1669 lines
70 KiB
Plaintext
1669 lines
70 KiB
Plaintext
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Working directory : /state/partition1/1195007/molpro.zGWMPwwz75/
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Global scratch directory : /state/partition1/1195007/molpro.zGWMPwwz75/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195007/molpro.zGWMPwwz75/
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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(6,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation
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memory,2000,m
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file,2,furan_sa3cas6_avtz_b2.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,9,4,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,3,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,3,0}
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{RS3,shift=0.3
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wf,36,3,0
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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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{RS3,shift=0.3,ipea=0.25
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wf,36,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,3,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * furan, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation
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64 bit serial version DATE: 11-Jan-22 TIME: 18:46:12
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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_sa3cas6_avtz_b2.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) = 0.34204325 0.07119037 -0.44113245
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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) = -228.74753614 -228.50718695 -228.46171170
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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) = -2.41592410 -2.41592410 -2.41592410
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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) = 0.70709936 0.98960366 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 0.72548633
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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 * 0.19 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: 6.39 SEC, REAL TIME: 8.56 SEC
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SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.92 SEC, REAL TIME: 5.10 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 * 28.92 28.79 0.02
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REAL TIME * 34.10 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: 6 ( 0 4 0 2 )
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Number of external orbitals: 301 ( 102 53 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: 1
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Number of CSFs: 95 (208 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 80 (192 determinants, 400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1810 ( 0 closed/active, 1500 closed/virtual, 0 active/active, 310 active/virtual )
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Total number of variables: 2402
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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 8 8 0 -228.57214493 -228.57214493 -0.00000000 0.00000022 0.00000000 0.00000000 0.91E-06 4.04
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-09)
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Final energy: -228.57214493
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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 1.00056
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3.1 2.00000 0.00000 3 1 s 1.00070
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4.1 2.00000 0.00000 1 2 s 0.38302 3 4 s -0.31184 5 2 s 0.79624
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5.1 2.00000 0.00000 1 2 s 0.32515 1 1 pz 0.30510 3 2 s 0.76499 5 2 s -0.33130
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6.1 2.00000 0.00000 1 2 s -0.60833 1 1 py -0.28004 3 2 s 0.33296 3 1 pz 0.32504
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3 1 py -0.27759 6 1 s -0.52759 6 3 s 0.28994 8 1 s 0.25104
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7.1 2.00000 0.00000 1 1 py 0.43994 3 1 pz 0.37234 5 1 pz -0.42978 6 1 s 0.41537
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8 1 s 0.43912
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8.1 2.00000 0.00000 3 1 pz 0.36966 3 1 py 0.47624 5 1 pz 0.63120 8 1 s 0.53708
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8 3 s -0.25820
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9.1 2.00000 0.00000 1 1 pz 0.53112 3 1 pz -0.29830 3 1 py 0.67444 5 1 pz -0.32827
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6 1 s -0.42039
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1.2 1.00000 0.00000 1 1 px 0.43060 5 1 px 0.72442
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2.2 1.00000 0.00000 3 1 px 0.70834 5 1 px -0.43700
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3.2 1.00000 0.00000 1 1 px 0.67250 1 4 px 0.32365 3 1 px -0.39419 3 4 px -0.26441
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5 1 px -0.51050
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4.2 1.00000 0.00000 1 4 px 0.83138 1 3 d1+ -0.38665 3 3 px 0.33565 3 4 px 0.43538
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5 4 px -0.69680 6 3 px -0.30372
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1.3 2.00000 0.00000 1 1 s 1.00095
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2.3 2.00000 0.00000 3 1 s 1.00028
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3.3 2.00000 0.00000 1 2 s 0.78918 3 2 s 0.39148 5 1 py 0.32986 6 1 s 0.30887
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6 3 s -0.28155
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4.3 2.00000 0.00000 1 1 pz 0.51595 3 2 s 0.57045 3 1 py 0.25394 5 1 py -0.44165
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8 1 s 0.39433 8 3 s -0.27678
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5.3 2.00000 0.00000 1 4 s 0.27890 1 5 s 0.31597 1 1 py 0.62911 3 5 s -0.38121
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5 1 py -0.47384 6 1 s 0.66980 6 3 s -0.44369 8 1 s -0.27115
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6.3 2.00000 0.00000 1 1 py 0.27078 1 1 pz -0.48039 3 4 s 0.33948 3 5 s 0.34219
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3 1 pz 0.64727 6 1 s 0.31132 8 1 s 0.66170 8 3 s -0.40673
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1.4 1.00000 0.00000 1 1 px 0.75264 3 1 px 0.48322
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2.4 1.00000 0.00000 1 1 px -0.69098 3 1 px 0.99131
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CI Coefficients of symmetry 1
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=============================
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2200 20 0.96649040
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2220 00 -0.12884633
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2ab0 ba -0.08159255
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2ba0 ab -0.08159255
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2200 02 -0.08040196
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2000 22 -0.07536477
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2020 20 -0.06290464
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Energy: -228.74753612
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CI Coefficients of symmetry 3
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=============================
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220b a0 0.64004423 -0.23662342
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220a b0 -0.64004423 0.23662342
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22a0 b0 -0.24112365 -0.63902815
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22b0 a0 0.24112365 0.63902815
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a220 b0 0.03375881 0.08652459
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b220 a0 -0.03375881 -0.08652459
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2a00 2b -0.01214243 0.08347721
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2b00 2a 0.01214243 -0.08347721
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200a 2b -0.06988154 0.02363575
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200b 2a 0.06988154 -0.02363575
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220a 0b 0.06932092 0.00710788
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220b 0a -0.06932092 -0.00710788
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22b0 0a -0.00978088 0.05792986
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22a0 0b 0.00978088 -0.05792986
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200a b2 0.05733197 -0.01488583
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200b a2 -0.05733197 0.01488583
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a200 2b -0.00284852 -0.05062465
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b200 2a 0.00284852 0.05062465
|
|
b2ba a0 0.05011878 -0.01982223
|
|
a2ab b0 0.05011878 -0.01982223
|
|
|
|
Energy: -228.50718693 -228.46171174
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -228.747536121541
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.78949405
|
|
One electron energy -630.15550378
|
|
Two electron energy 240.29973788
|
|
Virial ratio 1.99981661
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34204328
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.86933036
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -228.507186930165
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 227.80508169
|
|
One electron energy -624.24909344
|
|
Two electron energy 234.63367673
|
|
Virial ratio 2.00308204
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.07118804
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.18093009
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -228.461711735779
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.75933376
|
|
One electron energy -628.62615349
|
|
Two electron energy 239.05621197
|
|
Virial ratio 1.99869897
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.44113291
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.12117458
|
|
|
|
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> 0.342043280481 au = 0.869330360805 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> 0.071188037745 au = 0.180930092972 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> -0.441132908947 au = -1.121174578721 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> 0.707099356108 au = 1.797149581496 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> 0.989604176080 au = 2.515158181841 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.66688 5 1 s 0.99859
|
|
2.1 2.00000 -11.33934 1 1 s 1.00056
|
|
3.1 2.00000 -11.26683 3 1 s 1.00070
|
|
4.1 2.00000 -1.50320 1 2 s 0.38302 3 4 s -0.31184 5 2 s 0.79624
|
|
5.1 2.00000 -1.12553 1 2 s 0.32515 1 1 pz 0.30510 3 2 s 0.76499 5 2 s -0.33130
|
|
6.1 2.00000 -0.82022 1 2 s -0.60833 1 1 py -0.28004 3 2 s 0.33296 3 1 pz 0.32504
|
|
3 1 py -0.27759 6 1 s -0.52759 6 3 s 0.28994 8 1 s 0.25104
|
|
7.1 2.00000 -0.77888 1 1 py 0.43994 3 1 pz 0.37234 5 1 pz -0.42978 6 1 s 0.41537
|
|
8 1 s 0.43912
|
|
8.1 2.00000 -0.60260 3 1 pz 0.36966 3 1 py 0.47624 5 1 pz 0.63120 8 1 s 0.53708
|
|
8 3 s -0.25820
|
|
9.1 2.00000 -0.58072 1 1 pz 0.53112 3 1 pz -0.29830 3 1 py 0.67445 5 1 pz -0.32827
|
|
6 1 s -0.42039
|
|
1.2 1.97460 -0.66120 1 1 px 0.41310 5 1 px 0.72926
|
|
2.2 1.94889 -0.42234 3 1 px 0.69880 5 1 px -0.46443
|
|
3.2 0.35045 0.06123 1 1 px 0.30170 1 4 px 0.84924 1 3 d1+ -0.27850 3 1 px -0.37756
|
|
5 1 px -0.29030 5 4 px -0.59345
|
|
4.2 0.35898 0.07722 1 1 px 0.63696 1 4 px -0.27398 1 3 d1+ 0.27054 3 3 px -0.33034
|
|
3 4 px -0.48035 5 1 px -0.38063 5 4 px 0.37531 6 3 px 0.26316
|
|
1.3 2.00000 -11.33936 1 1 s 1.00095
|
|
2.3 2.00000 -11.26582 3 1 s 1.00028
|
|
3.3 2.00000 -1.04689 1 2 s 0.78918 3 2 s 0.39148 5 1 py 0.32986 6 1 s 0.30887
|
|
6 3 s -0.28155
|
|
4.3 2.00000 -0.84801 1 1 pz 0.51595 3 2 s 0.57045 3 1 py 0.25394 5 1 py -0.44165
|
|
8 1 s 0.39433 8 3 s -0.27678
|
|
5.3 2.00000 -0.65007 1 4 s 0.27890 1 5 s 0.31597 1 1 py 0.62911 3 5 s -0.38121
|
|
5 1 py -0.47384 6 1 s 0.66980 6 3 s -0.44369 8 1 s -0.27115
|
|
6.3 2.00000 -0.61513 1 1 py 0.27078 1 1 pz -0.48039 3 4 s 0.33948 3 5 s 0.34219
|
|
3 1 pz 0.64727 6 1 s 0.31132 8 1 s 0.66170 8 3 s -0.40673
|
|
1.4 1.31273 -0.26607 1 1 px 0.76082 3 1 px 0.47137
|
|
2.4 0.05435 0.24539 1 1 px -0.68196 3 1 px 0.99700
|
|
|
|
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
|
|
=============================
|
|
|
|
2200 20 0.96762304
|
|
2202 00 -0.09219551
|
|
2200 02 -0.08012345
|
|
2000 22 -0.07430706
|
|
2a0b ba -0.05972049
|
|
2b0a ab -0.05972049
|
|
22ba 00 0.05843759
|
|
22ab 00 -0.05843759
|
|
2ab0 ba -0.05522352
|
|
2ba0 ab -0.05522352
|
|
|
|
Energy: -228.74753612
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22b0 a0 0.64850390 0.21693481
|
|
22a0 b0 -0.64850390 -0.21693481
|
|
220a b0 0.21941772 -0.64125533
|
|
220b a0 -0.21941772 0.64125533
|
|
a202 b0 -0.02099793 0.08621993
|
|
b202 a0 0.02099793 -0.08621993
|
|
2a00 2b -0.01106998 0.08571698
|
|
2b00 2a 0.01106998 -0.08571698
|
|
20b0 2a 0.06795115 0.00957853
|
|
20a0 2b -0.06795115 -0.00957853
|
|
220b 0a 0.03394837 0.05828207
|
|
220a 0b -0.03394837 -0.05828207
|
|
20a0 b2 0.05595323 0.01626791
|
|
20b0 a2 -0.05595323 -0.01626791
|
|
22a0 0b 0.05088511 -0.03409380
|
|
22b0 0a -0.05088511 0.03409380
|
|
200b 2a -0.02603030 0.05023256
|
|
200a 2b 0.02603030 -0.05023256
|
|
|
|
Energy: -228.50718693 -228.46171174
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1797.84 500 700 610 900 950 970 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 * 36.10 7.17 28.79 0.02
|
|
REAL TIME * 41.90 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 8466 conf 28630 CSFs
|
|
N-2 el internal: 5585 conf 29090 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 301 ( 102 53 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.66 sec, npass= 1 Memory used: 3.91 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.74753612
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-05
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28630
|
|
|
|
Number of internal configurations: 5387
|
|
Number of singly external configurations: 1636814
|
|
Number of doubly external configurations: 2920620
|
|
Total number of contracted configurations: 4562821
|
|
Total number of uncontracted configurations: 353102906
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30305286
|
|
Zeroth-order valence energy: -18.40517886
|
|
Zeroth-order total energy: -123.60000194
|
|
First-order energy: -105.14753418
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2504614 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 416004 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 1.05397841 -0.01619352 -228.76372964 -0.01619352 -0.79372147 0.54D-01 0.16D+00 4.40
|
|
2 1 1 1.21064694 -0.84129506 -229.58883118 -0.82510154 0.00436005 0.25D-03 0.25D-03 6.13
|
|
3 1 1 1.20359283 -0.84021791 -229.58775404 0.00107715 -0.00053647 0.23D-05 0.12D-05 7.85
|
|
4 1 1 1.20392672 -0.84032433 -229.58786045 -0.00010642 0.00003617 0.20D-07 0.15D-07 9.58
|
|
5 1 1 1.20390799 -0.84031876 -229.58785488 0.00000557 -0.00000392 0.28D-09 0.13D-09 11.30
|
|
6 1 1 1.20390965 -0.84031926 -229.58785538 -0.00000050 0.00000033 0.30D-11 0.23D-11 13.01
|
|
7 1 1 1.20390952 -0.84031922 -229.58785534 0.00000004 -0.00000004 0.52D-13 0.24D-13 14.73
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20390952 -0.77914636 -229.52668249
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00194925 0.00087008
|
|
Space S -0.12160716 0.04958057
|
|
Space P -0.65558996 0.15345887
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 8.5% 5.1%
|
|
P 0.3% 52.0% 3.1%
|
|
|
|
Initialization: 26.7%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 14.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00087008 gnorms= 0.04958057 gnormp= 0.15345887 gnorm= 1.20390952
|
|
ecorri= -0.00194925 ecorrs= -0.12160716 ecorrp= -0.65558996 ecorr= -0.84031922
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222200222220 0.9676231
|
|
2222222/0\2222/\ 0.0983777
|
|
2222222202222200 -0.0921953
|
|
22222222/\222200 -0.0826420
|
|
2222222/\02222/\ 0.0821223
|
|
2222222200222202 -0.0801237
|
|
2222222000222222 -0.0743063
|
|
222222/20/2222\\ 0.0544711
|
|
|
|
|
|
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 0.00087008 -0.00194925 0.83611465
|
|
Singles 0.04958057 -0.12160716 -0.26230973
|
|
Pairs 0.15345887 -0.65558996 -1.41412414
|
|
Total 1.20390952 -0.77914637 -0.84031922
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.74753612
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.08446553
|
|
One electron energy -629.19861795
|
|
Two electron energy 238.50253283
|
|
Virial quotient -1.00219740
|
|
Correlation energy -0.84031922
|
|
!RSPT2 STATE 1.1 Energy -229.587855341886
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.30174376
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.76690590
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.456175704304
|
|
|
|
Correlation energy -0.85313795
|
|
!RSPT3 STATE 1.1 Energy -229.600674073552
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1797.84 500 700 610 900 950 970 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 * 94.05 57.96 7.17 28.79 0.02
|
|
REAL TIME * 101.36 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: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 64 conf 80 CSFs
|
|
N elec internal: 6296 conf 12720 CSFs
|
|
N-1 el internal: 8246 conf 28230 CSFs
|
|
N-2 el internal: 4829 conf 27809 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: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 301 ( 102 53 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.50718693
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.67D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28230
|
|
|
|
Number of internal configurations: 5264
|
|
Number of singly external configurations: 1616158
|
|
Number of doubly external configurations: 2920620
|
|
Total number of contracted configurations: 4542042
|
|
Total number of uncontracted configurations: 337226025
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30305286
|
|
Zeroth-order valence energy: -21.60355046
|
|
Zeroth-order total energy: -126.79837355
|
|
First-order energy: -101.70881338
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 413736 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 1.06092651 -0.01827795 -228.52546488 -0.01827795 -0.75126118 0.61D-01 0.14D+00 0.69
|
|
2 1 1 1.20506909 -0.82690444 -229.33409137 -0.80862649 -0.00123318 0.12D-03 0.14D-03 2.39
|
|
3 1 1 1.21101705 -0.82931960 -229.33650653 -0.00241515 -0.00019299 0.10D-05 0.44D-06 4.10
|
|
4 1 1 1.21130231 -0.82940756 -229.33659449 -0.00008796 -0.00000726 0.14D-07 0.52D-08 5.83
|
|
5 1 1 1.21131605 -0.82941169 -229.33659862 -0.00000413 -0.00000109 0.33D-09 0.71D-10 7.54
|
|
6 1 1 1.21131718 -0.82941203 -229.33659896 -0.00000034 -0.00000009 0.64D-11 0.17D-11 9.24
|
|
7 1 1 1.21131728 -0.82941206 -229.33659899 -0.00000003 -0.00000001 0.18D-12 0.36D-13 10.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21131728 -0.76601688 -229.27320381
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00352037 0.00163868
|
|
Space S -0.13818712 0.06196130
|
|
Space P -0.62430939 0.14771731
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 11.3% 6.9%
|
|
P 0.4% 69.6% 4.1%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 10.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00163868 gnorms= 0.06196130 gnormp= 0.14771731 gnorm= 1.21131728
|
|
ecorri= -0.00352037 ecorrs= -0.13818712 ecorrp= -0.62430939 ecorr= -0.82941206
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/02222\0 0.9171226
|
|
222222220/2222\0 -0.3103047
|
|
22222220/022222\ 0.0960975
|
|
22222220/02222\2 -0.0791298
|
|
22222222/022220\ -0.0719624
|
|
222222/2\/2222\0 0.0704495
|
|
222222/2202222\0 -0.0651280
|
|
22222220/22222\0 -0.0563770
|
|
2222222/\/22220\ -0.0521225
|
|
2222222/\/2222\0 0.0520800
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00163868 -0.00352037 0.82178861
|
|
Singles 0.06196130 -0.13818712 -0.29924684
|
|
Pairs 0.14771731 -0.62430936 -1.35195383
|
|
Total 1.21131728 -0.76601685 -0.82941206
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.50718693
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.64819835
|
|
One electron energy -624.57476745
|
|
Two electron energy 234.12993868
|
|
Virial quotient -1.00301074
|
|
Correlation energy -0.82941206
|
|
!RSPT2 STATE 1.3 Energy -229.336598990547
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.16679026
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.42391079
|
|
|
|
!RSPT expec <1.3|H|1.3> -229.201055115309
|
|
|
|
Correlation energy -0.84049453
|
|
!RSPT3 STATE 1.3 Energy -229.347681458870
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1797.84 500 700 610 900 950 970 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 * 146.68 52.62 57.96 7.17 28.79 0.02
|
|
REAL TIME * 155.17 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: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 64 conf 80 CSFs
|
|
N elec internal: 6296 conf 12720 CSFs
|
|
N-1 el internal: 8246 conf 28230 CSFs
|
|
N-2 el internal: 4829 conf 27809 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: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 301 ( 102 53 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -228.46171174
|
|
1 -228.50718693
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-04
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28230
|
|
|
|
Number of internal configurations: 5264
|
|
Number of singly external configurations: 1616158
|
|
Number of doubly external configurations: 2920620
|
|
Total number of contracted configurations: 4542042
|
|
Total number of uncontracted configurations: 337226025
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30305286
|
|
Zeroth-order valence energy: -18.79119765
|
|
Zeroth-order total energy: -123.98602073
|
|
First-order energy: -104.47569101
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 413736 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 1.08539125 -0.02561738 -228.48732911 -0.02561738 -0.83401376 0.85D-01 0.16D+00 1.02
|
|
2 1 2 1.24900387 -0.90504668 -229.36675842 -0.87942931 0.00111579 0.98D-04 0.19D-03 2.74
|
|
3 1 2 1.24602467 -0.90471159 -229.36642333 0.00033509 -0.00041002 0.22D-05 0.37D-06 4.44
|
|
4 1 2 1.24612241 -0.90474434 -229.36645608 -0.00003275 0.00000992 0.62D-08 0.19D-07 6.15
|
|
5 1 2 1.24612195 -0.90474423 -229.36645596 0.00000011 -0.00000289 0.51D-09 0.52D-10 7.85
|
|
6 1 2 1.24612229 -0.90474433 -229.36645606 -0.00000010 0.00000011 0.13D-11 0.76D-11 9.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.24612229 -0.83090764 -229.29261938
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00323507 0.00161698
|
|
Space S -0.16157974 0.08364393
|
|
Space P -0.66609283 0.16086139
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.9%
|
|
S 11.0% 6.5%
|
|
P 0.3% 66.2% 4.0%
|
|
|
|
Initialization: 2.2%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 9.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00161698 gnorms= 0.08364393 gnormp= 0.16086139 gnorm= 1.24612229
|
|
ecorri= -0.00323507 ecorrs= -0.16157974 ecorrp= -0.66609283 ecorr= -0.90474433
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220/2222\0 0.9068720
|
|
22222222/02222\0 0.3067922
|
|
222222/2022222\0 -0.1219339
|
|
2222222/0022222\ -0.1212222
|
|
222222220/22220\ 0.0824231
|
|
222222/2/\2222\0 -0.0807109
|
|
222222200/22222\ 0.0710395
|
|
222222/20022222\ 0.0696408
|
|
2222222//\2222\0 0.0651517
|
|
222222200/2222\2 -0.0609256
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
22222222002222\0 5.2 0.0612064
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00161698 -0.00323507 0.89769919
|
|
Singles 0.08364393 -0.16157973 -0.35187629
|
|
Pairs 0.16086139 -0.66609280 -1.45056722
|
|
Total 1.24612229 -0.83090760 -0.90474433
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.46171174
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.12579725
|
|
One electron energy -627.77899355
|
|
Two electron energy 237.30430771
|
|
Virial quotient -1.00105033
|
|
Correlation energy -0.90474433
|
|
!RSPT2 STATE 2.3 Energy -229.366456064212
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.53065546
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.34870332
|
|
|
|
!RSPT expec <2.3|H|2.3> -229.177808566215
|
|
|
|
Correlation energy -0.89234421
|
|
!RSPT3 STATE 2.3 Energy -229.354055946783
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1797.84 500 700 610 900 950 970 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 * 197.84 51.16 52.62 57.96 7.17 28.79 0.02
|
|
REAL TIME * 207.39 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 8466 conf 28630 CSFs
|
|
N-2 el internal: 5585 conf 29090 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 301 ( 102 53 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 -228.74753612
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-05
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28630
|
|
|
|
Number of internal configurations: 5387
|
|
Number of singly external configurations: 1636814
|
|
Number of doubly external configurations: 2920620
|
|
Total number of contracted configurations: 4562821
|
|
Total number of uncontracted configurations: 353102906
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.26D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30305286
|
|
Zeroth-order valence energy: -11.96714354
|
|
Zeroth-order total energy: -117.16196663
|
|
First-order energy: -111.58556950
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2504614 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 416004 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.05106686 -0.01532006 -228.76285618 -0.01532006 -0.79047627 0.51D-01 0.16D+00 0.67
|
|
2 1 1 1.20776394 -0.83768838 -229.58522450 -0.82236832 0.00409142 0.19D-03 0.24D-03 2.40
|
|
3 1 1 1.20084782 -0.83658154 -229.58411766 0.00110684 -0.00049837 0.17D-05 0.96D-06 4.12
|
|
4 1 1 1.20115555 -0.83667910 -229.58421522 -0.00009756 0.00003187 0.11D-07 0.12D-07 5.85
|
|
5 1 1 1.20113984 -0.83667442 -229.58421055 0.00000468 -0.00000341 0.17D-09 0.85D-10 7.58
|
|
6 1 1 1.20114110 -0.83667480 -229.58421092 -0.00000038 0.00000027 0.15D-11 0.15D-11 9.30
|
|
7 1 1 1.20114101 -0.83667477 -229.58421090 0.00000003 -0.00000003 0.28D-13 0.14D-13 11.01
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20114101 -0.77633247 -229.52386859
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00192341 0.00084459
|
|
Space S -0.11947381 0.04727972
|
|
Space P -0.65493525 0.15301670
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 11.3% 6.9%
|
|
P 0.3% 69.7% 4.0%
|
|
|
|
Initialization: 2.1%
|
|
Other: 3.0%
|
|
|
|
Total CPU: 11.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00084459 gnorms= 0.04727972 gnormp= 0.15301670 gnorm= 1.20114101
|
|
ecorri= -0.00192341 ecorrs= -0.11947381 ecorrp= -0.65493525 ecorr= -0.83667477
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222200222220 0.9676231
|
|
2222222/0\2222/\ 0.0983777
|
|
2222222202222200 -0.0921953
|
|
22222222/\222200 -0.0826420
|
|
2222222/\02222/\ 0.0821223
|
|
2222222200222202 -0.0801237
|
|
2222222000222222 -0.0743063
|
|
222222/20/2222\\ 0.0544711
|
|
|
|
|
|
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 0.00084459 -0.00192341 0.83252894
|
|
Singles 0.04727972 -0.11947381 -0.25752039
|
|
Pairs 0.15301670 -0.65493525 -1.41168333
|
|
Total 1.20114101 -0.77633247 -0.83667477
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.74753612
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.11715183
|
|
One electron energy -629.29635638
|
|
Two electron energy 238.60391571
|
|
Virial quotient -1.00203852
|
|
Correlation energy -0.83667477
|
|
!RSPT2 STATE 1.1 Energy -229.584210896016
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.30739591
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.78127130
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.457666116520
|
|
|
|
Correlation energy -0.85296627
|
|
!RSPT3 STATE 1.1 Energy -229.600502389717
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1797.84 500 700 610 900 950 970 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 * 252.11 54.27 51.16 52.62 57.96 7.17 28.79 0.02
|
|
REAL TIME * 262.89 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: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 64 conf 80 CSFs
|
|
N elec internal: 6296 conf 12720 CSFs
|
|
N-1 el internal: 8246 conf 28230 CSFs
|
|
N-2 el internal: 4829 conf 27809 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: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 301 ( 102 53 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.50718693
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.67D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28230
|
|
|
|
Number of internal configurations: 5264
|
|
Number of singly external configurations: 1616158
|
|
Number of doubly external configurations: 2920620
|
|
Total number of contracted configurations: 4542042
|
|
Total number of uncontracted configurations: 337226025
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30305286
|
|
Zeroth-order valence energy: -15.41672471
|
|
Zeroth-order total energy: -120.61154780
|
|
First-order energy: -107.89563913
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 413736 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 1.05237177 -0.01571153 -228.52289846 -0.01571153 -0.74144272 0.52D-01 0.14D+00 0.70
|
|
2 1 1 1.19372927 -0.81340600 -229.32059293 -0.79769447 -0.00106838 0.74D-04 0.13D-03 2.41
|
|
3 1 1 1.19947121 -0.81569692 -229.32288385 -0.00229092 -0.00015463 0.34D-06 0.31D-06 4.13
|
|
4 1 1 1.19972520 -0.81577472 -229.32296165 -0.00007780 -0.00000500 0.22D-08 0.19D-08 5.83
|
|
5 1 1 1.19973559 -0.81577783 -229.32296477 -0.00000311 -0.00000063 0.22D-10 0.13D-10 7.54
|
|
6 1 1 1.19973626 -0.81577804 -229.32296497 -0.00000020 -0.00000004 0.19D-12 0.15D-12 9.24
|
|
7 1 1 1.19973630 -0.81577805 -229.32296498 -0.00000001 -0.00000000 0.24D-14 0.13D-14 10.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19973630 -0.75585716 -229.26304409
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00335830 0.00147958
|
|
Space S -0.13100583 0.05304927
|
|
Space P -0.62149302 0.14520746
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 11.2% 6.9%
|
|
P 0.4% 69.5% 3.9%
|
|
|
|
Initialization: 1.9%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 10.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00147958 gnorms= 0.05304927 gnormp= 0.14520746 gnorm= 1.19973630
|
|
ecorri= -0.00335830 ecorrs= -0.13100583 ecorrp= -0.62149302 ecorr= -0.81577805
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/02222\0 0.9171226
|
|
222222220/2222\0 -0.3103047
|
|
22222220/022222\ 0.0960975
|
|
22222220/02222\2 -0.0791298
|
|
22222222/022220\ -0.0719624
|
|
222222/2\/2222\0 0.0704495
|
|
222222/2202222\0 -0.0651280
|
|
22222220/22222\0 -0.0563770
|
|
2222222/\/22220\ -0.0521225
|
|
2222222/\/2222\0 0.0520800
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00147958 -0.00335830 0.80852895
|
|
Singles 0.05304927 -0.13100583 -0.28278275
|
|
Pairs 0.14520746 -0.62149299 -1.34152424
|
|
Total 1.19973630 -0.75585713 -0.81577805
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.50718693
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.60502849
|
|
One electron energy -624.48300904
|
|
Two electron energy 234.05181428
|
|
Virial quotient -1.00314051
|
|
Correlation energy -0.81577805
|
|
!RSPT2 STATE 1.3 Energy -229.322964977324
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.10971179
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.27884128
|
|
|
|
!RSPT expec <1.3|H|1.3> -229.205279652806
|
|
|
|
Correlation energy -0.83752718
|
|
!RSPT3 STATE 1.3 Energy -229.344714114177
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1797.84 500 700 610 900 950 970 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 * 304.66 52.55 54.27 51.16 52.62 57.96 7.17 28.79 0.02
|
|
REAL TIME * 316.62 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: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 64 conf 80 CSFs
|
|
N elec internal: 6296 conf 12720 CSFs
|
|
N-1 el internal: 8246 conf 28230 CSFs
|
|
N-2 el internal: 4829 conf 27809 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: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 301 ( 102 53 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -228.46171174
|
|
1 -228.50718693
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-04
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28230
|
|
|
|
Number of internal configurations: 5264
|
|
Number of singly external configurations: 1616158
|
|
Number of doubly external configurations: 2920620
|
|
Total number of contracted configurations: 4542042
|
|
Total number of uncontracted configurations: 337226025
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30305286
|
|
Zeroth-order valence energy: -12.60525974
|
|
Zeroth-order total energy: -117.80008282
|
|
First-order energy: -110.66162892
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 413736 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 1.06640442 -0.01992133 -228.48163306 -0.01992133 -0.81584435 0.66D-01 0.16D+00 1.02
|
|
2 1 2 1.22663750 -0.88056324 -229.34227498 -0.86064192 0.00088369 0.57D-04 0.13D-03 2.76
|
|
3 1 2 1.22380021 -0.88016134 -229.34187308 0.00040190 -0.00031993 0.93D-06 0.19D-06 4.47
|
|
4 1 2 1.22388117 -0.88018774 -229.34189948 -0.00002640 0.00000638 0.18D-08 0.60D-08 6.18
|
|
5 1 2 1.22387973 -0.88018731 -229.34189904 0.00000043 -0.00000172 0.80D-10 0.14D-10 7.88
|
|
6 1 2 1.22387996 -0.88018738 -229.34189911 -0.00000007 0.00000005 0.21D-12 0.71D-12 9.58
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.22387996 -0.81302339 -229.27473512
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00301024 0.00138433
|
|
Space S -0.14885445 0.06548622
|
|
Space P -0.66115870 0.15700941
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.9%
|
|
S 10.8% 6.5%
|
|
P 0.4% 66.5% 3.9%
|
|
|
|
Initialization: 2.2%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 9.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00138433 gnorms= 0.06548622 gnormp= 0.15700941 gnorm= 1.22387996
|
|
ecorri= -0.00301024 ecorrs= -0.14885445 ecorrp= -0.66115870 ecorr= -0.88018738
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220/2222\0 0.9068720
|
|
22222222/02222\0 0.3067922
|
|
222222/2022222\0 -0.1219339
|
|
2222222/0022222\ -0.1212222
|
|
222222220/22220\ 0.0824231
|
|
222222/2/\2222\0 -0.0807109
|
|
222222200/22222\ 0.0710395
|
|
222222/20022222\ 0.0696408
|
|
2222222//\2222\0 0.0651517
|
|
222222200/2222\2 -0.0609256
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00138433 -0.00301024 0.87366954
|
|
Singles 0.06548622 -0.14885445 -0.32230269
|
|
Pairs 0.15700941 -0.66115869 -1.43155423
|
|
Total 1.22387996 -0.81302337 -0.88018738
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.46171174
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.16280882
|
|
One electron energy -627.93428123
|
|
Two electron energy 237.48415234
|
|
Virial quotient -1.00078150
|
|
Correlation energy -0.88018738
|
|
!RSPT2 STATE 2.3 Energy -229.341899112530
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.47271921
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.20145369
|
|
|
|
!RSPT expec <2.3|H|2.3> -229.188079467461
|
|
|
|
Correlation energy -0.88898690
|
|
!RSPT3 STATE 2.3 Energy -229.350698636385
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1797.84 500 700 610 900 950 970 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 * 355.93 51.27 52.55 54.27 51.16 52.62 57.96 7.17 28.79 0.02
|
|
REAL TIME * 368.95 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -229.350698636385
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-229.35069864 -229.34471411 -229.60050239 -229.35405595 -229.34768146 -229.60067407 -228.46171174
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|