2 s 0.61145 5 1 py 0.40606
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7 1 s 0.36999
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7.1 2.00000 0.00000 1 1 pz 0.44956 1 1 py -0.27215 3 1 py -0.43920 5 1 pz -0.27480
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7 1 s -0.41097 9 1 s -0.49900
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8.1 2.00000 0.00000 1 1 pz -0.37625 1 1 py -0.44604 3 1 pz 0.58156 5 1 pz -0.29672
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5 1 py 0.47640
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9.1 2.00000 0.00000 1 1 py 0.62867 3 1 py -0.32799 5 1 pz -0.45339 7 1 s -0.34817
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9 1 s 0.50397 9 3 s -0.26127
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10.1 2.00000 0.00000 1 1 py 0.32256 3 1 py -0.32777 5 1 pz 0.42745 5 1 py 0.60805
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7 1 s -0.48250
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1.2 1.00000 0.00000 1 1 px 0.32200 3 1 px 0.45248 5 1 px 0.57871
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2.2 1.00000 0.00000 1 1 px 0.67125 5 1 px -0.51172
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3.2 1.00000 0.00000 1 1 px -0.43678 3 1 px 0.77411 5 1 px -0.43301
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1.3 2.00000 0.00000 5 1 s 0.99890
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2.3 2.00000 0.00000 3 1 s 0.99990
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3.3 2.00000 0.00000 1 1 s 0.99934
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4.3 2.00000 0.00000 3 2 s 0.68108 5 2 s 0.56678 7 3 s -0.40941 9 3 s 0.29634
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5.3 2.00000 0.00000 1 2 s -0.59068 1 1 py -0.28415 3 1 pz 0.46656 5 2 s 0.44246
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9 1 s -0.34674
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6.3 2.00000 0.00000 1 2 s -0.34486 1 5 s -0.26331 3 2 s 0.32909 3 4 s 0.29725
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3 1 py 0.47887 5 2 s -0.31828 7 1 s 0.66244 9 1 s -0.47363
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7.3 2.00000 0.00000 1 4 s -0.28417 1 5 s -0.29412 1 1 pz 0.57502 3 5 s 0.27769
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3 1 py -0.49515 3 1 pz -0.26954 7 1 s -0.39946 9 1 s -0.56560
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9 3 s 0.43198
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8.3 2.00000 0.00000 1 5 s 0.33993 1 1 pz 0.25771 3 5 s -0.33482 3 1 pz -0.43764
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5 2 s 0.42342 5 5 s 0.54257 5 1 pz 0.77393 9 3 s -0.26369
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1.4 1.00000 0.00000 1 1 px 0.31623 3 1 px 0.67142 5 1 px 0.44430
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2.4 1.00000 0.00000 1 1 px -0.63446 5 1 px 0.73593
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3.4 1.00000 0.00000 1 1 px 0.73853 1 3 px 0.32148 3 1 px -0.71592 3 3 px -0.25963
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5 1 px 0.68565
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CI Coefficients of symmetry 1
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=============================
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220 200 0.93726390
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200 220 -0.15068977
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222 000 -0.13150321
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2ab ba0 0.09445056
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2ba ab0 0.09445056
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2ab ab0 -0.07888605
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2ba ba0 -0.07888605
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ba0 2ab 0.06122206
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ab0 2ba 0.06122206
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a2b b0a -0.06022834
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b2a a0b -0.06022834
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220 020 -0.05450905
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020 220 -0.05037415
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Energy: -262.81453160
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CI Coefficients of symmetry 3
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=============================
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22b a00 -0.20689227 0.47175896
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|
22a b00 0.20689227 -0.47175896
|
|
2b0 2a0 -0.35941484 0.29849433
|
|
2a0 2b0 0.35941484 -0.29849433
|
|
b20 2a0 -0.31998159 -0.21973858
|
|
a20 2b0 0.31998159 0.21973858
|
|
2a0 b20 0.29595207 0.19591727
|
|
2b0 a20 -0.29595207 -0.19591727
|
|
20b 2a0 0.22351808 0.11118391
|
|
20a 2b0 -0.22351808 -0.11118391
|
|
2b0 20a -0.17567993 -0.16088851
|
|
2a0 20b 0.17567993 0.16088851
|
|
abb 2a0 0.01446438 0.10003674
|
|
baa 2b0 0.01446438 0.10003674
|
|
02b 2a0 -0.09344708 -0.03217899
|
|
02a 2b0 0.09344708 0.03217899
|
|
bab 2a0 -0.02647587 -0.08762898
|
|
aba 2b0 -0.02647587 -0.08762898
|
|
2a0 b02 -0.07055502 -0.06083861
|
|
2b0 a02 0.07055502 0.06083861
|
|
a20 b20 0.02441547 -0.06931315
|
|
b20 a20 -0.02441547 0.06931315
|
|
b02 2a0 0.05987770 0.03716356
|
|
a02 2b0 -0.05987770 -0.03716356
|
|
2b0 aab -0.00821739 0.05896373
|
|
2a0 bba -0.00821739 0.05896373
|
|
a20 bab 0.05406456 0.03099499
|
|
b20 aba 0.05406456 0.03099499
|
|
22b 0a0 -0.05249100 0.04547758
|
|
22a 0b0 0.05249100 -0.04547758
|
|
2b2 a00 0.04280752 -0.05126980
|
|
2a2 b00 -0.04280752 0.05126980
|
|
20b aba -0.05124463 -0.02961307
|
|
20a bab -0.05124463 -0.02961307
|
|
02b a20 0.00118522 -0.05112971
|
|
02a b20 -0.00118522 0.05112971
|
|
2a0 02b -0.05086095 -0.04752236
|
|
2b0 02a 0.05086095 0.04752236
|
|
bab 20a 0.05063674 0.03566050
|
|
aba 20b 0.05063674 0.03566050
|
|
|
|
Energy: -262.52583035 -262.49427259
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.814531602448
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.43672011
|
|
One electron energy -767.65861191
|
|
Two electron energy 296.57378722
|
|
Virial ratio 2.00143963
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63559148
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.15698661
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.525830353011
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.07582550
|
|
One electron energy -767.35889111
|
|
Two electron energy 296.56276767
|
|
Virial ratio 1.99790937
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -2.03782805
|
|
Dipole moment /Debye 0.00000000 0.00000000 -5.17930303
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -262.494272591826
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.83250568
|
|
One electron energy -767.23550581
|
|
Two electron energy 296.47094014
|
|
Virial ratio 1.99871312
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.49719233
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.80523409
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -1.635591484598 au = -4.156986605425 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -2.037828054571 au = -5.179303026937 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> -1.497192334941 au = -3.805234094640 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> 0.306274679200 au = 0.778421599160 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> 0.288668817799 au = 0.733674893942 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59422 5 1 s 0.99932
|
|
2.1 2.00000 -11.27851 3 1 s 0.99916
|
|
3.1 2.00000 -11.26675 1 1 s 0.99950
|
|
4.1 2.00000 -1.34060 3 2 s 0.37093 5 2 s 0.78244
|
|
5.1 2.00000 -1.11286 1 2 s 0.79045 3 2 s 0.30865 5 2 s -0.32123
|
|
6.1 2.00000 -0.88634 1 2 s -0.33698 1 1 py 0.26402 3 2 s 0.61145 5 1 py 0.40606
|
|
7 1 s 0.36999
|
|
7.1 2.00000 -0.73145 1 1 pz 0.44956 1 1 py -0.27215 3 1 py -0.43920 5 1 pz -0.27480
|
|
7 1 s -0.41097 9 1 s -0.49900
|
|
8.1 2.00000 -0.69743 1 1 pz -0.37625 1 1 py -0.44604 3 1 pz 0.58156 5 1 pz -0.29672
|
|
5 1 py 0.47640
|
|
9.1 2.00000 -0.58862 1 1 py 0.62867 3 1 py -0.32799 5 1 pz -0.45339 7 1 s -0.34817
|
|
9 1 s 0.50397 9 3 s -0.26127
|
|
10.1 2.00000 -0.47538 1 1 py 0.32256 3 1 py -0.32777 5 1 pz 0.42745 5 1 py 0.60805
|
|
7 1 s -0.48250
|
|
1.2 1.81733 -0.53698 1 1 px 0.32863 3 1 px 0.43955 5 1 px 0.58619
|
|
2.2 1.54945 -0.34938 1 1 px 0.67282 5 1 px -0.50996
|
|
3.2 0.31651 0.08604 1 1 px -0.42936 3 1 px 0.78180 5 1 px -0.42496
|
|
1.3 2.00000 -15.59347 5 1 s 0.99890
|
|
2.3 2.00000 -11.27852 3 1 s 0.99990
|
|
3.3 2.00000 -11.26548 1 1 s 0.99934
|
|
4.3 2.00000 -1.11263 3 2 s 0.68108 5 2 s 0.56678 7 3 s -0.40941 9 3 s 0.29634
|
|
5.3 2.00000 -0.90135 1 2 s -0.59068 1 1 py -0.28415 3 1 pz 0.46656 5 2 s 0.44246
|
|
9 1 s -0.34674
|
|
6.3 2.00000 -0.66569 1 2 s -0.34486 1 5 s -0.26331 3 2 s 0.32909 3 4 s 0.29725
|
|
3 1 py 0.47887 5 2 s -0.31828 7 1 s 0.66244 9 1 s -0.47363
|
|
7.3 2.00000 -0.60126 1 4 s -0.28417 1 5 s -0.29412 1 1 pz 0.57502 3 5 s 0.27769
|
|
3 1 py -0.49515 3 1 pz -0.26954 7 1 s -0.39946 9 1 s -0.56560
|
|
9 3 s 0.43198
|
|
8.3 2.00000 -0.40156 1 5 s 0.33993 1 1 pz 0.25771 3 5 s -0.33482 3 1 pz -0.43764
|
|
5 2 s 0.42342 5 5 s 0.54257 5 1 pz 0.77393 9 3 s -0.26369
|
|
1.4 1.64542 -0.34505 1 1 px 0.30787 3 1 px 0.67710 5 1 px 0.44089
|
|
2.4 0.57069 0.02191 1 1 px -0.67622 5 1 px 0.69449
|
|
3.4 0.10059 0.32799 1 1 px 0.70422 1 3 px 0.31439 3 1 px -0.71545 3 3 px -0.26042
|
|
5 1 px 0.72967
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 200 0.93789404
|
|
200 220 -0.15279725
|
|
222 000 -0.13150321
|
|
2ba ab0 0.09498823
|
|
2ab ba0 0.09498823
|
|
2ab ab0 -0.07904222
|
|
2ba ba0 -0.07904222
|
|
ab0 2ba 0.06253075
|
|
ba0 2ab 0.06253075
|
|
b2a a0b -0.06197704
|
|
a2b b0a -0.06197704
|
|
220 020 -0.05290982
|
|
|
|
Energy: -262.81453160
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a b00 0.20657989 -0.47117460
|
|
22b a00 -0.20657989 0.47117460
|
|
2b0 2a0 -0.34871806 0.30961280
|
|
2a0 2b0 0.34871806 -0.30961280
|
|
b20 2a0 -0.31909544 -0.22058608
|
|
a20 2b0 0.31909544 0.22058608
|
|
2a0 b20 0.29429496 0.19900311
|
|
2b0 a20 -0.29429496 -0.19900311
|
|
20b 2a0 0.22136744 0.11331739
|
|
20a 2b0 -0.22136744 -0.11331739
|
|
2a0 20b 0.19438365 0.14257660
|
|
2b0 20a -0.19438365 -0.14257660
|
|
02b 2a0 -0.09774669 -0.03556730
|
|
02a 2b0 0.09774669 0.03556730
|
|
baa 2b0 0.02143384 0.09472815
|
|
abb 2a0 0.02143384 0.09472815
|
|
aba 2b0 -0.03084287 -0.09031520
|
|
bab 2a0 -0.03084287 -0.09031520
|
|
b20 a20 -0.02187715 0.07072331
|
|
a20 b20 0.02187715 -0.07072331
|
|
2a0 b02 -0.06883004 -0.06604597
|
|
2b0 a02 0.06883004 0.06604597
|
|
a02 2b0 -0.05589186 -0.03576656
|
|
b02 2a0 0.05589186 0.03576656
|
|
b20 aba 0.05432172 0.02564399
|
|
a20 bab 0.05432172 0.02564399
|
|
2a2 b00 -0.04350236 0.05281513
|
|
2b2 a00 0.04350236 -0.05281513
|
|
20b aba -0.05258871 -0.03049197
|
|
20a bab -0.05258871 -0.03049197
|
|
22a 0b0 0.05064619 -0.04295152
|
|
22b 0a0 -0.05064619 0.04295152
|
|
|
|
Energy: -262.52583035 -262.49427259
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2141(1)
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 63.66 12.72 50.79 0.01
|
|
REAL TIME * 73.39 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.98 sec, npass= 1 Memory used: 6.39 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81453160
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.67D-02 FXMAX= 0.85D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50786705
|
|
Zeroth-order valence energy: -21.51061379
|
|
Zeroth-order total energy: -134.74818776
|
|
First-order energy: -128.06634384
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06605281 -0.01981584 -262.83434744 -0.01981584 -0.87842091 0.66D-01 0.17D+00 8.13
|
|
2 1 1 1.23995494 -0.95196913 -263.76650074 -0.93215329 0.00143452 0.45D-04 0.85D-04 12.60
|
|
3 1 1 1.23891696 -0.95199031 -263.76652191 -0.00002118 -0.00023884 0.29D-06 0.71D-07 17.50
|
|
4 1 1 1.23896231 -0.95200471 -263.76653631 -0.00001440 0.00000332 0.36D-09 0.84D-09 22.05
|
|
5 1 1 1.23896102 -0.95200432 -263.76653592 0.00000039 -0.00000060 0.53D-11 0.13D-11 27.23
|
|
6 1 1 1.23896111 -0.95200434 -263.76653595 -0.00000002 0.00000001 0.11D-13 0.23D-13 31.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23896111 -0.88031601 -263.69484761
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00518360 0.00249959
|
|
Space S -0.16061010 0.06479593
|
|
Space P -0.71452232 0.17166560
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 6.3% 3.6%
|
|
P 0.2% 61.0% 2.6%
|
|
|
|
Initialization: 22.5%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 31.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00249959 gnorms= 0.06479593 gnormp= 0.17166560 gnorm= 1.23896111
|
|
ecorri= -0.00518360 ecorrs= -0.16061010 ecorrp= -0.71452232 ecorr= -0.95200434
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9378940
|
|
22222222/\22222/\0 -0.1740304
|
|
222222220022222220 -0.1527971
|
|
222222222222222000 -0.1315036
|
|
2222222/\0222222/\ -0.1058445
|
|
2222222/2\22222/0\ 0.0796945
|
|
2222222/2/22222\0\ 0.0766595
|
|
222222222022222020 -0.0529096
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00249959 -0.00518360 0.94079289
|
|
Singles 0.06479593 -0.16061010 -0.34737869
|
|
Pairs 0.17166560 -0.71452231 -1.54541855
|
|
Total 1.23896111 -0.88031600 -0.95200434
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81453160
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.05501994
|
|
One electron energy -767.20722568
|
|
Two electron energy 295.17039665
|
|
Virial quotient -1.00270482
|
|
Correlation energy -0.95200434
|
|
!RSPT2 STATE 1.1 Energy -263.766535946109
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.64869322
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.19028572
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.596934263817
|
|
|
|
Correlation energy -0.96936647
|
|
!RSPT3 STATE 1.1 Energy -263.783898067543
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2141(1)
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 187.37 123.71 12.72 50.79 0.01
|
|
REAL TIME * 199.82 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 67 conf 83 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 6828 conf 40122 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 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.52583035
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7601
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473027
|
|
Total number of uncontracted configurations: 636319053
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50786705
|
|
Zeroth-order valence energy: -20.79964460
|
|
Zeroth-order total energy: -134.03721856
|
|
First-order energy: -128.48861179
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4020358 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 515626 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 1.08338637 -0.02501591 -262.55084626 -0.02501591 -0.90212614 0.83D-01 0.18D+00 1.42
|
|
2 1 1 1.26539983 -0.98315950 -263.50898985 -0.95814359 0.00055704 0.15D-03 0.12D-03 6.57
|
|
3 1 1 1.26468553 -0.98347651 -263.50930686 -0.00031701 -0.00035815 0.44D-05 0.29D-06 11.66
|
|
4 1 1 1.26479184 -0.98351143 -263.50934179 -0.00003493 0.00000156 0.81D-07 0.10D-07 16.94
|
|
5 1 1 1.26479976 -0.98351387 -263.50934422 -0.00000243 -0.00000255 0.96D-08 0.21D-09 21.95
|
|
6 1 1 1.26480069 -0.98351415 -263.50934450 -0.00000028 -0.00000005 0.26D-09 0.16D-10 26.81
|
|
7 1 1 1.26480120 -0.98351430 -263.50934465 -0.00000015 -0.00000006 0.34D-10 0.67D-12 31.88
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.26480120 -0.90407394 -263.42990429
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00472386 0.00254687
|
|
Space S -0.16867261 0.08303690
|
|
Space P -0.73067746 0.17921742
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 7.7% 4.7%
|
|
P 0.2% 79.0% 3.0%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 31.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00254687 gnorms= 0.08303690 gnormp= 0.17921742 gnorm= 1.26480120
|
|
ecorri= -0.00472386 ecorrs= -0.16867261 ecorrp= -0.73067746 ecorr= -0.98351430
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/0222222\0 0.4931611
|
|
2222222/20222222\0 0.4512693
|
|
22222222/022222\20 0.4161956
|
|
222222220/222222\0 -0.3130606
|
|
222222222/22222\00 0.2921499
|
|
22222222/02222220\ 0.2748998
|
|
222222202/222222\0 0.1382345
|
|
22222222/022222\02 -0.0973397
|
|
2222222/02222222\0 -0.0790433
|
|
2222222/2022222/\\ -0.0782644
|
|
22222222/022222\/\ 0.0741955
|
|
2222222//\2222220\ -0.0732053
|
|
222222220/22222/\\ 0.0720239
|
|
222222222/222220\0 0.0716244
|
|
22222222/02222202\ -0.0693742
|
|
222222220/22222\/\ -0.0635941
|
|
2222222/2022222\/\ 0.0634578
|
|
2222222//\22222\20 -0.0623098
|
|
22222222/222222\00 -0.0615220
|
|
2222222/\/22222\20 0.0574439
|
|
2222222/\/2222220\ 0.0557292
|
|
2222222/\/222222\0 -0.0522766
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00254687 -0.00472386 0.97323640
|
|
Singles 0.08303690 -0.16867260 -0.36698751
|
|
Pairs 0.17921742 -0.73067746 -1.58976319
|
|
Total 1.26480120 -0.90407393 -0.98351430
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.52583035
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.59102578
|
|
One electron energy -766.85883200
|
|
Two electron energy 295.07919426
|
|
Virial quotient -0.99969012
|
|
Correlation energy -0.98351430
|
|
!RSPT2 STATE 1.3 Energy -263.509344651136
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.96224012
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.98719024
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.301237460762
|
|
|
|
Correlation energy -0.98073584
|
|
!RSPT3 STATE 1.3 Energy -263.506566188713
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2141(1)
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 311.96 124.59 123.71 12.72 50.79 0.01
|
|
REAL TIME * 326.60 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 67 conf 83 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 6828 conf 40122 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 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.49427259
|
|
1 -262.52583035
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7601
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473027
|
|
Total number of uncontracted configurations: 636319053
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.27D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50786705
|
|
Zeroth-order valence energy: -20.98659992
|
|
Zeroth-order total energy: -134.22417388
|
|
First-order energy: -128.27009871
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4020358 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 515626 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.10183222 -0.03054966 -262.52482226 -0.03054966 -0.93367381 0.10D+00 0.18D+00 2.69
|
|
2 1 2 1.28652569 -1.02489855 -263.51917114 -0.99434888 0.00025868 0.14D-03 0.12D-03 7.13
|
|
3 1 2 1.28638402 -1.02535227 -263.51962486 -0.00045372 -0.00037743 0.27D-05 0.26D-06 11.54
|
|
4 1 2 1.28645364 -1.02537562 -263.51964821 -0.00002335 -0.00000055 0.26D-07 0.74D-08 16.87
|
|
5 1 2 1.28645686 -1.02537660 -263.51964919 -0.00000098 -0.00000214 0.13D-08 0.82D-10 21.26
|
|
6 1 2 1.28645723 -1.02537671 -263.51964930 -0.00000011 -0.00000001 0.21D-10 0.27D-11 25.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.28645723 -0.93943954 -263.43371214
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00675395 0.00374095
|
|
Space S -0.19810668 0.10184583
|
|
Space P -0.73457891 0.18087045
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.1%
|
|
S 7.7% 4.4%
|
|
P 0.3% 73.4% 3.0%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 25.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00374095 gnorms= 0.10184583 gnormp= 0.18087045 gnorm= 1.28645723
|
|
ecorri= -0.00675395 ecorrs= -0.19810668 ecorrp= -0.73457891 ecorr= -1.02537671
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/22222\00 0.6663500
|
|
22222222/0222222\0 0.4378492
|
|
2222222/20222222\0 -0.3119539
|
|
22222222/022222\20 -0.2814312
|
|
22222222/02222220\ -0.2016322
|
|
2222222/\/222222\0 0.1850435
|
|
222222220/222222\0 0.1602555
|
|
2222222/2022222\20 0.1000152
|
|
22222222/022222\02 0.0934030
|
|
22222222/222222\00 -0.0746938
|
|
222222202/22222\20 -0.0679164
|
|
22222222/02222202\ 0.0633529
|
|
2222222//\2222220\ 0.0616899
|
|
2222222/2022222/\\ 0.0611173
|
|
222222222/222220\0 0.0607419
|
|
2222222//\22222\20 0.0596370
|
|
22222222/022222\/\ 0.0583267
|
|
2222222/02222222\0 0.0505805
|
|
2222222/\/22222\20 -0.0504750
|
|
222222202/222222\0 -0.0503001
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00374095 -0.00675395 1.01063310
|
|
Singles 0.10184583 -0.19810666 -0.43245778
|
|
Pairs 0.18087045 -0.73457889 -1.60355203
|
|
Total 1.28645723 -0.93943951 -1.02537671
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.49427259
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.35460847
|
|
One electron energy -766.59828341
|
|
Two electron energy 294.80834102
|
|
Virial quotient -1.00062669
|
|
Correlation energy -1.02537671
|
|
!RSPT2 STATE 2.3 Energy -263.519649304610
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.50115598
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.81530802
|
|
|
|
!RSPT expec <2.3|H|2.3> -263.280977822399
|
|
|
|
Correlation energy -1.01206261
|
|
!RSPT3 STATE 2.3 Energy -263.506335199232
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2141(1)
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 428.90 116.94 124.59 123.71 12.72 50.79 0.01
|
|
REAL TIME * 445.43 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81453160
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.67D-02 FXMAX= 0.85D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50786705
|
|
Zeroth-order valence energy: -14.12926854
|
|
Zeroth-order total energy: -127.36684250
|
|
First-order energy: -135.44768910
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06235433 -0.01870630 -262.83323790 -0.01870630 -0.87330986 0.62D-01 0.17D+00 1.40
|
|
2 1 1 1.23528127 -0.94547888 -263.76001048 -0.92677258 0.00136642 0.38D-04 0.79D-04 5.76
|
|
3 1 1 1.23429033 -0.94549400 -263.76002560 -0.00001512 -0.00022461 0.25D-06 0.63D-07 10.73
|
|
4 1 1 1.23433217 -0.94550727 -263.76003887 -0.00001327 0.00000301 0.30D-09 0.71D-09 15.68
|
|
5 1 1 1.23433102 -0.94550692 -263.76003852 0.00000035 -0.00000055 0.41D-11 0.11D-11 20.03
|
|
6 1 1 1.23433109 -0.94550694 -263.76003854 -0.00000002 0.00000001 0.88D-14 0.17D-13 24.38
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23433109 -0.87520761 -263.68973922
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00504342 0.00234478
|
|
Space S -0.15698780 0.06122310
|
|
Space P -0.71317639 0.17076321
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 8.2% 4.6%
|
|
P 0.3% 77.4% 3.0%
|
|
|
|
Initialization: 1.5%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 24.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00234478 gnorms= 0.06122310 gnormp= 0.17076321 gnorm= 1.23433109
|
|
ecorri= -0.00504342 ecorrs= -0.15698780 ecorrp= -0.71317639 ecorr= -0.94550694
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9378940
|
|
22222222/\22222/\0 -0.1740304
|
|
222222220022222220 -0.1527971
|
|
222222222222222000 -0.1315036
|
|
2222222/\0222222/\ -0.1058445
|
|
2222222/2\22222/0\ 0.0796945
|
|
2222222/2/22222\0\ 0.0766595
|
|
222222222022222020 -0.0529096
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00234478 -0.00504342 0.93460988
|
|
Singles 0.06122310 -0.15698780 -0.33919508
|
|
Pairs 0.17076321 -0.71317638 -1.54092175
|
|
Total 1.23433109 -0.87520761 -0.94550694
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81453160
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.05090868
|
|
One electron energy -767.22311812
|
|
Two electron energy 295.19278649
|
|
Virial quotient -1.00269579
|
|
Correlation energy -0.94550694
|
|
!RSPT2 STATE 1.1 Energy -263.760038544060
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.64845343
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.18967627
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.599857797986
|
|
|
|
Correlation energy -0.96935254
|
|
!RSPT3 STATE 1.1 Energy -263.783884139353
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2141(1)
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 544.52 115.62 116.94 124.59 123.71 12.72 50.79 0.01
|
|
REAL TIME * 562.91 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 67 conf 83 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 6828 conf 40122 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 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.52583035
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7601
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473027
|
|
Total number of uncontracted configurations: 636319053
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50786705
|
|
Zeroth-order valence energy: -13.77946266
|
|
Zeroth-order total energy: -127.01703663
|
|
First-order energy: -135.50879372
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4020358 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 515626 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 1.06415346 -0.01924604 -262.54507639 -0.01924604 -0.88162202 0.64D-01 0.18D+00 1.40
|
|
2 1 1 1.24165943 -0.95546931 -263.48129966 -0.93622327 0.00049222 0.79D-04 0.87D-04 5.89
|
|
3 1 1 1.24076039 -0.95560957 -263.48143993 -0.00014027 -0.00025776 0.52D-06 0.14D-06 11.24
|
|
4 1 1 1.24084397 -0.95563594 -263.48146630 -0.00002637 0.00000129 0.20D-08 0.17D-08 15.59
|
|
5 1 1 1.24084255 -0.95563551 -263.48146587 0.00000043 -0.00000095 0.26D-10 0.62D-11 19.95
|
|
6 1 1 1.24084277 -0.95563558 -263.48146593 -0.00000007 0.00000000 0.18D-12 0.11D-12 24.35
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24084277 -0.88338275 -263.40921310
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00431371 0.00205731
|
|
Space S -0.15439108 0.06368041
|
|
Space P -0.72467796 0.17510505
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 8.2% 4.7%
|
|
P 0.3% 76.8% 3.3%
|
|
|
|
Initialization: 1.5%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 24.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00205731 gnorms= 0.06368041 gnormp= 0.17510505 gnorm= 1.24084277
|
|
ecorri= -0.00431371 ecorrs= -0.15439108 ecorrp= -0.72467796 ecorr= -0.95563558
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/0222222\0 0.4931611
|
|
2222222/20222222\0 0.4512693
|
|
22222222/022222\20 0.4161956
|
|
222222220/222222\0 -0.3130606
|
|
222222222/22222\00 0.2921499
|
|
22222222/02222220\ 0.2748998
|
|
222222202/222222\0 0.1382345
|
|
22222222/022222\02 -0.0973397
|
|
2222222/02222222\0 -0.0790433
|
|
2222222/2022222/\\ -0.0782644
|
|
22222222/022222\/\ 0.0741955
|
|
2222222//\2222220\ -0.0732053
|
|
222222220/22222/\\ 0.0720239
|
|
222222222/222220\0 0.0716244
|
|
22222222/02222202\ -0.0693742
|
|
222222220/22222\/\ -0.0635941
|
|
2222222/2022222\/\ 0.0634578
|
|
2222222//\22222\20 -0.0623098
|
|
22222222/222222\00 -0.0615220
|
|
2222222/\/22222\20 0.0574439
|
|
2222222/\/2222220\ 0.0557292
|
|
2222222/\/222222\0 -0.0522766
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00205731 -0.00431371 0.94630251
|
|
Singles 0.06368041 -0.15439107 -0.33403778
|
|
Pairs 0.17510505 -0.72467796 -1.56790031
|
|
Total 1.24084277 -0.88338274 -0.95563558
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.52583035
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.60470057
|
|
One electron energy -766.92315258
|
|
Two electron energy 295.17139356
|
|
Virial quotient -0.99953250
|
|
Correlation energy -0.95563558
|
|
!RSPT2 STATE 1.3 Energy -263.481465933844
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.98402478
|
|
Dipole moment /Debye 0.00000000 0.00000000 -5.04255769
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.314126242900
|
|
|
|
Correlation energy -0.97815125
|
|
!RSPT3 STATE 1.3 Energy -263.503981602890
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2141(1)
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 660.58 116.06 115.62 116.94 124.59 123.71 12.72 50.79 0.01
|
|
REAL TIME * 680.83 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 67 conf 83 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 6828 conf 40122 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 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.49427259
|
|
1 -262.52583035
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7601
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473027
|
|
Total number of uncontracted configurations: 636319053
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.27D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50786705
|
|
Zeroth-order valence energy: -13.95635483
|
|
Zeroth-order total energy: -127.19392880
|
|
First-order energy: -135.30034380
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4020358 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 515626 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.07574027 -0.02272208 -262.51699467 -0.02272208 -0.90841728 0.76D-01 0.18D+00 2.72
|
|
2 1 2 1.25496693 -0.98981862 -263.48409121 -0.96709654 0.00026086 0.64D-04 0.84D-04 8.00
|
|
3 1 2 1.25469150 -0.99010082 -263.48437341 -0.00028220 -0.00026633 0.46D-06 0.90D-07 12.59
|
|
4 1 2 1.25474306 -0.99011737 -263.48438997 -0.00001656 -0.00000066 0.12D-08 0.15D-08 17.12
|
|
5 1 2 1.25474234 -0.99011716 -263.48438975 0.00000022 -0.00000089 0.17D-10 0.34D-11 21.95
|
|
6 1 2 1.25474249 -0.99011720 -263.48438979 -0.00000004 -0.00000001 0.74D-13 0.79D-13 27.02
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.25474249 -0.91369445 -263.40796705
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00610044 0.00295442
|
|
Space S -0.17956297 0.07554001
|
|
Space P -0.72803104 0.17624806
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.7%
|
|
S 7.5% 4.4%
|
|
P 0.3% 74.2% 2.8%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 27.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00295442 gnorms= 0.07554001 gnormp= 0.17624806 gnorm= 1.25474249
|
|
ecorri= -0.00610044 ecorrs= -0.17956297 ecorrp= -0.72803104 ecorr= -0.99011720
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/22222\00 0.6663500
|
|
22222222/0222222\0 0.4378492
|
|
2222222/20222222\0 -0.3119539
|
|
22222222/022222\20 -0.2814312
|
|
22222222/02222220\ -0.2016322
|
|
2222222/\/222222\0 0.1850435
|
|
222222220/222222\0 0.1602555
|
|
2222222/2022222\20 0.1000152
|
|
22222222/022222\02 0.0934030
|
|
22222222/222222\00 -0.0746938
|
|
222222202/22222\20 -0.0679164
|
|
22222222/02222202\ 0.0633529
|
|
2222222//\2222220\ 0.0616899
|
|
2222222/2022222/\\ 0.0611173
|
|
222222222/222220\0 0.0607419
|
|
2222222//\22222\20 0.0596370
|
|
22222222/022222\/\ 0.0583267
|
|
2222222/02222222\0 0.0505805
|
|
2222222/\/22222\20 -0.0504750
|
|
222222202/222222\0 -0.0503001
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00295442 -0.00610044 0.97689580
|
|
Singles 0.07554001 -0.17956297 -0.38916376
|
|
Pairs 0.17624806 -0.72803103 -1.57784925
|
|
Total 1.25474249 -0.91369444 -0.99011720
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.49427259
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.37968656
|
|
One electron energy -766.72173621
|
|
Two electron energy 294.96705333
|
|
Virial quotient -1.00039754
|
|
Correlation energy -0.99011720
|
|
!RSPT2 STATE 2.3 Energy -263.484389791190
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.50492083
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.82487670
|
|
|
|
!RSPT expec <2.3|H|2.3> -263.297635108332
|
|
|
|
Correlation energy -1.00801308
|
|
!RSPT3 STATE 2.3 Energy -263.502285667425
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2141(1)
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 781.29 120.70 116.06 115.62 116.94 124.59 123.71 12.72 50.79 0.01
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|
REAL TIME * 803.46 SEC
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DISK USED * 9.71 GB
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**********************************************************************************************************************************
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|
|
|
RS3/aug-cc-pVTZ energy= -263.502285667425
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|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-263.50228567 -263.50398160 -263.78388414 -263.50633520 -263.50656619 -263.78389807 -262.49427259
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**********************************************************************************************************************************
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Molpro calculation terminated
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