1643 lines
70 KiB
Plaintext
1643 lines
70 KiB
Plaintext
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Working directory : /state/partition1/1194965/molpro.4dvdUrKdgi/
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Global scratch directory : /state/partition1/1194965/molpro.4dvdUrKdgi/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1194965/molpro.4dvdUrKdgi/
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id : irsamc
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Nodes nprocs
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compute-14-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,cyclopentadiene, CASPT3(4,4)/aug-cc-pVTZ 1A1,2A1,3A1 calculation
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memory,2000,m
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file,2,cyclop_sa3cas4_avtz_a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.33113051
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C 0.00000000 2.22209092 -0.56871188
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C 0.00000000 -2.22209092 -0.56871188
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C 0.00000000 1.38514451 1.83772922
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C 0.00000000 -1.38514451 1.83772922
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H 1.66130504 0.00000000 -3.56414299
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H -1.66130504 0.00000000 -3.56414299
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H 0.00000000 4.16550405 -1.18116624
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H 0.00000000 -4.16550405 -1.18116624
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H 0.00000000 2.54514584 3.51352303
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H 0.00000000 -2.54514584 3.51352303}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,6,2
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closed,9,1,6,0
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wf,36,1,0
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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,36,1,0
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state,1,2}
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{RS3,shift=0.3
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wf,36,1,0
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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,36,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0
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state,1,3}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * cyclopentadiene, CASPT3(4,4)/aug-cc-pVTZ 1A1,2A1,3A1 calculation
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64 bit serial version DATE: 11-Jan-22 TIME: 11:43:19
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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 cyclop_sa3cas4_avtz_a1.wfu assigned. Implementation=df Size= 19.13 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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.17353649 -0.11511249 0.49664485
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.15300232
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_HOMO = 1.40000000
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_EHOMO = -0.30664540
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_LUMO = 10.10000000
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_ELUMO = 0.03072019
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_ENERGY(1:3) = -192.89395786 -192.65553730 -192.51666242
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 156.89001588
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2140.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 07-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYCLOPENTADIENE/molpro.xml
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_PGROUP = C2v
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_TIME = 15:08:02
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 3.45835746 3.45835746 3.45835746
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -1.22214738 -1.22214738 -1.22214738
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.01815014 1.69231540 0.10830516
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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 7 19.13 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 30.62 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 H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -2.331130510
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2 C 6.00 0.000000000 2.222090920 -0.568711880
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3 C 6.00 0.000000000 -2.222090920 -0.568711880
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4 C 6.00 0.000000000 1.385144510 1.837729220
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5 C 6.00 0.000000000 -1.385144510 1.837729220
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6 H 1.00 1.661305040 0.000000000 -3.564142990
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7 H 1.00 -1.661305040 0.000000000 -3.564142990
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8 H 1.00 0.000000000 4.165504050 -1.181166240
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9 H 1.00 0.000000000 -4.165504050 -1.181166240
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10 H 1.00 0.000000000 2.545145840 3.513523030
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11 H 1.00 0.000000000 -2.545145840 3.513523030
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Bond lengths in Bohr (Angstrom)
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1-2 2.836160694 1-3 2.836160694 1-6 2.068877525 1-7 2.068877525 2-4 2.547830069
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( 1.500831606) ( 1.500831606) ( 1.094802838) ( 1.094802838) ( 1.348253610)
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2- 8 2.037634643 3- 5 2.547830069 3- 9 2.037634643 4- 5 2.770289020 4-10 2.038108922
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( 1.078269817) ( 1.348253610) ( 1.078269817) ( 1.465973817) ( 1.078520795)
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5-11 2.038108922
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( 1.078520795)
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Bond angles
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1-2-4 109.24179230 1-2-8 124.08891024 1-3-5 109.24179230 1-3-9 124.08891024
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2-1-3 103.16165251 2-1-6 111.73712976 2-1-7 111.73712976 2-4-5 109.17738145
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2- 4-10 126.13124677 3- 1- 6 111.73712976 3- 1- 7 111.73712976 3- 5- 4 109.17738145
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3- 5-11 126.13124677 4- 2- 8 126.66929746 4- 5-11 124.69137178 5- 3- 9 126.66929746
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5- 4-10 124.69137178 6- 1- 7 106.83475192
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 497
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NUMBER OF SYMMETRY AOS: 440
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NUMBER OF CONTRACTIONS: 368 ( 127A1 + 73B1 + 110B2 + 58A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 26 ( 11A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 156.89001588
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Eigenvalues of metric
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1 0.757E-05 0.946E-05 0.113E-04 0.166E-04 0.408E-04 0.595E-04 0.878E-04 0.123E-03
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2 0.817E-04 0.304E-03 0.667E-03 0.137E-02 0.187E-02 0.238E-02 0.267E-02 0.368E-02
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3 0.327E-05 0.453E-05 0.664E-05 0.107E-04 0.194E-04 0.248E-04 0.637E-04 0.919E-04
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4 0.209E-03 0.499E-03 0.135E-02 0.193E-02 0.237E-02 0.271E-02 0.390E-02 0.490E-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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3307.733 MB (compressed) written to integral file ( 60.0%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 585351969. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998747 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 689609306. AND WROTE 577419416. INTEGRALS IN 1661 RECORDS. CPU TIME: 11.56 SEC, REAL TIME: 15.26 SEC
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SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.33 SEC, REAL TIME: 8.29 SEC
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FILE SIZES: FILE 1: 3340.8 MBYTE, FILE 4: 6966.8 MBYTE, TOTAL: 10307.6 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 2831.53 500 700 610 900 950 970 1000 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 7 19.13 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 43.22 43.10 0.01
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REAL TIME * 51.76 SEC
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DISK USED * 9.62 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: 16 ( 9 1 6 0 )
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Number of active orbitals: 4 ( 0 2 0 2 )
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Number of external orbitals: 348 ( 118 70 104 56 )
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State symmetry 1
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
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Number of states: 3
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Number of CSFs: 12 (20 determinants, 36 intermediate states)
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Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2140.2
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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 0.33333 0.33333
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Number of orbital rotations: 2010 ( 2 closed/active, 1756 closed/virtual, 0 active/active, 252 active/virtual )
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Total number of variables: 2070
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 9 4 0 -192.68871919 -192.68871919 -0.00000000 0.00000008 0.00000000 0.00000000 0.35E-06 7.72
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.53E-10)
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Final energy: -192.68871919
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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 0.99952
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2.1 2.00000 0.00000 1 1 s 0.99155
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3.1 2.00000 0.00000 2 1 s 0.98982
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4.1 2.00000 0.00000 1 2 s 0.36241 1 4 s -0.27693 2 2 s 0.54869 4 2 s 0.58510
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5.1 2.00000 0.00000 1 2 s -0.60728 1 4 s 0.29414 2 1 pz 0.27706 4 2 s 0.57638
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6 1 s -0.37386
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6.1 2.00000 0.00000 1 2 s 0.33386 2 2 s -0.51549 4 2 s 0.25593 4 1 pz 0.36795
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4 1 py -0.28088 6 1 s 0.37156 8 1 s -0.41859 10 1 s 0.26076
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7.1 2.00000 0.00000 2 1 py 0.44731 4 1 pz 0.38949 4 1 py 0.31705 8 1 s 0.46634
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10 1 s 0.48297
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8.1 2.00000 0.00000 1 1 pz -0.26043 2 1 pz 0.53140 4 1 pz -0.31110 4 1 py 0.64234
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6 1 s 0.30395 8 1 s -0.41209
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9.1 2.00000 0.00000 1 4 s -0.26285 1 1 pz 0.52076 2 1 py -0.33189 4 4 s 0.25055
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4 1 pz 0.30687 4 1 py 0.43439 6 1 s -0.41648 10 1 s 0.48069
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1.2 2.00000 0.00000 1 1 px 0.64985 6 1 s 0.80956 6 3 s -0.40050
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2.2 1.00000 0.00000 2 1 px 0.41209 4 1 px 0.67944
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3.2 1.00000 0.00000 2 1 px -0.75760 4 1 px 0.47932 6 1 s 0.31889
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1.3 2.00000 0.00000 4 1 s 0.99883
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2.3 2.00000 0.00000 2 1 s 0.99937
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3.3 2.00000 0.00000 2 2 s 0.72669 2 4 s -0.26764 4 2 s 0.52517 8 1 s 0.28524
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4.3 2.00000 0.00000 1 1 py -0.27022 2 2 s -0.38629 2 1 pz 0.36523 4 2 s 0.51712
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8 1 s -0.39659 8 3 s 0.27637 10 1 s 0.51763 10 3 s -0.32157
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5.3 2.00000 0.00000 2 4 s 0.33102 2 1 py 0.44063 2 1 pz -0.42428 4 4 s 0.28429
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4 1 pz 0.60894 8 1 s 0.48728 8 3 s -0.26703 10 1 s 0.53715
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10 3 s -0.28938
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6.3 2.00000 0.00000 1 1 py -0.55410 2 1 py 0.54373 2 1 pz 0.38877 8 1 s 0.44958
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10 1 s -0.29836
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1.4 1.00000 0.00000 2 1 px 0.77243 4 1 px 0.36283
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2.4 1.00000 0.00000 2 1 px 0.30884 2 3 px 0.30763 2 4 px 1.07293 4 1 px -0.82675
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4 3 px -0.37068 4 4 px -1.24786
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CI Coefficients of symmetry 1
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=============================
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20 20 0.93525003 -0.10558935 0.23261371
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20 ab -0.15799478 -0.40843466 0.51117369
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20 ba 0.15799478 0.40843466 -0.51117369
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22 00 -0.17196679 0.50699772 0.37557506
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ba 20 0.02764009 0.35996391 0.31471730
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ab 20 -0.02764009 -0.35996391 -0.31471730
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02 20 -0.07001141 -0.21183774 -0.16008341
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00 22 -0.06471506 0.12957651 0.01793376
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bb aa 0.06067623 0.12479516 -0.06219925
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aa bb 0.06067623 0.12479516 -0.06219925
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20 02 -0.04032597 -0.11602889 -0.11266750
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ba 02 0.01385441 -0.04298152 -0.10890648
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ab 02 -0.01385441 0.04298152 0.10890648
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ab ba -0.10263468 -0.07139970 0.05434205
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ba ab -0.10263468 -0.07139970 0.05434205
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02 ab 0.01508106 0.07930428 -0.06202935
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02 ba -0.01508106 -0.07930428 0.06202935
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ba ba 0.04195845 -0.05339546 0.00785720
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ab ab 0.04195845 -0.05339546 0.00785720
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Energy: -192.89395787 -192.65553731 -192.51666241
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Results for state 1.1
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=====================
|
|
!MCSCF STATE 1.1 Energy -192.893957867749
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.82330798
|
|
One electron energy -570.36125157
|
|
Two electron energy 220.57727782
|
|
Virial ratio 2.00036640
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.17353648
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.44105685
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -192.655537306564
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.96739675
|
|
One electron energy -568.94933804
|
|
Two electron energy 219.40378486
|
|
Virial ratio 1.99838387
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.11511257
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.29256781
|
|
|
|
Results for state 3.1
|
|
=====================
|
|
!MCSCF STATE 3.1 Energy -192.516662410419
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.91278967
|
|
One electron energy -568.95277759
|
|
Two electron energy 219.54609930
|
|
Virial ratio 1.99794660
|
|
|
|
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 0.49664514
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.26226335
|
|
|
|
State-averaged charge density matrix saved on record 2140.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.173536480900 au = -0.441056849126 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> -0.115112571470 au = -0.292567809396 Debye
|
|
!MCSCF expec <3.1|DMZ|3.1> 0.496645137639 au = 1.262263348920 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> -0.018149913331 au = -0.046129456725 Debye
|
|
!MCSCF trans <1.1|DMZ|3.1> 1.692315150366 au = 4.301154339867 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.24197 4 1 s 0.99952
|
|
2.1 2.00000 -11.23109 1 1 s 0.99155
|
|
3.1 2.00000 -11.22743 2 1 s 0.98982
|
|
4.1 2.00000 -1.16187 1 2 s 0.36241 1 4 s -0.27693 2 2 s 0.54869 4 2 s 0.58510
|
|
5.1 2.00000 -0.96078 1 2 s -0.60728 1 4 s 0.29414 2 1 pz 0.27706 4 2 s 0.57638
|
|
6 1 s -0.37386
|
|
6.1 2.00000 -0.76239 1 2 s 0.33386 2 2 s -0.51549 4 2 s 0.25593 4 1 pz 0.36795
|
|
4 1 py -0.28088 6 1 s 0.37156 8 1 s -0.41859 10 1 s 0.26076
|
|
7.1 2.00000 -0.70495 2 1 py 0.44731 4 1 pz 0.38949 4 1 py 0.31705 8 1 s 0.46634
|
|
10 1 s 0.48297
|
|
8.1 2.00000 -0.53726 1 1 pz -0.26043 2 1 pz 0.53140 4 1 pz -0.31110 4 1 py 0.64234
|
|
6 1 s 0.30395 8 1 s -0.41209
|
|
9.1 2.00000 -0.51500 1 4 s -0.26285 1 1 pz 0.52076 2 1 py -0.33189 4 4 s 0.25055
|
|
4 1 pz 0.30687 4 1 py 0.43439 6 1 s -0.41648 10 1 s 0.48069
|
|
1.2 2.00000 -0.57956 1 1 px 0.64985 6 1 s 0.80956 6 3 s -0.40050
|
|
2.2 1.72739 -0.39155 2 1 px 0.41923 4 1 px 0.67488
|
|
3.2 0.54353 0.04886 2 1 px -0.75367 4 1 px 0.48572 6 1 s 0.31696
|
|
1.3 2.00000 -11.24113 4 1 s 0.99883
|
|
2.3 2.00000 -11.22751 2 1 s 0.99937
|
|
3.3 2.00000 -0.97403 2 2 s 0.72669 2 4 s -0.26764 4 2 s 0.52517 8 1 s 0.28524
|
|
4.3 2.00000 -0.73491 1 1 py -0.27022 2 2 s -0.38629 2 1 pz 0.36523 4 2 s 0.51712
|
|
8 1 s -0.39659 8 3 s 0.27637 10 1 s 0.51763 10 3 s -0.32157
|
|
5.3 2.00000 -0.57206 2 4 s 0.33102 2 1 py 0.44063 2 1 pz -0.42428 4 4 s 0.28429
|
|
4 1 pz 0.60894 8 1 s 0.48728 8 3 s -0.26703 10 1 s 0.53715
|
|
10 3 s -0.28938
|
|
6.3 2.00000 -0.50658 1 1 py -0.55410 2 1 py 0.54373 2 1 pz 0.38878 8 1 s 0.44958
|
|
10 1 s -0.29836
|
|
1.4 1.32695 -0.22508 2 1 px 0.73678 4 1 px 0.44551
|
|
2.4 0.40214 0.15909 2 1 px 0.38625 2 3 px 0.31750 2 4 px 1.08162 4 1 px -0.78529
|
|
4 3 px -0.37391 4 4 px -1.25128
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 20 0.95790373 -0.01582201 0.13069745
|
|
20 ab -0.05670167 -0.39817192 0.53680338
|
|
20 ba 0.05670167 0.39817192 -0.53680338
|
|
22 00 -0.17196679 0.50699772 0.37557506
|
|
ab 20 -0.03248044 -0.35559227 -0.30293764
|
|
ba 20 0.03248044 0.35559227 0.30293764
|
|
02 20 -0.07276253 -0.23275151 -0.15171713
|
|
20 02 -0.06227926 -0.19980802 -0.00688898
|
|
00 22 -0.06471506 0.12957651 0.01793376
|
|
aa bb 0.06067623 0.12479516 -0.06219925
|
|
bb aa 0.06067623 0.12479516 -0.06219925
|
|
ba 02 0.00015341 -0.03879995 -0.09997747
|
|
ab 02 -0.00015341 0.03879995 0.09997747
|
|
ba ab -0.09913686 -0.02588577 0.09118787
|
|
ab ba -0.09913686 -0.02588577 0.09118787
|
|
ba ba 0.03846063 -0.09890939 -0.02898862
|
|
ab ab 0.03846063 -0.09890939 -0.02898862
|
|
02 ab 0.00611097 0.05786795 -0.07640059
|
|
02 ba -0.00611097 -0.05786795 0.07640059
|
|
|
|
Energy: -192.89395787 -192.65553731 -192.51666241
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 53.66 10.44 43.10 0.01
|
|
REAL TIME * 65.09 SEC
|
|
DISK USED * 9.62 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 855 conf 1230 CSFs
|
|
N-1 el internal: 1281 conf 3045 CSFs
|
|
N-2 el internal: 912 conf 3239 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.32 sec, npass= 1 Memory used: 4.57 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.89395787
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.35D-04
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 3045
|
|
|
|
Number of internal configurations: 448
|
|
Number of singly external configurations: 229818
|
|
Number of doubly external configurations: 3438342
|
|
Total number of contracted configurations: 3668608
|
|
Total number of uncontracted configurations: 50916636
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17400316
|
|
Zeroth-order valence energy: -16.93003811
|
|
Zeroth-order total energy: -97.21402539
|
|
First-order energy: -95.67993248
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.04079923 -0.01223977 -192.90619764 -0.01223977 -0.72319315 0.41D-01 0.17D+00 6.29
|
|
2 1 1 1.20893768 -0.78045320 -193.67441107 -0.76821343 0.00195599 0.12D-03 0.10D-03 6.66
|
|
3 1 1 1.20547128 -0.77984151 -193.67379938 0.00061169 -0.00022720 0.77D-06 0.28D-06 7.04
|
|
4 1 1 1.20561002 -0.77988486 -193.67384272 -0.00004334 0.00000984 0.48D-08 0.35D-08 7.43
|
|
5 1 1 1.20560464 -0.77988325 -193.67384112 0.00000161 -0.00000111 0.69D-10 0.21D-10 7.81
|
|
6 1 1 1.20560509 -0.77988339 -193.67384126 -0.00000014 0.00000007 0.64D-12 0.40D-12 8.18
|
|
7 1 1 1.20560507 -0.77988338 -193.67384125 0.00000001 -0.00000001 0.11D-13 0.32D-14 8.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20560507 -0.71820186 -193.61215973
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00242327 0.00123937
|
|
Space S -0.08759121 0.03878070
|
|
Space P -0.62818739 0.16558501
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.2%
|
|
S 1.4% 0.7%
|
|
P 0.4% 16.0% 6.4%
|
|
|
|
Initialization: 72.6%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 8.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00123937 gnorms= 0.03878070 gnormp= 0.16558501 gnorm= 1.20560507
|
|
ecorri= -0.00242327 ecorrs= -0.08759121 ecorrp= -0.62818739 ecorr= -0.77988338
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9579037
|
|
222222222222200 -0.1719668
|
|
2222222/\2222/\ 0.1375975
|
|
2222222//2222\\ 0.1050943
|
|
2222222202222/\ -0.0801883
|
|
222222202222220 -0.0727624
|
|
222222200222222 -0.0647150
|
|
222222220222202 -0.0622793
|
|
|
|
|
|
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 0.00123937 -0.00242327 0.77462061
|
|
Singles 0.03878070 -0.08759121 -0.19022765
|
|
Pairs 0.16558501 -0.62818739 -1.36427634
|
|
Total 1.20560507 -0.71820186 -0.77988338
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.89395787
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.19993151
|
|
One electron energy -569.74523727
|
|
Two electron energy 219.18138014
|
|
Virial quotient -1.00245295
|
|
Correlation energy -0.77988338
|
|
!RSPT2 STATE 1.1 Energy -193.673841249944
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.15335406
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.38976160
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.561086968145
|
|
|
|
Correlation energy -0.80429423
|
|
!RSPT3 STATE 1.1 Energy -193.698252095325
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 77.55 23.88 10.44 43.10 0.01
|
|
REAL TIME * 90.59 SEC
|
|
DISK USED * 9.62 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 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 855 conf 1230 CSFs
|
|
N-1 el internal: 1281 conf 3045 CSFs
|
|
N-2 el internal: 912 conf 3239 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -192.65553731
|
|
1 -192.89395787
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-04
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 3045
|
|
|
|
Number of internal configurations: 448
|
|
Number of singly external configurations: 229818
|
|
Number of doubly external configurations: 3438342
|
|
Total number of contracted configurations: 3668608
|
|
Total number of uncontracted configurations: 50916636
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.40D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17400316
|
|
Zeroth-order valence energy: -16.94019471
|
|
Zeroth-order total energy: -97.22418199
|
|
First-order energy: -95.43135532
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.04980086 -0.01494026 -192.67047756 -0.01494026 -0.72258242 0.50D-01 0.17D+00 0.23
|
|
2 1 2 1.22314132 -0.79242046 -193.44795776 -0.77748020 0.00038170 0.12D-03 0.91D-04 0.60
|
|
3 1 2 1.22425221 -0.79301996 -193.44855727 -0.00059950 -0.00020028 0.30D-05 0.34D-06 0.98
|
|
4 1 2 1.22431216 -0.79304023 -193.44857753 -0.00002027 0.00000197 0.72D-07 0.22D-07 1.36
|
|
5 1 2 1.22431799 -0.79304203 -193.44857933 -0.00000180 -0.00000216 0.26D-08 0.33D-09 1.74
|
|
6 1 2 1.22431866 -0.79304223 -193.44857953 -0.00000020 0.00000002 0.10D-09 0.17D-10 2.11
|
|
7 1 2 1.22431886 -0.79304229 -193.44857959 -0.00000006 -0.00000005 0.38D-11 0.44D-12 2.49
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22431886 -0.72574663 -193.38128394
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00219155 0.00152368
|
|
Space S -0.08880337 0.04957157
|
|
Space P -0.63475171 0.17322360
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 4.8% 2.4%
|
|
P 1.6% 55.4% 21.3%
|
|
|
|
Initialization: 5.6%
|
|
Other: 7.6%
|
|
|
|
Total CPU: 2.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00152368 gnorms= 0.04957157 gnormp= 0.17322360 gnorm= 1.22431886
|
|
ecorri= -0.00219155 ecorrs= -0.08880337 ecorrp= -0.63475171 ecorr= -0.79304229
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\ 0.5631002
|
|
222222222222200 -0.5069977
|
|
2222222/\222220 0.5028834
|
|
222222202222220 0.2327514
|
|
2222222//2222\\ -0.2161516
|
|
222222220222202 0.1998080
|
|
222222200222222 -0.1295765
|
|
2222222022222/\ -0.0818377
|
|
2222222/\2222/\ 0.0730236
|
|
2222222/\222202 -0.0548714
|
|
|
|
|
|
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 0.00152368 -0.00219155 0.78825276
|
|
Singles 0.04957157 -0.08880337 -0.19407552
|
|
Pairs 0.17322360 -0.63475171 -1.38721953
|
|
Total 1.22431886 -0.72574662 -0.79304229
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.65553731
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.52806229
|
|
One electron energy -568.88396411
|
|
Two electron energy 218.54536864
|
|
Virial quotient -0.99958930
|
|
Correlation energy -0.79304229
|
|
!RSPT2 STATE 2.1 Energy -193.448579593859
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.12271271
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.31188418
|
|
|
|
!RSPT expec <2.1|H|2.1> -193.312057628786
|
|
|
|
Correlation energy -0.80379022
|
|
!RSPT3 STATE 2.1 Energy -193.459327523301
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 95.38 17.84 23.88 10.44 43.10 0.01
|
|
REAL TIME * 109.52 SEC
|
|
DISK USED * 9.62 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: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 855 conf 1230 CSFs
|
|
N-1 el internal: 1281 conf 3045 CSFs
|
|
N-2 el internal: 912 conf 3239 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -192.51666241
|
|
2 -192.65553731
|
|
1 -192.89395787
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 3045
|
|
|
|
Number of internal configurations: 448
|
|
Number of singly external configurations: 229818
|
|
Number of doubly external configurations: 3438342
|
|
Total number of contracted configurations: 3668608
|
|
Total number of uncontracted configurations: 50916636
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17400316
|
|
Zeroth-order valence energy: -17.01110645
|
|
Zeroth-order total energy: -97.29509374
|
|
First-order energy: -95.22156867
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.11054653 -0.03316396 -192.54982637 -0.03316396 -0.79649786 0.11D+00 0.18D+00 0.22
|
|
2 1 3 1.30220156 -0.89275173 -193.40941414 -0.85958777 -0.00136823 0.24D-02 0.14D-03 0.60
|
|
3 1 3 1.30330602 -0.89405890 -193.41072131 -0.00130718 -0.00030087 0.56D-05 0.47D-05 0.98
|
|
4 1 3 1.30353179 -0.89413519 -193.41079760 -0.00007628 -0.00001960 0.26D-06 0.24D-07 1.36
|
|
5 1 3 1.30354264 -0.89413855 -193.41080096 -0.00000337 -0.00000245 0.14D-08 0.89D-09 1.73
|
|
6 1 3 1.30354495 -0.89413925 -193.41080166 -0.00000070 -0.00000029 0.50D-10 0.79D-11 2.11
|
|
7 1 3 1.30354514 -0.89413930 -193.41080171 -0.00000006 -0.00000003 0.42D-12 0.23D-12 2.48
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 3 1.30354514 -0.80307576 -193.31973817
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00439123 0.00274243
|
|
Space S -0.15203245 0.12258406
|
|
Space P -0.64665208 0.17821865
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 5.2% 2.4%
|
|
P 1.2% 55.6% 21.4%
|
|
|
|
Initialization: 5.6%
|
|
Other: 7.3%
|
|
|
|
Total CPU: 2.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00274243 gnorms= 0.12258406 gnormp= 0.17821865 gnorm= 1.30354514
|
|
ecorri= -0.00439123 ecorrs= -0.15203245 ecorrp= -0.64665208 ecorr= -0.89413930
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\ 0.7591546
|
|
2222222/\222220 -0.4284185
|
|
222222222222200 0.3755751
|
|
222222202222220 -0.1517171
|
|
2222222/\222202 0.1413895
|
|
222222220222220 0.1306975
|
|
2222222/\2222/\ -0.1201765
|
|
2222222022222/\ -0.1080467
|
|
2222222//2222\\ -0.1077323
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
2222222202222\0 4.4 0.1495148
|
|
2222222202222\0 7.4 -0.0735109
|
|
2222222202222\0 3.4 0.0670319
|
|
2222222202222\0 9.4 -0.0541566
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00274243 -0.00439123 0.88436096
|
|
Singles 0.12258406 -0.15203245 -0.33854387
|
|
Pairs 0.17821865 -0.64665207 -1.43995639
|
|
Total 1.30354514 -0.80307575 -0.89413930
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.51666241
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.26175581
|
|
One electron energy -568.11589419
|
|
Two electron energy 217.81507660
|
|
Virial quotient -1.00077121
|
|
Correlation energy -0.89413930
|
|
!RSPT2 STATE 3.1 Energy -193.410801713051
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.58086304
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.47630989
|
|
|
|
!RSPT expec <3.1|H|3.1> -193.186218478480
|
|
|
|
Correlation energy -0.87279656
|
|
!RSPT3 STATE 3.1 Energy -193.389458970127
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 113.24 17.85 17.84 23.88 10.44 43.10 0.01
|
|
REAL TIME * 128.46 SEC
|
|
DISK USED * 9.62 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 855 conf 1230 CSFs
|
|
N-1 el internal: 1281 conf 3045 CSFs
|
|
N-2 el internal: 912 conf 3239 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.89395787
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.35D-04
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 3045
|
|
|
|
Number of internal configurations: 448
|
|
Number of singly external configurations: 229818
|
|
Number of doubly external configurations: 3438342
|
|
Total number of contracted configurations: 3668608
|
|
Total number of uncontracted configurations: 50916636
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17400316
|
|
Zeroth-order valence energy: -10.50567047
|
|
Zeroth-order total energy: -90.78965775
|
|
First-order energy: -102.10430012
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.03815785 -0.01144735 -192.90540522 -0.01144735 -0.71979630 0.38D-01 0.17D+00 0.21
|
|
2 1 1 1.20567437 -0.77633910 -193.67029697 -0.76489174 0.00180856 0.91D-04 0.94D-04 0.58
|
|
3 1 1 1.20233496 -0.77573265 -193.66969052 0.00060645 -0.00021113 0.58D-06 0.22D-06 0.95
|
|
4 1 1 1.20246013 -0.77577165 -193.66972952 -0.00003900 0.00000842 0.28D-08 0.26D-08 1.33
|
|
5 1 1 1.20245578 -0.77577034 -193.66972821 0.00000131 -0.00000097 0.40D-10 0.12D-10 1.71
|
|
6 1 1 1.20245611 -0.77577044 -193.66972831 -0.00000010 0.00000005 0.29D-12 0.24D-12 2.09
|
|
7 1 1 1.20245610 -0.77577043 -193.66972830 0.00000000 -0.00000001 0.47D-14 0.16D-14 2.46
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20245610 -0.71503360 -193.60899147
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00236177 0.00117032
|
|
Space S -0.08552778 0.03646363
|
|
Space P -0.62714405 0.16482215
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.8%
|
|
S 4.9% 2.4%
|
|
P 1.2% 55.7% 21.1%
|
|
|
|
Initialization: 5.3%
|
|
Other: 8.5%
|
|
|
|
Total CPU: 2.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00117032 gnorms= 0.03646363 gnormp= 0.16482215 gnorm= 1.20245610
|
|
ecorri= -0.00236177 ecorrs= -0.08552778 ecorrp= -0.62714405 ecorr= -0.77577043
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9579037
|
|
222222222222200 -0.1719668
|
|
2222222/\2222/\ 0.1375975
|
|
2222222//2222\\ 0.1050943
|
|
2222222202222/\ -0.0801883
|
|
222222202222220 -0.0727624
|
|
222222200222222 -0.0647150
|
|
222222220222202 -0.0622793
|
|
|
|
|
|
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 0.00117032 -0.00236177 0.77064566
|
|
Singles 0.03646363 -0.08552778 -0.18558548
|
|
Pairs 0.16482215 -0.62714405 -1.36083062
|
|
Total 1.20245610 -0.71503361 -0.77577043
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.89395787
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.21557513
|
|
One electron energy -569.80567553
|
|
Two electron energy 219.24593135
|
|
Virial quotient -1.00235050
|
|
Correlation energy -0.77577043
|
|
!RSPT2 STATE 1.1 Energy -193.669728302478
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.15703076
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.39910623
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.562463041511
|
|
|
|
Correlation energy -0.80384813
|
|
!RSPT3 STATE 1.1 Energy -193.697805993456
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 131.08 17.84 17.85 17.84 23.88 10.44 43.10 0.01
|
|
REAL TIME * 147.41 SEC
|
|
DISK USED * 9.62 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 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 855 conf 1230 CSFs
|
|
N-1 el internal: 1281 conf 3045 CSFs
|
|
N-2 el internal: 912 conf 3239 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -192.65553731
|
|
1 -192.89395787
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-04
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 3045
|
|
|
|
Number of internal configurations: 448
|
|
Number of singly external configurations: 229818
|
|
Number of doubly external configurations: 3438342
|
|
Total number of contracted configurations: 3668608
|
|
Total number of uncontracted configurations: 50916636
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.40D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17400316
|
|
Zeroth-order valence energy: -10.87192038
|
|
Zeroth-order total energy: -91.15590767
|
|
First-order energy: -101.49962964
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.03617632 -0.01085290 -192.66639020 -0.01085290 -0.70630780 0.36D-01 0.17D+00 0.23
|
|
2 1 2 1.20378311 -0.77021747 -193.42575478 -0.75936458 0.00032406 0.45D-04 0.38D-04 0.61
|
|
3 1 2 1.20466940 -0.77064848 -193.42618579 -0.00043101 -0.00010985 0.31D-06 0.58D-07 0.99
|
|
4 1 2 1.20470755 -0.77066046 -193.42619777 -0.00001198 0.00000076 0.18D-08 0.11D-08 1.38
|
|
5 1 2 1.20470756 -0.77066046 -193.42619777 -0.00000000 -0.00000046 0.25D-10 0.55D-11 1.75
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.20470756 -0.70924819 -193.36478550
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00187088 0.00100475
|
|
Space S -0.07921649 0.03586346
|
|
Space P -0.62816083 0.16783935
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 4.6% 2.3%
|
|
P 1.7% 53.7% 20.0%
|
|
|
|
Initialization: 8.6%
|
|
Other: 7.4%
|
|
|
|
Total CPU: 1.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00100475 gnorms= 0.03586346 gnormp= 0.16783935 gnorm= 1.20470756
|
|
ecorri= -0.00187088 ecorrs= -0.07921649 ecorrp= -0.62816083 ecorr= -0.77066046
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\ 0.5631002
|
|
222222222222200 -0.5069977
|
|
2222222/\222220 0.5028834
|
|
222222202222220 0.2327514
|
|
2222222//2222\\ -0.2161516
|
|
222222220222202 0.1998080
|
|
222222200222222 -0.1295765
|
|
2222222022222/\ -0.0818377
|
|
2222222/\2222/\ 0.0730236
|
|
2222222/\222202 -0.0548714
|
|
|
|
|
|
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 0.00100475 -0.00187088 0.76659471
|
|
Singles 0.03586346 -0.07921649 -0.17215134
|
|
Pairs 0.16783935 -0.62816083 -1.36510383
|
|
Total 1.20470756 -0.70924820 -0.77066046
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.65553731
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.50173537
|
|
One electron energy -568.83359029
|
|
Two electron energy 218.51737665
|
|
Virial quotient -0.99960963
|
|
Correlation energy -0.77066046
|
|
!RSPT2 STATE 2.1 Energy -193.426197766775
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.10494896
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.26673617
|
|
|
|
!RSPT expec <2.1|H|2.1> -193.319704059918
|
|
|
|
Correlation energy -0.80012676
|
|
!RSPT3 STATE 2.1 Energy -193.455664068139
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 148.23 17.14 17.84 17.85 17.84 23.88 10.44 43.10 0.01
|
|
REAL TIME * 165.53 SEC
|
|
DISK USED * 9.62 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: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 855 conf 1230 CSFs
|
|
N-1 el internal: 1281 conf 3045 CSFs
|
|
N-2 el internal: 912 conf 3239 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -192.51666241
|
|
2 -192.65553731
|
|
1 -192.89395787
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 3045
|
|
|
|
Number of internal configurations: 448
|
|
Number of singly external configurations: 229818
|
|
Number of doubly external configurations: 3438342
|
|
Total number of contracted configurations: 3668608
|
|
Total number of uncontracted configurations: 50916636
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17400316
|
|
Zeroth-order valence energy: -10.91313208
|
|
Zeroth-order total energy: -91.19711936
|
|
First-order energy: -101.31954305
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.06666462 -0.01999939 -192.53666180 -0.01999939 -0.76647005 0.67D-01 0.17D+00 0.22
|
|
2 1 3 1.23943293 -0.84235208 -193.35901449 -0.82235269 0.00043131 0.43D-04 0.57D-04 0.59
|
|
3 1 3 1.23993721 -0.84271013 -193.35937254 -0.00035805 -0.00013239 0.25D-06 0.41D-07 0.97
|
|
4 1 3 1.23998619 -0.84272524 -193.35938765 -0.00001511 -0.00000023 0.51D-09 0.59D-09 1.35
|
|
5 1 3 1.23998615 -0.84272523 -193.35938764 0.00000001 -0.00000036 0.62D-11 0.91D-12 1.74
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 3 1.23998615 -0.77072938 -193.28739179
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00383100 0.00198684
|
|
Space S -0.12782561 0.06637030
|
|
Space P -0.63907277 0.17162900
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 4.0% 2.3%
|
|
P 1.7% 53.4% 19.5%
|
|
|
|
Initialization: 7.5%
|
|
Other: 9.8%
|
|
|
|
Total CPU: 1.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00198684 gnorms= 0.06637030 gnormp= 0.17162900 gnorm= 1.23998615
|
|
ecorri= -0.00383100 ecorrs= -0.12782561 ecorrp= -0.63907277 ecorr= -0.84272523
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\ 0.7591546
|
|
2222222/\222220 -0.4284185
|
|
222222222222200 0.3755751
|
|
222222202222220 -0.1517171
|
|
2222222/\222202 0.1413895
|
|
222222220222220 0.1306975
|
|
2222222/\2222/\ -0.1201765
|
|
2222222022222/\ -0.1080467
|
|
2222222//2222\\ -0.1077323
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
2222222202222\0 4.4 0.0528760
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00198684 -0.00383100 0.83434748
|
|
Singles 0.06637030 -0.12782561 -0.27953228
|
|
Pairs 0.17162900 -0.63907275 -1.39754043
|
|
Total 1.23998615 -0.77072937 -0.84272523
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.51666241
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.33196068
|
|
One electron energy -568.45181909
|
|
Two electron energy 218.20241557
|
|
Virial quotient -1.00014186
|
|
Correlation energy -0.84272523
|
|
!RSPT2 STATE 3.1 Energy -193.359387636717
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.48436278
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.23104675
|
|
|
|
!RSPT expec <3.1|H|3.1> -193.211461534295
|
|
|
|
Correlation energy -0.86154132
|
|
!RSPT3 STATE 3.1 Energy -193.378203732542
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 165.46 17.24 17.14 17.84 17.85 17.84 23.88 10.44 43.10 0.01
|
|
REAL TIME * 183.67 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -193.378203732542
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-193.37820373 -193.45566407 -193.69780599 -193.38945897 -193.45932752 -193.69825210 -192.51666241
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|