1658 lines
70 KiB
Plaintext
1658 lines
70 KiB
Plaintext
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Working directory : /state/partition1/1195008/molpro.8CFEPtuhPI/
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Global scratch directory : /state/partition1/1195008/molpro.8CFEPtuhPI/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195008/molpro.8CFEPtuhPI/
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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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***,furan, CASPT3(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation
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memory,2000,m
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file,2,furan_sa3cas5_avtz_a1.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 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051}
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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,9,0,6,0
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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 * furan, CASPT3(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation
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64 bit serial version DATE: 11-Jan-22 TIME: 22:16:40
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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 furan_sa3cas5_avtz_a1.wfu assigned. Implementation=df Size= 20.07 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) = 0.38888104 0.61470804 -0.37679637
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.29831146
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_HOMO = 1.40000000
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_EHOMO = -0.31732648
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_LUMO = 3.20000000
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_ELUMO = 0.16164547
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_ENERGY(1:3) = -228.75312286 -228.50590345 -228.38112620
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 161.10822978
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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 = 09-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/FURAN/molpro.xml
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_PGROUP = C2v
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_TIME = 16:07:19
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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) = -2.43049979 -2.43049979 -2.43049979
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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) = 1.90664048 1.90664048 1.90664048
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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) = 0.11683450 -1.65311601 0.04052170
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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 20.07 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.18 SEC
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DISK USED * 31.56 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.063658260 -0.600512500
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2 C 6.00 0.000000000 -2.063658260 -0.600512500
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3 C 6.00 0.000000000 1.353485780 1.863364160
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4 C 6.00 0.000000000 -1.353485780 1.863364160
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5 O 8.00 0.000000000 0.000000000 -2.139453320
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6 H 1.00 0.000000000 3.863372870 -1.537656950
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7 H 1.00 0.000000000 -3.863372870 -1.537656950
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8 H 1.00 0.000000000 2.591687890 3.471680510
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9 H 1.00 0.000000000 -2.591687890 3.471680510
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Bond lengths in Bohr (Angstrom)
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1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733
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( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282)
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2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438
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( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738)
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Bond angles
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1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840
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2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485
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4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104
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5-2-7 115.78002104
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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 ( 111A1 + 57B1 + 103B2 + 51A2 )
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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: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.10822978
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Eigenvalues of metric
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1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03
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2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01
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3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03
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4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-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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2044.985 MB (compressed) written to integral file ( 61.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.44 SEC, REAL TIME: 8.55 SEC
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SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.87 SEC, REAL TIME: 5.08 SEC
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FILE SIZES: FILE 1: 2077.4 MBYTE, FILE 4: 4123.0 MBYTE, TOTAL: 6200.4 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 1727.10 500 700 610 900 950 970 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 20.07 500 610 700 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 * 28.86 28.73 0.02
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REAL TIME * 34.02 SEC
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DISK USED * 5.79 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 ( 9 0 6 0 )
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Number of active orbitals: 5 ( 0 3 0 2 )
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Number of external orbitals: 302 ( 102 54 97 49 )
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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: 3
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Number of CSFs: 28 (52 determinants, 100 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 0.33333 0.33333
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Number of orbital rotations: 1760 ( 0 closed/active, 1500 closed/virtual, 0 active/active, 260 active/virtual )
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Total number of variables: 1916
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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 -228.54671750 -228.54671750 -0.00000000 0.00000018 0.00000000 0.00000000 0.65E-06 3.69
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.80E-11)
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Final energy: -228.54671750
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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 5 1 s 0.99859
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2.1 2.00000 0.00000 1 1 s 1.00040
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3.1 2.00000 0.00000 3 1 s 1.00061
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4.1 2.00000 0.00000 1 2 s 0.37346 3 4 s -0.31442 5 2 s 0.80218
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5.1 2.00000 0.00000 1 2 s 0.31839 1 1 pz 0.29567 3 2 s 0.76779 5 2 s -0.32664
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6.1 2.00000 0.00000 1 2 s -0.59269 3 2 s 0.34438 3 1 pz 0.37084 3 1 py -0.25522
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5 2 s 0.25614 6 1 s -0.46711 6 3 s 0.25354 8 1 s 0.30271
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7.1 2.00000 0.00000 1 1 py 0.45918 3 1 pz 0.31514 5 1 pz -0.41979 6 1 s 0.47398
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8 1 s 0.40459
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8.1 2.00000 0.00000 3 1 pz 0.37319 3 1 py 0.46078 5 1 pz 0.63517 8 1 s 0.53635
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9.1 2.00000 0.00000 1 1 pz 0.52044 3 1 pz -0.30223 3 1 py 0.67333 5 1 pz -0.31222
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6 1 s -0.43214
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1.2 1.00000 0.00000 1 1 px 0.38476 3 1 px 0.29296 5 1 px 0.70209
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2.2 1.00000 0.00000 3 1 px 0.70648 5 1 px -0.49495
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3.2 1.00000 0.00000 1 1 px 0.88539 3 1 px -0.32101 5 1 px -0.41021
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1.3 2.00000 0.00000 1 1 s 1.00079
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2.3 2.00000 0.00000 3 1 s 1.00017
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3.3 2.00000 0.00000 1 2 s 0.77603 3 2 s 0.39475 5 1 py 0.33775 6 1 s 0.30413
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6 3 s -0.27686
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4.3 2.00000 0.00000 1 1 pz 0.49500 3 2 s 0.56964 3 1 py 0.25338 5 1 py -0.44698
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8 1 s 0.40740 8 3 s -0.28165
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5.3 2.00000 0.00000 1 5 s 0.33871 1 1 py 0.57663 3 5 s -0.41502 5 1 py -0.48113
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6 1 s 0.63234 6 3 s -0.41538 8 1 s -0.34417
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6.3 2.00000 0.00000 1 4 s 0.26448 1 1 py 0.33280 1 1 pz -0.47424 3 4 s 0.31693
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3 5 s 0.28913 3 1 pz 0.62856 6 1 s 0.39011 6 3 s -0.25275
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8 1 s 0.61853 8 3 s -0.36526
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1.4 1.00000 0.00000 1 1 px 0.78387 3 1 px 0.44940
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2.4 1.00000 0.00000 1 1 px -0.59671 3 1 px 0.88246 3 3 px 0.34752 3 4 px 0.31897
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CI Coefficients of symmetry 1
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=============================
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220 20 0.94923933 -0.11399176 -0.13046594
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2ab 20 0.09464118 0.44756859 0.44029345
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2ba 20 -0.09464118 -0.44756859 -0.44029345
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222 00 -0.15471443 0.31685303 -0.43444081
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220 ab 0.02872144 0.38878043 -0.32815253
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220 ba -0.02872144 -0.38878043 0.32815253
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220 02 -0.07388246 -0.16844993 0.17310355
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a2b 20 0.06242213 0.08182977 -0.15528844
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b2a 20 -0.06242213 -0.08182977 0.15528844
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2bb aa 0.03368712 0.15427671 0.09928067
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2aa bb 0.03368712 0.15427671 0.09928067
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200 22 -0.07201680 0.13655241 -0.07170006
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2ba ab -0.08647041 -0.12528330 -0.09598179
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2ab ba -0.08647041 -0.12528330 -0.09598179
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202 20 -0.05055398 -0.09841141 0.10335548
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202 ba -0.00942558 0.03848070 -0.10124682
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202 ab 0.00942558 -0.03848070 0.10124682
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022 20 -0.03003102 0.01665443 0.07864852
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ab2 20 -0.01030819 0.06878424 0.05031655
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ba2 20 0.01030819 -0.06878424 -0.05031655
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2ba 02 0.00829756 0.06732217 0.06011351
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2ab 02 -0.00829756 -0.06732217 -0.06011351
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b2a ba 0.00007206 0.00342731 0.05303239
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a2b ab 0.00007206 0.00342731 0.05303239
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2ba ba 0.05278329 -0.02899341 -0.00329888
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2ab ab 0.05278329 -0.02899341 -0.00329888
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Energy: -228.75312285 -228.50590345 -228.38112621
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|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -228.753122849587
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.55733625
|
|
One electron energy -629.60057176
|
|
Two electron energy 239.73921913
|
|
Virial ratio 2.00085662
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.38888090
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.98837192
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -228.505903452634
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.96695166
|
|
One electron energy -628.91534995
|
|
Two electron energy 239.30121671
|
|
Virial ratio 1.99798640
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.61470809
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.56232979
|
|
|
|
Results for state 3.1
|
|
=====================
|
|
!MCSCF STATE 3.1 Energy -228.381126211441
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.74184938
|
|
One electron energy -628.43011872
|
|
Two electron energy 238.94076273
|
|
Virial ratio 1.99842301
|
|
|
|
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.37679663
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.95765877
|
|
|
|
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|DMZ|1.1> 0.388880901007 au = 0.988371920381 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> 0.614708092488 au = 1.562329793706 Debye
|
|
!MCSCF expec <3.1|DMZ|3.1> -0.376796626104 au = -0.957658768973 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> 0.116833730824 au = 0.296942273586 Debye
|
|
!MCSCF trans <1.1|DMZ|3.1> 1.653116928495 au = 4.201528923124 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.63794 5 1 s 0.99859
|
|
2.1 2.00000 -11.27553 1 1 s 1.00040
|
|
3.1 2.00000 -11.22613 3 1 s 1.00061
|
|
4.1 2.00000 -1.46770 1 2 s 0.37346 3 4 s -0.31442 5 2 s 0.80218
|
|
5.1 2.00000 -1.08729 1 2 s 0.31839 1 1 pz 0.29567 3 2 s 0.76779 5 2 s -0.32664
|
|
6.1 2.00000 -0.78114 1 2 s -0.59269 3 2 s 0.34438 3 1 pz 0.37084 3 1 py -0.25522
|
|
5 2 s 0.25614 6 1 s -0.46711 6 3 s 0.25354 8 1 s 0.30271
|
|
7.1 2.00000 -0.74194 1 1 py 0.45918 3 1 pz 0.31514 5 1 pz -0.41979 6 1 s 0.47398
|
|
8 1 s 0.40459
|
|
8.1 2.00000 -0.57153 3 1 pz 0.37319 3 1 py 0.46078 5 1 pz 0.63517 8 1 s 0.53635
|
|
9.1 2.00000 -0.54206 1 1 pz 0.52044 3 1 pz -0.30223 3 1 py 0.67333 5 1 pz -0.31222
|
|
6 1 s -0.43214
|
|
1.2 1.94916 -0.62028 1 1 px 0.40276 5 1 px 0.72869
|
|
2.2 1.61472 -0.35030 3 1 px 0.70680 5 1 px -0.45816
|
|
3.2 0.61849 0.07730 1 1 px 0.86037 3 1 px -0.37527 5 1 px -0.40654
|
|
1.3 2.00000 -11.27556 1 1 s 1.00079
|
|
2.3 2.00000 -11.22515 3 1 s 1.00017
|
|
3.3 2.00000 -1.00561 1 2 s 0.77603 3 2 s 0.39475 5 1 py 0.33775 6 1 s 0.30413
|
|
6 3 s -0.27686
|
|
4.3 2.00000 -0.81082 1 1 pz 0.49500 3 2 s 0.56964 3 1 py 0.25338 5 1 py -0.44698
|
|
8 1 s 0.40740 8 3 s -0.28165
|
|
5.3 2.00000 -0.60973 1 5 s 0.33871 1 1 py 0.57663 3 5 s -0.41502 5 1 py -0.48113
|
|
6 1 s 0.63234 6 3 s -0.41538 8 1 s -0.34417
|
|
6.3 2.00000 -0.57731 1 4 s 0.26448 1 1 py 0.33280 1 1 pz -0.47424 3 4 s 0.31693
|
|
3 5 s 0.28913 3 1 pz 0.62856 6 1 s 0.39011 6 3 s -0.25275
|
|
8 1 s 0.61853 8 3 s -0.36526
|
|
1.4 1.49738 -0.25643 1 1 px 0.77581 3 1 px 0.46116
|
|
2.4 0.32024 0.19327 1 1 px -0.60714 3 1 px 0.87637 3 3 px 0.34727 3 4 px 0.31870
|
|
|
|
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
|
|
=============================
|
|
|
|
220 20 0.96137741 -0.04209521 -0.09620231
|
|
2ab 20 0.03643313 0.44759935 0.43657934
|
|
2ba 20 -0.03643313 -0.44759935 -0.43657934
|
|
222 00 -0.15471443 0.31685303 -0.43444081
|
|
220 ab 0.02497555 0.39240205 -0.31412909
|
|
220 ba -0.02497555 -0.39240205 0.31412909
|
|
b2a 20 -0.02099819 -0.04190570 0.18854367
|
|
a2b 20 0.02099819 0.04190570 -0.18854367
|
|
220 02 -0.07573186 -0.18759228 0.17409436
|
|
202 20 -0.05730511 -0.16915692 0.04110219
|
|
2bb aa 0.03714967 0.15711818 0.09475389
|
|
2aa bb 0.03714967 0.15711818 0.09475389
|
|
200 22 -0.07670563 0.14152256 -0.07656286
|
|
2ab ba -0.08733424 -0.09319726 -0.11705424
|
|
2ba ab -0.08733424 -0.09319726 -0.11705424
|
|
022 20 -0.03453687 0.02444014 0.10064158
|
|
202 ba -0.00144812 0.04283713 -0.09427596
|
|
202 ab 0.00144812 -0.04283713 0.09427596
|
|
ba2 20 0.00711285 -0.07619743 -0.05408400
|
|
ab2 20 -0.00711285 0.07619743 0.05408400
|
|
2ba 02 0.00381745 0.05809723 0.06827795
|
|
2ab 02 -0.00381745 -0.05809723 -0.06827795
|
|
a2b ab -0.00625481 -0.00931790 0.06614703
|
|
b2a ba -0.00625481 -0.00931790 0.06614703
|
|
2ba ba 0.05018457 -0.06392091 0.02230035
|
|
2ab ab 0.05018457 -0.06392091 0.02230035
|
|
|
|
Energy: -228.75312285 -228.50590345 -228.38112621
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 35.44 6.58 28.73 0.02
|
|
REAL TIME * 41.22 SEC
|
|
DISK USED * 5.79 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: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.62 sec, npass= 1 Memory used: 3.50 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.75312285
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30287339
|
|
Zeroth-order valence energy: -18.71452516
|
|
Zeroth-order total energy: -123.90916876
|
|
First-order energy: -104.84395409
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04562908 -0.01368872 -228.76681157 -0.01368872 -0.77752655 0.46D-01 0.16D+00 3.87
|
|
2 1 1 1.20374053 -0.83523622 -229.58835907 -0.82154749 0.00136851 0.56D-04 0.81D-04 4.24
|
|
3 1 1 1.20170911 -0.83494560 -229.58806845 0.00029062 -0.00020971 0.34D-06 0.88D-07 4.61
|
|
4 1 1 1.20177442 -0.83496603 -229.58808888 -0.00002043 0.00000493 0.66D-09 0.12D-08 4.98
|
|
5 1 1 1.20177229 -0.83496539 -229.58808824 0.00000064 -0.00000062 0.11D-10 0.21D-11 5.35
|
|
6 1 1 1.20177242 -0.83496543 -229.58808828 -0.00000004 0.00000002 0.28D-13 0.58D-13 5.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20177242 -0.77443370 -229.52755655
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00203602 0.00092785
|
|
Space S -0.10993214 0.04438893
|
|
Space P -0.66246554 0.15645565
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 2.8% 1.6%
|
|
P 0.3% 20.3% 5.8%
|
|
|
|
Initialization: 66.3%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 5.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00092785 gnorms= 0.04438893 gnormp= 0.15645565 gnorm= 1.20177242
|
|
ecorri= -0.00203602 ecorrs= -0.10993214 ecorrp= -0.66246554 ecorr= -0.83496543
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9613774
|
|
222222222222200 -0.1547143
|
|
2222222/\2222/\ 0.1375189
|
|
222222200222222 -0.0767056
|
|
222222220222202 -0.0757316
|
|
222222/2/2222\\ 0.0685659
|
|
2222222//2222\\ 0.0643448
|
|
222222202222220 -0.0573054
|
|
2222222/\222220 0.0515242
|
|
|
|
|
|
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 0.00092785 -0.00203602 0.83057510
|
|
Singles 0.04438893 -0.10993214 -0.23704944
|
|
Pairs 0.15645565 -0.66246554 -1.42849109
|
|
Total 1.20177242 -0.77443370 -0.83496543
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.75312285
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.00022963
|
|
One electron energy -629.00304762
|
|
Two electron energy 238.30672956
|
|
Virial quotient -1.00256707
|
|
Correlation energy -0.83496543
|
|
!RSPT2 STATE 1.1 Energy -229.588088278283
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34325085
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.87239950
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.458930200213
|
|
|
|
Correlation energy -0.84821980
|
|
!RSPT3 STATE 1.1 Energy -229.601342653309
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 53.67 18.23 6.58 28.73 0.02
|
|
REAL TIME * 60.52 SEC
|
|
DISK USED * 5.79 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: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -228.50590345
|
|
1 -228.75312285
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.25D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30287339
|
|
Zeroth-order valence energy: -18.23884063
|
|
Zeroth-order total energy: -123.43348424
|
|
First-order energy: -105.07241922
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.06071338 -0.01821401 -228.52411747 -0.01821401 -0.79067707 0.61D-01 0.16D+00 0.24
|
|
2 1 2 1.22546081 -0.85767774 -229.36358119 -0.83946372 0.00054279 0.11D-03 0.90D-04 0.61
|
|
3 1 2 1.22502068 -0.85789705 -229.36380051 -0.00021932 -0.00018938 0.22D-05 0.36D-06 0.97
|
|
4 1 2 1.22513171 -0.85793217 -229.36383562 -0.00003511 0.00000196 0.34D-07 0.79D-08 1.34
|
|
5 1 2 1.22513505 -0.85793320 -229.36383665 -0.00000103 -0.00000133 0.15D-08 0.19D-09 1.71
|
|
6 1 2 1.22513562 -0.85793337 -229.36383682 -0.00000017 -0.00000000 0.39D-10 0.48D-11 2.08
|
|
7 1 2 1.22513576 -0.85793341 -229.36383686 -0.00000004 -0.00000002 0.18D-11 0.22D-12 2.44
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22513576 -0.79039268 -229.29629613
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00177788 0.00095091
|
|
Space S -0.11536342 0.06035384
|
|
Space P -0.67325138 0.16383101
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.9%
|
|
S 7.0% 3.7%
|
|
P 0.8% 57.4% 15.6%
|
|
|
|
Initialization: 4.9%
|
|
Other: 7.8%
|
|
|
|
Total CPU: 2.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00095091 gnorms= 0.06035384 gnormp= 0.16383101 gnorm= 1.22513576
|
|
ecorri= -0.00177788 ecorrs= -0.11536342 ecorrp= -0.67325138 ecorr= -0.85793341
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/\222220 0.6330018
|
|
2222222202222/\ 0.5549401
|
|
222222222222200 0.3168523
|
|
2222222//2222\\ 0.2721369
|
|
222222220222202 -0.1875918
|
|
222222202222220 -0.1691568
|
|
222222200222222 0.1415225
|
|
222222/\2222220 0.1077598
|
|
2222222/\222202 -0.0821620
|
|
2222222022222/\ -0.0605806
|
|
222222/2\222220 0.0592624
|
|
|
|
|
|
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 0.00095091 -0.00177788 0.85407379
|
|
Singles 0.06035384 -0.11536342 -0.25044294
|
|
Pairs 0.16383101 -0.67325138 -1.46156427
|
|
Total 1.22513576 -0.79039268 -0.85793341
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.50590345
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.44275216
|
|
One electron energy -628.45493291
|
|
Two electron energy 237.98286627
|
|
Virial quotient -0.99965606
|
|
Correlation energy -0.85793341
|
|
!RSPT2 STATE 2.1 Energy -229.363836862806
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.50432638
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.28178585
|
|
|
|
!RSPT expec <2.1|H|2.1> -229.201385509524
|
|
|
|
Correlation energy -0.85205994
|
|
!RSPT3 STATE 2.1 Energy -229.357963394808
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 68.62 14.94 18.23 6.58 28.73 0.02
|
|
REAL TIME * 76.26 SEC
|
|
DISK USED * 5.79 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: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -228.38112621
|
|
2 -228.50590345
|
|
1 -228.75312285
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.28D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30287339
|
|
Zeroth-order valence energy: -18.50759517
|
|
Zeroth-order total energy: -123.70223878
|
|
First-order energy: -104.67888743
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.11650888 -0.03495266 -228.41607887 -0.03495266 -0.84503622 0.12D+00 0.17D+00 0.28
|
|
2 1 3 1.27982998 -0.93096926 -229.31209547 -0.89601659 0.00154369 0.39D-03 0.19D-03 0.65
|
|
3 1 3 1.28100532 -0.93209220 -229.31321841 -0.00112294 -0.00043341 0.15D-04 0.18D-05 1.02
|
|
4 1 3 1.28114957 -0.93214242 -229.31326863 -0.00005022 0.00002312 0.32D-06 0.65D-07 1.39
|
|
5 1 3 1.28117085 -0.93214896 -229.31327517 -0.00000654 -0.00000523 0.18D-07 0.20D-08 1.76
|
|
6 1 3 1.28116939 -0.93214852 -229.31327473 0.00000043 0.00000061 0.53D-09 0.82D-10 2.13
|
|
7 1 3 1.28117009 -0.93214873 -229.31327495 -0.00000021 -0.00000013 0.27D-10 0.31D-11 2.50
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 3 1.28117009 -0.84779771 -229.22892392
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00291785 0.00165604
|
|
Space S -0.16886043 0.11367090
|
|
Space P -0.67601942 0.16584314
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.2%
|
|
S 7.2% 4.8%
|
|
P 1.2% 55.2% 15.2%
|
|
|
|
Initialization: 4.0%
|
|
Other: 7.2%
|
|
|
|
Total CPU: 2.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00165604 gnorms= 0.11367090 gnormp= 0.16584314 gnorm= 1.28117009
|
|
ecorri= -0.00291785 ecorrs= -0.16886043 ecorrp= -0.67601942 ecorr= -0.93214873
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/\222220 0.6174163
|
|
2222222202222/\ -0.4442452
|
|
222222222222200 -0.4344412
|
|
222222/2\222220 -0.2666414
|
|
222222220222202 0.1740944
|
|
2222222//2222\\ 0.1641187
|
|
2222222/\2222/\ 0.1393547
|
|
2222222022222/\ 0.1333262
|
|
222222022222220 0.1006419
|
|
2222222/\222202 -0.0965595
|
|
222222220222220 -0.0962024
|
|
222222/2\2222/\ 0.0853059
|
|
222222/2/2222\\ -0.0813861
|
|
222222200222222 -0.0765627
|
|
222222/\2222220 0.0764861
|
|
222222/\0222222 0.0544986
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
2222222202222\0 4.4 -0.0826288
|
|
2222222\0222220 5.2 0.0678725
|
|
|
|
|
|
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 0.00165604 -0.00291785 0.92573241
|
|
Singles 0.11367090 -0.16886044 -0.37132217
|
|
Pairs 0.16584314 -0.67601942 -1.48655897
|
|
Total 1.28117009 -0.84779771 -0.93214873
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.38112621
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.28588461
|
|
One electron energy -627.85403184
|
|
Two electron energy 237.43252711
|
|
Virial quotient -1.00011946
|
|
Correlation energy -0.93214873
|
|
!RSPT2 STATE 3.1 Energy -229.313274945766
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.33521766
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.85198251
|
|
|
|
!RSPT expec <3.1|H|3.1> -229.083875307757
|
|
|
|
Correlation energy -0.90034116
|
|
!RSPT3 STATE 3.1 Energy -229.281467371892
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 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 20.08 500 610 700 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 * 83.63 15.02 14.94 18.23 6.58 28.73 0.02
|
|
REAL TIME * 92.05 SEC
|
|
DISK USED * 5.79 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: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.75312285
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30287339
|
|
Zeroth-order valence energy: -12.28612000
|
|
Zeroth-order total energy: -117.48076360
|
|
First-order energy: -111.27235925
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04373085 -0.01311925 -228.76624210 -0.01311925 -0.77467720 0.44D-01 0.16D+00 0.19
|
|
2 1 1 1.20126000 -0.83175692 -229.58487977 -0.81863767 0.00129932 0.46D-04 0.77D-04 0.55
|
|
3 1 1 1.19928116 -0.83146600 -229.58458885 0.00029092 -0.00020046 0.30D-06 0.77D-07 0.93
|
|
4 1 1 1.19934145 -0.83148485 -229.58460770 -0.00001885 0.00000451 0.51D-09 0.10D-08 1.29
|
|
5 1 1 1.19933956 -0.83148429 -229.58460713 0.00000057 -0.00000057 0.85D-11 0.17D-11 1.66
|
|
6 1 1 1.19933967 -0.83148432 -229.58460717 -0.00000003 0.00000002 0.20D-13 0.46D-13 2.03
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.19933967 -0.77168242 -229.52480527
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00199820 0.00089083
|
|
Space S -0.10811825 0.04262320
|
|
Space P -0.66156597 0.15582564
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.9% 4.4%
|
|
P 1.0% 58.1% 15.3%
|
|
|
|
Initialization: 5.4%
|
|
Other: 7.4%
|
|
|
|
Total CPU: 2.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00089083 gnorms= 0.04262320 gnormp= 0.15582564 gnorm= 1.19933967
|
|
ecorri= -0.00199820 ecorrs= -0.10811825 ecorrp= -0.66156597 ecorr= -0.83148432
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9613774
|
|
222222222222200 -0.1547143
|
|
2222222/\2222/\ 0.1375189
|
|
222222200222222 -0.0767056
|
|
222222220222202 -0.0757316
|
|
222222/2/2222\\ 0.0685659
|
|
2222222//2222\\ 0.0643448
|
|
222222202222220 -0.0573054
|
|
2222222/\222220 0.0515242
|
|
|
|
|
|
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 0.00089083 -0.00199820 0.82717821
|
|
Singles 0.04262320 -0.10811825 -0.23299385
|
|
Pairs 0.15582564 -0.66156597 -1.42566869
|
|
Total 1.19933967 -0.77168242 -0.83148432
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.75312285
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.01031072
|
|
One electron energy -629.03944034
|
|
Two electron energy 238.34660339
|
|
Virial quotient -1.00250773
|
|
Correlation energy -0.83148432
|
|
!RSPT2 STATE 1.1 Energy -229.584607168920
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34869708
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.88624154
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.460210011278
|
|
|
|
Correlation energy -0.84803768
|
|
!RSPT3 STATE 1.1 Energy -229.601160530975
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 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 20.08 500 610 700 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 * 98.17 14.54 15.02 14.94 18.23 6.58 28.73 0.02
|
|
REAL TIME * 107.35 SEC
|
|
DISK USED * 5.79 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: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -228.50590345
|
|
1 -228.75312285
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.25D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30287339
|
|
Zeroth-order valence energy: -12.17559062
|
|
Zeroth-order total energy: -117.37023423
|
|
First-order energy: -111.13566922
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04468952 -0.01340686 -228.51931031 -0.01340686 -0.77311346 0.45D-01 0.16D+00 0.23
|
|
2 1 2 1.20472874 -0.83391850 -229.33982195 -0.82051164 0.00050466 0.56D-04 0.56D-04 0.59
|
|
3 1 2 1.20414244 -0.83400132 -229.33990477 -0.00008282 -0.00011808 0.23D-06 0.13D-06 0.96
|
|
4 1 2 1.20423006 -0.83402825 -229.33993170 -0.00002693 0.00000150 0.14D-08 0.71D-09 1.33
|
|
5 1 2 1.20422920 -0.83402799 -229.33993144 0.00000025 -0.00000037 0.11D-10 0.57D-11 1.70
|
|
6 1 2 1.20422942 -0.83402806 -229.33993151 -0.00000007 0.00000001 0.11D-12 0.51D-13 2.06
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.20422942 -0.77275923 -229.27866268
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00158532 0.00074688
|
|
Space S -0.10407623 0.04422925
|
|
Space P -0.66709769 0.15925329
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 7.3% 4.9%
|
|
P 1.0% 55.8% 15.0%
|
|
|
|
Initialization: 5.3%
|
|
Other: 7.3%
|
|
|
|
Total CPU: 2.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00074688 gnorms= 0.04422925 gnormp= 0.15925329 gnorm= 1.20422942
|
|
ecorri= -0.00158532 ecorrs= -0.10407623 ecorrp= -0.66709769 ecorr= -0.83402806
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/\222220 0.6330018
|
|
2222222202222/\ 0.5549401
|
|
222222222222200 0.3168523
|
|
2222222//2222\\ 0.2721369
|
|
222222220222202 -0.1875918
|
|
222222202222220 -0.1691568
|
|
222222200222222 0.1415225
|
|
222222/\2222220 0.1077598
|
|
2222222/\222202 -0.0821620
|
|
2222222022222/\ -0.0605806
|
|
222222/2\222220 0.0592624
|
|
|
|
|
|
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 0.00074688 -0.00158532 0.83060603
|
|
Singles 0.04422925 -0.10407622 -0.22465598
|
|
Pairs 0.15925329 -0.66709768 -1.43997811
|
|
Total 1.20422942 -0.77275923 -0.83402806
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.50590345
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.45228699
|
|
One electron energy -628.51859483
|
|
Two electron energy 238.07043354
|
|
Virial quotient -0.99951033
|
|
Correlation energy -0.83402806
|
|
!RSPT2 STATE 2.1 Energy -229.339931509925
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.52587054
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.33654205
|
|
|
|
!RSPT expec <2.1|H|2.1> -229.211260600744
|
|
|
|
Correlation energy -0.84941183
|
|
!RSPT3 STATE 2.1 Energy -229.355315279490
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 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 20.08 500 610 700 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 * 112.69 14.52 14.54 15.02 14.94 18.23 6.58 28.73 0.02
|
|
REAL TIME * 122.63 SEC
|
|
DISK USED * 5.79 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: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -228.38112621
|
|
2 -228.50590345
|
|
1 -228.75312285
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.28D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30287339
|
|
Zeroth-order valence energy: -12.45043482
|
|
Zeroth-order total energy: -117.64507843
|
|
First-order energy: -110.73604778
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.07091190 -0.02127357 -228.40239978 -0.02127357 -0.81478173 0.71D-01 0.16D+00 0.29
|
|
2 1 3 1.23118510 -0.88665191 -229.26777812 -0.86537834 0.00107498 0.14D-03 0.98D-04 0.66
|
|
3 1 3 1.23162115 -0.88729755 -229.26842376 -0.00064564 -0.00022421 0.72D-06 0.47D-06 1.03
|
|
4 1 3 1.23179775 -0.88735254 -229.26847875 -0.00005500 0.00000664 0.78D-08 0.28D-08 1.40
|
|
5 1 3 1.23179787 -0.88735259 -229.26847880 -0.00000005 -0.00000101 0.62D-10 0.45D-10 1.77
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 3 1.23179787 -0.81781323 -229.19893944
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00254196 0.00123362
|
|
Space S -0.14584846 0.06964390
|
|
Space P -0.66942282 0.16092035
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.8%
|
|
S 7.9% 4.5%
|
|
P 1.1% 53.1% 13.6%
|
|
|
|
Initialization: 6.8%
|
|
Other: 6.2%
|
|
|
|
Total CPU: 1.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00123362 gnorms= 0.06964390 gnormp= 0.16092035 gnorm= 1.23179787
|
|
ecorri= -0.00254196 ecorrs= -0.14584846 ecorrp= -0.66942282 ecorr= -0.88735259
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/\222220 0.6174163
|
|
2222222202222/\ -0.4442452
|
|
222222222222200 -0.4344412
|
|
222222/2\222220 -0.2666414
|
|
222222220222202 0.1740944
|
|
2222222//2222\\ 0.1641187
|
|
2222222/\2222/\ 0.1393547
|
|
2222222022222/\ 0.1333262
|
|
222222022222220 0.1006419
|
|
2222222/\222202 -0.0965595
|
|
222222220222220 -0.0962024
|
|
222222/2\2222/\ 0.0853059
|
|
222222/2/2222\\ -0.0813861
|
|
222222200222222 -0.0765627
|
|
222222/\2222220 0.0764861
|
|
222222/\0222222 0.0544986
|
|
|
|
|
|
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 0.00123362 -0.00254195 0.88183643
|
|
Singles 0.06964390 -0.14584849 -0.31650019
|
|
Pairs 0.16092035 -0.66942283 -1.45268884
|
|
Total 1.23179787 -0.81781327 -0.88735259
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.38112621
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.32381010
|
|
One electron energy -628.03452973
|
|
Two electron energy 237.65782115
|
|
Virial quotient -0.99975872
|
|
Correlation energy -0.88735259
|
|
!RSPT2 STATE 3.1 Energy -229.268478804566
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.31953517
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.81212419
|
|
|
|
!RSPT expec <3.1|H|3.1> -229.106616789727
|
|
|
|
Correlation energy -0.89365833
|
|
!RSPT3 STATE 3.1 Energy -229.274784545573
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 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 20.08 500 610 700 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 * 126.97 14.27 14.52 14.54 15.02 14.94 18.23 6.58 28.73 0.02
|
|
REAL TIME * 137.58 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -229.274784545573
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-229.27478455 -229.35531528 -229.60116053 -229.28146737 -229.35796339 -229.60134265 -228.38112621
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|