1718 lines
71 KiB
Plaintext
1718 lines
71 KiB
Plaintext
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Working directory : /state/partition2/1197244/molpro.wEhH4Q2UAX/
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Global scratch directory : /state/partition2/1197244/molpro.wEhH4Q2UAX/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1197244/molpro.wEhH4Q2UAX/
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id : irsamc
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Nodes nprocs
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compute-12-3.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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***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta states
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memory,1000,m
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file,2,c3nh_cas8_avtz_delta.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 -3.59120182
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C 0.00000000 0.00000000 -1.30693904
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C 0.00000000 0.00000000 1.28880240
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N 0.00000000 0.00000000 3.48692211
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H 0.00000000 0.00000000 -5.59619886}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,4,4,0
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closed,9,0,0,0
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pspace,1.0
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wf,26,1,0
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wf,26,1,2
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lquant,2
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wf,26,4,2
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lquant,2
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expec2,lzz
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,1,2
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state,1,2}
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{RS3,shift=0.3
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wf,26,4,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,4,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta
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64 bit serial version DATE: 01-Feb-22 TIME: 15:46:40
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 1000 MW
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Total memory per node: 1000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 1000.0 MW
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Permanent file 2 c3nh_cas8_avtz_delta.wfu assigned. Implementation=df Size= 19.64 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 = 26.00000000
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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) = -1.49967604 -1.63333907 -1.63333907
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -1.64444930
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_HOMO = 2.20000000
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_EHOMO = -0.42769768
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_LUMO = 10.10000000
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_ELUMO = 0.02572026
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_ENERGY(1:3) = -168.74669591 -168.49695741 -168.49695741
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 76.84162663
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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 = 02-Aug-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYANOACETYLENE/molpro.xml
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_PGROUP = C2v
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_TIME = 10:46:51
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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) = 1.65628943 1.65628943 1.65628943
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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) = -2.84377485 -2.84377485 -2.84377485
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = 0.00000000 -0.00000000 -0.00000000
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_LZLZ(1:3) = 0.00000000 4.00000000 4.00000000
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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 9 19.64 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.19 SEC
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DISK USED * 31.12 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 0.000000000 -3.591201820
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2 C 6.00 0.000000000 0.000000000 -1.306939040
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3 C 6.00 0.000000000 0.000000000 1.288802400
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4 N 7.00 0.000000000 0.000000000 3.486922110
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5 H 1.00 0.000000000 0.000000000 -5.596198860
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Bond lengths in Bohr (Angstrom)
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1-2 2.284262780 1-5 2.004997040 2-3 2.595741440 3-4 2.198119710
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( 1.208779807) ( 1.060998742) ( 1.373607215) ( 1.163194857)
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Bond angles
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1-2-3 179.99999852 2-1-5 179.99999852 2-3-4 179.99999791
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 295
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NUMBER OF SYMMETRY AOS: 257
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NUMBER OF CONTRACTIONS: 207 ( 87A1 + 49B1 + 49B2 + 22A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 4A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 17 ( 9A1 + 4B1 + 4B2 + 0A2 )
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NUCLEAR REPULSION ENERGY 76.84162663
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EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
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1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1
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1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1
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1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1
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1 2 1 2 1 1 1 1 1
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Eigenvalues of metric
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1 0.458E-05 0.105E-04 0.149E-04 0.262E-04 0.874E-04 0.167E-03 0.325E-03 0.565E-03
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2 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02
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3 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02
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4 0.827E-02 0.228E-01 0.298E-01 0.703E-01 0.140E+00 0.151E+00 0.275E+00 0.365E+00
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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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276.300 MB (compressed) written to integral file ( 49.4%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 60051906. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15997212 RECORD LENGTH: 524288
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Memory used in sort: 16.55 MW
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SORT1 READ 69967341. AND WROTE 47484199. INTEGRALS IN 138 RECORDS. CPU TIME: 1.06 SEC, REAL TIME: 1.32 SEC
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SORT2 READ 47484199. AND WROTE 60051906. INTEGRALS IN 1054 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 0.91 SEC
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FILE SIZES: FILE 1: 307.3 MBYTE, FILE 4: 578.8 MBYTE, TOTAL: 886.2 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 19 263.66 500 700 610 900 950 970 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 9 19.64 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 7.38 7.25 0.02
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REAL TIME * 8.32 SEC
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DISK USED * 864.85 MB
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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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State symmetry 2: Projection for operator LZ squared value = 2
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State symmetry 3: Projection for operator LZ squared value = 2
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Number of closed-shell orbitals: 9 ( 9 0 0 0 )
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Number of active orbitals: 8 ( 0 4 4 0 )
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Number of external orbitals: 190 ( 78 45 45 22 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 900 (2468 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1168 (1568 determinants, 3136 intermediate states)
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State symmetry 3
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 1184 (1568 determinants, 3136 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2
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1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1
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1 1 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1
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1 1 1 1 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1
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1 1 1 1 2 1 1 1 1
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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
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Weight factors for state symmetry 3: 0.33333
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Number of orbital rotations: 1062 ( 0 closed/active, 702 closed/virtual, 0 active/active, 360 active/virtual )
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Total number of variables: 6666
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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 8 64 0 -168.61084229 -168.61174518 -0.00090288 0.02422535 0.00009975 0.00006428 0.60E-01 0.89
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2 6 32 0 -168.61174457 -168.61174458 -0.00000001 0.00015788 0.00000185 0.00000133 0.12E-03 1.67
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3 8 29 0 -168.61174458 -168.61174458 -0.00000000 0.00000026 0.00000000 0.00000001 0.91E-06 2.50
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.81E-08)
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Final energy: -168.61174458
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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 4 1 s 0.99915
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2.1 2.00000 0.00000 2 1 s 0.99318
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3.1 2.00000 0.00000 3 1 s 0.99777
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4.1 2.00000 0.00000 1 1 s 0.99279
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5.1 2.00000 0.00000 1 4 s 0.45020 1 5 s 0.40065 2 4 s -0.28167 2 5 s -0.44913
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3 2 s 0.61600 3 1 pz 0.30866 4 2 s 0.71550 4 1 pz -0.28515
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6.1 2.00000 0.00000 1 2 s 0.62487 1 4 s 0.26606 1 1 pz 0.27560 2 2 s 0.70189
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2 4 s -0.30941 2 5 s -0.48607 2 3 pz 0.39955 3 5 s 0.39745
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7.1 2.00000 0.00000 1 2 s -0.47122 1 4 s -0.47333 1 3 pz -0.27504 2 2 s 0.28625
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2 4 s 0.26358 2 1 pz 0.54474 2 3 pz -0.54782 3 2 s 0.41588
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3 4 s 0.32541 3 1 pz -0.46040 4 2 s -0.25213 5 1 s -0.26480
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8.1 2.00000 0.00000 1 4 s -0.25552 1 1 pz 0.68033 2 1 pz -0.39151 5 1 s -0.72308
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5 3 s 0.38410
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9.1 2.00000 0.00000 1 4 s -0.56598 1 3 pz -0.25479 2 3 pz -0.54716 3 2 s -0.31747
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3 4 s 0.46100 3 1 pz -0.39611 4 2 s 0.50185 4 1 pz 0.75131
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1.2 1.00000 0.00000 2 1 px 0.40370 3 1 px 0.56689 4 1 px 0.48877
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2.2 1.00000 0.00000 1 1 px 0.57208 2 1 px 0.50277 3 1 px -0.26056 4 1 px -0.44362
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3.2 1.00000 0.00000 1 1 px 0.64199 2 1 px -0.46895 3 1 px -0.36865 4 1 px 0.55283
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4.2 1.00000 0.00000 1 1 px 0.48494 2 1 px -0.73687 3 1 px 0.86612 4 1 px -0.71662
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1.3 1.00000 0.00000 2 1 py 0.40370 3 1 py 0.56689 4 1 py 0.48877
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2.3 1.00000 0.00000 1 1 py 0.57208 2 1 py 0.50277 3 1 py -0.26056 4 1 py -0.44362
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3.3 1.00000 0.00000 1 1 py 0.64199 2 1 py -0.46895 3 1 py -0.36865 4 1 py 0.55283
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4.3 1.00000 0.00000 1 1 py 0.48494 2 1 py -0.73687 3 1 py 0.86612 4 1 py -0.71662
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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2200 2200 0.93123885
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2020 2200 -0.11778248
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2200 2020 -0.11778248
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2ba0 2ab0 0.07646263
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2ab0 2ba0 0.07646263
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2200 0220 -0.06298439
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0220 2200 -0.06298439
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baab 2200 -0.06240607
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abba 2200 -0.06240607
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2200 abba -0.06240607
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2200 baab -0.06240607
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0202 2200 -0.05348038
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2200 0202 -0.05348038
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2ab0 2ab0 -0.05013418
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2ba0 2ba0 -0.05013418
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Energy: -168.74985930
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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2aa0 2200 0.65527083
|
|
2200 2aa0 -0.65527079
|
|
a20a 2200 0.13232690
|
|
2200 a20a -0.13232689
|
|
2aa0 2020 -0.08177496
|
|
2020 2aa0 0.08177495
|
|
aa20 2200 -0.05669770
|
|
2200 aa20 0.05669770
|
|
2aa0 0220 -0.05271457
|
|
0220 2aa0 0.05271457
|
|
|
|
Energy: -168.54268723
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
22a0 2a00 -0.65527081
|
|
2a00 22a0 0.65527081
|
|
220a a200 -0.13232690
|
|
a200 220a 0.13232690
|
|
2a20 20a0 -0.08177496
|
|
20a0 2a20 0.08177496
|
|
22a0 0a20 0.05639257
|
|
0a20 22a0 -0.05639257
|
|
|
|
Energy: -168.54268723
|
|
|
|
|
|
Results for state 1.1 Singlet
|
|
=============================
|
|
!MCSCF STATE 1.1 Singlet Energy -168.749859295451
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.55352030
|
|
One electron energy -379.01772548
|
|
Two electron energy 133.42623956
|
|
Virial ratio 2.00116485
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.49073364
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.78881880
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -168.542687229152
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.85424196
|
|
One electron energy -378.77516283
|
|
Two electron energy 133.39084898
|
|
Virial ratio 1.99815489
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -1.52380405
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.87286988
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -168.542687229151
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.85424196
|
|
One electron energy -378.77516283
|
|
Two electron energy 133.39084898
|
|
Virial ratio 1.99815489
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.52380404
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.87286988
|
|
|
|
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 Singlet|DMZ|1.1 Singlet> -1.490733639793 au = -3.788818804225 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -1.523804045081 au = -3.872869884898 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -1.523804044995 au = -3.872869884678 Debye
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1 Singlet|LZLZ|1.1 Singlet> -0.000000000000
|
|
!MCSCF expec <1.1 Triplet|LZLZ|1.1 Triplet> 4.000000000000
|
|
!MCSCF expec <1.4|LZLZ|1.4> 4.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.57994 4 1 s 0.99915
|
|
2.1 2.00000 -11.29113 2 1 s 0.98993
|
|
3.1 2.00000 -11.28441 3 1 s 0.99557
|
|
4.1 2.00000 -11.27528 1 1 s 0.99436
|
|
5.1 2.00000 -1.23582 1 4 s 0.44888 1 5 s 0.39984 2 4 s -0.27966 2 5 s -0.44480
|
|
3 2 s 0.61399 3 1 pz 0.31169 4 2 s 0.71795 4 1 pz -0.28538
|
|
6.1 2.00000 -1.08887 1 2 s 0.62279 1 4 s 0.26762 1 1 pz 0.27434 2 2 s 0.70454
|
|
2 4 s -0.31030 2 5 s -0.49038 2 3 pz 0.39705 3 5 s 0.39755
|
|
7.1 2.00000 -0.88990 1 2 s -0.47460 1 4 s -0.47164 1 3 pz -0.27458 2 2 s 0.28173
|
|
2 4 s 0.26401 2 1 pz 0.54628 2 3 pz -0.54831 3 2 s 0.41818
|
|
3 4 s 0.32444 3 1 pz -0.45700 4 2 s -0.25088 5 1 s -0.26490
|
|
8.1 2.00000 -0.74330 1 4 s -0.25809 1 1 pz 0.68062 2 1 pz -0.39072 5 1 s -0.72297
|
|
5 3 s 0.38369
|
|
9.1 2.00000 -0.58021 1 4 s -0.56655 1 3 pz -0.25538 2 3 pz -0.54912 3 2 s -0.31558
|
|
3 4 s 0.46211 3 1 pz -0.39841 4 2 s 0.50028 4 1 pz 0.75143
|
|
1.2 1.93234 -0.52109 1 1 px 0.26945 2 1 px 0.42283 3 1 px 0.55724 4 1 px 0.46972
|
|
2.2 1.62575 -0.37172 1 1 px 0.55587 2 1 px 0.49100 3 1 px -0.28031 4 1 px -0.46686
|
|
3.2 0.38495 0.05995 1 1 px 0.65055 2 1 px -0.46986 3 1 px -0.36439 4 1 px 0.54379
|
|
4.2 0.05696 0.40747 1 1 px 0.48033 2 1 px -0.73348 3 1 px 0.86802 4 1 px -0.72149
|
|
1.3 1.93234 -0.52109 1 1 py 0.26945 2 1 py 0.42283 3 1 py 0.55724 4 1 py 0.46972
|
|
2.3 1.62575 -0.37172 1 1 py 0.55587 2 1 py 0.49100 3 1 py -0.28031 4 1 py -0.46686
|
|
3.3 0.38495 0.05995 1 1 py 0.65055 2 1 py -0.46986 3 1 py -0.36439 4 1 py 0.54379
|
|
4.3 0.05696 0.40747 1 1 py 0.48033 2 1 py -0.73348 3 1 py 0.86802 4 1 py -0.72149
|
|
|
|
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2
|
|
1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1
|
|
1 1 1 1 1 1 1
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
2200 2200 0.93123401
|
|
2020 2200 -0.11769567
|
|
2200 2020 -0.11769567
|
|
2ba0 2ab0 0.07637756
|
|
2ab0 2ba0 0.07637756
|
|
2200 abba -0.06377274
|
|
2200 baab -0.06377274
|
|
baab 2200 -0.06377274
|
|
abba 2200 -0.06377274
|
|
2200 0220 -0.06292157
|
|
0220 2200 -0.06292157
|
|
0202 2200 -0.05292106
|
|
2200 0202 -0.05292106
|
|
2ab0 2ab0 -0.05004109
|
|
2ba0 2ba0 -0.05004109
|
|
|
|
Energy: -168.74985930
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2aa0 2200 0.65467933
|
|
2200 2aa0 -0.65467929
|
|
a20a 2200 0.13337385
|
|
2200 a20a -0.13337384
|
|
2aa0 2020 -0.08129593
|
|
2020 2aa0 0.08129592
|
|
aa20 2200 -0.05618242
|
|
2200 aa20 0.05618241
|
|
2aa0 0220 -0.05283700
|
|
0220 2aa0 0.05283700
|
|
|
|
Energy: -168.54268723
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
22a0 2a00 -0.65467931
|
|
2a00 22a0 0.65467931
|
|
220a a200 -0.13337385
|
|
a200 220a 0.13337385
|
|
2a20 20a0 -0.08129593
|
|
20a0 2a20 0.08129593
|
|
22a0 0a20 0.05598911
|
|
0a20 22a0 -0.05598911
|
|
|
|
Energy: -168.54268723
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 10.39 3.01 7.25 0.02
|
|
REAL TIME * 11.61 SEC
|
|
DISK USED * 864.85 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 563 conf 900 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14309 conf 99988 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.46 sec, npass= 1 Memory used: 1.18 MW
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.74985930
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 17340
|
|
Number of singly external configurations: 4388440
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 5189340
|
|
Total number of uncontracted configurations: 507070340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04828890
|
|
Zeroth-order valence energy: -12.63204612
|
|
Zeroth-order total energy: -117.83870839
|
|
First-order energy: -50.91115090
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.22 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04734715 -0.01420415 -168.76406344 -0.01420415 -0.45068934 0.47D-01 0.73D-01 2.46
|
|
2 1 1 1.12167837 -0.49026682 -169.24012612 -0.47606268 0.00085935 0.98D-04 0.14D-03 5.18
|
|
3 1 1 1.12128693 -0.49083677 -169.24069607 -0.00056995 -0.00047027 0.11D-05 0.41D-06 7.89
|
|
4 1 1 1.12138084 -0.49086879 -169.24072809 -0.00003202 0.00000439 0.62D-08 0.61D-08 10.61
|
|
5 1 1 1.12138113 -0.49086892 -169.24072821 -0.00000013 -0.00000260 0.86D-10 0.51D-10 13.31
|
|
6 1 1 1.12138179 -0.49086910 -169.24072840 -0.00000019 0.00000002 0.11D-11 0.62D-12 16.01
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12138179 -0.45445457 -169.20431386
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00616088 0.00282193
|
|
Space S -0.13324983 0.04678776
|
|
Space P -0.31504385 0.07177209
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.9%
|
|
S 17.7% 16.9%
|
|
P 0.3% 48.3% 0.4%
|
|
|
|
Initialization: 6.4%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 16.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00282193 gnorms= 0.04678776 gnormp= 0.07177209 gnorm= 1.12138179
|
|
ecorri= -0.00616088 ecorrs= -0.13324983 ecorrp= -0.31504385 ecorr= -0.49086910
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.9312340
|
|
222222/\02/\0 -0.1264185
|
|
2222220202200 -0.1176954
|
|
2222222002020 -0.1176954
|
|
22222/\/\2200 0.1091616
|
|
222222200/\/\ 0.1091616
|
|
22222/2\02/0\ -0.0716032
|
|
222222/0\/2\0 -0.0716032
|
|
22222/2\0/2\0 -0.0702593
|
|
2222222000220 -0.0629220
|
|
2222202202200 -0.0629220
|
|
22222/20\/20\ -0.0571546
|
|
2222202022200 -0.0529210
|
|
2222222000202 -0.0529210
|
|
222222/0\2/0\ -0.0512880
|
|
|
|
|
|
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 0.00282193 -0.00616088 0.47755999
|
|
Singles 0.04678776 -0.13324982 -0.28785374
|
|
Pairs 0.07177209 -0.31504384 -0.68057536
|
|
Total 1.12138179 -0.45445453 -0.49086910
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.74985930
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.90226094
|
|
One electron energy -378.77496993
|
|
Two electron energy 132.69261490
|
|
Virial quotient -1.00200392
|
|
Correlation energy -0.49086910
|
|
!RSPT2 STATE 1.1 Energy -169.240728398937
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48646446
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.77796834
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.205602405768
|
|
|
|
Correlation energy -0.51106202
|
|
!RSPT3 STATE 1.1 Energy -169.260921312616
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 83.03 72.64 3.01 7.25 0.02
|
|
REAL TIME * 85.51 SEC
|
|
DISK USED * 864.85 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 1 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 493 conf 1168 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 21661 conf 170866 CSFs
|
|
N-2 el internal: 13219 conf 188700 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
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: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -168.54268723
|
|
1 -168.57599819
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 170866
|
|
|
|
Number of internal configurations: 27888
|
|
Number of singly external configurations: 7871140
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 8682588
|
|
Total number of uncontracted configurations: 956059428
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04828890
|
|
Zeroth-order valence energy: -12.02740559
|
|
Zeroth-order total energy: -117.23406786
|
|
First-order energy: -51.30861937
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.38 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.06262798 -0.01878839 -168.56147562 -0.01878839 -0.47409203 0.63D-01 0.76D-01 6.88
|
|
2 1 2 1.13945148 -0.51855427 -169.06124150 -0.49976587 0.00080076 0.12D-03 0.16D-03 11.57
|
|
3 1 2 1.13934740 -0.51925450 -169.06194173 -0.00070024 -0.00050308 0.20D-05 0.62D-06 16.27
|
|
4 1 2 1.13945516 -0.51929179 -169.06197902 -0.00003728 0.00000756 0.13D-07 0.15D-07 20.93
|
|
5 1 2 1.13945706 -0.51929242 -169.06197965 -0.00000063 -0.00000347 0.40D-09 0.12D-09 25.59
|
|
6 1 2 1.13945801 -0.51929269 -169.06197992 -0.00000027 0.00000008 0.40D-11 0.48D-11 30.29
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.13945801 -0.47745529 -169.02014252
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00530523 0.00249487
|
|
Space S -0.15175303 0.06198729
|
|
Space P -0.32039703 0.07497585
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 19.0%
|
|
S 15.1% 26.3%
|
|
P 0.2% 34.6% 0.3%
|
|
|
|
Initialization: 1.9%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 30.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00249487 gnorms= 0.06198729 gnormp= 0.07497585 gnorm= 1.13945801
|
|
ecorri= -0.00530523 ecorrs= -0.15175303 ecorrp= -0.32039703 ecorr= -0.51929269
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222//02200 -0.6546794
|
|
2222222002//0 0.6546794
|
|
22222/20/2200 -0.1333747
|
|
222222200/20/ 0.1333744
|
|
2222220202//0 -0.0812965
|
|
222222//02020 0.0812957
|
|
22222/\/\2//0 0.0797691
|
|
222222200//20 -0.0561827
|
|
22222//202200 0.0561825
|
|
222222/\0/2/0 0.0551449
|
|
222222//0/\/\ -0.0532947
|
|
222222//00220 0.0528371
|
|
2222202202//0 -0.0528367
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00249487 -0.00530523 0.50775242
|
|
Singles 0.06198729 -0.15175301 -0.33010101
|
|
Pairs 0.07497585 -0.32039699 -0.69694411
|
|
Total 1.13945801 -0.47745523 -0.51929269
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.54268723
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.14073220
|
|
One electron energy -378.43912329
|
|
Two electron energy 132.53551674
|
|
Virial quotient -0.99953440
|
|
Correlation energy -0.51929269
|
|
!RSPT2 STATE 2.1 Energy -169.061979920433
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.49746227
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.80592014
|
|
|
|
!RSPT expec <2.1|H|2.1> -169.005642127277
|
|
|
|
Correlation energy -0.52751766
|
|
!RSPT3 STATE 2.1 Energy -169.070204884637
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 227.62 144.59 72.64 3.01 7.25 0.02
|
|
REAL TIME * 232.26 SEC
|
|
DISK USED * 864.85 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 4 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 544 conf 1184 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 21791 conf 171156 CSFs
|
|
N-2 el internal: 14024 conf 190420 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
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: 28
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.54268723
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 171156
|
|
|
|
Number of internal configurations: 28224
|
|
Number of singly external configurations: 7878920
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 8690704
|
|
Total number of uncontracted configurations: 965094164
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04828890
|
|
Zeroth-order valence energy: -12.02740604
|
|
Zeroth-order total energy: -117.23406832
|
|
First-order energy: -51.30861891
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7189664 words, CPU-Time: 0.38 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1910101 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 1.06262795 -0.01878839 -168.56147561 -0.01878839 -0.47409197 0.63D-01 0.76D-01 3.68
|
|
2 1 1 1.13945146 -0.51855421 -169.06124144 -0.49976583 0.00080076 0.12D-03 0.16D-03 8.39
|
|
3 1 1 1.13934738 -0.51925445 -169.06194168 -0.00070024 -0.00050308 0.20D-05 0.62D-06 13.12
|
|
4 1 1 1.13945515 -0.51929173 -169.06197896 -0.00003728 0.00000756 0.13D-07 0.15D-07 17.81
|
|
5 1 1 1.13945704 -0.51929236 -169.06197959 -0.00000063 -0.00000347 0.40D-09 0.12D-09 22.49
|
|
6 1 1 1.13945799 -0.51929264 -169.06197987 -0.00000027 0.00000008 0.40D-11 0.48D-11 27.18
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.13945799 -0.47745524 -169.02014247
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00530523 0.00249487
|
|
Space S -0.15175300 0.06198727
|
|
Space P -0.32039702 0.07497585
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.4%
|
|
S 16.9% 29.5%
|
|
P 0.3% 38.6% 0.4%
|
|
|
|
Initialization: 2.1%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 27.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00249487 gnorms= 0.06198727 gnormp= 0.07497585 gnorm= 1.13945799
|
|
ecorri= -0.00530523 ecorrs= -0.15175300 ecorrp= -0.32039702 ecorr= -0.51929264
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/02/00 0.6546944
|
|
222222/0022/0 -0.6546642
|
|
22222220//200 0.1333763
|
|
22222/200220/ -0.1333716
|
|
222222/2020/0 0.0812978
|
|
2222220/02/20 -0.0812943
|
|
2222222/00/20 -0.0559911
|
|
222220/2022/0 0.0559869
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00249487 -0.00530523 0.50775237
|
|
Singles 0.06198727 -0.15175298 -0.33010093
|
|
Pairs 0.07497585 -0.32039698 -0.69694408
|
|
Total 1.13945799 -0.47745518 -0.51929264
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.54268723
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.14073231
|
|
One electron energy -378.43912286
|
|
Two electron energy 132.53551637
|
|
Virial quotient -0.99953440
|
|
Correlation energy -0.51929264
|
|
!RSPT2 STATE 1.4 Energy -169.061979866858
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.49746448
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.80592577
|
|
|
|
!RSPT expec <1.4|H|1.4> -169.005642107574
|
|
|
|
Correlation energy -0.52751762
|
|
!RSPT3 STATE 1.4 Energy -169.070204853794
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 369.32 141.70 144.59 72.64 3.01 7.25 0.02
|
|
REAL TIME * 375.97 SEC
|
|
DISK USED * 864.85 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 563 conf 900 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14309 conf 99988 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.74985930
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 17340
|
|
Number of singly external configurations: 4388440
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 5189340
|
|
Total number of uncontracted configurations: 507070340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04828890
|
|
Zeroth-order valence energy: -8.26711922
|
|
Zeroth-order total energy: -113.47378149
|
|
First-order energy: -55.27607780
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.26 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04508515 -0.01352555 -168.76338484 -0.01352555 -0.44716591 0.45D-01 0.72D-01 1.99
|
|
2 1 1 1.11848652 -0.48573163 -169.23559093 -0.47220609 0.00083027 0.84D-04 0.13D-03 4.82
|
|
3 1 1 1.11810030 -0.48627000 -169.23612929 -0.00053837 -0.00045004 0.10D-05 0.36D-06 7.66
|
|
4 1 1 1.11818633 -0.48629934 -169.23615864 -0.00002934 0.00000408 0.48D-08 0.54D-08 10.46
|
|
5 1 1 1.11818664 -0.48629947 -169.23615877 -0.00000013 -0.00000241 0.69D-10 0.39D-10 13.30
|
|
6 1 1 1.11818721 -0.48629963 -169.23615892 -0.00000016 0.00000002 0.73D-12 0.50D-12 16.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.11818721 -0.45084347 -169.20070276
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00600016 0.00265133
|
|
Space S -0.13100359 0.04458132
|
|
Space P -0.31383972 0.07095456
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.6%
|
|
S 18.1% 17.3%
|
|
P 0.3% 50.4% 0.6%
|
|
|
|
Initialization: 2.5%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 16.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00265133 gnorms= 0.04458132 gnormp= 0.07095456 gnorm= 1.11818721
|
|
ecorri= -0.00600016 ecorrs= -0.13100359 ecorrp= -0.31383972 ecorr= -0.48629963
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.9312340
|
|
222222/\02/\0 -0.1264185
|
|
2222220202200 -0.1176954
|
|
2222222002020 -0.1176954
|
|
22222/\/\2200 0.1091616
|
|
222222200/\/\ 0.1091616
|
|
22222/2\02/0\ -0.0716032
|
|
222222/0\/2\0 -0.0716032
|
|
22222/2\0/2\0 -0.0702593
|
|
2222222000220 -0.0629220
|
|
2222202202200 -0.0629220
|
|
22222/20\/20\ -0.0571546
|
|
2222202022200 -0.0529210
|
|
2222222000202 -0.0529210
|
|
222222/0\2/0\ -0.0512880
|
|
|
|
|
|
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 0.00265133 -0.00600016 0.47335553
|
|
Singles 0.04458132 -0.13100357 -0.28261247
|
|
Pairs 0.07095456 -0.31383971 -0.67704269
|
|
Total 1.11818721 -0.45084344 -0.48629963
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.74985930
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.89429663
|
|
One electron energy -378.77440439
|
|
Two electron energy 132.69661884
|
|
Virial quotient -1.00202412
|
|
Correlation energy -0.48629963
|
|
!RSPT2 STATE 1.1 Energy -169.236158924948
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48878643
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.78386982
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.206991144428
|
|
|
|
Correlation energy -0.51115898
|
|
!RSPT3 STATE 1.1 Energy -169.261018276609
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 444.78 75.45 141.70 144.59 72.64 3.01 7.25 0.02
|
|
REAL TIME * 452.60 SEC
|
|
DISK USED * 864.85 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 1 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 493 conf 1168 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 21661 conf 170866 CSFs
|
|
N-2 el internal: 13219 conf 188700 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
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Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -168.54268723
|
|
1 -168.57599819
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 170866
|
|
|
|
Number of internal configurations: 27888
|
|
Number of singly external configurations: 7871140
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 8682588
|
|
Total number of uncontracted configurations: 956059428
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04828890
|
|
Zeroth-order valence energy: -7.98013607
|
|
Zeroth-order total energy: -113.18679834
|
|
First-order energy: -55.35588889
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.40 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.05193857 -0.01558157 -168.55826880 -0.01558157 -0.46096189 0.52D-01 0.73D-01 7.27
|
|
2 1 2 1.12592430 -0.50134775 -169.04403498 -0.48576618 0.00074711 0.86D-04 0.13D-03 12.03
|
|
3 1 2 1.12577452 -0.50193122 -169.04461845 -0.00058347 -0.00042953 0.11D-05 0.39D-06 16.87
|
|
4 1 2 1.12586148 -0.50196093 -169.04464816 -0.00002971 0.00000544 0.53D-08 0.71D-08 21.65
|
|
5 1 2 1.12586263 -0.50196131 -169.04464854 -0.00000038 -0.00000251 0.11D-09 0.44D-10 26.47
|
|
6 1 2 1.12586325 -0.50196149 -169.04464872 -0.00000018 0.00000004 0.83D-12 0.96D-12 31.28
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.12586325 -0.46420252 -169.00688974
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00502802 0.00221350
|
|
Space S -0.14295175 0.05147346
|
|
Space P -0.31622274 0.07217629
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 19.6%
|
|
S 14.8% 25.8%
|
|
P 0.2% 34.8% 0.3%
|
|
|
|
Initialization: 1.9%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 31.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00221350 gnorms= 0.05147346 gnormp= 0.07217629 gnorm= 1.12586325
|
|
ecorri= -0.00502802 ecorrs= -0.14295175 ecorrp= -0.31622274 ecorr= -0.50196149
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222//02200 -0.6546794
|
|
2222222002//0 0.6546794
|
|
22222/20/2200 -0.1333747
|
|
222222200/20/ 0.1333744
|
|
2222220202//0 -0.0812965
|
|
222222//02020 0.0812957
|
|
22222/\/\2//0 0.0797691
|
|
222222200//20 -0.0561827
|
|
22222//202200 0.0561825
|
|
222222/\0/2/0 0.0551449
|
|
222222//0/\/\ -0.0532947
|
|
222222//00220 0.0528371
|
|
2222202202//0 -0.0528367
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00221350 -0.00502802 0.49108745
|
|
Singles 0.05147346 -0.14295174 -0.30915935
|
|
Pairs 0.07217629 -0.31622272 -0.68388959
|
|
Total 1.12586325 -0.46420248 -0.50196149
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.54268723
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.15177778
|
|
One electron energy -378.49365156
|
|
Two electron energy 132.60737621
|
|
Virial quotient -0.99936667
|
|
Correlation energy -0.50196149
|
|
!RSPT2 STATE 2.1 Energy -169.044648719981
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.51378653
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.84740957
|
|
|
|
!RSPT expec <2.1|H|2.1> -169.009017951249
|
|
|
|
Correlation energy -0.52502462
|
|
!RSPT3 STATE 2.1 Energy -169.067711849322
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 590.25 145.47 75.45 141.70 144.59 72.64 3.01 7.25 0.02
|
|
REAL TIME * 600.13 SEC
|
|
DISK USED * 864.85 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 544 conf 1184 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 21791 conf 171156 CSFs
|
|
N-2 el internal: 14024 conf 190420 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
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: 28
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.54268723
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 171156
|
|
|
|
Number of internal configurations: 28224
|
|
Number of singly external configurations: 7878920
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 8690704
|
|
Total number of uncontracted configurations: 965094164
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04828890
|
|
Zeroth-order valence energy: -7.98013657
|
|
Zeroth-order total energy: -113.18679884
|
|
First-order energy: -55.35588839
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7189664 words, CPU-Time: 0.38 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1910101 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 1 1.05193855 -0.01558156 -168.55826879 -0.01558156 -0.46096184 0.52D-01 0.73D-01 3.67
|
|
2 1 1 1.12592428 -0.50134770 -169.04403493 -0.48576613 0.00074710 0.86D-04 0.13D-03 8.49
|
|
3 1 1 1.12577450 -0.50193117 -169.04461840 -0.00058347 -0.00042953 0.11D-05 0.39D-06 13.19
|
|
4 1 1 1.12586146 -0.50196088 -169.04464811 -0.00002971 0.00000544 0.53D-08 0.71D-08 17.88
|
|
5 1 1 1.12586261 -0.50196126 -169.04464849 -0.00000038 -0.00000251 0.11D-09 0.44D-10 22.62
|
|
6 1 1 1.12586323 -0.50196144 -169.04464867 -0.00000018 0.00000004 0.83D-12 0.96D-12 27.42
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12586323 -0.46420247 -169.00688970
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00502801 0.00221350
|
|
Space S -0.14295173 0.05147344
|
|
Space P -0.31622273 0.07217629
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.3%
|
|
S 16.8% 29.2%
|
|
P 0.2% 39.1% 0.4%
|
|
|
|
Initialization: 2.1%
|
|
Other: 3.0%
|
|
|
|
Total CPU: 27.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00221350 gnorms= 0.05147344 gnormp= 0.07217629 gnorm= 1.12586323
|
|
ecorri= -0.00502801 ecorrs= -0.14295173 ecorrp= -0.31622273 ecorr= -0.50196144
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/02/00 0.6546944
|
|
222222/0022/0 -0.6546642
|
|
22222220//200 0.1333763
|
|
22222/200220/ -0.1333716
|
|
222222/2020/0 0.0812978
|
|
2222220/02/20 -0.0812943
|
|
2222222/00/20 -0.0559911
|
|
222220/2022/0 0.0559869
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00221350 -0.00502801 0.49108740
|
|
Singles 0.05147344 -0.14295171 -0.30915928
|
|
Pairs 0.07217629 -0.31622271 -0.68388957
|
|
Total 1.12586323 -0.46420244 -0.50196144
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.54268723
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.15177780
|
|
One electron energy -378.49365105
|
|
Two electron energy 132.60737576
|
|
Virial quotient -0.99936667
|
|
Correlation energy -0.50196144
|
|
!RSPT2 STATE 1.4 Energy -169.044648670674
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.51378900
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.84741584
|
|
|
|
!RSPT expec <1.4|H|1.4> -169.009017929812
|
|
|
|
Correlation energy -0.52502459
|
|
!RSPT3 STATE 1.4 Energy -169.067711816424
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 734.12 143.86 145.47 75.45 141.70 144.59 72.64 3.01 7.25 0.02
|
|
REAL TIME * 746.10 SEC
|
|
DISK USED * 864.85 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -169.067711816424
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-169.06771182 -169.06771185 -169.26101828 -169.07020485 -169.07020488 -169.26092131 -168.54268723
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|