2131 lines
91 KiB
Plaintext
2131 lines
91 KiB
Plaintext
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Working directory : /state/partition1/1195371/molpro.lAC5CCN8B4/
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Global scratch directory : /state/partition1/1195371/molpro.lAC5CCN8B4/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195371/molpro.lAC5CCN8B4/
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id : irsamc
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Nodes nprocs
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compute-14-4.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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***,imidazole, CASPT3(8,7)/aug-cc-pVTZ 1A' and triplet 1A''-3A'' calculation
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memory,2000,m
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file,2,imid_sa4cas7_avtz_3as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.41662795 2.06006259 0.00000000
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C -1.52618386 -1.62343163 0.00000000
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C 1.04160471 -1.93007427 0.00000000
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N -1.90345764 0.94914956 0.00000000
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N 2.24215443 0.38083431 0.00000000
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H 0.65501634 4.07748278 0.00000000
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H -3.57500545 1.84103166 0.00000000
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H -3.06363894 -2.94559167 0.00000000
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H 2.08673940 -3.67001102 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,16,5
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closed,14,0
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wf,36,1,0
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wf,36,2,2
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state,3
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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,36,1,0}
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{RS3,shift=0.3
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wf,36,2,2}
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{RS3,shift=0.3
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wf,36,2,2
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state,1,2}
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{RS3,shift=0.3
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wf,36,2,2
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state,1,3}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,2
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state,1,3}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 * imidazole, CASPT3(8,7)/aug-cc-pVTZ 1A' and triplet 1A''-3A'' calculati
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64 bit serial version DATE: 15-Jan-22 TIME: 15:20:23
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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 imid_sa4cas7_avtz_3as.wfu assigned. Implementation=df Size= 21.04 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 = 36.00000000
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_PROGRAM = MULTI
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_DMX(1:4) = -1.61362484 2.50987337 2.61181784 -0.54955024
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_DMY(1:4) = 0.28043741 -2.01997393 -1.41220306 -0.05671190
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_DMZ(2:4) = 0.00000000 0.00000000 0.00000000
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_DMX_SCF = -1.47254901
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_DMY_SCF = 0.30669546
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_DMZ_SCF = 0.00000000
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_HOMO = 3.20000000
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_EHOMO = -0.31668185
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_LUMO = 16.10000000
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_ELUMO = 0.17237525
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_ENERGY(1:4) = -224.93949561 -224.75451212 -224.72053512 -224.69776292
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 163.50434972
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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 = 16-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/IMIDAZOLE/molpro.xml
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_PGROUP = Cs
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_TIME = 21:38:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:4) = 4.38017134 4.38017134 4.38017134 4.38017134
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_DMY_CC(1:4) = 1.70129718 1.70129718 1.70129718 1.70129718
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_DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:4) = -1.93371832 -1.93371832 -1.93371832 -1.93371832
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_DMY_NUC(1:4) = -0.34786102 -0.34786102 -0.34786102 -0.34786102
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_DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_TRDMX(1:6) = -0.00000000 -0.00000000 0.09443571 -0.00000000 0.00190417 -0.05757204
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_TRDMY(1:6) = -0.00000000 -0.00000000 0.18681820 -0.00000000 -0.00386902 0.02695883
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_TRDMZ(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_XX(1:4) = -19.72922296 -47.65410945 -45.82641455 -15.97993043
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_YY(1:4) = -16.22653374 -27.44572869 -29.69474960 -17.88895199
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_ZZ(1:4) = -23.35359872 -32.61841894 -32.84857756 -24.42764102
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_XY(1:4) = -1.78158751 7.38395932 6.45705822 -0.89133367
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_XZ(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_YZ(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_QMXX(1:4) = 0.06084327 -17.62203563 -14.55475098 5.17836608
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_QMYY(1:4) = 5.31487710 12.69053550 9.64274645 2.31483373
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_QMZZ(1:4) = -5.37572037 4.93150013 4.91200452 -7.49319981
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_QMXY(1:4) = -2.67238126 11.07593898 9.68558732 -1.33700051
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_QMXZ(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_QMYZ(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_QMRR(1:4) = -59.30935541 -107.71825708 -108.36974171 -58.29652343
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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 21.04 500 610 700 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 * 0.14 0.02
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REAL TIME * 0.20 SEC
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DISK USED * 32.53 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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.416627950 2.060062590 0.000000000
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2 C 6.00 -1.526183860 -1.623431630 0.000000000
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3 C 6.00 1.041604710 -1.930074270 0.000000000
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4 N 7.00 -1.903457640 0.949149560 0.000000000
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5 N 7.00 2.242154430 0.380834310 0.000000000
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6 H 1.00 0.655016340 4.077482780 0.000000000
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7 H 1.00 -3.575005450 1.841031660 0.000000000
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8 H 1.00 -3.063638940 -2.945591670 0.000000000
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9 H 1.00 2.086739400 -3.670011020 0.000000000
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Bond lengths in Bohr (Angstrom)
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1-4 2.572338412 1-5 2.480394030 1-6 2.031455943 2-3 2.586033227 2-4 2.600097976
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( 1.361222866) ( 1.312567995) ( 1.075000190) ( 1.368469850) ( 1.375912595)
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2-8 2.027775948 3-5 2.604154008 3-9 2.029701065 4-7 1.894604381
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( 1.073052820) ( 1.378058955) ( 1.074071549) ( 1.002581462)
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Bond angles
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1-4-2 107.24316525 1-4-7 126.33088261 1-5-3 105.15718727 2-3-5 110.64256282
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2-3-9 127.80209393 2-4-7 126.42595214 3-2-4 105.15301289 3-2-8 132.49561598
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4-1-5 111.80407178 4-1-6 122.32532943 4-2-8 122.35137114 5-1-6 125.87059879
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5-3-9 121.55534326
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 443
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NUMBER OF SYMMETRY AOS: 390
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NUMBER OF CONTRACTIONS: 322 ( 214A' + 108A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 5A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 24 ( 19A' + 5A" )
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NUCLEAR REPULSION ENERGY 163.50434972
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Eigenvalues of metric
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1 0.688E-05 0.969E-05 0.181E-04 0.233E-04 0.384E-04 0.492E-04 0.515E-04 0.560E-04
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2 0.427E-03 0.147E-02 0.239E-02 0.285E-02 0.313E-02 0.365E-02 0.416E-02 0.456E-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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3591.897 MB (compressed) written to integral file ( 59.2%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 688174246. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31996000 RECORD LENGTH: 524288
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Memory used in sort: 32.55 MW
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SORT1 READ 758711591. AND WROTE 678541704. INTEGRALS IN 1952 RECORDS. CPU TIME: 8.15 SEC, REAL TIME: 11.73 SEC
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SORT2 READ 678541704. AND WROTE 688174246. INTEGRALS IN 13702 RECORDS. CPU TIME: 6.77 SEC, REAL TIME: 9.00 SEC
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FILE SIZES: FILE 1: 3624.9 MBYTE, FILE 4: 8187.3 MBYTE, TOTAL: 11812.2 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 3233.11 500 700 610 900 950 970 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 21.04 500 610 700 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 * 47.18 47.04 0.02
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REAL TIME * 56.04 SEC
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DISK USED * 11.02 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 14 ( 14 0 )
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Number of active orbitals: 7 ( 2 5 )
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Number of external orbitals: 301 ( 198 103 )
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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: 260 (625 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=2
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Number of states: 3
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Number of CSFs: 298 (370 determinants, 735 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: 0.25000
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Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
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Number of orbital rotations: 3711 ( 28 closed/active, 2772 closed/virtual, 0 active/active, 911 active/virtual )
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Total number of variables: 5446
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 12 21 0 -224.77807644 -224.77807644 -0.00000000 0.00000824 0.00000000 0.00000002 0.84E-08 20.03
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-08)
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Final energy: -224.77807644
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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 0.99931
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2.1 2.00000 0.00000 5 1 s 0.99894
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3.1 2.00000 0.00000 1 1 s 1.00075
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4.1 2.00000 0.00000 2 1 s 0.99941
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5.1 2.00000 0.00000 3 1 s 0.99926
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6.1 2.00000 0.00000 1 2 s 0.39197 2 2 s 0.29068 3 2 s 0.25581 4 2 s 0.55409
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5 2 s 0.40429
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7.1 2.00000 0.00000 3 2 s 0.26045 4 2 s -0.56984 5 2 s 0.60515
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8.1 2.00000 0.00000 1 2 s -0.45434 2 2 s 0.55460 3 2 s 0.49505
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9.1 2.00000 0.00000 1 2 s -0.36517 2 2 s -0.35473 3 1 px 0.32437 4 1 px -0.38127
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5 1 py -0.31908 7 1 s 0.48342
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10.1 2.00000 0.00000 1 1 px -0.34939 2 1 px 0.31635 3 2 s 0.41851 4 1 px 0.30552
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4 1 py 0.34379 5 2 s -0.29120 9 1 s 0.31253
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11.1 2.00000 0.00000 1 1 py -0.30600 2 1 py 0.32815 4 1 px 0.36404 6 1 s -0.39204
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7 1 s -0.32172 8 1 s -0.38692
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12.1 2.00000 0.00000 2 1 px -0.53966 3 1 px 0.52076 4 1 px 0.29879 5 1 py -0.29402
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7 1 s -0.37827 8 1 s 0.36471
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13.1 2.00000 0.00000 1 1 px 0.26149 1 1 py 0.28161 2 1 py 0.48061 4 1 py -0.46724
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6 1 s 0.35194 8 1 s -0.49757 8 3 s 0.28557 9 1 s 0.31640
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14.1 2.00000 0.00000 1 1 py 0.47809 3 1 py 0.50921 5 1 py -0.40887 6 1 s 0.47875
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6 3 s -0.32642 9 1 s -0.53919 9 3 s 0.34483
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15.1 1.00000 0.00000 5 2 s 0.37430 5 5 s 0.26265 5 1 px 0.79043
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16.1 1.00000 0.00000 1 4 s -0.32506 1 5 s -0.60354 3 4 s -0.31278 3 5 s -0.57447
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6 3 s 0.39507 7 4 s 1.07953 8 3 s 0.33490 8 4 s 0.37767
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1.2 1.00000 0.00000 1 1 pz 0.36684 2 1 pz 0.32687 3 1 pz 0.26966 4 1 pz 0.51013
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5 1 pz 0.31942
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2.2 1.00000 0.00000 3 1 pz 0.40704 4 1 pz -0.59491 5 1 pz 0.53089
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3.2 1.00000 0.00000 1 1 pz 0.48490 2 1 pz -0.54972 3 1 pz -0.41883 5 1 pz 0.32712
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4.2 1.00000 0.00000 1 1 pz 0.74859 4 1 pz -0.41059 5 1 pz -0.65245
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5.2 1.00000 0.00000 2 1 pz -0.80727 3 1 pz 0.78815 4 1 pz 0.40737 5 1 pz -0.31170
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CI Coefficients of symmetry 1
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=============================
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20 22200 0.95805817
|
|
20 22002 -0.11232178
|
|
20 22020 -0.09125625
|
|
20 20220 -0.08268688
|
|
20 2a2b0 0.06227189
|
|
20 2b2a0 -0.06227189
|
|
20 20202 -0.05751361
|
|
20 a2b20 0.05311438
|
|
20 b2a20 -0.05311438
|
|
|
|
Energy: -224.93949561
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
a0 222a0 0.00008675 0.02034516 0.95673177
|
|
2a 22a00 0.92006567 0.20093703 -0.00395193
|
|
2a 2a200 -0.20346369 0.90598062 -0.01842994
|
|
a0 22a20 0.00005867 0.00291925 0.16070798
|
|
a0 220a2 0.00007891 -0.00282151 -0.13436870
|
|
2a ab2a0 0.01795082 0.12501436 -0.00364294
|
|
2a 2baa0 -0.01038349 -0.12132421 0.00417630
|
|
2a 2a002 0.00327151 -0.12095484 0.00252808
|
|
2a 2ba0a 0.11246511 -0.05735720 0.00119010
|
|
2a 202a0 -0.10015316 -0.00919760 0.00062439
|
|
2a 2a020 0.04422988 -0.09417017 0.00206042
|
|
2a 20a20 -0.09352293 -0.00116990 0.00007533
|
|
2a 2200a 0.05365266 0.09021106 -0.00229453
|
|
2a a2ba0 -0.08548143 0.02180171 -0.00056828
|
|
2a 220a0 0.08460419 -0.01277764 0.00078962
|
|
2a a2b0a 0.04555887 0.07987146 -0.00174433
|
|
2a ab20a 0.07664670 -0.05140385 0.00104826
|
|
2a aa2b0 -0.01099541 -0.07088752 0.00157690
|
|
2a 2020a -0.06582781 -0.07085650 0.00163817
|
|
2a 2ab0a -0.06916402 0.05740048 -0.00104017
|
|
2a 2b0aa 0.06854324 0.01183549 -0.00025419
|
|
a0 a2220 0.00000733 0.00112987 0.06838454
|
|
2a 20a02 -0.06786551 -0.03693704 0.00065496
|
|
2a 2aba0 0.01335039 0.06653126 -0.00245574
|
|
a0 22a02 0.00012073 -0.00129478 -0.06624080
|
|
2a b2aa0 0.06577090 -0.00097488 0.00001310
|
|
2a aab20 0.01277883 -0.06293669 0.00142978
|
|
a0 22baa -0.00004570 -0.00141864 -0.05940914
|
|
a0 2a220 -0.00012156 0.00121245 0.05882942
|
|
2a aab02 -0.01162451 0.05882070 -0.00121692
|
|
2a baa20 -0.01979492 0.05867694 -0.00134541
|
|
2a 0a220 0.00853076 -0.05843331 0.00131036
|
|
2a 2aab0 0.00158591 0.05584549 -0.00146871
|
|
a0 b2aa2 0.00001183 0.00120526 0.05571526
|
|
2a baa02 0.00698905 -0.05514206 0.00112321
|
|
2a ba2a0 -0.00790665 -0.05505022 0.00170833
|
|
a0 202a2 -0.00001857 -0.00106313 -0.05222703
|
|
a0 2b2aa 0.00005526 -0.00104767 -0.05129724
|
|
|
|
Energy: -224.75451212 -224.72053512 -224.69776292
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -224.939495605287
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.25077928
|
|
One electron energy -629.38533306
|
|
Two electron energy 240.94148774
|
|
Virial ratio 1.99861806
|
|
|
|
!MCSCF STATE 1.1 Dipole moment -1.61362484 0.28043741 0.00000000
|
|
Dipole moment /Debye -4.10115661 0.71275410 0.00000000
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -224.754512119885
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.17026564
|
|
One electron energy -622.92119908
|
|
Two electron energy 234.66233724
|
|
Virial ratio 2.00260626
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 2.50987337 -2.01997393 0.00000000
|
|
Dipole moment /Debye 6.37904396 -5.13392534 0.00000000
|
|
|
|
Results for state 2.2
|
|
=====================
|
|
!MCSCF STATE 2.2 Energy -224.720535124317
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.06446345
|
|
One electron energy -622.43971015
|
|
Two electron energy 234.21482531
|
|
Virial ratio 2.00292805
|
|
|
|
!MCSCF STATE 2.2 Dipole moment 2.61181784 -1.41220306 0.00000000
|
|
Dipole moment /Debye 6.63814399 -3.58922706 0.00000000
|
|
|
|
Results for state 3.2
|
|
=====================
|
|
!MCSCF STATE 3.2 Energy -224.697762915686
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.41179704
|
|
One electron energy -629.16568127
|
|
Two electron energy 240.96356863
|
|
Virial ratio 1.99683231
|
|
|
|
!MCSCF STATE 3.2 Dipole moment -0.54955024 -0.05671190 0.00000000
|
|
Dipole moment /Debye -1.39672591 -0.14413784 0.00000000
|
|
|
|
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|DMX|1.1> -1.613624835087 au = -4.101156608360 Debye
|
|
!MCSCF expec <1.2|DMX|1.2> 2.509873370721 au = 6.379043961558 Debye
|
|
!MCSCF expec <2.2|DMX|2.2> 2.611817840282 au = 6.638143986504 Debye
|
|
!MCSCF expec <3.2|DMX|3.2> -0.549550242604 au = -1.396725905598 Debye
|
|
|
|
!MCSCF expec <1.1|DMY|1.1> 0.280437405230 au = 0.712754100386 Debye
|
|
!MCSCF expec <1.2|DMY|1.2> -2.019973928323 au = -5.133925336746 Debye
|
|
!MCSCF expec <2.2|DMY|2.2> -1.412203060837 au = -3.589227055363 Debye
|
|
!MCSCF expec <3.2|DMY|3.2> -0.056711903432 au = -0.144137839525 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.66908 4 1 s 0.99931
|
|
2.1 2.00000 -15.62101 5 1 s 0.99894
|
|
3.1 2.00000 -11.32392 1 1 s 1.00075
|
|
4.1 2.00000 -11.31250 2 1 s 0.99941
|
|
5.1 2.00000 -11.29882 3 1 s 0.99926
|
|
6.1 2.00000 -1.39427 1 2 s 0.39197 2 2 s 0.29068 3 2 s 0.25581 4 2 s 0.55409
|
|
5 2 s 0.40429
|
|
7.1 2.00000 -1.22113 3 2 s 0.26045 4 2 s -0.56984 5 2 s 0.60515
|
|
8.1 2.00000 -1.05760 1 2 s -0.45434 2 2 s 0.55460 3 2 s 0.49505
|
|
9.1 2.00000 -0.87431 1 2 s -0.36517 2 2 s -0.35473 3 1 px 0.32437 4 1 px -0.38127
|
|
5 1 py -0.31908 7 1 s 0.48342
|
|
10.1 2.00000 -0.84677 1 1 px -0.34939 2 1 px 0.31635 3 2 s 0.41851 4 1 px 0.30552
|
|
4 1 py 0.34379 5 2 s -0.29120 9 1 s 0.31253
|
|
11.1 2.00000 -0.79958 1 1 py -0.30600 2 1 py 0.32815 4 1 px 0.36404 6 1 s -0.39204
|
|
7 1 s -0.32172 8 1 s -0.38692
|
|
12.1 2.00000 -0.65536 2 1 px -0.53966 3 1 px 0.52076 4 1 px 0.29879 5 1 py -0.29402
|
|
7 1 s -0.37827 8 1 s 0.36471
|
|
13.1 2.00000 -0.64502 1 1 px 0.26149 1 1 py 0.28161 2 1 py 0.48061 4 1 py -0.46724
|
|
6 1 s 0.35194 8 1 s -0.49757 8 3 s 0.28557 9 1 s 0.31640
|
|
14.1 2.00000 -0.62222 1 1 py 0.47809 3 1 py 0.50921 5 1 py -0.40887 6 1 s 0.47875
|
|
6 3 s -0.32642 9 1 s -0.53919 9 3 s 0.34483
|
|
15.1 1.74781 -0.46207 5 2 s 0.37427 5 5 s 0.26276 5 1 px 0.79049
|
|
16.1 0.50029 0.01427 1 4 s -0.32504 1 5 s -0.60348 3 4 s -0.31287 3 5 s -0.57419
|
|
6 3 s 0.39503 7 4 s 1.07955 8 3 s 0.33491 8 4 s 0.37765
|
|
1.2 1.95969 -0.62849 1 1 pz 0.36859 2 1 pz 0.30881 3 1 pz 0.26543 4 1 pz 0.51078
|
|
5 1 pz 0.33997
|
|
2.2 1.70664 -0.41474 3 1 pz 0.29510 4 1 pz -0.57562 5 1 pz 0.59173
|
|
3.2 1.67881 -0.32783 1 1 pz 0.46509 2 1 pz -0.53621 3 1 pz -0.50023
|
|
4.2 0.31418 0.11434 1 1 pz 0.75752 2 1 pz 0.29016 4 1 pz -0.48773 5 1 pz -0.56126
|
|
5.2 0.09258 0.20886 2 1 pz -0.76340 3 1 pz 0.81533 4 1 pz 0.30329 5 1 pz -0.44239
|
|
|
|
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
|
|
=============================
|
|
|
|
20 22200 0.95661679
|
|
20 22002 -0.11225902
|
|
20 20220 -0.09348343
|
|
20 22020 -0.08577275
|
|
20 2b2a0 -0.07987025
|
|
20 2a2b0 0.07987025
|
|
20 20202 -0.05004153
|
|
|
|
Energy: -224.93949561
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2a 22a00 0.94028938 0.00059516 0.00010192
|
|
a0 222a0 -0.00009769 0.01994248 0.93526599
|
|
2a 2a200 0.00321539 0.92891999 -0.01888392
|
|
a0 2220a 0.00076300 0.00398030 0.20658975
|
|
a0 220a2 0.00011347 -0.00307685 -0.14608712
|
|
a0 22a20 -0.00027780 0.00254921 0.14275177
|
|
2a 2ba0a 0.14257365 -0.04084922 0.00106256
|
|
2a ab2a0 -0.01837768 0.13408470 -0.00384738
|
|
2a 2a002 -0.00733073 -0.12646578 0.00263443
|
|
2a 2200a 0.02464055 0.11168822 -0.00268497
|
|
2a 2baa0 0.00778465 -0.10459891 0.00368736
|
|
2a 20a20 -0.09631303 0.01479547 -0.00030313
|
|
2a a2ba0 -0.09276140 -0.02346723 0.00059568
|
|
2a 2a020 0.01716853 -0.09238726 0.00201329
|
|
2a 2ab0a -0.09089008 0.03152076 -0.00059639
|
|
a0 2a220 -0.00008748 0.00156548 0.09043330
|
|
2a 202a0 -0.08988233 -0.01903532 0.00134511
|
|
2a 2020a -0.03946985 -0.08904017 0.00217097
|
|
2a aa2b0 0.00241966 -0.08763658 0.00192510
|
|
2a a2b0a 0.00649857 0.08376499 -0.00178491
|
|
2a b2aa0 0.08293459 0.01790208 -0.00046132
|
|
2a ab20a 0.08018983 -0.00170498 -0.00023699
|
|
2a 220a0 0.07004242 0.00214577 -0.00002131
|
|
2a 20a02 -0.06994580 -0.00738826 0.00008916
|
|
2a 2b0aa 0.06959607 0.00203652 -0.00005613
|
|
a0 22a02 0.00042960 -0.00132554 -0.06853444
|
|
2a 0a220 -0.00093581 -0.06615225 0.00148541
|
|
2a aab20 0.00094759 -0.06119281 0.00140478
|
|
a0 2b2aa 0.00003867 -0.00120376 -0.05725762
|
|
2a baa20 -0.00354122 0.05724386 -0.00132258
|
|
2a aab02 -0.00138333 0.05645789 -0.00118653
|
|
2a 2aba0 -0.00596916 0.05576271 -0.00214425
|
|
2a 2aa0b -0.05382415 0.00784096 -0.00037248
|
|
a0 b2aa2 0.00002241 0.00115399 0.05356661
|
|
a0 a2220 0.00002327 0.00084628 0.05353263
|
|
2a 02a20 -0.05337200 -0.00120865 0.00000893
|
|
2a baa02 -0.01044024 -0.05206195 0.00106849
|
|
a0 22aab 0.00055858 0.00115548 0.05029391
|
|
2a 2aab0 0.00331576 0.05023301 -0.00131439
|
|
|
|
Energy: -224.75451212 -224.72053512 -224.69776292
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 78.77 31.59 47.04 0.02
|
|
REAL TIME * 89.92 SEC
|
|
DISK USED * 11.02 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 9996 conf 21280 CSFs
|
|
N-1 el internal: 15576 conf 58240 CSFs
|
|
N-2 el internal: 12669 conf 76228 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 7.26 sec, npass= 1 Memory used: 7.98 MW
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.93949561
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 58240
|
|
|
|
Number of internal configurations: 10790
|
|
Number of singly external configurations: 8762270
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14655157
|
|
Total number of uncontracted configurations: 1862084112
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.37D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17377819
|
|
Zeroth-order valence energy: -17.92109205
|
|
Zeroth-order total energy: -119.59052051
|
|
First-order energy: -105.34897509
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.06229091 -0.01868727 -224.95818288 -0.01868727 -0.80307526 0.62D-01 0.16D+00 13.54
|
|
2 1 1 1.21677808 -0.84646789 -225.78596349 -0.82778061 0.00535762 0.58D-03 0.47D-03 40.55
|
|
3 1 1 1.20719572 -0.84561010 -225.78510571 0.00085778 -0.00106569 0.11D-04 0.51D-05 67.54
|
|
4 1 1 1.20779778 -0.84581511 -225.78531071 -0.00020501 0.00010563 0.30D-06 0.11D-06 94.49
|
|
5 1 1 1.20775191 -0.84580181 -225.78529741 0.00001330 -0.00001563 0.86D-08 0.28D-08 121.47
|
|
6 1 1 1.20775795 -0.84580366 -225.78529927 -0.00000185 0.00000214 0.29D-09 0.85D-10 148.43
|
|
7 1 1 1.20775721 -0.84580344 -225.78529904 0.00000022 -0.00000034 0.10D-10 0.28D-11 175.40
|
|
8 1 1 1.20775733 -0.84580347 -225.78529908 -0.00000004 0.00000005 0.37D-12 0.96D-13 202.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20775733 -0.78347627 -225.72297188
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00306894 0.00143327
|
|
Space S -0.14027002 0.05633338
|
|
Space P -0.64013731 0.14999068
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 4.4% 2.8%
|
|
P 0.4% 84.5% 1.4%
|
|
|
|
Initialization: 5.4%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 202.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00143327 gnorms= 0.05633338 gnormp= 0.14999068 gnorm= 1.20775733
|
|
ecorri= -0.00306894 ecorrs= -0.14027002 ecorrp= -0.64013731 ecorr= -0.84580347
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222022200 0.9566168
|
|
222222222202/2\0 0.1129538
|
|
2222222222022002 -0.1122592
|
|
2222222222020220 -0.0934837
|
|
2222222222022020 -0.0857726
|
|
222222222202//\\ 0.0857080
|
|
22222222220/2\02 -0.0668613
|
|
22222222220/2\20 0.0656275
|
|
22222222220/\2/\ 0.0646970
|
|
22222222220220/\ 0.0533050
|
|
222222222202/\20 0.0531257
|
|
2222222222020202 -0.0500412
|
|
|
|
|
|
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 0.00143327 -0.00306894 0.83917731
|
|
Singles 0.05633338 -0.14027002 -0.30285759
|
|
Pairs 0.14999068 -0.64013731 -1.38212318
|
|
Total 1.20775733 -0.78347626 -0.84580347
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.93949561
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.35933142
|
|
One electron energy -628.10338191
|
|
Two electron energy 238.81373311
|
|
Virial quotient -1.00189017
|
|
Correlation energy -0.84580347
|
|
!RSPT2 STATE 1.1 Energy -225.785299077878
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.49016958 0.24431212 0.00000000
|
|
Dipole moment /Debye -3.78738519 0.62093881 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.650330955054
|
|
|
|
Correlation energy -0.85851659
|
|
!RSPT3 STATE 1.1 Energy -225.798012191076
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 483.63 404.86 31.59 47.04 0.02
|
|
REAL TIME * 499.75 SEC
|
|
DISK USED * 11.02 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: 2 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 162 conf 298 CSFs
|
|
N elec internal: 9736 conf 32304 CSFs
|
|
N-1 el internal: 15351 conf 101139 CSFs
|
|
N-2 el internal: 10899 conf 140029 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
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: 25
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.75451212
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 101139
|
|
|
|
Number of internal configurations: 16354
|
|
Number of singly external configurations: 15156772
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 21055223
|
|
Total number of uncontracted configurations: 3420905370
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.45D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17377819
|
|
Zeroth-order valence energy: -21.47485347
|
|
Zeroth-order total energy: -123.14428194
|
|
First-order energy: -101.61023018
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 603661 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 1.06437913 -0.01931374 -224.77382586 -0.01931374 -0.74795231 0.64D-01 0.14D+00 4.41
|
|
2 1 1 1.20431128 -0.82109135 -225.57560347 -0.80177761 -0.00040195 0.27D-03 0.19D-03 49.81
|
|
3 1 1 1.20927136 -0.82364830 -225.57816042 -0.00255696 -0.00050271 0.44D-05 0.11D-05 95.29
|
|
4 1 1 1.20960157 -0.82375469 -225.57826681 -0.00010638 -0.00000078 0.13D-06 0.24D-07 140.69
|
|
5 1 1 1.20961661 -0.82375933 -225.57827145 -0.00000464 -0.00000446 0.92D-08 0.82D-09 186.08
|
|
6 1 1 1.20961827 -0.82375983 -225.57827195 -0.00000050 0.00000010 0.52D-09 0.57D-10 231.47
|
|
7 1 1 1.20961861 -0.82375994 -225.57827206 -0.00000010 -0.00000009 0.44D-10 0.34D-11 276.81
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20961861 -0.76087435 -225.51538647
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00442630 0.00220222
|
|
Space S -0.15014287 0.06419106
|
|
Space P -0.60630519 0.14322533
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.6%
|
|
S 3.9% 3.9%
|
|
P 0.3% 89.6% 0.9%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.5%
|
|
|
|
Total CPU: 276.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00220222 gnorms= 0.06419106 gnormp= 0.14322533 gnorm= 1.20961861
|
|
ecorri= -0.00442630 ecorrs= -0.15014287 ecorrp= -0.60630519 ecorr= -0.82375994
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222/22/00 0.9402894
|
|
2222222222/2/\0/ -0.1332908
|
|
2222222222//2\/0 -0.1101903
|
|
2222222222/2\/0/ 0.0993014
|
|
2222222222/20/20 -0.0963130
|
|
2222222222/202/0 -0.0898824
|
|
2222222222//\20/ 0.0817031
|
|
2222222222/220/0 0.0700424
|
|
2222222222/20/02 -0.0699457
|
|
2222222222/2/0\/ -0.0663053
|
|
2222222222/2//0\ -0.0621507
|
|
2222222222//\//\ 0.0610933
|
|
2222222222/\2//0 0.0576163
|
|
2222222222/02/20 -0.0533718
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00220222 -0.00442629 0.81417567
|
|
Singles 0.06419106 -0.15014287 -0.32510409
|
|
Pairs 0.14322533 -0.60630517 -1.31283152
|
|
Total 1.20961861 -0.76087434 -0.82375994
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.75451212
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.95517736
|
|
One electron energy -623.21789579
|
|
Two electron energy 234.13527401
|
|
Virial quotient -1.00276986
|
|
Correlation energy -0.82375994
|
|
!RSPT2 STATE 1.2 Energy -225.578272055630
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 2.49667255 -1.91091223 0.00000000
|
|
Dipole moment /Debye 6.34549303 -4.85673631 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -225.445134259144
|
|
|
|
Correlation energy -0.83538942
|
|
!RSPT3 STATE 1.2 Energy -225.589901539252
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1075.85 592.21 404.86 31.59 47.04 0.02
|
|
REAL TIME * 1096.60 SEC
|
|
DISK USED * 11.02 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: 2 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 162 conf 298 CSFs
|
|
N elec internal: 9736 conf 32304 CSFs
|
|
N-1 el internal: 15351 conf 101139 CSFs
|
|
N-2 el internal: 10899 conf 140029 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
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: 25
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -224.72053512
|
|
1 -224.75451212
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 101139
|
|
|
|
Number of internal configurations: 16354
|
|
Number of singly external configurations: 15156772
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 21055223
|
|
Total number of uncontracted configurations: 3420905370
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17377819
|
|
Zeroth-order valence energy: -21.63202827
|
|
Zeroth-order total energy: -123.30145674
|
|
First-order energy: -101.41907838
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 603661 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 1.06244739 -0.01873422 -224.73926934 -0.01873422 -0.73631353 0.62D-01 0.14D+00 7.78
|
|
2 1 2 1.20167329 -0.81150622 -225.53204134 -0.79277200 -0.00082927 0.26D-03 0.18D-03 53.12
|
|
3 1 2 1.20757039 -0.81428510 -225.53482022 -0.00277888 -0.00032496 0.21D-05 0.11D-05 98.49
|
|
4 1 2 1.20797030 -0.81441120 -225.53494632 -0.00012610 -0.00000485 0.91D-07 0.13D-07 143.88
|
|
5 1 2 1.20799127 -0.81441759 -225.53495271 -0.00000639 -0.00000197 0.23D-08 0.54D-09 189.28
|
|
6 1 2 1.20799418 -0.81441846 -225.53495359 -0.00000088 -0.00000005 0.17D-09 0.17D-10 234.59
|
|
7 1 2 1.20799452 -0.81441856 -225.53495369 -0.00000010 -0.00000002 0.60D-11 0.11D-11 279.96
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.20799452 -0.75202021 -225.47255533
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00420461 0.00212204
|
|
Space S -0.14494110 0.06247325
|
|
Space P -0.60287449 0.14339923
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 3.8% 3.9%
|
|
P 0.3% 88.5% 0.9%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.5%
|
|
|
|
Total CPU: 280.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00212204 gnorms= 0.06247325 gnormp= 0.14339923 gnorm= 1.20799452
|
|
ecorri= -0.00420461 ecorrs= -0.14494110 ecorrp= -0.60287449 ecorr= -0.81441856
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222/2/200 0.9289197
|
|
2222222222//\2/0 0.1284420
|
|
2222222222/2/002 -0.1264658
|
|
2222222222/2200/ 0.1116881
|
|
2222222222///2\0 -0.1011938
|
|
2222222222/2/020 -0.0923872
|
|
2222222222/2020/ -0.0890402
|
|
2222222222/2/\/0 0.0888026
|
|
2222222222//2\0/ 0.0844018
|
|
2222222222/2\//0 -0.0729749
|
|
2222222222///\20 -0.0706596
|
|
2222222222/0/220 -0.0661525
|
|
2222222222///\02 0.0651920
|
|
2222222222/2//\0 0.0580040
|
|
2222222222//2/0\ -0.0514451
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00212204 -0.00420461 0.80531155
|
|
Singles 0.06247325 -0.14494109 -0.31393497
|
|
Pairs 0.14339923 -0.60287446 -1.30579514
|
|
Total 1.20799452 -0.75202016 -0.81441856
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.72053512
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.04486407
|
|
One electron energy -623.01340389
|
|
Two electron energy 233.97410049
|
|
Virial quotient -1.00217774
|
|
Correlation energy -0.81441856
|
|
!RSPT2 STATE 2.2 Energy -225.534953685981
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 2.58252940 -1.48748756 0.00000000
|
|
Dipole moment /Debye 6.56370507 -3.78056862 0.00000000
|
|
|
|
!RSPT expec <2.2|H|2.2> -225.404541086276
|
|
|
|
Correlation energy -0.82627549
|
|
!RSPT3 STATE 2.2 Energy -225.546810612907
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 9 21.05 500 610 700 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 * 1671.47 595.62 592.21 404.86 31.59 47.04 0.02
|
|
REAL TIME * 1696.60 SEC
|
|
DISK USED * 11.02 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 162 conf 298 CSFs
|
|
N elec internal: 9736 conf 32304 CSFs
|
|
N-1 el internal: 15351 conf 101139 CSFs
|
|
N-2 el internal: 10899 conf 140029 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
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: 25
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -224.69776292
|
|
2 -224.72053512
|
|
1 -224.75451212
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 101139
|
|
|
|
Number of internal configurations: 16354
|
|
Number of singly external configurations: 15156772
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 21055223
|
|
Total number of uncontracted configurations: 3420905370
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17377819
|
|
Zeroth-order valence energy: -17.23954337
|
|
Zeroth-order total energy: -118.90897184
|
|
First-order energy: -105.78879108
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.33 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 603661 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 3 1.07387850 -0.02216355 -224.71992647 -0.02216355 -0.81759717 0.74D-01 0.16D+00 8.43
|
|
2 1 3 1.23143097 -0.86297727 -225.56074019 -0.84081372 0.00619958 0.13D-02 0.70D-03 53.85
|
|
3 1 3 1.22149145 -0.86314328 -225.56090620 -0.00016601 -0.00179849 0.77D-04 0.16D-04 99.29
|
|
4 1 3 1.22228073 -0.86345946 -225.56122238 -0.00031618 0.00022774 0.57D-05 0.11D-05 144.70
|
|
5 1 3 1.22226094 -0.86345789 -225.56122081 0.00000157 -0.00006003 0.10D-05 0.70D-07 190.13
|
|
6 1 3 1.22226622 -0.86345991 -225.56122282 -0.00000202 0.00001084 0.10D-06 0.13D-07 235.55
|
|
7 1 3 1.22227285 -0.86346192 -225.56122484 -0.00000202 -0.00000401 0.24D-07 0.11D-08 280.95
|
|
8 1 3 1.22227186 -0.86346166 -225.56122458 0.00000027 0.00000086 0.24D-08 0.29D-09 326.28
|
|
9 1 3 1.22227311 -0.86346203 -225.56122495 -0.00000037 -0.00000042 0.65D-09 0.26D-10 371.66
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 3 1.22227311 -0.79678010 -225.49454301
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00424213 0.00277569
|
|
Space S -0.15065558 0.06676938
|
|
Space P -0.64188239 0.15272804
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 3.8% 3.9%
|
|
P 0.2% 89.0% 0.9%
|
|
|
|
Initialization: 0.2%
|
|
Other: 0.5%
|
|
|
|
Total CPU: 371.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00277569 gnorms= 0.06676938 gnormp= 0.15272804 gnorm= 1.22227311
|
|
ecorri= -0.00424213 ecorrs= -0.15065558 ecorrp= -0.64188239 ecorr= -0.86346203
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/0222/0 0.9352660
|
|
222222222/02220/ 0.2065898
|
|
222222222/0220/2 -0.1460871
|
|
222222222/022/20 0.1427518
|
|
222222222/02/220 0.0904333
|
|
222222222/022/02 -0.0685343
|
|
222222222/022//\ 0.0580744
|
|
222222222/0/2\/2 -0.0545335
|
|
222222222/0/2220 0.0535326
|
|
222222222/02\2// -0.0525760
|
|
|
|
|
|
RESULTS FOR STATE 3.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00277569 -0.00424213 0.85426784
|
|
Singles 0.06676938 -0.15065565 -0.32652774
|
|
Pairs 0.15272804 -0.64188242 -1.39120212
|
|
Total 1.22227311 -0.79678020 -0.86346203
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.69776292
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.57716155
|
|
One electron energy -627.85575411
|
|
Two electron energy 238.79017944
|
|
Virial quotient -0.99992935
|
|
Correlation energy -0.86346203
|
|
!RSPT2 STATE 3.2 Energy -225.561224945708
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.2 Dipole moment -0.60053065 -0.07588571 0.00000000
|
|
Dipole moment /Debye -1.52629669 -0.19286961 0.00000000
|
|
|
|
!RSPT expec <3.2|H|3.2> -225.406427445674
|
|
|
|
Correlation energy -0.86618169
|
|
!RSPT3 STATE 3.2 Energy -225.563944603648
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 9 21.05 500 610 700 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 * 2358.84 687.36 595.62 592.21 404.86 31.59 47.04 0.02
|
|
REAL TIME * 2389.26 SEC
|
|
DISK USED * 11.02 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 9996 conf 21280 CSFs
|
|
N-1 el internal: 15576 conf 58240 CSFs
|
|
N-2 el internal: 12669 conf 76228 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.93949561
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 58240
|
|
|
|
Number of internal configurations: 10790
|
|
Number of singly external configurations: 8762270
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14655157
|
|
Total number of uncontracted configurations: 1862084112
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.37D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17377819
|
|
Zeroth-order valence energy: -11.49584136
|
|
Zeroth-order total energy: -113.16526983
|
|
First-order energy: -111.77422578
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.05733919 -0.01720176 -224.95669736 -0.01720176 -0.79812005 0.57D-01 0.16D+00 3.21
|
|
2 1 1 1.21254237 -0.84130348 -225.78079909 -0.82410173 0.00475770 0.39D-03 0.43D-03 30.20
|
|
3 1 1 1.20310070 -0.84029397 -225.77978957 0.00100952 -0.00093292 0.62D-05 0.36D-05 57.20
|
|
4 1 1 1.20366743 -0.84048190 -225.77997751 -0.00018794 0.00008218 0.12D-06 0.62D-07 84.21
|
|
5 1 1 1.20362866 -0.84047054 -225.77996614 0.00001137 -0.00001143 0.27D-08 0.12D-08 111.19
|
|
6 1 1 1.20363317 -0.84047191 -225.77996752 -0.00000138 0.00000137 0.68D-10 0.30D-10 138.19
|
|
7 1 1 1.20363271 -0.84047177 -225.77996738 0.00000014 -0.00000020 0.19D-11 0.75D-12 165.16
|
|
8 1 1 1.20363277 -0.84047179 -225.77996740 -0.00000002 0.00000003 0.55D-13 0.20D-13 192.15
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20363277 -0.77938196 -225.71887757
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00299526 0.00135325
|
|
Space S -0.13690326 0.05270920
|
|
Space P -0.63948344 0.14957032
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 4.6% 3.0%
|
|
P 0.5% 89.1% 1.4%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 192.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00135325 gnorms= 0.05270920 gnormp= 0.14957032 gnorm= 1.20363277
|
|
ecorri= -0.00299526 ecorrs= -0.13690326 ecorrp= -0.63948344 ecorr= -0.84047179
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222022200 0.9566168
|
|
222222222202/2\0 0.1129538
|
|
2222222222022002 -0.1122592
|
|
2222222222020220 -0.0934837
|
|
2222222222022020 -0.0857726
|
|
222222222202//\\ 0.0857080
|
|
22222222220/2\02 -0.0668613
|
|
22222222220/2\20 0.0656275
|
|
22222222220/\2/\ 0.0646970
|
|
22222222220220/\ 0.0533050
|
|
222222222202/\20 0.0531257
|
|
2222222222020202 -0.0500412
|
|
|
|
|
|
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 0.00135325 -0.00299526 0.83401171
|
|
Singles 0.05270920 -0.13690326 -0.29526813
|
|
Pairs 0.14957032 -0.63948344 -1.37921537
|
|
Total 1.20363277 -0.77938196 -0.84047179
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.93949561
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.41795292
|
|
One electron energy -628.25430776
|
|
Two electron energy 238.96999064
|
|
Virial quotient -1.00160597
|
|
Correlation energy -0.84047179
|
|
!RSPT2 STATE 1.1 Energy -225.779967397811
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.51188541 0.25113392 0.00000000
|
|
Dipole moment /Debye -3.84257773 0.63827694 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.652341443286
|
|
|
|
Correlation energy -0.85800460
|
|
!RSPT3 STATE 1.1 Energy -225.797500210078
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 9 21.05 500 610 700 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 * 2754.01 395.16 687.36 595.62 592.21 404.86 31.59 47.04 0.02
|
|
REAL TIME * 2788.20 SEC
|
|
DISK USED * 11.02 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: 2 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 162 conf 298 CSFs
|
|
N elec internal: 9736 conf 32304 CSFs
|
|
N-1 el internal: 15351 conf 101139 CSFs
|
|
N-2 el internal: 10899 conf 140029 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
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: 25
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.75451212
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 101139
|
|
|
|
Number of internal configurations: 16354
|
|
Number of singly external configurations: 15156772
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 21055223
|
|
Total number of uncontracted configurations: 3420905370
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.45D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17377819
|
|
Zeroth-order valence energy: -15.30251777
|
|
Zeroth-order total energy: -116.97194623
|
|
First-order energy: -107.78256589
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 603661 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 1.05579855 -0.01673957 -224.77125169 -0.01673957 -0.73768343 0.56D-01 0.14D+00 4.43
|
|
2 1 1 1.19387236 -0.80775467 -225.56226679 -0.79101510 -0.00048510 0.18D-03 0.17D-03 49.83
|
|
3 1 1 1.19869992 -0.81015058 -225.56466270 -0.00239591 -0.00041531 0.14D-05 0.72D-06 95.25
|
|
4 1 1 1.19900995 -0.81024850 -225.56476062 -0.00009792 -0.00000410 0.18D-07 0.64D-08 140.70
|
|
5 1 1 1.19902066 -0.81025176 -225.56476388 -0.00000326 -0.00000273 0.29D-09 0.95D-10 186.11
|
|
6 1 1 1.19902209 -0.81025219 -225.56476431 -0.00000043 -0.00000004 0.69D-11 0.18D-11 231.48
|
|
7 1 1 1.19902218 -0.81025221 -225.56476433 -0.00000002 -0.00000003 0.17D-12 0.41D-13 276.90
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19902218 -0.75054556 -225.50505768
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00415544 0.00188562
|
|
Space S -0.14276648 0.05593213
|
|
Space P -0.60362364 0.14120442
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.7%
|
|
S 3.9% 3.9%
|
|
P 0.3% 89.6% 0.8%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.5%
|
|
|
|
Total CPU: 276.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00188562 gnorms= 0.05593213 gnormp= 0.14120442 gnorm= 1.19902218
|
|
ecorri= -0.00415544 ecorrs= -0.14276648 ecorrp= -0.60362364 ecorr= -0.81025221
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222/22/00 0.9402894
|
|
2222222222/2/\0/ -0.1332908
|
|
2222222222//2\/0 -0.1101903
|
|
2222222222/2\/0/ 0.0993014
|
|
2222222222/20/20 -0.0963130
|
|
2222222222/202/0 -0.0898824
|
|
2222222222//\20/ 0.0817031
|
|
2222222222/220/0 0.0700424
|
|
2222222222/20/02 -0.0699457
|
|
2222222222/2/0\/ -0.0663053
|
|
2222222222/2//0\ -0.0621507
|
|
2222222222//\//\ 0.0610933
|
|
2222222222/\2//0 0.0576163
|
|
2222222222/02/20 -0.0533718
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00188562 -0.00415544 0.80128016
|
|
Singles 0.05593213 -0.14276648 -0.30824739
|
|
Pairs 0.14120442 -0.60362362 -1.30328499
|
|
Total 1.19902218 -0.75054554 -0.81025221
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.75451212
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.91676589
|
|
One electron energy -623.13226939
|
|
Two electron energy 234.06315534
|
|
Virial quotient -1.00288106
|
|
Correlation energy -0.81025221
|
|
!RSPT2 STATE 1.2 Energy -225.564764334252
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 2.49797990 -1.94433094 0.00000000
|
|
Dipole moment /Debye 6.34881576 -4.94167262 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -225.449173255817
|
|
|
|
Correlation energy -0.83291412
|
|
!RSPT3 STATE 1.2 Energy -225.587426236383
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 9 21.05 500 610 700 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 * 3346.45 592.44 395.16 687.36 595.62 592.21 404.86 31.59 47.04 0.02
|
|
REAL TIME * 3384.99 SEC
|
|
DISK USED * 11.02 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: 2 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 162 conf 298 CSFs
|
|
N elec internal: 9736 conf 32304 CSFs
|
|
N-1 el internal: 15351 conf 101139 CSFs
|
|
N-2 el internal: 10899 conf 140029 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
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: 25
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -224.72053512
|
|
1 -224.75451212
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 101139
|
|
|
|
Number of internal configurations: 16354
|
|
Number of singly external configurations: 15156772
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 21055223
|
|
Total number of uncontracted configurations: 3420905370
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17377819
|
|
Zeroth-order valence energy: -15.47809173
|
|
Zeroth-order total energy: -117.14752020
|
|
First-order energy: -107.57301493
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 603661 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 1.05348364 -0.01604509 -224.73658022 -0.01604509 -0.72558105 0.53D-01 0.14D+00 7.77
|
|
2 1 2 1.19066690 -0.79740590 -225.51794102 -0.78136081 -0.00084532 0.16D-03 0.16D-03 53.15
|
|
3 1 2 1.19649485 -0.80006102 -225.52059614 -0.00265512 -0.00026700 0.87D-06 0.77D-06 98.60
|
|
4 1 2 1.19685885 -0.80017451 -225.52070963 -0.00011349 -0.00000537 0.13D-07 0.55D-08 144.05
|
|
5 1 2 1.19687636 -0.80017980 -225.52071493 -0.00000529 -0.00000130 0.16D-09 0.85D-10 189.48
|
|
6 1 2 1.19687824 -0.80018036 -225.52071549 -0.00000056 -0.00000005 0.32D-11 0.12D-11 234.85
|
|
7 1 2 1.19687839 -0.80018041 -225.52071553 -0.00000005 -0.00000001 0.59D-13 0.25D-13 280.23
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.19687839 -0.74111689 -225.46165202
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00390390 0.00177063
|
|
Space S -0.13718819 0.05377731
|
|
Space P -0.60002480 0.14133045
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 3.8% 3.9%
|
|
P 0.3% 88.6% 0.9%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.5%
|
|
|
|
Total CPU: 280.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00177063 gnorms= 0.05377731 gnormp= 0.14133045 gnorm= 1.19687839
|
|
ecorri= -0.00390390 ecorrs= -0.13718819 ecorrp= -0.60002480 ecorr= -0.80018041
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222/2/200 0.9289197
|
|
2222222222//\2/0 0.1284420
|
|
2222222222/2/002 -0.1264658
|
|
2222222222/2200/ 0.1116881
|
|
2222222222///2\0 -0.1011938
|
|
2222222222/2/020 -0.0923872
|
|
2222222222/2020/ -0.0890402
|
|
2222222222/2/\/0 0.0888026
|
|
2222222222//2\0/ 0.0844018
|
|
2222222222/2\//0 -0.0729749
|
|
2222222222///\20 -0.0706596
|
|
2222222222/0/220 -0.0661525
|
|
2222222222///\02 0.0651920
|
|
2222222222/2//\0 0.0580040
|
|
2222222222//2/0\ -0.0514451
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00177063 -0.00390390 0.79175032
|
|
Singles 0.05377731 -0.13718818 -0.29624287
|
|
Pairs 0.14133045 -0.60002477 -1.29568786
|
|
Total 1.19687839 -0.74111686 -0.80018041
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.72053512
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.97281532
|
|
One electron energy -622.86664936
|
|
Two electron energy 233.84158410
|
|
Virial quotient -1.00243541
|
|
Correlation energy -0.80018041
|
|
!RSPT2 STATE 2.2 Energy -225.520715534348
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 2.58758634 -1.45530943 0.00000000
|
|
Dipole moment /Debye 6.57655769 -3.69878534 0.00000000
|
|
|
|
!RSPT expec <2.2|H|2.2> -225.409295370271
|
|
|
|
Correlation energy -0.82436227
|
|
!RSPT3 STATE 2.2 Energy -225.544897390682
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 3942.36 595.91 592.44 395.16 687.36 595.62 592.21 404.86 31.59 47.04 0.02
|
|
REAL TIME * 3985.29 SEC
|
|
DISK USED * 11.02 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 162 conf 298 CSFs
|
|
N elec internal: 9736 conf 32304 CSFs
|
|
N-1 el internal: 15351 conf 101139 CSFs
|
|
N-2 el internal: 10899 conf 140029 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
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: 25
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -224.69776292
|
|
2 -224.72053512
|
|
1 -224.75451212
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 101139
|
|
|
|
Number of internal configurations: 16354
|
|
Number of singly external configurations: 15156772
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 21055223
|
|
Total number of uncontracted configurations: 3420905370
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17377819
|
|
Zeroth-order valence energy: -11.04818910
|
|
Zeroth-order total energy: -112.71761757
|
|
First-order energy: -111.98014535
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 603661 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 3 1.06037227 -0.01811168 -224.71587460 -0.01811168 -0.80251959 0.60D-01 0.16D+00 8.42
|
|
2 1 3 1.21733802 -0.84568661 -225.54344952 -0.82757493 0.00505305 0.70D-03 0.54D-03 53.87
|
|
3 1 3 1.20707023 -0.84515333 -225.54291624 0.00053328 -0.00128459 0.16D-04 0.84D-05 99.30
|
|
4 1 3 1.20788347 -0.84543789 -225.54320081 -0.00028457 0.00013571 0.56D-06 0.22D-06 144.75
|
|
5 1 3 1.20781053 -0.84541709 -225.54318000 0.00002081 -0.00002494 0.22D-07 0.74D-08 190.20
|
|
6 1 3 1.20782211 -0.84542062 -225.54318354 -0.00000354 0.00000362 0.10D-08 0.29D-09 235.53
|
|
7 1 3 1.20782061 -0.84542015 -225.54318307 0.00000047 -0.00000071 0.51D-10 0.12D-10 280.91
|
|
8 1 3 1.20782090 -0.84542024 -225.54318316 -0.00000009 0.00000012 0.27D-11 0.60D-12 326.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 3 1.20782090 -0.78307397 -225.48083689
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00381474 0.00216141
|
|
Space S -0.14108959 0.05538280
|
|
Space P -0.63816964 0.15027670
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 3.8% 3.8%
|
|
P 0.3% 88.7% 0.8%
|
|
|
|
Initialization: 0.2%
|
|
Other: 0.5%
|
|
|
|
Total CPU: 326.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00216141 gnorms= 0.05538280 gnormp= 0.15027670 gnorm= 1.20782090
|
|
ecorri= -0.00381474 ecorrs= -0.14108959 ecorrp= -0.63816964 ecorr= -0.84542024
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/0222/0 0.9352660
|
|
222222222/02220/ 0.2065898
|
|
222222222/0220/2 -0.1460871
|
|
222222222/022/20 0.1427518
|
|
222222222/02/220 0.0904333
|
|
222222222/022/02 -0.0685343
|
|
222222222/022//\ 0.0580744
|
|
222222222/0/2\/2 -0.0545335
|
|
222222222/0/2220 0.0535326
|
|
222222222/02\2// -0.0525760
|
|
|
|
|
|
RESULTS FOR STATE 3.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00216141 -0.00381474 0.83718328
|
|
Singles 0.05538280 -0.14108956 -0.30464550
|
|
Pairs 0.15027670 -0.63816963 -1.37795802
|
|
Total 1.20782090 -0.78307393 -0.84542024
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.69776292
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.62819006
|
|
One electron energy -628.03549926
|
|
Two electron energy 238.98796638
|
|
Virial quotient -0.99962324
|
|
Correlation energy -0.84542024
|
|
!RSPT2 STATE 3.2 Energy -225.543183158624
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.2 Dipole moment -0.59222640 -0.06169444 0.00000000
|
|
Dipole moment /Debye -1.50519077 -0.15680137 0.00000000
|
|
|
|
!RSPT expec <3.2|H|3.2> -225.412690256573
|
|
|
|
Correlation energy -0.86350414
|
|
!RSPT3 STATE 3.2 Energy -225.561267051217
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
|
|
CPU TIMES * 4584.33 641.96 595.91 592.44 395.16 687.36 595.62 592.21 404.86 31.59 47.04
|
|
REAL TIME * 4632.15 SEC
|
|
DISK USED * 11.02 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -225.561267051217
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
|
|
-225.56126705 -225.54489739 -225.58742624 -225.79750021 -225.56394460 -225.54681061 -225.58990154 -225.79801219
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|