1704 lines
73 KiB
Plaintext
1704 lines
73 KiB
Plaintext
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Working directory : /state/partition1/1195375/molpro.cC1RgCKsf0/
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Global scratch directory : /state/partition1/1195375/molpro.cC1RgCKsf0/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195375/molpro.cC1RgCKsf0/
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id : irsamc
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Nodes nprocs
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compute-14-4.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,imidazole, CASPT3(6,9)/aug-cc-pVTZ 1A' and triplet 1A',2A' calculation
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memory,2000,m
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file,2,imid_sa3cas9_avtz_3ap.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,15,9
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closed,15,0
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wf,36,1,0
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wf,36,1,2
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,1,2}
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{RS3,shift=0.3
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wf,36,1,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,2
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * imidazole, CASPT3(6,9)/aug-cc-pVTZ 1A' and triplet 1A',2A' calculation
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64 bit serial version DATE: 15-Jan-22 TIME: 16:44:03
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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_sa3cas9_avtz_3ap.wfu assigned. Implementation=df Size= 21.04 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 36.00000000
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_PROGRAM = MULTI
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_DMX(1:3) = -1.45842181 -1.10792366 -1.48799606
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_DMY(1:3) = 0.27695494 -0.07051450 0.15987263
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_DMZ(2:3) = 0.00000000 0.00000000
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_DMX_SCF = -1.47254901
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_DMY_SCF = 0.30669546
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_DMZ_SCF = 0.00000000
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_HOMO = 3.20000000
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_EHOMO = -0.31668185
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_LUMO = 16.10000000
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_ELUMO = 0.17237525
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_ENERGY(1:3) = -224.96892169 -224.80164658 -224.75999350
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 163.50434972
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 16-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/IMIDAZOLE/molpro.xml
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_PGROUP = Cs
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_TIME = 21:38:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.22404392 -0.22404392 -0.22404392
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_DMY_CC(1:3) = 0.85034931 0.85034931 0.85034931
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_DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:3) = -1.93371832 -1.93371832 -1.93371832
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_DMY_NUC(1:3) = -0.34786102 -0.34786102 -0.34786102
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_DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.01268499
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_TRDMY(1:3) = -0.00000000 -0.00000000 0.33619007
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000
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_XX(1:3) = -21.31705134 -22.51081736 -21.71343494
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_YY(1:3) = -17.60918236 -17.72985399 -18.61545948
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_ZZ(1:3) = -23.94724350 -23.82183931 -23.95006776
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_XY(1:3) = -1.76199235 -1.57214190 -1.10917444
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_XZ(1:3) = 0.00000000 0.00000000 0.00000000
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_YZ(1:3) = 0.00000000 0.00000000 0.00000000
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_QMXX(1:3) = -0.53883841 -1.73497071 -0.43067132
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_QMYY(1:3) = 5.02296506 5.43647435 4.21629187
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_QMZZ(1:3) = -4.48412665 -3.70150364 -3.78562055
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_QMXY(1:3) = -2.64298852 -2.35821284 -1.66376167
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_QMXZ(1:3) = 0.00000000 0.00000000 0.00000000
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_QMYZ(1:3) = 0.00000000 0.00000000 0.00000000
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_QMRR(1:3) = -62.87347719 -64.06251067 -64.27896218
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 21.04 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.27 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: 7.95 SEC, REAL TIME: 11.63 SEC
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SORT2 READ 678541704. AND WROTE 688174246. INTEGRALS IN 13702 RECORDS. CPU TIME: 6.57 SEC, REAL TIME: 8.89 SEC
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FILE SIZES: FILE 1: 3624.9 MBYTE, FILE 4: 8187.3 MBYTE, TOTAL: 11812.2 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 3233.11 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 21.04 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 46.63 46.49 0.01
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REAL TIME * 55.87 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: 15 ( 15 0 )
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Number of active orbitals: 9 ( 0 9 )
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Number of external orbitals: 298 ( 199 99 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 2520 (7056 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
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Number of states: 2
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Number of CSFs: 3402 (4536 determinants, 4536 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 3876 ( 0 closed/active, 2985 closed/virtual, 0 active/active, 891 active/virtual )
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Total number of variables: 20004
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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 37 71 0 -224.84352059 -224.84352059 -0.00000000 0.00002036 0.00000001 0.00000002 0.38E-03 13.31
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2 6 4 0 -224.84352059 -224.84352059 -0.00000000 0.00000004 0.00000000 0.00000002 0.27E-06 24.40
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.13E-07)
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Final energy: -224.84352059
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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 0.99922
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2.1 2.00000 0.00000 5 1 s 0.99889
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3.1 2.00000 0.00000 1 1 s 1.00070
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4.1 2.00000 0.00000 2 1 s 1.00006
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5.1 2.00000 0.00000 3 1 s 0.99992
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6.1 2.00000 0.00000 1 2 s 0.39692 2 2 s 0.29444 3 2 s 0.25337 4 2 s 0.55696
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5 2 s 0.38108
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7.1 2.00000 0.00000 3 2 s 0.26966 4 2 s -0.55314 5 2 s 0.59922 7 1 s -0.25970
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8.1 2.00000 0.00000 1 2 s -0.45305 2 2 s 0.55997 3 2 s 0.48375
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9.1 2.00000 0.00000 1 2 s -0.40231 2 2 s -0.32209 3 1 px 0.30601 4 1 px -0.39110
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5 2 s 0.25832 5 1 py -0.27078 7 1 s 0.49748
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10.1 2.00000 0.00000 1 1 px -0.33995 2 1 px 0.30973 3 2 s 0.45021 4 1 py 0.34510
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5 2 s -0.28609 9 1 s 0.34077
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11.1 2.00000 0.00000 1 1 py -0.32889 2 1 py 0.31960 4 1 px 0.33233 6 1 s -0.40838
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7 1 s -0.30442 8 1 s -0.39166
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12.1 2.00000 0.00000 2 1 px -0.48630 3 1 px 0.49979 4 1 px 0.31304 5 1 py -0.25809
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7 1 s -0.41284 8 1 s 0.28442
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13.1 2.00000 0.00000 1 1 px 0.25991 1 1 py 0.33001 2 1 py 0.47259 4 1 py -0.44705
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6 1 s 0.39208 6 3 s -0.26419 8 1 s -0.53249 8 3 s 0.30292
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14.1 2.00000 0.00000 1 1 py 0.42385 3 1 py 0.53795 5 1 py -0.43758 6 1 s 0.41267
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6 3 s -0.27943 9 1 s -0.56996 9 3 s 0.35416
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15.1 2.00000 0.00000 3 1 px -0.25903 5 2 s 0.33546 5 5 s 0.26603 5 1 px 0.73271
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1.2 1.00000 0.00000 1 1 pz 0.29334 2 1 pz 0.29614 4 1 pz 0.72771
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2.2 1.00000 0.00000 3 1 pz 0.46965 4 1 pz -0.34679 5 1 pz 0.58847
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3.2 1.00000 0.00000 1 1 pz -0.50400 2 1 pz 0.56560 3 1 pz 0.40520 5 1 pz -0.30954
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4.2 1.00000 0.00000 1 1 pz -0.62149 2 1 pz -0.54414 3 1 pz 0.34871 4 1 pz 0.48679
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5 1 pz 0.32215
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5.2 1.00000 0.00000 1 1 pz 0.41639 2 1 pz -0.45963 3 1 pz 0.65428 5 1 pz -0.63792
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6.2 1.00000 0.00000 4 1 pz 1.47846 4 2 pz -0.25188 4 3 pz -1.08529
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7.2 1.00000 0.00000 5 1 pz 1.04660 5 3 pz -0.77329 5 4 pz -0.43996
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8.2 1.00000 0.00000 1 1 pz 0.52693 2 1 pz 0.77047 2 3 pz -0.52065 3 1 pz 0.67990
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3 3 pz -0.41580 4 1 pz -0.30514
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9.2 1.00000 0.00000 1 1 pz 0.34897 2 1 pz -0.56900 4 2 d1+ -0.28920 4 2 d1- -0.57449
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4 3 d1- -0.39193 5 1 pz 0.34012 5 3 pz -0.46544
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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222000000 0.95769066
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220200000 -0.12926602
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202020000 -0.09503947
|
|
220020000 -0.08589281
|
|
2abba0000 -0.08030796
|
|
2baab0000 -0.08030796
|
|
022200000 -0.05047201
|
|
|
|
Energy: -224.96892123
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
22aa00000 0.91241920 -0.14643941
|
|
22a0a0000 0.12990072 0.78230549
|
|
2a2a00000 0.08590040 0.52455541
|
|
2a20a0000 0.25014708 -0.03922329
|
|
20aa20000 -0.12092674 0.01057198
|
|
2aaab0000 -0.01942304 -0.11374245
|
|
2aa200000 0.09807011 -0.04349411
|
|
20a2a0000 -0.02696530 -0.09328455
|
|
2a0a20000 -0.01353137 -0.09087033
|
|
2a02a0000 -0.08958577 0.02023970
|
|
2aaba0000 0.03119014 0.08847752
|
|
220aa0000 0.08668427 -0.04580666
|
|
2abaa0000 0.02160280 0.07988067
|
|
202aa0000 -0.07722089 0.04889673
|
|
a220a0000 0.06965629 0.00942417
|
|
a2baa0000 0.01027463 0.06943595
|
|
2aa020000 -0.06914593 0.03308848
|
|
2baaa0000 -0.03336990 -0.05461575
|
|
b2aaa0000 -0.00080828 -0.05025490
|
|
|
|
Energy: -224.80164596 -224.75999458
|
|
|
|
|
|
Results for state 1.1 Singlet
|
|
=============================
|
|
!MCSCF STATE 1.1 Singlet Energy -224.968921228057
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.68099099
|
|
One electron energy -628.11754591
|
|
Two electron energy 239.64427496
|
|
Virial ratio 2.00128151
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment -1.45844071 0.27695891 0.00000000
|
|
Dipole moment /Debye -3.70674375 0.70391322 0.00000000
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -224.801645960197
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.11652674
|
|
One electron energy -627.86234856
|
|
Two electron energy 239.55635288
|
|
Virial ratio 1.99860125
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment -1.10792086 -0.07053845 0.00000000
|
|
Dipole moment /Debye -2.81586951 -0.17927912 0.00000000
|
|
|
|
Results for state 2.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 2.1 Triplet Energy -224.759994579428
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.17799942
|
|
One electron energy -627.75778335
|
|
Two electron energy 239.49343905
|
|
Virial ratio 1.99814367
|
|
|
|
!MCSCF STATE 2.1 Triplet Dipole moment -1.48805459 0.15990427 0.00000000
|
|
Dipole moment /Debye -3.78200978 0.40640951 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 Singlet|DMX|1.1 Singlet> -1.458440714866 au = -3.706743752088 Debye
|
|
!MCSCF expec <1.1 Triplet|DMX|1.1 Triplet> -1.107920864955 au = -2.815869511953 Debye
|
|
!MCSCF expec <2.1 Triplet|DMX|2.1 Triplet> -1.488054586688 au = -3.782009776435 Debye
|
|
|
|
!MCSCF expec <1.1 Singlet|DMY|1.1 Singlet> 0.276958905976 au = 0.703913216251 Debye
|
|
!MCSCF expec <1.1 Triplet|DMY|1.1 Triplet> -0.070538451565 au = -0.179279117730 Debye
|
|
!MCSCF expec <2.1 Triplet|DMY|2.1 Triplet> 0.159904274253 au = 0.406409505357 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59600 4 1 s 0.99922
|
|
2.1 2.00000 -15.54045 5 1 s 0.99889
|
|
3.1 2.00000 -11.27569 1 1 s 1.00070
|
|
4.1 2.00000 -11.25709 2 1 s 1.00006
|
|
5.1 2.00000 -11.23774 3 1 s 0.99992
|
|
6.1 2.00000 -1.33707 1 2 s 0.39692 2 2 s 0.29444 3 2 s 0.25337 4 2 s 0.55696
|
|
5 2 s 0.38108
|
|
7.1 2.00000 -1.16292 3 2 s 0.26966 4 2 s -0.55313 5 2 s 0.59922 7 1 s -0.25970
|
|
8.1 2.00000 -1.00577 1 2 s -0.45305 2 2 s 0.55997 3 2 s 0.48375
|
|
9.1 2.00000 -0.82390 1 2 s -0.40231 2 2 s -0.32208 3 1 px 0.30601 4 1 px -0.39110
|
|
5 2 s 0.25832 5 1 py -0.27078 7 1 s 0.49748
|
|
10.1 2.00000 -0.79672 1 1 px -0.33995 2 1 px 0.30973 3 2 s 0.45021 4 1 py 0.34510
|
|
5 2 s -0.28609 9 1 s 0.34077
|
|
11.1 2.00000 -0.75518 1 1 py -0.32889 2 1 py 0.31960 4 1 px 0.33233 6 1 s -0.40838
|
|
7 1 s -0.30442 8 1 s -0.39166
|
|
12.1 2.00000 -0.60816 2 1 px -0.48630 3 1 px 0.49979 4 1 px 0.31305 5 1 py -0.25810
|
|
7 1 s -0.41284 8 1 s 0.28442
|
|
13.1 2.00000 -0.59796 1 1 px 0.25991 1 1 py 0.33002 2 1 py 0.47259 4 1 py -0.44705
|
|
6 1 s 0.39209 6 3 s -0.26420 8 1 s -0.53249 8 3 s 0.30292
|
|
14.1 2.00000 -0.57056 1 1 py 0.42385 3 1 py 0.53795 5 1 py -0.43758 6 1 s 0.41266
|
|
6 3 s -0.27943 9 1 s -0.56997 9 3 s 0.35416
|
|
15.1 2.00000 -0.44017 3 1 px -0.25903 5 2 s 0.33546 5 5 s 0.26603 5 1 px 0.73271
|
|
1.2 1.95610 -0.57885 1 1 pz 0.34669 2 1 pz 0.30578 4 1 pz 0.57916 5 1 pz 0.26768
|
|
2.2 1.82233 -0.37754 3 1 pz 0.37190 4 1 pz -0.54007 5 1 pz 0.55665
|
|
3.2 1.42140 -0.24949 1 1 pz -0.49156 2 1 pz 0.55138 3 1 pz 0.43864
|
|
4.2 0.45890 0.11774 1 1 pz -0.63415 2 1 pz -0.41313 3 1 pz 0.31706 4 1 pz 0.44556
|
|
5 1 pz 0.28500
|
|
5.2 0.30666 0.19069 1 1 pz 0.32230 2 1 pz -0.54392 3 1 pz 0.66140 5 1 pz -0.49632
|
|
6.2 0.01009 0.55609 1 1 pz 0.57603 2 1 pz 0.89167 2 3 pz -0.55524 3 1 pz 0.65236
|
|
3 3 pz -0.37924
|
|
7.2 0.01093 0.76563 4 3 pz -0.27689 5 1 pz 1.16600 5 3 pz -0.85997 5 4 pz -0.44128
|
|
8.2 0.01015 0.88034 4 1 pz 1.50898 4 2 pz -0.25944 4 3 pz -1.04050
|
|
9.2 0.00343 1.15666 1 1 pz 0.39344 2 1 pz -0.49771 3 1 pz 0.25478 4 2 d1+ -0.29666
|
|
4 2 d1- -0.58889 4 3 d1- -0.40893 5 3 pz -0.30887
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1 (Singlet)
|
|
=======================================
|
|
|
|
222000000 0.95773118
|
|
220200000 -0.11909240
|
|
220020000 -0.09199587
|
|
202020000 -0.07001476
|
|
2baab0000 -0.06232760
|
|
2abba0000 -0.06232760
|
|
202200000 -0.06197838
|
|
2aabb0000 0.05306160
|
|
2bbaa0000 0.05306160
|
|
|
|
Energy: -224.96892123
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
22aa00000 0.89602771 -0.16903276
|
|
22a0a0000 0.24384175 0.75502942
|
|
2a2a00000 -0.02051736 0.52139299
|
|
2a20a0000 0.19114212 -0.06231420
|
|
a22a00000 -0.02536948 0.14701796
|
|
a220a0000 0.14069257 0.00323378
|
|
2aaba0000 0.02269356 0.11885610
|
|
2aaab0000 0.00203918 -0.11582674
|
|
20aa20000 -0.09589069 0.01058653
|
|
a2baa0000 0.02022591 0.08674515
|
|
2a0a20000 0.00707016 -0.07957944
|
|
220aa0000 0.07911993 -0.05294619
|
|
20a2a0000 -0.03534761 -0.07681149
|
|
2a02a0000 -0.07105849 0.02206552
|
|
2aa020000 -0.07018692 0.00762642
|
|
b2aaa0000 -0.01708370 -0.06833168
|
|
22a00a000 -0.06790073 0.03924549
|
|
2aa200000 0.06306892 -0.01573954
|
|
202aa0000 -0.06282797 0.04597210
|
|
2baaa0000 -0.05628424 -0.04576529
|
|
2a2000a00 -0.02809013 0.05489187
|
|
|
|
Energy: -224.80164596 -224.75999458
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3414.15 500 700 610 900 950 970 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 * 79.76 33.13 46.49 0.01
|
|
REAL TIME * 91.21 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1554 conf 2520 CSFs
|
|
N elec internal: 184479 conf 694260 CSFs
|
|
N-1 el internal: 143142 conf 836010 CSFs
|
|
N-2 el internal: 94704 conf 841590 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: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 10 ( 10 0 )
|
|
Number of active orbitals: 9 ( 0 9 )
|
|
Number of external orbitals: 298 ( 199 99 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 7.91 sec, npass= 1 Memory used: 11.76 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.96892123
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-04
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 836010
|
|
|
|
Number of internal configurations: 633780
|
|
Number of singly external configurations: 88686990
|
|
Number of doubly external configurations: 8019892
|
|
Total number of contracted configurations: 97340662
|
|
Total number of uncontracted configurations:20606857110
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17348340
|
|
Zeroth-order valence energy: -18.62893574
|
|
Zeroth-order total energy: -120.29806942
|
|
First-order energy: -104.67085181
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 24.44 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 1.06468827 -0.01940648 -224.98832771 -0.01940648 -0.75518729 0.65D-01 0.13D+00 214.67
|
|
2 1 1 1.19783835 -0.81058145 -225.77950267 -0.79117497 0.00283371 0.22D-03 0.59D-03 595.80
|
|
3 1 1 1.19728015 -0.81303667 -225.78195790 -0.00245523 -0.00211383 0.24D-04 0.46D-05 976.59
|
|
4 1 1 1.19747138 -0.81317209 -225.78209332 -0.00013542 0.00009306 0.23D-06 0.81D-06 1356.87
|
|
5 1 1 1.19750933 -0.81318656 -225.78210779 -0.00001447 -0.00006650 0.47D-07 0.96D-08 1736.88
|
|
6 1 1 1.19751489 -0.81318839 -225.78210962 -0.00000183 0.00000277 0.69D-09 0.20D-08 2116.36
|
|
7 1 1 1.19751703 -0.81318902 -225.78211025 -0.00000063 -0.00000264 0.14D-09 0.40D-10 2495.80
|
|
8 1 1 1.19751729 -0.81318910 -225.78211033 -0.00000008 0.00000009 0.36D-11 0.74D-11 2875.03
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19751729 -0.75393392 -225.72285514
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00598118 0.00218115
|
|
Space S -0.17864481 0.06303846
|
|
Space P -0.56930793 0.13229769
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.6%
|
|
S 7.3% 4.5%
|
|
P 0.1% 80.4% 0.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 0.7%
|
|
|
|
Total CPU: 2875.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00218115 gnorms= 0.06303846 gnormp= 0.13229769 gnorm= 1.19751729
|
|
ecorri= -0.00598118 ecorrs= -0.17864481 ecorrp= -0.56930793 ecorr= -0.81318910
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222222000000 0.9577312
|
|
2222222222220200000 -0.1190923
|
|
2222222222220020000 -0.0919959
|
|
22222222222//\\0000 0.0919054
|
|
2222222222/2\/\0000 0.0802778
|
|
22222222222/\/\0000 0.0715938
|
|
2222222222202020000 -0.0700147
|
|
2222222222202200000 -0.0619786
|
|
|
|
|
|
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 0.00218115 -0.00598118 0.80028639
|
|
Singles 0.06303846 -0.17864478 -0.38537064
|
|
Pairs 0.13229769 -0.56930780 -1.22810485
|
|
Total 1.19751729 -0.75393376 -0.81318910
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.96892123
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.18931807
|
|
One electron energy -627.64593172
|
|
Two electron energy 238.35947167
|
|
Virial quotient -1.00263242
|
|
Correlation energy -0.81318910
|
|
!RSPT2 STATE 1.1 Energy -225.782110332990
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.44061243 0.25741747 0.00000000
|
|
Dipole moment /Debye -3.66143175 0.65424708 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.662864964009
|
|
|
|
Correlation energy -0.83100964
|
|
!RSPT3 STATE 1.1 Energy -225.799930868437
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3414.15 500 700 610 900 950 970 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 * 9100.10 9020.34 33.13 46.49 0.01
|
|
REAL TIME * 9135.56 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 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 1470 conf 3402 CSFs
|
|
N elec internal: 183135 conf 1217322 CSFs
|
|
N-1 el internal: 143142 conf 1564098 CSFs
|
|
N-2 el internal: 90084 conf 1633206 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: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 10 ( 10 0 )
|
|
Number of active orbitals: 9 ( 0 9 )
|
|
Number of external orbitals: 298 ( 199 99 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.80164596
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-04
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 1564098
|
|
|
|
Number of internal configurations: 1119042
|
|
Number of singly external configurations: 165219702
|
|
Number of doubly external configurations: 8019892
|
|
Total number of contracted configurations: 174358636
|
|
Total number of uncontracted configurations:39985268856
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17348340
|
|
Zeroth-order valence energy: -18.15187989
|
|
Zeroth-order total energy: -119.82101358
|
|
First-order energy: -104.98063238
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 42.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4481509 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 1.06628541 -0.01988562 -224.82153158 -0.01988562 -0.75404115 0.66D-01 0.14D+00 377.14
|
|
2 1 1 1.20217172 -0.81092651 -225.61257247 -0.79104089 0.00212619 0.27D-03 0.72D-03 883.19
|
|
3 1 1 1.20210421 -0.81393790 -225.61558386 -0.00301139 -0.00246108 0.35D-04 0.68D-05 1388.78
|
|
4 1 1 1.20233606 -0.81411240 -225.61575836 -0.00017449 0.00011469 0.39D-06 0.15D-05 1893.36
|
|
5 1 1 1.20238813 -0.81413294 -225.61577890 -0.00002054 -0.00009084 0.11D-06 0.21D-07 2397.88
|
|
6 1 1 1.20239561 -0.81413548 -225.61578144 -0.00000254 0.00000445 0.18D-08 0.64D-08 2900.98
|
|
7 1 1 1.20239913 -0.81413654 -225.61578250 -0.00000106 -0.00000432 0.64D-09 0.14D-09 3404.25
|
|
8 1 1 1.20239953 -0.81413666 -225.61578262 -0.00000013 0.00000020 0.17D-10 0.52D-10 3907.59
|
|
9 1 1 1.20239979 -0.81413674 -225.61578270 -0.00000008 -0.00000024 0.68D-11 0.16D-11 4410.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.20239979 -0.75341680 -225.55506276
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00580156 0.00219826
|
|
Space S -0.17422799 0.06527179
|
|
Space P -0.57338725 0.13492974
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.0%
|
|
S 8.3% 9.1%
|
|
P 0.0% 73.5% 0.1%
|
|
|
|
Initialization: 1.0%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 4411.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00219826 gnorms= 0.06527179 gnormp= 0.13492974 gnorm= 1.20239979
|
|
ecorri= -0.00580156 ecorrs= -0.17422799 ecorrp= -0.57338725 ecorr= -0.81413674
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222//00000 0.8960270
|
|
222222222222/0/0000 0.2438434
|
|
22222222222/20/0000 0.1911436
|
|
2222222222/220/0000 0.1406930
|
|
222222222220//20000 -0.0958904
|
|
2222222222220//0000 0.0791195
|
|
22222222222/02/0000 -0.0710590
|
|
22222222222//020000 -0.0701865
|
|
222222222222/00/000 -0.0679006
|
|
22222222222//200000 0.0630684
|
|
2222222222202//0000 -0.0628275
|
|
22222222222/\//0000 0.0621090
|
|
2222222222/\//20000 0.0501842
|
|
|
|
|
|
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 0.00219826 -0.00580156 0.80159849
|
|
Singles 0.06527179 -0.17422798 -0.37653900
|
|
Pairs 0.13492974 -0.57338726 -1.23919623
|
|
Total 1.20239979 -0.75341680 -0.81413674
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.80164596
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.59595796
|
|
One electron energy -627.42789664
|
|
Two electron energy 238.30776422
|
|
Virial quotient -1.00008788
|
|
Correlation energy -0.81413674
|
|
!RSPT2 STATE 1.1 Energy -225.615782698666
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.13170051 -0.03588421 0.00000000
|
|
Dipole moment /Debye -2.87630739 -0.09120259 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.488987374109
|
|
|
|
Correlation energy -0.82645919
|
|
!RSPT3 STATE 1.1 Energy -225.628105152670
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3414.15 500 700 610 900 950 970 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 * 23943.91 14843.81 9020.34 33.13 46.49 0.01
|
|
REAL TIME * 24021.10 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: 1 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 1470 conf 3402 CSFs
|
|
N elec internal: 183135 conf 1217322 CSFs
|
|
N-1 el internal: 143142 conf 1564098 CSFs
|
|
N-2 el internal: 90084 conf 1633206 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: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 10 ( 10 0 )
|
|
Number of active orbitals: 9 ( 0 9 )
|
|
Number of external orbitals: 298 ( 199 99 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -224.75999458
|
|
1 -224.80164596
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.55D-04
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 1564098
|
|
|
|
Number of internal configurations: 1119042
|
|
Number of singly external configurations: 165219702
|
|
Number of doubly external configurations: 8019892
|
|
Total number of contracted configurations: 174358636
|
|
Total number of uncontracted configurations:39985268856
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.83D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17348340
|
|
Zeroth-order valence energy: -18.07395141
|
|
Zeroth-order total energy: -119.74308509
|
|
First-order energy: -105.01690949
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 43.65 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4481509 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 1.07074089 -0.02122227 -224.78121685 -0.02122227 -0.75863091 0.71D-01 0.14D+00 858.40
|
|
2 1 2 1.20775405 -0.81749583 -225.57749041 -0.79627356 0.00180318 0.28D-03 0.72D-03 1375.40
|
|
3 1 2 1.20774220 -0.82046618 -225.58046076 -0.00297035 -0.00242409 0.35D-04 0.69D-05 1891.25
|
|
4 1 2 1.20797516 -0.82063741 -225.58063199 -0.00017123 0.00010609 0.43D-06 0.15D-05 2405.62
|
|
5 1 2 1.20802492 -0.82065705 -225.58065163 -0.00001964 -0.00008750 0.11D-06 0.24D-07 2920.16
|
|
6 1 2 1.20803316 -0.82065982 -225.58065440 -0.00000277 0.00000388 0.24D-08 0.74D-08 3433.68
|
|
7 1 2 1.20803661 -0.82066086 -225.58065543 -0.00000104 -0.00000412 0.82D-09 0.21D-09 3946.72
|
|
8 1 2 1.20803709 -0.82066101 -225.58065558 -0.00000015 0.00000017 0.29D-10 0.78D-10 4459.79
|
|
9 1 2 1.20803736 -0.82066108 -225.58065566 -0.00000008 -0.00000023 0.11D-10 0.33D-11 4972.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.20803736 -0.75824988 -225.51824446
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00555307 0.00209366
|
|
Space S -0.17744700 0.07005846
|
|
Space P -0.57524981 0.13588524
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 15.8%
|
|
S 7.4% 8.1%
|
|
P 0.0% 66.8% 0.1%
|
|
|
|
Initialization: 1.0%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 4973.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00209366 gnorms= 0.07005846 gnormp= 0.13588524 gnorm= 1.20803736
|
|
ecorri= -0.00555307 ecorrs= -0.17744700 ecorrp= -0.57524981 ecorr= -0.82066108
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222/0/0000 0.7550323
|
|
22222222222/2/00000 0.5213887
|
|
222222222222//00000 -0.1690346
|
|
2222222222/22/00000 0.1470190
|
|
22222222222///\0000 -0.1337455
|
|
2222222222/2\//0000 0.1096552
|
|
22222222222//\/0000 0.0982825
|
|
22222222222/0/20000 -0.0795782
|
|
222222222220/2/0000 -0.0768121
|
|
22222222222/\//0000 0.0625787
|
|
22222222222/20/0000 -0.0623089
|
|
22222222222/2000/00 0.0548910
|
|
2222222222220//0000 -0.0529467
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00209366 -0.00555307 0.80864079
|
|
Singles 0.07005846 -0.17744699 -0.38410515
|
|
Pairs 0.13588524 -0.57524981 -1.24519673
|
|
Total 1.20803736 -0.75824987 -0.82066108
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.75999458
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.64784122
|
|
One electron energy -627.29929547
|
|
Two electron energy 238.21429008
|
|
Virial quotient -0.99970225
|
|
Correlation energy -0.82066108
|
|
!RSPT2 STATE 2.1 Energy -225.580655664007
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment -1.46938237 0.15189190 0.00000000
|
|
Dipole moment /Debye -3.73455285 0.38604541 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -225.446813010371
|
|
|
|
Correlation energy -0.82970235
|
|
!RSPT3 STATE 2.1 Energy -225.589696928322
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3414.15 500 700 610 900 950 970 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 * 39496.04 15552.12 14843.81 9020.34 33.13 46.49 0.01
|
|
REAL TIME * 39615.28 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1554 conf 2520 CSFs
|
|
N elec internal: 184479 conf 694260 CSFs
|
|
N-1 el internal: 143142 conf 836010 CSFs
|
|
N-2 el internal: 94704 conf 841590 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: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 10 ( 10 0 )
|
|
Number of active orbitals: 9 ( 0 9 )
|
|
Number of external orbitals: 298 ( 199 99 )
|
|
|
|
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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.96892123
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-04
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 836010
|
|
|
|
Number of internal configurations: 633780
|
|
Number of singly external configurations: 88686990
|
|
Number of doubly external configurations: 8019892
|
|
Total number of contracted configurations: 97340662
|
|
Total number of uncontracted configurations:20606857110
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17348340
|
|
Zeroth-order valence energy: -12.21017555
|
|
Zeroth-order total energy: -113.87930923
|
|
First-order energy: -111.08961200
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.81 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 1.06242395 -0.01872719 -224.98764841 -0.01872719 -0.75204990 0.62D-01 0.13D+00 207.07
|
|
2 1 1 1.19515084 -0.80673417 -225.77565540 -0.78800699 0.00279377 0.21D-03 0.57D-03 595.33
|
|
3 1 1 1.19457993 -0.80912705 -225.77804828 -0.00239288 -0.00206332 0.22D-04 0.44D-05 982.67
|
|
4 1 1 1.19476691 -0.80925820 -225.77817943 -0.00013115 0.00009076 0.21D-06 0.75D-06 1369.37
|
|
5 1 1 1.19480168 -0.80927153 -225.77819276 -0.00001333 -0.00006378 0.42D-07 0.87D-08 1757.69
|
|
6 1 1 1.19480702 -0.80927328 -225.77819451 -0.00000175 0.00000266 0.59D-09 0.18D-08 2143.70
|
|
7 1 1 1.19480895 -0.80927385 -225.77819508 -0.00000057 -0.00000248 0.12D-09 0.33D-10 2531.46
|
|
8 1 1 1.19480919 -0.80927393 -225.77819516 -0.00000008 0.00000009 0.28D-11 0.59D-11 2917.23
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19480919 -0.75083117 -225.71975240
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00590725 0.00211130
|
|
Space S -0.17629263 0.06085504
|
|
Space P -0.56863130 0.13184285
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.5%
|
|
S 7.3% 4.4%
|
|
P 0.1% 80.9% 0.1%
|
|
|
|
Initialization: 1.0%
|
|
Other: 0.7%
|
|
|
|
Total CPU: 2917.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00211130 gnorms= 0.06085504 gnormp= 0.13184285 gnorm= 1.19480919
|
|
ecorri= -0.00590725 ecorrs= -0.17629263 ecorrp= -0.56863130 ecorr= -0.80927393
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222222000000 0.9577312
|
|
2222222222220200000 -0.1190923
|
|
2222222222220020000 -0.0919959
|
|
22222222222//\\0000 0.0919054
|
|
2222222222/2\/\0000 0.0802778
|
|
22222222222/\/\0000 0.0715938
|
|
2222222222202020000 -0.0700147
|
|
2222222222202200000 -0.0619786
|
|
|
|
|
|
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 0.00211130 -0.00590724 0.79653967
|
|
Singles 0.06085504 -0.17629260 -0.38002955
|
|
Pairs 0.13184285 -0.56863118 -1.22578405
|
|
Total 1.19480919 -0.75083102 -0.80927393
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.96892123
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.18884671
|
|
One electron energy -627.66268061
|
|
Two electron energy 238.38013573
|
|
Virial quotient -1.00261713
|
|
Correlation energy -0.80927393
|
|
!RSPT2 STATE 1.1 Energy -225.778195156099
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.44303692 0.26150235 0.00000000
|
|
Dipole moment /Debye -3.66759379 0.66462914 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.664505022118
|
|
|
|
Correlation energy -0.83108992
|
|
!RSPT3 STATE 1.1 Energy -225.800011152645
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3414.15 500 700 610 900 950 970 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 * 48663.27 9167.23 15552.12 14843.81 9020.34 33.13 46.49 0.01
|
|
REAL TIME * 48804.55 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 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 1470 conf 3402 CSFs
|
|
N elec internal: 183135 conf 1217322 CSFs
|
|
N-1 el internal: 143142 conf 1564098 CSFs
|
|
N-2 el internal: 90084 conf 1633206 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: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 10 ( 10 0 )
|
|
Number of active orbitals: 9 ( 0 9 )
|
|
Number of external orbitals: 298 ( 199 99 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.80164596
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-04
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 1564098
|
|
|
|
Number of internal configurations: 1119042
|
|
Number of singly external configurations: 165219702
|
|
Number of doubly external configurations: 8019892
|
|
Total number of contracted configurations: 174358636
|
|
Total number of uncontracted configurations:39985268856
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17348340
|
|
Zeroth-order valence energy: -11.98929451
|
|
Zeroth-order total energy: -113.65842819
|
|
First-order energy: -111.14321777
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 43.37 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4481509 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 1.05877286 -0.01763186 -224.81927782 -0.01763186 -0.74361959 0.59D-01 0.13D+00 381.38
|
|
2 1 1 1.19253792 -0.79780555 -225.59945151 -0.78017369 0.00210589 0.23D-03 0.64D-03 900.29
|
|
3 1 1 1.19236377 -0.80058043 -225.60222639 -0.00277489 -0.00228075 0.28D-04 0.57D-05 1415.57
|
|
4 1 1 1.19257660 -0.80073596 -225.60238192 -0.00015553 0.00010427 0.28D-06 0.11D-05 1930.82
|
|
5 1 1 1.19261554 -0.80075154 -225.60239750 -0.00001558 -0.00007868 0.66D-07 0.13D-07 2444.46
|
|
6 1 1 1.19262189 -0.80075366 -225.60239962 -0.00000212 0.00000368 0.93D-09 0.32D-08 2957.99
|
|
7 1 1 1.19262425 -0.80075436 -225.60240032 -0.00000070 -0.00000339 0.25D-09 0.57D-10 3471.43
|
|
8 1 1 1.19262455 -0.80075446 -225.60240042 -0.00000009 0.00000015 0.52D-11 0.14D-10 3985.06
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19262455 -0.74296709 -225.54461305
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00558540 0.00199860
|
|
Space S -0.16698259 0.05774717
|
|
Space P -0.57039911 0.13287877
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.8%
|
|
S 8.1% 8.9%
|
|
P 0.0% 72.9% 0.1%
|
|
|
|
Initialization: 1.2%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 3985.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00199860 gnorms= 0.05774717 gnormp= 0.13287877 gnorm= 1.19262455
|
|
ecorri= -0.00558540 ecorrs= -0.16698259 ecorrp= -0.57039911 ecorr= -0.80075446
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222//00000 0.8960270
|
|
222222222222/0/0000 0.2438434
|
|
22222222222/20/0000 0.1911436
|
|
2222222222/220/0000 0.1406930
|
|
222222222220//20000 -0.0958904
|
|
2222222222220//0000 0.0791195
|
|
22222222222/02/0000 -0.0710590
|
|
22222222222//020000 -0.0701865
|
|
222222222222/00/000 -0.0679006
|
|
22222222222//200000 0.0630684
|
|
2222222222202//0000 -0.0628275
|
|
22222222222/\//0000 0.0621090
|
|
2222222222/\//20000 0.0501842
|
|
|
|
|
|
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 0.00199860 -0.00558540 0.78871458
|
|
Singles 0.05774717 -0.16698255 -0.35994067
|
|
Pairs 0.13287877 -0.57039893 -1.22952837
|
|
Total 1.19262455 -0.74296688 -0.80075446
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.80164596
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.59605775
|
|
One electron energy -627.45245876
|
|
Two electron energy 238.34570862
|
|
Virial quotient -1.00002812
|
|
Correlation energy -0.80075446
|
|
!RSPT2 STATE 1.1 Energy -225.602400415617
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.12792570 -0.04285534 0.00000000
|
|
Dipole moment /Debye -2.86671340 -0.10892027 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.493003162828
|
|
|
|
Correlation energy -0.82452957
|
|
!RSPT3 STATE 1.1 Energy -225.626175534035
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3414.15 500 700 610 900 950 970 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 * 63237.88 14574.61 9167.23 15552.12 14843.81 9020.34 33.13 46.49 0.01
|
|
REAL TIME * 63418.54 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: 1 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 1470 conf 3402 CSFs
|
|
N elec internal: 183135 conf 1217322 CSFs
|
|
N-1 el internal: 143142 conf 1564098 CSFs
|
|
N-2 el internal: 90084 conf 1633206 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: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 10 ( 10 0 )
|
|
Number of active orbitals: 9 ( 0 9 )
|
|
Number of external orbitals: 298 ( 199 99 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -224.75999458
|
|
1 -224.80164596
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.55D-04
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 1564098
|
|
|
|
Number of internal configurations: 1119042
|
|
Number of singly external configurations: 165219702
|
|
Number of doubly external configurations: 8019892
|
|
Total number of contracted configurations: 174358636
|
|
Total number of uncontracted configurations:39985268856
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.83D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17348340
|
|
Zeroth-order valence energy: -11.98039001
|
|
Zeroth-order total energy: -113.64952369
|
|
First-order energy: -111.11047089
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 45.42 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4481509 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.05977712 -0.01793313 -224.77792771 -0.01793313 -0.74542403 0.60D-01 0.13D+00 864.43
|
|
2 1 2 1.19419060 -0.80046824 -225.56046282 -0.78253511 0.00181010 0.23D-03 0.62D-03 1381.18
|
|
3 1 2 1.19402820 -0.80313584 -225.56313042 -0.00266760 -0.00219539 0.27D-04 0.53D-05 1896.28
|
|
4 1 2 1.19423602 -0.80328338 -225.56327796 -0.00014754 0.00009290 0.28D-06 0.96D-06 2410.46
|
|
5 1 2 1.19427003 -0.80329707 -225.56329165 -0.00001369 -0.00007276 0.59D-07 0.12D-07 2925.17
|
|
6 1 2 1.19427657 -0.80329921 -225.56329379 -0.00000215 0.00000299 0.91D-09 0.28D-08 3437.91
|
|
7 1 2 1.19427859 -0.80329981 -225.56329439 -0.00000060 -0.00000301 0.22D-09 0.55D-10 3950.05
|
|
8 1 2 1.19427890 -0.80329991 -225.56329449 -0.00000010 0.00000011 0.52D-11 0.13D-10 4464.59
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.19427890 -0.74501624 -225.50501082
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00530420 0.00186069
|
|
Space S -0.16808997 0.05900962
|
|
Space P -0.57162207 0.13340859
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 17.7%
|
|
S 7.2% 7.9%
|
|
P 0.0% 65.0% 0.1%
|
|
|
|
Initialization: 1.1%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 4464.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00186069 gnorms= 0.05900962 gnormp= 0.13340859 gnorm= 1.19427890
|
|
ecorri= -0.00530420 ecorrs= -0.16808997 ecorrp= -0.57162207 ecorr= -0.80329991
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222/0/0000 0.7550323
|
|
22222222222/2/00000 0.5213887
|
|
222222222222//00000 -0.1690346
|
|
2222222222/22/00000 0.1470190
|
|
22222222222///\0000 -0.1337455
|
|
2222222222/2\//0000 0.1096552
|
|
22222222222//\/0000 0.0982825
|
|
22222222222/0/20000 -0.0795782
|
|
222222222220/2/0000 -0.0768121
|
|
22222222222/\//0000 0.0625787
|
|
22222222222/20/0000 -0.0623089
|
|
22222222222/2000/00 0.0548910
|
|
2222222222220//0000 -0.0529467
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00186069 -0.00530420 0.79186140
|
|
Singles 0.05900962 -0.16808994 -0.36247974
|
|
Pairs 0.13340859 -0.57162192 -1.23268158
|
|
Total 1.19427890 -0.74501605 -0.80329991
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.75999458
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.65498234
|
|
One electron energy -627.35124429
|
|
Two electron energy 238.28360008
|
|
Virial quotient -0.99959368
|
|
Correlation energy -0.80329991
|
|
!RSPT2 STATE 2.1 Energy -225.563294489711
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment -1.47389843 0.15536784 0.00000000
|
|
Dipole moment /Debye -3.74603077 0.39487980 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -225.452395808737
|
|
|
|
Correlation energy -0.82692018
|
|
!RSPT3 STATE 2.1 Energy -225.586914757384
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3414.15 500 700 610 900 950 970 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 * 78278.81 15040.92 14574.61 9167.23 15552.12 14843.81 9020.34 33.13 46.49 0.01
|
|
REAL TIME * 78507.11 SEC
|
|
DISK USED * 11.02 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -225.586914757384
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-225.58691476 -225.62617553 -225.80001115 -225.58969693 -225.62810515 -225.79993087 -224.75999458
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|