2162 lines
93 KiB
Plaintext
2162 lines
93 KiB
Plaintext
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Working directory : /state/partition1/1196159/molpro.HMx2fKDePa/
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Global scratch directory : /state/partition1/1196159/molpro.HMx2fKDePa/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196159/molpro.HMx2fKDePa/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,imidazole, CASPT3(8,7)/aug-cc-pVTZ 1A',1A'',2A'',3A'' calculation
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memory,2000,m
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file,2,imid_sa4cas7_avtz_as.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,36,2,0
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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,36,2,0}
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{RS3,shift=0.3
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wf,36,2,0
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state,1,2}
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{RS3,shift=0.3
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wf,36,2,0
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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,36,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,0
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state,1,3}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * imidazole, CASPT3(8,7)/aug-cc-pVTZ 1A',1A'',2A'',3A'' calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 13:51:57
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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_as.wfu assigned. Implementation=df Size= 21.05 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_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 = RS3
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_DMX = -0.58897735
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_DMY = -0.04873217
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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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_EMP2 = -225.54647465
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_EMP3 = -225.54814389
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_ENERGC(1:3) = -225.44149324 -225.39831211 -225.38295196
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_ENERGR = -224.67666397
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_ENERGU = -225.48800278
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_ENERGY = -225.54814389
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_ENERGY_METHOD = RS3
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -224.77138880
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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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_TROV = 1.00000000
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_HMAT = -225.38295196
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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) = 4.28376655 4.28376655 4.28376655 4.28376655
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_DMY_CC(1:4) = 1.65218952 1.65218952 1.65218952 1.65218952
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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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_XX(1:4) = -19.72576503 -48.54123718 -46.76965294 -16.18332601
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_YY(1:4) = -16.19937201 -28.03974488 -30.27078218 -17.82650809
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_ZZ(1:4) = -23.31416389 -32.83110658 -33.07818375 -24.42220260
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_XY(1:4) = -1.79839347 7.54287553 6.54235131 -0.91234167
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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) = 0.03100292 -18.10581145 -15.09516998 4.94102933
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_QMYY(1:4) = 5.32059245 12.64642700 9.65313617 2.47625622
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_QMZZ(1:4) = -5.35159537 5.45938445 5.44203381 -7.41728555
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_QMXY(1:4) = -2.69759021 11.31431329 9.81352696 -1.36851251
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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) = -59.23930093 -109.41208864 -110.11861888 -58.43203669
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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 21.05 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.47 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: 8.10 SEC, REAL TIME: 11.66 SEC
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SORT2 READ 678541704. AND WROTE 688174246. INTEGRALS IN 13702 RECORDS. CPU TIME: 6.64 SEC, REAL TIME: 8.86 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 21.05 500 610 700 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 * 46.45 46.31 0.01
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REAL TIME * 55.54 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=Singlet Space symmetry=2
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Number of states: 3
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Number of CSFs: 230 (600 determinants, 1225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (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: 6136
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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 15 36 0 -224.77138880 -224.77138880 -0.00000000 0.00002801 0.00000001 0.00000002 0.91E-08 10.87
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.63E-08)
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Final energy: -224.77138880
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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 0.99837
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5.1 2.00000 0.00000 3 1 s 0.99822
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6.1 2.00000 0.00000 1 2 s 0.39361 2 2 s 0.29001 3 2 s 0.25586 4 2 s 0.55254
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5 2 s 0.40532
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7.1 2.00000 0.00000 3 2 s 0.25798 4 2 s -0.56958 5 2 s 0.60769
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8.1 2.00000 0.00000 1 2 s -0.45719 2 2 s 0.55538 3 2 s 0.49498
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9.1 2.00000 0.00000 1 2 s -0.37430 2 2 s -0.34470 3 1 px 0.32257 4 1 px -0.38364
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5 1 py -0.30973 7 1 s 0.48316
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10.1 2.00000 0.00000 1 1 px -0.34692 2 1 px 0.31226 3 2 s 0.42719 4 1 px 0.29019
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4 1 py 0.34893 5 2 s -0.28828 9 1 s 0.32124
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11.1 2.00000 0.00000 1 1 py -0.30590 2 1 py 0.32642 4 1 px 0.36592 6 1 s -0.39577
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7 1 s -0.32056 8 1 s -0.39097
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12.1 2.00000 0.00000 2 1 px -0.53127 3 1 px 0.51376 4 1 px 0.30198 5 1 py -0.29513
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7 1 s -0.38377 8 1 s 0.35817
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13.1 2.00000 0.00000 1 1 px 0.26634 1 1 py 0.28496 2 1 py 0.48100 4 1 py -0.46665
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6 1 s 0.35786 8 1 s -0.49967 8 3 s 0.28777 9 1 s 0.30775
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14.1 2.00000 0.00000 1 1 py 0.47374 3 1 py 0.50981 5 1 py -0.40240 6 1 s 0.46752
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6 3 s -0.32058 9 1 s -0.54918 9 3 s 0.35021
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15.1 1.00000 0.00000 5 2 s 0.35468 5 5 s 0.25913 5 1 px 0.78717
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16.1 1.00000 0.00000 1 4 s -0.36030 1 5 s -0.68536 3 4 s -0.34598 3 5 s -0.61938
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6 3 s 0.42071 7 4 s 1.13474 8 3 s 0.36385 8 4 s 0.40090
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1.2 1.00000 0.00000 1 1 pz 0.36668 2 1 pz 0.30833 3 1 pz 0.26444 4 1 pz 0.51413
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5 1 pz 0.33862
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2.2 1.00000 0.00000 3 1 pz 0.30082 4 1 pz -0.57303 5 1 pz 0.59467
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3.2 1.00000 0.00000 1 1 pz 0.46523 2 1 pz -0.53952 3 1 pz -0.49734
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4.2 1.00000 0.00000 1 1 pz 0.74763 2 1 pz 0.35042 4 1 pz -0.50369 5 1 pz -0.49416
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5.2 1.00000 0.00000 2 1 pz -0.73282 3 1 pz 0.81671 5 1 pz -0.50426
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CI Coefficients of symmetry 1
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=============================
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20 22200 0.95500038
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20 22002 -0.10433500
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20 22020 -0.09808177
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20 20220 -0.08593548
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20 2b2a0 -0.08495907
|
|
20 2a2b0 0.08495907
|
|
20 20202 -0.05397047
|
|
|
|
Energy: -224.93870992
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2b 22a00 0.66462249 -0.00979592 0.00188693
|
|
2a 22b00 -0.66462249 0.00979592 -0.00188693
|
|
a0 222b0 -0.00207854 -0.00427297 0.65879830
|
|
b0 222a0 0.00207854 0.00427297 -0.65879830
|
|
2b 2a200 0.01264983 0.65744147 0.00397991
|
|
2a 2b200 -0.01264983 -0.65744147 -0.00397991
|
|
a0 22b20 0.00008148 -0.00061003 0.10857909
|
|
b0 22a20 -0.00008148 0.00061003 -0.10857909
|
|
b0 220a2 -0.00027064 -0.00071298 0.10678825
|
|
a0 220b2 0.00027064 0.00071298 -0.10678825
|
|
b0 2a220 0.00018512 0.00066371 -0.10265075
|
|
a0 2b220 -0.00018512 -0.00066371 0.10265075
|
|
2b 2ba0a 0.10196522 -0.04580877 0.00075773
|
|
2a 2ab0b 0.10196522 -0.04580877 0.00075773
|
|
2b ab2a0 -0.01585830 0.09358792 0.00109443
|
|
2a ba2b0 -0.01585830 0.09358792 0.00109443
|
|
2b 2a002 -0.00507451 -0.08883085 -0.00047003
|
|
2a 2b002 0.00507451 0.08883085 0.00047003
|
|
a0 22bba 0.00070681 0.00048710 -0.08156725
|
|
b0 22aab 0.00070681 0.00048710 -0.08156725
|
|
b0 2220a 0.00044491 0.00136439 -0.08006557
|
|
a0 2220b -0.00044491 -0.00136439 0.08006557
|
|
2b 2200a 0.02892019 0.07748799 0.00079481
|
|
2a 2200b -0.02892019 -0.07748799 -0.00079481
|
|
2b 2baa0 -0.00652910 -0.06928970 -0.00159202
|
|
2a 2abb0 -0.00652910 -0.06928970 -0.00159202
|
|
2b 2a020 0.00899219 -0.06806439 -0.00053868
|
|
2a 2b020 -0.00899219 0.06806439 0.00053868
|
|
2b a2ba0 -0.06662855 -0.02041814 -0.00044797
|
|
2a b2ab0 -0.06662855 -0.02041814 -0.00044797
|
|
2b 20a20 -0.06438871 0.00879037 0.00008231
|
|
2a 20b20 0.06438871 -0.00879037 -0.00008231
|
|
a0 22bab -0.00039560 -0.00009468 0.06350116
|
|
b0 22aba -0.00039560 -0.00009468 0.06350116
|
|
2a 2ba0b -0.06306014 0.03254822 -0.00075567
|
|
2b 2ab0a -0.06306014 0.03254822 -0.00075567
|
|
2b aa2b0 0.00356202 -0.06070591 -0.00030039
|
|
2a bb2a0 0.00356202 -0.06070591 -0.00030039
|
|
2b b2aa0 0.06012925 0.01403661 0.00026717
|
|
2a a2bb0 0.06012925 0.01403661 0.00026717
|
|
2b 2020a -0.03896883 -0.05967064 -0.00065672
|
|
2a 2020b 0.03896883 0.05967064 0.00065672
|
|
2b 202a0 -0.05896201 -0.00778331 0.00006881
|
|
2a 202b0 0.05896201 0.00778331 -0.00006881
|
|
2b a2b0a -0.00034393 0.05661011 0.00050935
|
|
2a b2a0b -0.00034393 0.05661011 0.00050935
|
|
2b ab20a 0.05497471 0.00767230 0.00035780
|
|
2a ba20b 0.05497471 0.00767230 0.00035780
|
|
2b 20a02 -0.05112099 -0.00268701 -0.00036912
|
|
2a 20b02 0.05112099 0.00268701 0.00036912
|
|
2b 2b0aa 0.05007203 0.00012407 0.00016459
|
|
2a 2a0bb 0.05007203 0.00012407 0.00016459
|
|
|
|
Energy: -224.75339389 -224.71678742 -224.67666397
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -224.938709924586
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.25423451
|
|
One electron energy -629.40961544
|
|
Two electron energy 240.96655580
|
|
Virial ratio 1.99859925
|
|
|
|
!MCSCF STATE 1.1 Dipole moment -1.62794975 0.27199959 0.00000000
|
|
Dipole moment /Debye -4.13756453 0.69130872 0.00000000
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -224.753393885153
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.15230696
|
|
One electron energy -622.84065471
|
|
Two electron energy 234.58291111
|
|
Virial ratio 2.00268160
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 2.58446495 -2.04858385 0.00000000
|
|
Dipole moment /Debye 6.56862442 -5.20663975 0.00000000
|
|
|
|
Results for state 2.2
|
|
=====================
|
|
!MCSCF STATE 2.2 Energy -224.716787415656
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.03751343
|
|
One electron energy -622.34294731
|
|
Two electron energy 234.12181018
|
|
Virial ratio 2.00303197
|
|
|
|
!MCSCF STATE 2.2 Dipole moment 2.71527729 -1.46419733 0.00000000
|
|
Dipole moment /Debye 6.90109446 -3.72137466 0.00000000
|
|
|
|
Results for state 3.2
|
|
=====================
|
|
!MCSCF STATE 3.2 Energy -224.676663967601
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.44201004
|
|
One electron energy -629.14199702
|
|
Two electron energy 240.96098333
|
|
Virial ratio 1.99660513
|
|
|
|
!MCSCF STATE 3.2 Dipole moment -0.51752972 -0.01680200 0.00000000
|
|
Dipole moment /Debye -1.31534319 -0.04270362 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> -1.627949752557 au = -4.137564532103 Debye
|
|
!MCSCF expec <1.2|DMX|1.2> 2.584464947953 au = 6.568624422418 Debye
|
|
!MCSCF expec <2.2|DMX|2.2> 2.715277293188 au = 6.901094462821 Debye
|
|
!MCSCF expec <3.2|DMX|3.2> -0.517529720820 au = -1.315343187841 Debye
|
|
|
|
!MCSCF expec <1.1|DMY|1.1> 0.271999590172 au = 0.691308718389 Debye
|
|
!MCSCF expec <1.2|DMY|1.2> -2.048583853964 au = -5.206639751557 Debye
|
|
!MCSCF expec <2.2|DMY|2.2> -1.464197332076 au = -3.721374655258 Debye
|
|
!MCSCF expec <3.2|DMY|3.2> -0.016801996010 au = -0.042703617019 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|1.2> -0.012588039644 au = -0.031993509799 Debye
|
|
!MCSCF trans <1.1|DMZ|2.2> -0.100995464620 au = -0.256688052968 Debye
|
|
!MCSCF trans <1.1|DMZ|3.2> 0.288345195572 au = 0.732852382162 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.66877 4 1 s 0.99931
|
|
2.1 2.00000 -15.62181 5 1 s 0.99894
|
|
3.1 2.00000 -11.32696 1 1 s 1.00075
|
|
4.1 2.00000 -11.31229 2 1 s 0.99837
|
|
5.1 2.00000 -11.30208 3 1 s 0.99822
|
|
6.1 2.00000 -1.39552 1 2 s 0.39361 2 2 s 0.29001 3 2 s 0.25586 4 2 s 0.55254
|
|
5 2 s 0.40532
|
|
7.1 2.00000 -1.22214 3 2 s 0.25798 4 2 s -0.56958 5 2 s 0.60769
|
|
8.1 2.00000 -1.05867 1 2 s -0.45719 2 2 s 0.55538 3 2 s 0.49498
|
|
9.1 2.00000 -0.87676 1 2 s -0.37430 2 2 s -0.34470 3 1 px 0.32257 4 1 px -0.38364
|
|
5 1 py -0.30973 7 1 s 0.48316
|
|
10.1 2.00000 -0.84813 1 1 px -0.34692 2 1 px 0.31226 3 2 s 0.42719 4 1 px 0.29019
|
|
4 1 py 0.34893 5 2 s -0.28828 9 1 s 0.32124
|
|
11.1 2.00000 -0.79974 1 1 py -0.30590 2 1 py 0.32642 4 1 px 0.36592 6 1 s -0.39577
|
|
7 1 s -0.32056 8 1 s -0.39097
|
|
12.1 2.00000 -0.65730 2 1 px -0.53127 3 1 px 0.51376 4 1 px 0.30198 5 1 py -0.29513
|
|
7 1 s -0.38377 8 1 s 0.35817
|
|
13.1 2.00000 -0.64546 1 1 px 0.26634 1 1 py 0.28496 2 1 py 0.48100 4 1 py -0.46665
|
|
6 1 s 0.35786 8 1 s -0.49967 8 3 s 0.28777 9 1 s 0.30775
|
|
14.1 2.00000 -0.62401 1 1 py 0.47374 3 1 py 0.50981 5 1 py -0.40240 6 1 s 0.46752
|
|
6 3 s -0.32058 9 1 s -0.54918 9 3 s 0.35021
|
|
15.1 1.74827 -0.46239 5 2 s 0.35468 5 5 s 0.25913 5 1 px 0.78717
|
|
16.1 0.50031 0.01217 1 4 s -0.36030 1 5 s -0.68536 3 4 s -0.34598 3 5 s -0.61938
|
|
6 3 s 0.42071 7 4 s 1.13474 8 3 s 0.36385 8 4 s 0.40090
|
|
1.2 1.95948 -0.62977 1 1 pz 0.36668 2 1 pz 0.30833 3 1 pz 0.26444 4 1 pz 0.51413
|
|
5 1 pz 0.33862
|
|
2.2 1.70302 -0.41625 3 1 pz 0.30082 4 1 pz -0.57303 5 1 pz 0.59467
|
|
3.2 1.67250 -0.32828 1 1 pz 0.46523 2 1 pz -0.53952 3 1 pz -0.49734
|
|
4.2 0.32525 0.10536 1 1 pz 0.74763 2 1 pz 0.35042 4 1 pz -0.50369 5 1 pz -0.49416
|
|
5.2 0.09117 0.20928 2 1 pz -0.73282 3 1 pz 0.81671 5 1 pz -0.50426
|
|
|
|
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 0.95500038
|
|
20 22002 -0.10433500
|
|
20 22020 -0.09808177
|
|
20 20220 -0.08593548
|
|
20 2b2a0 -0.08495908
|
|
20 2a2b0 0.08495908
|
|
20 20202 -0.05397047
|
|
|
|
Energy: -224.93870992
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2b 22a00 0.66462249 -0.00979592 0.00188693
|
|
2a 22b00 -0.66462249 0.00979592 -0.00188693
|
|
a0 222b0 -0.00207854 -0.00427297 0.65879830
|
|
b0 222a0 0.00207854 0.00427297 -0.65879830
|
|
2b 2a200 0.01264983 0.65744147 0.00397991
|
|
2a 2b200 -0.01264983 -0.65744147 -0.00397991
|
|
a0 22b20 0.00008148 -0.00061003 0.10857909
|
|
b0 22a20 -0.00008148 0.00061003 -0.10857909
|
|
b0 220a2 -0.00027064 -0.00071298 0.10678825
|
|
a0 220b2 0.00027064 0.00071298 -0.10678825
|
|
b0 2a220 0.00018512 0.00066371 -0.10265075
|
|
a0 2b220 -0.00018512 -0.00066371 0.10265075
|
|
2b 2ba0a 0.10196522 -0.04580877 0.00075773
|
|
2a 2ab0b 0.10196522 -0.04580877 0.00075773
|
|
2b ab2a0 -0.01585830 0.09358792 0.00109443
|
|
2a ba2b0 -0.01585830 0.09358792 0.00109443
|
|
2b 2a002 -0.00507451 -0.08883085 -0.00047003
|
|
2a 2b002 0.00507451 0.08883085 0.00047003
|
|
a0 22bba 0.00070681 0.00048710 -0.08156725
|
|
b0 22aab 0.00070681 0.00048710 -0.08156725
|
|
b0 2220a 0.00044491 0.00136439 -0.08006556
|
|
a0 2220b -0.00044491 -0.00136439 0.08006556
|
|
2b 2200a 0.02892019 0.07748799 0.00079481
|
|
2a 2200b -0.02892019 -0.07748799 -0.00079481
|
|
2b 2baa0 -0.00652909 -0.06928970 -0.00159202
|
|
2a 2abb0 -0.00652909 -0.06928970 -0.00159202
|
|
2b 2a020 0.00899219 -0.06806439 -0.00053868
|
|
2a 2b020 -0.00899219 0.06806439 0.00053868
|
|
2b a2ba0 -0.06662855 -0.02041814 -0.00044797
|
|
2a b2ab0 -0.06662855 -0.02041814 -0.00044797
|
|
2b 20a20 -0.06438871 0.00879037 0.00008231
|
|
2a 20b20 0.06438871 -0.00879037 -0.00008231
|
|
a0 22bab -0.00039560 -0.00009468 0.06350116
|
|
b0 22aba -0.00039560 -0.00009468 0.06350116
|
|
2a 2ba0b -0.06306014 0.03254822 -0.00075567
|
|
2b 2ab0a -0.06306014 0.03254822 -0.00075567
|
|
2b aa2b0 0.00356201 -0.06070591 -0.00030039
|
|
2a bb2a0 0.00356201 -0.06070591 -0.00030039
|
|
2b b2aa0 0.06012925 0.01403661 0.00026717
|
|
2a a2bb0 0.06012925 0.01403661 0.00026717
|
|
2b 2020a -0.03896883 -0.05967064 -0.00065672
|
|
2a 2020b 0.03896883 0.05967064 0.00065672
|
|
2b 202a0 -0.05896201 -0.00778331 0.00006881
|
|
2a 202b0 0.05896201 0.00778331 -0.00006881
|
|
2b a2b0a -0.00034392 0.05661011 0.00050935
|
|
2a b2a0b -0.00034392 0.05661011 0.00050935
|
|
2b ab20a 0.05497471 0.00767229 0.00035780
|
|
2a ba20b 0.05497471 0.00767229 0.00035780
|
|
2b 20a02 -0.05112099 -0.00268701 -0.00036912
|
|
2a 20b02 0.05112099 0.00268701 0.00036912
|
|
2b 2b0aa 0.05007203 0.00012407 0.00016459
|
|
2a 2a0bb 0.05007203 0.00012407 0.00016459
|
|
|
|
Energy: -224.75339389 -224.71678742 -224.67666397
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 64.74 18.29 46.31 0.01
|
|
REAL TIME * 75.72 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: 7.16 sec, npass= 1 Memory used: 7.98 MW
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.93870992
|
|
|
|
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= 0.39D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17365585
|
|
Zeroth-order valence energy: -17.90581261
|
|
Zeroth-order total energy: -119.57511873
|
|
First-order energy: -105.36359119
|
|
|
|
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 1.06231847 -0.01869554 -224.95740547 -0.01869554 -0.80401852 0.62D-01 0.16D+00 13.39
|
|
2 1 1 1.21727208 -0.84719441 -225.78590434 -0.82849887 0.00540659 0.60D-03 0.47D-03 40.12
|
|
3 1 1 1.20747624 -0.84626899 -225.78497891 0.00092542 -0.00105216 0.12D-04 0.53D-05 66.90
|
|
4 1 1 1.20809070 -0.84647839 -225.78518831 -0.00020940 0.00010769 0.33D-06 0.11D-06 93.69
|
|
5 1 1 1.20804284 -0.84646453 -225.78517445 0.00001386 -0.00001601 0.95D-08 0.31D-08 120.47
|
|
6 1 1 1.20804916 -0.84646646 -225.78517639 -0.00000194 0.00000225 0.33D-09 0.95D-10 147.21
|
|
7 1 1 1.20804837 -0.84646623 -225.78517615 0.00000024 -0.00000036 0.11D-10 0.32D-11 173.99
|
|
8 1 1 1.20804850 -0.84646626 -225.78517619 -0.00000004 0.00000006 0.43D-12 0.11D-12 200.83
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20804850 -0.78405171 -225.72276164
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00301093 0.00141450
|
|
Space S -0.13921377 0.05621115
|
|
Space P -0.64182701 0.15042285
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 4.4% 2.8%
|
|
P 0.4% 84.6% 1.4%
|
|
|
|
Initialization: 5.4%
|
|
Other: 0.5%
|
|
|
|
Total CPU: 200.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00141450 gnorms= 0.05621115 gnormp= 0.15042285 gnorm= 1.20804850
|
|
ecorri= -0.00301093 ecorrs= -0.13921377 ecorrp= -0.64182701 ecorr= -0.84646626
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222022200 0.9550004
|
|
222222222202/2\0 0.1201505
|
|
2222222222022002 -0.1043351
|
|
2222222222022020 -0.0980820
|
|
2222222222020220 -0.0859355
|
|
222222222202//\\ 0.0858532
|
|
22222222220/\2/\ 0.0616306
|
|
22222222220/2\02 -0.0606254
|
|
22222222220/2\20 0.0597982
|
|
22222222220220/\ 0.0566150
|
|
2222222222020202 -0.0539701
|
|
22222222220/2\/\ 0.0514036
|
|
|
|
|
|
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 0.00141450 -0.00301093 0.83996501
|
|
Singles 0.05621115 -0.13921377 -0.30059180
|
|
Pairs 0.15042285 -0.64182700 -1.38583947
|
|
Total 1.20804850 -0.78405170 -0.84646626
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.93870992
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.35935791
|
|
One electron energy -628.11283324
|
|
Two electron energy 238.82330733
|
|
Virial quotient -1.00188951
|
|
Correlation energy -0.84646626
|
|
!RSPT2 STATE 1.1 Energy -225.785176188765
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.49502470 0.23908268 0.00000000
|
|
Dipole moment /Debye -3.79972487 0.60764775 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.649832156228
|
|
|
|
Correlation energy -0.85907012
|
|
!RSPT3 STATE 1.1 Energy -225.797780047941
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 466.76 402.01 18.29 46.31 0.01
|
|
REAL TIME * 482.83 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 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 9951 conf 21235 CSFs
|
|
N-1 el internal: 15351 conf 57835 CSFs
|
|
N-2 el internal: 10899 conf 73899 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.75339389
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.23D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 57835
|
|
|
|
Number of internal configurations: 10490
|
|
Number of singly external configurations: 8687780
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14580367
|
|
Total number of uncontracted configurations: 1805563968
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.46D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17365585
|
|
Zeroth-order valence energy: -21.53661977
|
|
Zeroth-order total energy: -123.20592590
|
|
First-order energy: -101.54746799
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5318751 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 514836 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 1.06394252 -0.01918275 -224.77257664 -0.01918275 -0.74773179 0.64D-01 0.14D+00 3.35
|
|
2 1 1 1.20407722 -0.82106655 -225.57446044 -0.80188380 -0.00046567 0.26D-03 0.18D-03 29.78
|
|
3 1 1 1.20909400 -0.82359490 -225.57698879 -0.00252835 -0.00046791 0.37D-05 0.11D-05 56.31
|
|
4 1 1 1.20942255 -0.82370030 -225.57709418 -0.00010540 -0.00000075 0.13D-06 0.20D-07 82.78
|
|
5 1 1 1.20943719 -0.82370482 -225.57709870 -0.00000452 -0.00000397 0.74D-08 0.80D-09 109.29
|
|
6 1 1 1.20943903 -0.82370537 -225.57709926 -0.00000055 0.00000007 0.51D-09 0.47D-10 135.75
|
|
7 1 1 1.20943933 -0.82370546 -225.57709935 -0.00000009 -0.00000007 0.35D-10 0.32D-11 162.21
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20943933 -0.76087366 -225.51426755
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00437470 0.00217273
|
|
Space S -0.14927504 0.06382668
|
|
Space P -0.60722392 0.14343993
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.7%
|
|
S 4.6% 3.0%
|
|
P 0.5% 88.7% 1.5%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 162.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00217273 gnorms= 0.06382668 gnormp= 0.14343993 gnorm= 1.20943933
|
|
ecorri= -0.00437470 ecorrs= -0.14927504 ecorrp= -0.60722392 ecorr= -0.82370546
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222/22\00 0.9399182
|
|
2222222222/2/\0\ -0.1766094
|
|
2222222222//2\\0 -0.1041469
|
|
2222222222/20\20 -0.0910592
|
|
2222222222/2/0\\ -0.0867272
|
|
2222222222/202\0 -0.0833844
|
|
2222222222/\/20\ -0.0830558
|
|
2222222222/\2/\0 0.0731278
|
|
2222222222/20\02 -0.0722961
|
|
2222222222/220\0 0.0669321
|
|
2222222222//\\/\ 0.0614154
|
|
2222222222/2020\ -0.0551102
|
|
2222222222/02\20 -0.0543573
|
|
|
|
|
|
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 0.00217273 -0.00437470 0.81423353
|
|
Singles 0.06382668 -0.14927504 -0.32320390
|
|
Pairs 0.14343993 -0.60722391 -1.31473510
|
|
Total 1.20943933 -0.76087364 -0.82370546
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.75339389
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.94415415
|
|
One electron energy -623.14984049
|
|
Two electron energy 234.06839142
|
|
Virial quotient -1.00281379
|
|
Correlation energy -0.82370546
|
|
!RSPT2 STATE 1.2 Energy -225.577099347571
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 2.58296900 -1.94141312 0.00000000
|
|
Dipole moment /Debye 6.56482236 -4.93425675 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -225.444230952553
|
|
|
|
Correlation energy -0.83552555
|
|
!RSPT3 STATE 1.2 Energy -225.588919439280
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 828.68 361.92 402.01 18.29 46.31 0.01
|
|
REAL TIME * 848.27 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 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 9951 conf 21235 CSFs
|
|
N-1 el internal: 15351 conf 57835 CSFs
|
|
N-2 el internal: 10899 conf 73899 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -224.71678742
|
|
1 -224.75339389
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 57835
|
|
|
|
Number of internal configurations: 10490
|
|
Number of singly external configurations: 8687780
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14580367
|
|
Total number of uncontracted configurations: 1805563968
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17365585
|
|
Zeroth-order valence energy: -21.70117454
|
|
Zeroth-order total energy: -123.37048066
|
|
First-order energy: -101.34630675
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5318751 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 514836 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 1.06236669 -0.01871001 -224.73549742 -0.01871001 -0.73640434 0.62D-01 0.14D+00 4.52
|
|
2 1 2 1.20183831 -0.81206099 -225.52884840 -0.79335098 -0.00086713 0.25D-03 0.18D-03 30.93
|
|
3 1 2 1.20778552 -0.81484146 -225.53162888 -0.00278048 -0.00030629 0.21D-05 0.11D-05 57.38
|
|
4 1 2 1.20818751 -0.81496809 -225.53175550 -0.00012663 -0.00000355 0.89D-07 0.13D-07 83.84
|
|
5 1 2 1.20820867 -0.81497453 -225.53176195 -0.00000644 -0.00000177 0.25D-08 0.54D-09 110.28
|
|
6 1 2 1.20821163 -0.81497542 -225.53176284 -0.00000089 -0.00000003 0.17D-09 0.18D-10 136.71
|
|
7 1 2 1.20821197 -0.81497552 -225.53176294 -0.00000010 -0.00000002 0.70D-11 0.12D-11 163.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.20821197 -0.75251193 -225.46929935
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00441704 0.00227102
|
|
Space S -0.14448459 0.06240566
|
|
Space P -0.60361030 0.14353529
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 4.6% 2.9%
|
|
P 0.5% 88.1% 1.5%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 163.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00227102 gnorms= 0.06240566 gnormp= 0.14353529 gnorm= 1.20821197
|
|
ecorri= -0.00441704 ecorrs= -0.14448459 ecorrp= -0.60361030 ecorr= -0.81497552
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222/2\200 0.9297626
|
|
2222222222/\/2\0 -0.1542929
|
|
2222222222/2\002 -0.1256258
|
|
2222222222/2/\\0 0.1200135
|
|
2222222222/2200\ 0.1095855
|
|
2222222222/2\020 -0.0962584
|
|
2222222222/\2/0\ -0.0876563
|
|
2222222222/2020\ -0.0843861
|
|
2222222222/2/\0\ 0.0793432
|
|
2222222222/0\220 -0.0659279
|
|
2222222222//\\20 -0.0642805
|
|
2222222222//\\02 0.0573574
|
|
2222222222//\2\0 0.0569534
|
|
2222222222/20/\\ 0.0500044
|
|
|
|
|
|
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 0.00227102 -0.00441704 0.80540811
|
|
Singles 0.06240566 -0.14448458 -0.31295557
|
|
Pairs 0.14353529 -0.60361027 -1.30742807
|
|
Total 1.20821197 -0.75251189 -0.81497552
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.71678742
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.02599158
|
|
One electron energy -622.92043300
|
|
Two electron energy 233.88432034
|
|
Virial quotient -1.00224761
|
|
Correlation energy -0.81497552
|
|
!RSPT2 STATE 2.2 Energy -225.531762939577
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 2.67962919 -1.53422019 0.00000000
|
|
Dipole moment /Debye 6.81049197 -3.89934334 0.00000000
|
|
|
|
!RSPT expec <2.2|H|2.2> -225.401145513802
|
|
|
|
Correlation energy -0.82684969
|
|
!RSPT3 STATE 2.2 Energy -225.543637101640
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1191.06 362.37 361.92 402.01 18.29 46.31 0.01
|
|
REAL TIME * 1213.85 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 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 9951 conf 21235 CSFs
|
|
N-1 el internal: 15351 conf 57835 CSFs
|
|
N-2 el internal: 10899 conf 73899 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -224.67666397
|
|
2 -224.71678742
|
|
1 -224.75339389
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 57835
|
|
|
|
Number of internal configurations: 10490
|
|
Number of singly external configurations: 8687780
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14580367
|
|
Total number of uncontracted configurations: 1805563968
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17365585
|
|
Zeroth-order valence energy: -17.24987336
|
|
Zeroth-order total energy: -118.91917949
|
|
First-order energy: -105.75748448
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5318751 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 514836 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 1.07456350 -0.02236905 -224.69903302 -0.02236905 -0.81972460 0.75D-01 0.17D+00 5.71
|
|
2 1 3 1.23348334 -0.86668309 -225.54334706 -0.84431404 0.00593411 0.12D-02 0.71D-03 32.21
|
|
3 1 3 1.22363213 -0.86688940 -225.54355337 -0.00020631 -0.00181754 0.87D-04 0.16D-04 58.82
|
|
4 1 3 1.22437795 -0.86719540 -225.54385936 -0.00030600 0.00023493 0.57D-05 0.12D-05 85.39
|
|
5 1 3 1.22438084 -0.86720103 -225.54386500 -0.00000563 -0.00006418 0.12D-05 0.67D-07 111.87
|
|
6 1 3 1.22438288 -0.86720213 -225.54386610 -0.00000110 0.00001154 0.10D-06 0.15D-07 138.40
|
|
7 1 3 1.22439295 -0.86720519 -225.54386916 -0.00000306 -0.00000455 0.31D-07 0.11D-08 164.90
|
|
8 1 3 1.22439173 -0.86720486 -225.54386882 0.00000033 0.00000090 0.26D-08 0.36D-09 191.36
|
|
9 1 3 1.22439355 -0.86720540 -225.54386937 -0.00000054 -0.00000050 0.88D-09 0.26D-10 217.82
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 3 1.22439355 -0.79988734 -225.47655130
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00508732 0.00334874
|
|
Space S -0.14993470 0.06749623
|
|
Space P -0.64486532 0.15354859
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 4.5% 2.9%
|
|
P 0.4% 88.2% 1.5%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 217.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00334874 gnorms= 0.06749623 gnormp= 0.15354859 gnorm= 1.22439355
|
|
ecorri= -0.00508732 ecorrs= -0.14993470 ecorrp= -0.64486532 ecorr= -0.86720540
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/0222\0 0.9316815
|
|
222222222/022\20 0.1535540
|
|
222222222/0220\2 -0.1510215
|
|
222222222/02\220 0.1451700
|
|
222222222/022\/\ 0.1450686
|
|
222222222/02220\ 0.1132298
|
|
222222222/02/2\\ 0.0790664
|
|
222222222/0\2220 0.0702105
|
|
222222222/0/2\\2 -0.0629975
|
|
222222222/022\02 -0.0537601
|
|
|
|
|
|
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 0.00334874 -0.00508732 0.85617458
|
|
Singles 0.06749623 -0.14993477 -0.32510632
|
|
Pairs 0.15354859 -0.64486534 -1.39827366
|
|
Total 1.22439355 -0.79988744 -0.86720540
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.67666397
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.58700684
|
|
One electron energy -627.80409439
|
|
Two electron energy 238.75587530
|
|
Virial quotient -0.99980878
|
|
Correlation energy -0.86720540
|
|
!RSPT2 STATE 3.2 Energy -225.543869368524
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.2 Dipole moment -0.58715365 -0.04341605 0.00000000
|
|
Dipole moment /Debye -1.49229799 -0.11034536 0.00000000
|
|
|
|
!RSPT expec <3.2|H|3.2> -225.386732266978
|
|
|
|
Correlation energy -0.86940312
|
|
!RSPT3 STATE 3.2 Energy -225.546067091379
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1607.98 416.92 362.37 361.92 402.01 18.29 46.31 0.01
|
|
REAL TIME * 1634.61 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.93870992
|
|
|
|
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= 0.39D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17365585
|
|
Zeroth-order valence energy: -11.48209763
|
|
Zeroth-order total energy: -113.15140376
|
|
First-order energy: -111.78730617
|
|
|
|
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 1.05713748 -0.01714124 -224.95585117 -0.01714124 -0.79889008 0.57D-01 0.16D+00 3.19
|
|
2 1 1 1.21287365 -0.84186415 -225.78057408 -0.82472291 0.00477003 0.40D-03 0.43D-03 30.03
|
|
3 1 1 1.20322165 -0.84077941 -225.77948933 0.00108474 -0.00091153 0.63D-05 0.37D-05 56.85
|
|
4 1 1 1.20380101 -0.84097132 -225.77968124 -0.00019191 0.00008244 0.12D-06 0.64D-07 83.65
|
|
5 1 1 1.20376064 -0.84095949 -225.77966941 0.00001183 -0.00001145 0.29D-08 0.13D-08 110.42
|
|
6 1 1 1.20376536 -0.84096092 -225.77967084 -0.00000143 0.00000140 0.74D-10 0.32D-10 137.26
|
|
7 1 1 1.20376486 -0.84096077 -225.77967069 0.00000015 -0.00000020 0.21D-11 0.81D-12 164.15
|
|
8 1 1 1.20376493 -0.84096079 -225.77967072 -0.00000002 0.00000003 0.61D-13 0.22D-13 191.02
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20376493 -0.77983131 -225.71854124
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00293530 0.00133165
|
|
Space S -0.13573525 0.05243412
|
|
Space P -0.64116076 0.14999917
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 4.6% 3.0%
|
|
P 0.5% 89.1% 1.5%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 191.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00133165 gnorms= 0.05243412 gnormp= 0.14999917 gnorm= 1.20376493
|
|
ecorri= -0.00293530 ecorrs= -0.13573525 ecorrp= -0.64116076 ecorr= -0.84096079
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222022200 0.9550004
|
|
222222222202/2\0 0.1201505
|
|
2222222222022002 -0.1043351
|
|
2222222222022020 -0.0980820
|
|
2222222222020220 -0.0859355
|
|
222222222202//\\ 0.0858532
|
|
22222222220/\2/\ 0.0616306
|
|
22222222220/2\02 -0.0606254
|
|
22222222220/2\20 0.0597982
|
|
22222222220220/\ 0.0566150
|
|
2222222222020202 -0.0539701
|
|
22222222220/2\/\ 0.0514036
|
|
|
|
|
|
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 0.00133165 -0.00293530 0.83463000
|
|
Singles 0.05243412 -0.13573525 -0.29275055
|
|
Pairs 0.14999917 -0.64116076 -1.38284024
|
|
Total 1.20376493 -0.77983131 -0.84096079
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.93870992
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.41925742
|
|
One electron energy -628.26800342
|
|
Two electron energy 238.98398299
|
|
Virial quotient -1.00159886
|
|
Correlation energy -0.84096079
|
|
!RSPT2 STATE 1.1 Energy -225.779670715587
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.51876241 0.24555325 0.00000000
|
|
Dipole moment /Debye -3.86005617 0.62409324 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.651901368612
|
|
|
|
Correlation energy -0.85851484
|
|
!RSPT3 STATE 1.1 Energy -225.797224765801
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2001.39 393.41 416.92 362.37 361.92 402.01 18.29 46.31 0.01
|
|
REAL TIME * 2031.50 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 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 9951 conf 21235 CSFs
|
|
N-1 el internal: 15351 conf 57835 CSFs
|
|
N-2 el internal: 10899 conf 73899 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.75339389
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.23D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 57835
|
|
|
|
Number of internal configurations: 10490
|
|
Number of singly external configurations: 8687780
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14580367
|
|
Total number of uncontracted configurations: 1805563968
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.46D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17365585
|
|
Zeroth-order valence energy: -15.36386049
|
|
Zeroth-order total energy: -117.03316662
|
|
First-order energy: -107.72022727
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5318751 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 514836 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 1.05552782 -0.01665835 -224.77005223 -0.01665835 -0.73755461 0.56D-01 0.14D+00 3.36
|
|
2 1 1 1.19377604 -0.80785641 -225.56125030 -0.79119807 -0.00054860 0.18D-03 0.16D-03 29.81
|
|
3 1 1 1.19867388 -0.81023458 -225.56362847 -0.00237817 -0.00038664 0.13D-05 0.69D-06 56.26
|
|
4 1 1 1.19897965 -0.81033093 -225.56372481 -0.00009634 -0.00000366 0.18D-07 0.58D-08 82.74
|
|
5 1 1 1.19899061 -0.81033426 -225.56372814 -0.00000333 -0.00000247 0.27D-09 0.90D-10 109.20
|
|
6 1 1 1.19899203 -0.81033468 -225.56372857 -0.00000042 -0.00000004 0.68D-11 0.17D-11 135.58
|
|
7 1 1 1.19899212 -0.81033471 -225.56372859 -0.00000003 -0.00000002 0.17D-12 0.41D-13 162.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19899212 -0.75063707 -225.50403096
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00411386 0.00186787
|
|
Space S -0.14197033 0.05571218
|
|
Space P -0.60455289 0.14141206
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.8%
|
|
S 4.6% 2.9%
|
|
P 0.5% 88.7% 1.5%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 162.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00186787 gnorms= 0.05571218 gnormp= 0.14141206 gnorm= 1.19899212
|
|
ecorri= -0.00411386 ecorrs= -0.14197033 ecorrp= -0.60455289 ecorr= -0.81033471
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222/22\00 0.9399182
|
|
2222222222/2/\0\ -0.1766094
|
|
2222222222//2\\0 -0.1041469
|
|
2222222222/20\20 -0.0910592
|
|
2222222222/2/0\\ -0.0867272
|
|
2222222222/202\0 -0.0833844
|
|
2222222222/\/20\ -0.0830558
|
|
2222222222/\2/\0 0.0731278
|
|
2222222222/20\02 -0.0722961
|
|
2222222222/220\0 0.0669321
|
|
2222222222//\\/\ 0.0614154
|
|
2222222222/2020\ -0.0551102
|
|
2222222222/02\20 -0.0543573
|
|
|
|
|
|
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 0.00186787 -0.00411386 0.80145262
|
|
Singles 0.05571218 -0.14197032 -0.30652225
|
|
Pairs 0.14141206 -0.60455287 -1.30526508
|
|
Total 1.19899212 -0.75063705 -0.81033471
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.75339389
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.90426254
|
|
One electron energy -623.05970472
|
|
Two electron energy 233.99162640
|
|
Virial quotient -1.00293221
|
|
Correlation energy -0.81033471
|
|
!RSPT2 STATE 1.2 Energy -225.563728594216
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 2.58007843 -1.97329609 0.00000000
|
|
Dipole moment /Debye 6.55747573 -5.01528988 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -225.448194468423
|
|
|
|
Correlation energy -0.83306043
|
|
!RSPT3 STATE 1.2 Energy -225.586454314609
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2362.71 361.32 393.41 416.92 362.37 361.92 402.01 18.29 46.31 0.01
|
|
REAL TIME * 2396.33 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 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 9951 conf 21235 CSFs
|
|
N-1 el internal: 15351 conf 57835 CSFs
|
|
N-2 el internal: 10899 conf 73899 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -224.71678742
|
|
1 -224.75339389
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 57835
|
|
|
|
Number of internal configurations: 10490
|
|
Number of singly external configurations: 8687780
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14580367
|
|
Total number of uncontracted configurations: 1805563968
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17365585
|
|
Zeroth-order valence energy: -15.54643578
|
|
Zeroth-order total energy: -117.21574191
|
|
First-order energy: -107.50104551
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5318751 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 514836 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 1.05342879 -0.01602864 -224.73281605 -0.01602864 -0.72568407 0.53D-01 0.14D+00 4.51
|
|
2 1 2 1.19077741 -0.79791664 -225.51470406 -0.78188801 -0.00087914 0.16D-03 0.16D-03 30.93
|
|
3 1 2 1.19665475 -0.80057365 -225.51736106 -0.00265700 -0.00024859 0.82D-06 0.77D-06 57.38
|
|
4 1 2 1.19702078 -0.80068766 -225.51747508 -0.00011401 -0.00000414 0.13D-07 0.53D-08 83.79
|
|
5 1 2 1.19703852 -0.80069302 -225.51748044 -0.00000536 -0.00000111 0.15D-09 0.85D-10 110.19
|
|
6 1 2 1.19704044 -0.80069360 -225.51748101 -0.00000057 -0.00000003 0.31D-11 0.12D-11 136.80
|
|
7 1 2 1.19704059 -0.80069364 -225.51748106 -0.00000005 -0.00000001 0.57D-13 0.24D-13 163.26
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.19704059 -0.74158147 -225.45836888
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00407766 0.00186797
|
|
Space S -0.13674856 0.05372478
|
|
Space P -0.60075525 0.14144785
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 4.6% 2.9%
|
|
P 0.5% 88.1% 1.5%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 163.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00186797 gnorms= 0.05372478 gnormp= 0.14144785 gnorm= 1.19704059
|
|
ecorri= -0.00407766 ecorrs= -0.13674856 ecorrp= -0.60075525 ecorr= -0.80069364
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222/2\200 0.9297626
|
|
2222222222/\/2\0 -0.1542929
|
|
2222222222/2\002 -0.1256258
|
|
2222222222/2/\\0 0.1200135
|
|
2222222222/2200\ 0.1095855
|
|
2222222222/2\020 -0.0962584
|
|
2222222222/\2/0\ -0.0876563
|
|
2222222222/2020\ -0.0843861
|
|
2222222222/2/\0\ 0.0793432
|
|
2222222222/0\220 -0.0659279
|
|
2222222222//\\20 -0.0642805
|
|
2222222222//\\02 0.0573574
|
|
2222222222//\2\0 0.0569534
|
|
2222222222/20/\\ 0.0500044
|
|
|
|
|
|
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 0.00186797 -0.00407766 0.79188822
|
|
Singles 0.05372478 -0.13674855 -0.29529783
|
|
Pairs 0.14144785 -0.60075522 -1.29728403
|
|
Total 1.19704059 -0.74158143 -0.80069364
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.71678742
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.95373612
|
|
One electron energy -622.77610417
|
|
Two electron energy 233.75427339
|
|
Virial quotient -1.00250605
|
|
Correlation energy -0.80069364
|
|
!RSPT2 STATE 2.2 Energy -225.517481059208
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 2.68899871 -1.50367854 0.00000000
|
|
Dipole moment /Debye 6.83430535 -3.82171930 0.00000000
|
|
|
|
!RSPT expec <2.2|H|2.2> -225.405933709547
|
|
|
|
Correlation energy -0.82493610
|
|
!RSPT3 STATE 2.2 Energy -225.541723515882
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2724.89 362.18 361.32 393.41 416.92 362.37 361.92 402.01 18.29 46.31 0.01
|
|
REAL TIME * 2761.70 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 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 9951 conf 21235 CSFs
|
|
N-1 el internal: 15351 conf 57835 CSFs
|
|
N-2 el internal: 10899 conf 73899 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -224.67666397
|
|
2 -224.71678742
|
|
1 -224.75339389
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 57835
|
|
|
|
Number of internal configurations: 10490
|
|
Number of singly external configurations: 8687780
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14580367
|
|
Total number of uncontracted configurations: 1805563968
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17365585
|
|
Zeroth-order valence energy: -11.06447786
|
|
Zeroth-order total energy: -112.73378399
|
|
First-order energy: -111.94287998
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5318751 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 514836 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 3 1.05992828 -0.01797848 -224.69464245 -0.01797848 -0.80382079 0.60D-01 0.16D+00 5.69
|
|
2 1 3 1.21821219 -0.84820157 -225.52486554 -0.83022309 0.00474983 0.69D-03 0.54D-03 32.25
|
|
3 1 3 1.20791645 -0.84764812 -225.52431209 0.00055345 -0.00127294 0.17D-04 0.83D-05 58.78
|
|
4 1 3 1.20871647 -0.84792915 -225.52459311 -0.00028103 0.00013690 0.61D-06 0.22D-06 85.29
|
|
5 1 3 1.20864584 -0.84790909 -225.52457305 0.00002006 -0.00002571 0.25D-07 0.75D-08 111.79
|
|
6 1 3 1.20865684 -0.84791245 -225.52457642 -0.00000337 0.00000386 0.12D-08 0.31D-09 138.30
|
|
7 1 3 1.20865545 -0.84791201 -225.52457598 0.00000044 -0.00000078 0.63D-10 0.13D-10 164.78
|
|
8 1 3 1.20865572 -0.84791210 -225.52457606 -0.00000009 0.00000013 0.33D-11 0.68D-12 191.26
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 3 1.20865572 -0.78531538 -225.46197935
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00453224 0.00257887
|
|
Space S -0.13979842 0.05508461
|
|
Space P -0.64098472 0.15099223
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 4.5% 2.9%
|
|
P 0.5% 87.9% 1.5%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 191.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00257887 gnorms= 0.05508461 gnormp= 0.15099223 gnorm= 1.20865572
|
|
ecorri= -0.00453224 ecorrs= -0.13979842 ecorrp= -0.64098472 ecorr= -0.84791210
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/0222\0 0.9316815
|
|
222222222/022\20 0.1535540
|
|
222222222/0220\2 -0.1510215
|
|
222222222/02\220 0.1451700
|
|
222222222/022\/\ 0.1450686
|
|
222222222/02220\ 0.1132298
|
|
222222222/02/2\\ 0.0790664
|
|
222222222/0\2220 0.0702105
|
|
222222222/0/2\\2 -0.0629975
|
|
222222222/022\02 -0.0537601
|
|
|
|
|
|
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 0.00257887 -0.00453224 0.83812504
|
|
Singles 0.05508461 -0.13979839 -0.30188320
|
|
Pairs 0.15099223 -0.64098471 -1.38415394
|
|
Total 1.20865572 -0.78531534 -0.84791210
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.67666397
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.64342372
|
|
One electron energy -627.99678392
|
|
Two electron energy 238.96785813
|
|
Virial quotient -0.99947329
|
|
Correlation energy -0.84791210
|
|
!RSPT2 STATE 3.2 Energy -225.524576064435
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.2 Dipole moment -0.57375771 -0.02609926 0.00000000
|
|
Dipole moment /Debye -1.45825111 -0.06633337 0.00000000
|
|
|
|
!RSPT expec <3.2|H|3.2> -225.393525481525
|
|
|
|
Correlation energy -0.86643871
|
|
!RSPT3 STATE 3.2 Energy -225.543102680551
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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
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|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
|
|
CPU TIMES * 3115.92 391.03 362.18 361.32 393.41 416.92 362.37 361.92 402.01 18.29 46.31
|
|
REAL TIME * 3156.24 SEC
|
|
DISK USED * 11.02 GB
|
|
**********************************************************************************************************************************
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|
|
|
RS3/aug-cc-pVTZ energy= -225.543102680551
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
|
|
-225.54310268 -225.54172352 -225.58645431 -225.79722477 -225.54606709 -225.54363710 -225.58891944 -225.79778005
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|
**********************************************************************************************************************************
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|
Molpro calculation terminated
|