1674 lines
71 KiB
Plaintext
1674 lines
71 KiB
Plaintext
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Working directory : /state/partition1/1195006/molpro.JtIHOIw6Y3/
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Global scratch directory : /state/partition1/1195006/molpro.JtIHOIw6Y3/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195006/molpro.JtIHOIw6Y3/
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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(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including 3s and 3pz
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memory,2000,m
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file,2,furan_sa3cas7_avtz_a2.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,11,3,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,4,0
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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,36,4,0}
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{RS3,shift=0.3
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wf,36,4,0
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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,36,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,4,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * furan, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including 3s an
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64 bit serial version DATE: 11-Jan-22 TIME: 18:16:27
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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_sa3cas7_avtz_a2.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) = 0.41870468 -0.52537530 -0.59225529
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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) = -228.74629443 -228.55313375 -228.53046362
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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) = -2.40734862 -2.40734862 -2.40734862
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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) = -0.00000000 -0.00000000 4.39413375
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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 * 0.12 0.01
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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: 6.52 SEC, REAL TIME: 8.59 SEC
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SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.94 SEC, REAL TIME: 5.15 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 * 29.10 28.98 0.01
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REAL TIME * 34.28 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: 7 ( 2 3 0 2 )
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Number of external orbitals: 300 ( 100 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: 1
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Number of CSFs: 142 (321 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4
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Number of states: 2
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Number of CSFs: 112 (296 determinants, 1225 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: 1960 ( 18 closed/active, 1482 closed/virtual, 0 active/active, 460 active/virtual )
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Total number of variables: 2873
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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 8 0 -228.60996393 -228.60996393 -0.00000000 0.00000081 0.00000000 0.00000000 0.50E-05 4.91
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.75E-10)
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Final energy: -228.60996393
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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 0.99861
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2.1 2.00000 0.00000 1 1 s 1.00053
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3.1 2.00000 0.00000 3 1 s 1.00066
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4.1 2.00000 0.00000 1 2 s 0.38529 3 4 s -0.30893 5 2 s 0.79476
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5.1 2.00000 0.00000 1 2 s 0.32235 1 1 pz 0.30725 3 2 s 0.76654 5 2 s -0.33473
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6.1 2.00000 0.00000 1 2 s -0.61340 1 1 py -0.27949 3 2 s 0.33534 3 1 pz 0.33158
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3 1 py -0.28706 6 1 s -0.51865 6 3 s 0.28273
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7.1 2.00000 0.00000 1 1 py 0.44501 3 1 pz 0.37574 5 1 pz -0.42766 6 1 s 0.41638
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8 1 s 0.43675
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8.1 2.00000 0.00000 3 1 pz 0.36272 3 1 py 0.50505 5 1 pz 0.62118 8 1 s 0.54275
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8 3 s -0.26745
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9.1 2.00000 0.00000 1 1 pz 0.54021 3 1 pz -0.30792 3 1 py 0.65432 5 1 pz -0.35731
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6 1 s -0.42265
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10.1 1.00000 0.00000 1 4 s 0.82420 1 5 s 1.21137 1 3 py 0.49701 1 4 py 0.39520
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3 4 s 0.57922 3 5 s 0.88511 3 3 pz 0.38987 3 3 py 0.25182
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3 4 pz 0.34064 3 4 py 0.26237 5 5 s 0.26943 6 3 s -1.17821
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6 4 s -1.19987 8 3 s -0.91802 8 4 s -1.02634
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11.1 1.00000 0.00000 1 4 s -0.39250 1 5 s -2.36785 1 3 pz -0.50753 1 3 py 0.59547
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1 4 pz -1.02987 1 4 py 1.70324 3 4 s 0.30868 3 5 s 2.19527
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3 3 pz -0.56081 3 4 pz -1.51014 3 4 py -1.04037 5 5 s 0.95661
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6 3 s -0.93373 6 4 s -2.91731 8 3 s 0.47169 8 4 s 2.84379
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1.2 1.00000 0.00000 1 1 px 0.36296 5 1 px 0.80923
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2.2 1.00000 0.00000 1 1 px 0.31799 3 1 px 0.73591 5 1 px -0.28567
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3.2 1.00000 0.00000 1 1 px 0.91856 3 1 px -0.54412 5 1 px -0.57662
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1.3 2.00000 0.00000 1 1 s 1.00091
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2.3 2.00000 0.00000 3 1 s 1.00025
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3.3 2.00000 0.00000 1 2 s 0.79216 3 2 s 0.39675 5 1 py 0.32760 6 1 s 0.30316
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6 3 s -0.27507
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4.3 2.00000 0.00000 1 1 pz 0.52099 3 2 s 0.57030 3 1 py 0.25334 5 1 py -0.44683
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8 1 s 0.38512 8 3 s -0.26846
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5.3 2.00000 0.00000 1 4 s 0.28889 1 5 s 0.29917 1 1 py 0.63933 3 5 s -0.35996
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5 1 py -0.47028 6 1 s 0.67246 6 3 s -0.44364 8 1 s -0.26446
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6.3 2.00000 0.00000 1 1 py 0.26804 1 1 pz -0.47899 3 4 s 0.35665 3 5 s 0.33374
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3 1 pz 0.65388 6 1 s 0.30293 8 1 s 0.66549 8 3 s -0.42464
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1.4 1.00000 0.00000 1 1 px 0.79598 3 1 px 0.45490
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2.4 1.00000 0.00000 1 1 px -0.67041 3 1 px 1.06456
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CI Coefficients of symmetry 1
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=============================
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00 220 20 0.96142952
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00 222 00 -0.13945928
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00 2ba ab -0.09319425
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00 2ab ba -0.09319425
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00 200 22 -0.08510575
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00 220 02 -0.07514776
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00 202 20 -0.06119161
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00 220 ab 0.05066305
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00 220 ba -0.05066305
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Energy: -228.74629451
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CI Coefficients of symmetry 4
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=============================
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b0 220 a0 0.68493822 0.01471712
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a0 220 b0 -0.68493822 -0.01471712
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0b 220 a0 -0.01466113 0.68441239
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0a 220 b0 0.01466113 -0.68441239
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0a 200 2b -0.00031963 -0.06985694
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0b 200 2a 0.00031963 0.06985694
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|
a0 200 2b -0.06956731 -0.00381289
|
|
b0 200 2a 0.06956731 0.00381289
|
|
a0 200 b2 0.06706888 0.00375922
|
|
b0 200 a2 -0.06706888 -0.00375922
|
|
0a 200 b2 0.00057745 0.06702241
|
|
0b 200 a2 -0.00057745 -0.06702241
|
|
0a b2b a0 0.00113439 0.05721035
|
|
0b a2a b0 0.00113439 0.05721035
|
|
b0 a2a b0 0.05635004 0.00421894
|
|
a0 b2b a0 0.05635004 0.00421894
|
|
0a 202 b0 -0.00632528 0.05308401
|
|
0b 202 a0 0.00632528 -0.05308401
|
|
a0 202 b0 0.05305828 -0.00484817
|
|
b0 202 a0 -0.05305828 0.00484817
|
|
|
|
Energy: -228.55313371 -228.53046358
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -228.746294511518
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.20992797
|
|
One electron energy -631.11405367
|
|
Two electron energy 241.25952938
|
|
Virial ratio 1.99797725
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.41870601
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.06417482
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -228.553133707780
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 227.98607886
|
|
One electron energy -624.13791632
|
|
Two electron energy 234.47655283
|
|
Virial ratio 2.00248723
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.52537853
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.33529157
|
|
|
|
Results for state 2.4
|
|
=====================
|
|
!MCSCF STATE 2.4 Energy -228.530463581042
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 227.95810065
|
|
One electron energy -623.51035112
|
|
Two electron energy 233.87165776
|
|
Virial ratio 2.00251083
|
|
|
|
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.59225533
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.50526431
|
|
|
|
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> 0.418706009724 au = 1.064174820195 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.525378533159 au = -1.335291572306 Debye
|
|
!MCSCF expec <2.4|DMZ|2.4> -0.592255332374 au = -1.505264307655 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.70945 5 1 s 0.99861
|
|
2.1 2.00000 -11.38252 1 1 s 1.00053
|
|
3.1 2.00000 -11.31046 3 1 s 1.00066
|
|
4.1 2.00000 -1.54419 1 2 s 0.38529 3 4 s -0.30893 5 2 s 0.79476
|
|
5.1 2.00000 -1.16909 1 2 s 0.32235 1 1 pz 0.30725 3 2 s 0.76654 5 2 s -0.33473
|
|
6.1 2.00000 -0.85930 1 2 s -0.61340 1 1 py -0.27949 3 2 s 0.33534 3 1 pz 0.33158
|
|
3 1 py -0.28706 6 1 s -0.51865 6 3 s 0.28273
|
|
7.1 2.00000 -0.81779 1 1 py 0.44501 3 1 pz 0.37574 5 1 pz -0.42766 6 1 s 0.41638
|
|
8 1 s 0.43675
|
|
8.1 2.00000 -0.64145 3 1 pz 0.36272 3 1 py 0.50505 5 1 pz 0.62118 8 1 s 0.54275
|
|
8 3 s -0.26745
|
|
9.1 2.00000 -0.62168 1 1 pz 0.54021 3 1 pz -0.30792 3 1 py 0.65432 5 1 pz -0.35731
|
|
6 1 s -0.42265
|
|
10.1 0.33354 0.00424 1 4 s 0.81758 1 5 s 1.17194 1 3 py 0.50681 1 4 py 0.42339
|
|
3 4 s 0.58426 3 5 s 0.92139 3 3 pz 0.38052 3 3 py 0.25089
|
|
3 4 pz 0.31556 5 5 s 0.28525 6 3 s -1.19353 6 4 s -1.24807
|
|
8 3 s -0.91007 8 4 s -0.97905
|
|
11.1 0.33313 0.02071 1 4 s -0.40611 1 5 s -2.38761 1 3 pz -0.50555 1 3 py 0.58715
|
|
1 4 pz -1.02601 1 4 py 1.69646 3 4 s 0.29904 3 5 s 2.18030
|
|
3 3 pz -0.56720 3 4 pz -1.51558 3 4 py -1.04457 5 5 s 0.95201
|
|
6 3 s -0.91407 6 4 s -2.89702 8 3 s 0.48685 8 4 s 2.86042
|
|
1.2 1.97723 -0.70131 1 1 px 0.41121 5 1 px 0.73246
|
|
2.2 1.93988 -0.45819 3 1 px 0.70508 5 1 px -0.46516
|
|
3.2 0.06094 0.12925 1 1 px 0.92348 3 1 px -0.54572 5 1 px -0.56222
|
|
1.3 2.00000 -11.38255 1 1 s 1.00091
|
|
2.3 2.00000 -11.30944 3 1 s 1.00025
|
|
3.3 2.00000 -1.08833 1 2 s 0.79216 3 2 s 0.39675 5 1 py 0.32760 6 1 s 0.30316
|
|
6 3 s -0.27507
|
|
4.3 2.00000 -0.88815 1 1 pz 0.52099 3 2 s 0.57030 3 1 py 0.25334 5 1 py -0.44683
|
|
8 1 s 0.38512 8 3 s -0.26846
|
|
5.3 2.00000 -0.68807 1 4 s 0.28889 1 5 s 0.29917 1 1 py 0.63933 3 5 s -0.35996
|
|
5 1 py -0.47028 6 1 s 0.67246 6 3 s -0.44364 8 1 s -0.26446
|
|
6.3 2.00000 -0.65442 1 1 py 0.26804 1 1 pz -0.47899 3 4 s 0.35665 3 5 s 0.33373
|
|
3 1 pz 0.65388 6 1 s 0.30293 8 1 s 0.66549 8 3 s -0.42464
|
|
1.4 1.30417 -0.30076 1 1 px 0.78230 3 1 px 0.47627
|
|
2.4 0.05111 0.22310 1 1 px -0.68631 3 1 px 1.05517
|
|
|
|
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
|
|
=============================
|
|
|
|
00 220 20 0.96355913
|
|
00 222 00 -0.13945928
|
|
00 2ba ab -0.08748470
|
|
00 2ab ba -0.08748470
|
|
00 200 22 -0.07738638
|
|
00 220 02 -0.07678452
|
|
00 202 20 -0.06698075
|
|
|
|
Energy: -228.74629451
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
a0 220 b0 -0.68329597 -0.02604631
|
|
b0 220 a0 0.68329597 0.02604631
|
|
0b 220 a0 -0.02593108 0.68267552
|
|
0a 220 b0 0.02593108 -0.68267552
|
|
0a 200 2b 0.00052415 -0.07391730
|
|
0b 200 2a -0.00052415 0.07391730
|
|
a0 200 2b -0.07353829 -0.00565505
|
|
b0 200 2a 0.07353829 0.00565505
|
|
0b a2a b0 -0.00161636 0.06380576
|
|
0a b2b a0 -0.00161636 0.06380576
|
|
b0 a2a b0 0.06305955 0.00346238
|
|
a0 b2b a0 0.06305955 0.00346238
|
|
b0 200 a2 -0.06002069 -0.00469832
|
|
a0 200 b2 0.06002069 0.00469832
|
|
0b 200 a2 0.00016483 -0.05994694
|
|
0a 200 b2 -0.00016483 0.05994694
|
|
0b 202 a0 0.00667587 -0.05799755
|
|
0a 202 b0 -0.00667587 0.05799755
|
|
a0 202 b0 0.05758870 -0.00295962
|
|
b0 202 a0 -0.05758870 0.00295962
|
|
|
|
Energy: -228.55313371 -228.53046358
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1805.42 500 700 610 900 950 970 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 * 37.67 8.57 28.98 0.01
|
|
REAL TIME * 43.49 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 109 conf 142 CSFs
|
|
N elec internal: 23922 conf 61740 CSFs
|
|
N-1 el internal: 21051 conf 84230 CSFs
|
|
N-2 el internal: 8296 conf 45606 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 2 3 0 2 )
|
|
Number of external orbitals: 300 ( 100 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.58 sec, npass= 1 Memory used: 4.40 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.74629451
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-03
|
|
Number of N-2 electron functions: 287
|
|
Number of N-1 electron functions: 84230
|
|
|
|
Number of internal configurations: 15828
|
|
Number of singly external configurations: 5732828
|
|
Number of doubly external configurations: 3287849
|
|
Total number of contracted configurations: 9036505
|
|
Total number of uncontracted configurations: 554814382
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30330961
|
|
Zeroth-order valence energy: -17.80188414
|
|
Zeroth-order total energy: -122.99696397
|
|
First-order energy: -105.74933054
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 8086574 words, CPU-Time: 0.18 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 924301 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 1.06393841 -0.01918152 -228.76547603 -0.01918152 -0.80622192 0.64D-01 0.16D+00 6.91
|
|
2 1 1 1.21612312 -0.84135914 -229.58765365 -0.82217761 0.00669260 0.85D-03 0.80D-03 13.15
|
|
3 1 1 1.20334823 -0.84055315 -229.58684767 0.00080598 -0.00152551 0.23D-04 0.13D-04 19.43
|
|
4 1 1 1.20432679 -0.84089719 -229.58719170 -0.00034403 0.00018697 0.72D-06 0.36D-06 25.64
|
|
5 1 1 1.20422345 -0.84086745 -229.58716197 0.00002973 -0.00002929 0.24D-07 0.12D-07 31.88
|
|
6 1 1 1.20423892 -0.84087215 -229.58716666 -0.00000470 0.00000452 0.84D-09 0.39D-09 38.09
|
|
7 1 1 1.20423644 -0.84087140 -229.58716591 0.00000075 -0.00000075 0.30D-10 0.14D-10 44.31
|
|
8 1 1 1.20423687 -0.84087153 -229.58716604 -0.00000013 0.00000013 0.11D-11 0.49D-12 50.53
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20423687 -0.77960047 -229.52589498
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00312184 0.00157675
|
|
Space S -0.13746389 0.05583996
|
|
Space P -0.63901474 0.14682016
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 11.6% 7.1%
|
|
P 0.1% 64.9% 1.6%
|
|
|
|
Initialization: 8.2%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 50.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00157675 gnorms= 0.05583996 gnormp= 0.14682016 gnorm= 1.20423687
|
|
ecorri= -0.00312184 ecorrs= -0.13746389 ecorrp= -0.63901474 ecorr= -0.84087153
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222200220222220 0.9635591
|
|
22222200222222200 -0.1394593
|
|
222222002/\2222/\ 0.1339434
|
|
22222200200222222 -0.0773863
|
|
22222200220222202 -0.0767845
|
|
222222002//2222\\ 0.0710590
|
|
22222200/2/2222\\ 0.0698630
|
|
22222200202222220 -0.0669809
|
|
|
|
|
|
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 0.00157675 -0.00312184 0.83413711
|
|
Singles 0.05583996 -0.13746387 -0.29653512
|
|
Pairs 0.14682016 -0.63901473 -1.37847351
|
|
Total 1.20423687 -0.77960043 -0.84087153
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.74629451
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.23540479
|
|
One electron energy -629.58924848
|
|
Two electron energy 238.89385267
|
|
Virial quotient -1.00153450
|
|
Correlation energy -0.84087153
|
|
!RSPT2 STATE 1.1 Energy -229.587166039696
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35161707
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.89366291
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.455509687264
|
|
|
|
Correlation energy -0.85406299
|
|
!RSPT3 STATE 1.1 Energy -229.600357500548
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1805.42 500 700 610 900 950 970 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 * 245.20 207.53 8.57 28.98 0.01
|
|
REAL TIME * 254.68 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: 4 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 76 conf 112 CSFs
|
|
N elec internal: 22272 conf 59190 CSFs
|
|
N-1 el internal: 17686 conf 77640 CSFs
|
|
N-2 el internal: 6179 conf 43644 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: 7 ( 2 3 0 2 )
|
|
Number of external orbitals: 300 ( 100 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.55313371
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 77640
|
|
|
|
Number of internal configurations: 14844
|
|
Number of singly external configurations: 5276434
|
|
Number of doubly external configurations: 3308125
|
|
Total number of contracted configurations: 8599403
|
|
Total number of uncontracted configurations: 530198158
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.10D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30330961
|
|
Zeroth-order valence energy: -21.80056823
|
|
Zeroth-order total energy: -126.99564806
|
|
First-order energy: -101.55748565
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 619886 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 1.05817070 -0.01745121 -228.57058492 -0.01745121 -0.74088361 0.58D-01 0.14D+00 3.19
|
|
2 1 1 1.19768785 -0.81024968 -229.36338339 -0.79279847 -0.00037598 0.74D-04 0.15D-03 8.89
|
|
3 1 1 1.20138639 -0.81198664 -229.36512035 -0.00173696 -0.00037374 0.13D-05 0.28D-06 14.57
|
|
4 1 1 1.20153658 -0.81203460 -229.36516831 -0.00004796 -0.00001061 0.67D-08 0.11D-07 20.24
|
|
5 1 1 1.20154386 -0.81203682 -229.36517053 -0.00000222 -0.00000222 0.38D-09 0.92D-10 25.90
|
|
6 1 1 1.20154455 -0.81203702 -229.36517073 -0.00000020 -0.00000014 0.46D-11 0.55D-11 31.57
|
|
7 1 1 1.20154465 -0.81203705 -229.36517076 -0.00000003 -0.00000002 0.28D-12 0.82D-13 37.26
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20154465 -0.75157365 -229.30470736
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00459570 0.00221809
|
|
Space S -0.14106915 0.05851537
|
|
Space P -0.60590881 0.14081120
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.2%
|
|
S 12.3% 7.4%
|
|
P 0.2% 68.7% 1.9%
|
|
|
|
Initialization: 1.1%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 37.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00221809 gnorms= 0.05851537 gnormp= 0.14081120 gnorm= 1.20154465
|
|
ecorri= -0.00459570 ecorrs= -0.14106915 ecorrp= -0.60590881 ecorr= -0.81203705
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/02202222\0 0.9663264
|
|
222222/020022222\ 0.1039988
|
|
222222/02002222\2 -0.0848822
|
|
222222/0/2\2222\0 0.0815377
|
|
222222/02022222\0 -0.0814427
|
|
222222/0\2/2222\0 0.0790435
|
|
222222/022022220\ -0.0696032
|
|
222222/02\/22220\ -0.0631071
|
|
222222/02/\22220\ 0.0574079
|
|
222222/00222222\0 -0.0571569
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00221809 -0.00459570 0.80210620
|
|
Singles 0.05851537 -0.14106915 -0.30483606
|
|
Pairs 0.14081120 -0.60590879 -1.30930719
|
|
Total 1.20154465 -0.75157363 -0.81203705
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.55313371
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.70957712
|
|
One electron energy -624.21973080
|
|
Two electron energy 233.74633026
|
|
Virial quotient -1.00286649
|
|
Correlation energy -0.81203705
|
|
!RSPT2 STATE 1.4 Energy -229.365170758038
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.51513169
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.30924841
|
|
|
|
!RSPT expec <1.4|H|1.4> -229.240447089830
|
|
|
|
Correlation energy -0.82583772
|
|
!RSPT3 STATE 1.4 Energy -229.378971431279
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1805.42 500 700 610 900 950 970 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 * 426.74 181.54 207.53 8.57 28.98 0.01
|
|
REAL TIME * 438.46 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: 4 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 76 conf 112 CSFs
|
|
N elec internal: 22272 conf 59190 CSFs
|
|
N-1 el internal: 17686 conf 77640 CSFs
|
|
N-2 el internal: 6179 conf 43644 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: 7 ( 2 3 0 2 )
|
|
Number of external orbitals: 300 ( 100 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -228.53046358
|
|
1 -228.55313371
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 77640
|
|
|
|
Number of internal configurations: 14844
|
|
Number of singly external configurations: 5276434
|
|
Number of doubly external configurations: 3308125
|
|
Total number of contracted configurations: 8599403
|
|
Total number of uncontracted configurations: 530198158
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30330961
|
|
Zeroth-order valence energy: -22.19395623
|
|
Zeroth-order total energy: -127.38903606
|
|
First-order energy: -101.14142752
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 619886 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 1.05773900 -0.01732170 -228.54778528 -0.01732170 -0.73619188 0.58D-01 0.13D+00 5.01
|
|
2 1 2 1.19472884 -0.80592285 -229.33638643 -0.78860115 -0.00056712 0.80D-04 0.16D-03 10.72
|
|
3 1 2 1.19893166 -0.80785768 -229.33832126 -0.00193483 -0.00036450 0.12D-05 0.33D-06 16.41
|
|
4 1 2 1.19911540 -0.80791581 -229.33837939 -0.00005813 -0.00001235 0.67D-08 0.10D-07 22.10
|
|
5 1 2 1.19912376 -0.80791835 -229.33838193 -0.00000254 -0.00000223 0.38D-09 0.95D-10 27.78
|
|
6 1 2 1.19912449 -0.80791856 -229.33838215 -0.00000022 -0.00000015 0.49D-11 0.58D-11 33.44
|
|
7 1 2 1.19912459 -0.80791859 -229.33838217 -0.00000003 -0.00000002 0.31D-12 0.94D-13 39.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.19912459 -0.74818122 -229.27864480
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00469358 0.00228923
|
|
Space S -0.14139885 0.05813664
|
|
Space P -0.60208878 0.13869873
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.5%
|
|
S 11.7% 7.1%
|
|
P 0.2% 65.5% 1.7%
|
|
|
|
Initialization: 1.1%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 39.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00228923 gnorms= 0.05813664 gnormp= 0.13869873 gnorm= 1.19912459
|
|
ecorri= -0.00469358 ecorrs= -0.14139885 ecorrp= -0.60208878 ecorr= -0.80791859
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220/2202222\0 0.9654490
|
|
2222220/20022222\ 0.1045337
|
|
2222220//2\2222\0 0.0865859
|
|
2222220/2002222\2 -0.0847793
|
|
2222220/2022222\0 -0.0820201
|
|
2222220/\2/2222\0 0.0776216
|
|
2222220/22022220\ -0.0704956
|
|
2222220/2\/22220\ -0.0629959
|
|
2222220/0222222\0 -0.0577057
|
|
2222220/2/\22220\ 0.0571000
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00228923 -0.00469358 0.79778191
|
|
Singles 0.05813664 -0.14139885 -0.30537725
|
|
Pairs 0.13869873 -0.60208876 -1.30032325
|
|
Total 1.19912459 -0.74818119 -0.80791859
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.53046358
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.70616438
|
|
One electron energy -623.65969413
|
|
Two electron energy 233.21308217
|
|
Virial quotient -1.00276432
|
|
Correlation energy -0.80791859
|
|
!RSPT2 STATE 2.4 Energy -229.338382174793
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.58790309
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.49420273
|
|
|
|
!RSPT expec <2.4|H|2.4> -229.216760906849
|
|
|
|
Correlation energy -0.82295601
|
|
!RSPT3 STATE 2.4 Energy -229.353419586412
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1805.42 500 700 610 900 950 970 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 * 610.05 183.31 181.54 207.53 8.57 28.98 0.01
|
|
REAL TIME * 624.04 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 109 conf 142 CSFs
|
|
N elec internal: 23922 conf 61740 CSFs
|
|
N-1 el internal: 21051 conf 84230 CSFs
|
|
N-2 el internal: 8296 conf 45606 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 2 3 0 2 )
|
|
Number of external orbitals: 300 ( 100 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.74629451
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-03
|
|
Number of N-2 electron functions: 287
|
|
Number of N-1 electron functions: 84230
|
|
|
|
Number of internal configurations: 15828
|
|
Number of singly external configurations: 5732828
|
|
Number of doubly external configurations: 3287849
|
|
Total number of contracted configurations: 9036505
|
|
Total number of uncontracted configurations: 554814382
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30330961
|
|
Zeroth-order valence energy: -11.37070381
|
|
Zeroth-order total energy: -116.56578364
|
|
First-order energy: -112.18051087
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 8086574 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 924301 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 1.05784608 -0.01735382 -228.76364834 -0.01735382 -0.80083404 0.58D-01 0.16D+00 3.25
|
|
2 1 1 1.21137003 -0.83595532 -229.58224983 -0.81860149 0.00596444 0.56D-03 0.72D-03 9.50
|
|
3 1 1 1.19870583 -0.83488163 -229.58117614 0.00107368 -0.00131761 0.12D-04 0.92D-05 15.81
|
|
4 1 1 1.19963511 -0.83519721 -229.58149173 -0.00031558 0.00014671 0.28D-06 0.20D-06 22.04
|
|
5 1 1 1.19954681 -0.83517145 -229.58146596 0.00002576 -0.00002112 0.70D-08 0.48D-08 28.27
|
|
6 1 1 1.19955846 -0.83517497 -229.58146949 -0.00000352 0.00000290 0.19D-09 0.13D-09 34.50
|
|
7 1 1 1.19955684 -0.83517448 -229.58146899 0.00000049 -0.00000043 0.54D-11 0.36D-11 40.72
|
|
8 1 1 1.19955709 -0.83517456 -229.58146907 -0.00000008 0.00000006 0.16D-12 0.11D-12 46.95
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19955709 -0.77530743 -229.52160194
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00301501 0.00143824
|
|
Space S -0.13369835 0.05157064
|
|
Space P -0.63859408 0.14654821
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.9%
|
|
S 12.5% 7.6%
|
|
P 0.1% 69.9% 1.7%
|
|
|
|
Initialization: 1.0%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 46.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00143824 gnorms= 0.05157064 gnormp= 0.14654821 gnorm= 1.19955709
|
|
ecorri= -0.00301501 ecorrs= -0.13369835 ecorrp= -0.63859408 ecorr= -0.83517456
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222200220222220 0.9635591
|
|
22222200222222200 -0.1394593
|
|
222222002/\2222/\ 0.1339434
|
|
22222200200222222 -0.0773863
|
|
22222200220222202 -0.0767845
|
|
222222002//2222\\ 0.0710590
|
|
22222200/2/2222\\ 0.0698630
|
|
22222200202222220 -0.0669809
|
|
|
|
|
|
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 0.00143824 -0.00301501 0.82867891
|
|
Singles 0.05157064 -0.13369834 -0.28804433
|
|
Pairs 0.14654821 -0.63859407 -1.37580913
|
|
Total 1.19955709 -0.77530741 -0.83517456
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.74629451
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.30279058
|
|
One electron energy -629.77702963
|
|
Two electron energy 239.08733079
|
|
Virial quotient -1.00121533
|
|
Correlation energy -0.83517456
|
|
!RSPT2 STATE 1.1 Energy -229.581469068575
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.36360575
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.92413310
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.457731363635
|
|
|
|
Correlation energy -0.85340908
|
|
!RSPT3 STATE 1.1 Energy -229.599703595993
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1805.42 500 700 610 900 950 970 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
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CPU TIMES * 814.35 204.29 183.31 181.54 207.53 8.57 28.98 0.01
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REAL TIME * 830.94 SEC
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DISK USED * 5.79 GB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 1
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Number of reference states: 1 Roots: 1
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Reference symmetry: 4 Singlet
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Number of electrons: 36
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Maximum number of shells: 6
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Maximum number of spin couplings: 42
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Reference space: 76 conf 112 CSFs
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N elec internal: 22272 conf 59190 CSFs
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N-1 el internal: 17686 conf 77640 CSFs
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N-2 el internal: 6179 conf 43644 CSFs
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Number of electrons in valence space: 26
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Maximum number of open shell orbitals in reference space: 4
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Maximum number of open shell orbitals in internal spaces: 10
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Number of core orbitals: 5 ( 3 0 2 0 )
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Number of closed-shell orbitals: 10 ( 6 0 4 0 )
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Number of active orbitals: 7 ( 2 3 0 2 )
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Number of external orbitals: 300 ( 100 54 97 49 )
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 9
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -228.55313371
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-03
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Number of N-2 electron functions: 289
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Number of N-1 electron functions: 77640
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Number of internal configurations: 14844
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Number of singly external configurations: 5276434
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Number of doubly external configurations: 3308125
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Total number of contracted configurations: 8599403
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Total number of uncontracted configurations: 530198158
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.10D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 161.10822978
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Core energy: -266.30330961
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Zeroth-order valence energy: -15.59756369
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Zeroth-order total energy: -120.79264352
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First-order energy: -107.76049019
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Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.16 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 619886 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 1 1.05252022 -0.01575607 -228.56888977 -0.01575607 -0.73356781 0.53D-01 0.14D+00 3.20
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2 1 1 1.18996039 -0.80041931 -229.35355301 -0.78466324 -0.00031143 0.55D-04 0.14D-03 8.90
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3 1 1 1.19353874 -0.80207152 -229.35520523 -0.00165221 -0.00034077 0.76D-06 0.20D-06 14.59
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4 1 1 1.19367190 -0.80211370 -229.35524740 -0.00004218 -0.00000895 0.24D-08 0.41D-08 20.27
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5 1 1 1.19367638 -0.80211506 -229.35524876 -0.00000136 -0.00000174 0.64D-10 0.21D-10 25.93
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6 1 1 1.19367674 -0.80211516 -229.35524887 -0.00000010 -0.00000009 0.44D-12 0.57D-12 31.59
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7 1 1 1.19367677 -0.80211517 -229.35524888 -0.00000001 -0.00000001 0.14D-13 0.48D-14 37.25
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Energies without level shift correction:
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7 1 1 1.19367677 -0.74401214 -229.29714585
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Energy contributions for state 1.4:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00441339 0.00201576
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Space S -0.13604305 0.05278235
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Space P -0.60355570 0.13887866
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 6.2%
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S 12.3% 7.4%
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P 0.2% 68.7% 1.9%
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Initialization: 1.1%
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Other: 2.3%
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Total CPU: 37.2 seconds
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=====================================
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gnormi= 1.00201576 gnorms= 0.05278235 gnormp= 0.13887866 gnorm= 1.19367677
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ecorri= -0.00441339 ecorrs= -0.13604305 ecorrp= -0.60355570 ecorr= -0.80211517
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Reference coefficients greater than 0.0500000
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=============================================
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222222/02202222\0 0.9663264
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222222/020022222\ 0.1039988
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222222/02002222\2 -0.0848822
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222222/0/2\2222\0 0.0815377
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222222/02022222\0 -0.0814427
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222222/0\2/2222\0 0.0790435
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222222/022022220\ -0.0696032
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222222/02\/22220\ -0.0631071
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222222/02/\22220\ 0.0574079
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222222/00222222\0 -0.0571569
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RESULTS FOR STATE 1.4
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00201576 -0.00441339 0.79259905
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Singles 0.05278235 -0.13604304 -0.29333444
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Pairs 0.13887866 -0.60355568 -1.30137978
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Total 1.19367677 -0.74401212 -0.80211517
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -228.55313371
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Nuclear energy 161.10822978
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Kinetic energy 228.67758326
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One electron energy -624.14961414
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Two electron energy 233.68613548
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Virial quotient -1.00296341
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Correlation energy -0.80211517
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!RSPT2 STATE 1.4 Energy -229.355248876484
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Properties without orbital relaxation:
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!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.51784829
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Dipole moment /Debye 0.00000000 0.00000000 -1.31615287
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!RSPT expec <1.4|H|1.4> -229.243308310115
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Correlation energy -0.82384539
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!RSPT3 STATE 1.4 Energy -229.376979099205
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 1805.42 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
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CPU TIMES * 995.71 181.36 204.29 183.31 181.54 207.53 8.57 28.98 0.01
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REAL TIME * 1014.53 SEC
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DISK USED * 5.79 GB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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|
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
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|
|
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IPEA shift= 0.25
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|
|
|
Level shift= 0.30
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|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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|
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Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
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|
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Reference symmetry: 4 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
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|
|
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Reference space: 76 conf 112 CSFs
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|
N elec internal: 22272 conf 59190 CSFs
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N-1 el internal: 17686 conf 77640 CSFs
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|
N-2 el internal: 6179 conf 43644 CSFs
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|
|
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Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
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Maximum number of open shell orbitals in internal spaces: 10
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|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 2 3 0 2 )
|
|
Number of external orbitals: 300 ( 100 54 97 49 )
|
|
|
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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|
|
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Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
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Number of p-space configurations: 9
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|
|
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Reference wavefunction optimized for reference space (refopt=1)
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|
|
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State Reference Energy
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2 -228.53046358
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1 -228.55313371
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-03
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Number of N-2 electron functions: 289
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Number of N-1 electron functions: 77640
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|
|
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Number of internal configurations: 14844
|
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Number of singly external configurations: 5276434
|
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Number of doubly external configurations: 3308125
|
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Total number of contracted configurations: 8599403
|
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Total number of uncontracted configurations: 530198158
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|
|
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Weight factors for SA-density in H0: 1.000000
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|
|
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FIMAX= 0.12D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 161.10822978
|
|
Core energy: -266.30330961
|
|
Zeroth-order valence energy: -15.99211910
|
|
Zeroth-order total energy: -121.18719894
|
|
First-order energy: -107.34326465
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|
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Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 619886 words, CPU-time: 0.00 seconds.
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|
|
|
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 1.05232822 -0.01569846 -228.54616205 -0.01569846 -0.72920204 0.52D-01 0.13D+00 5.02
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2 1 2 1.18760872 -0.79661145 -229.32707503 -0.78091298 -0.00050961 0.62D-04 0.15D-03 10.71
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3 1 2 1.19172841 -0.79847439 -229.32893798 -0.00186295 -0.00033349 0.74D-06 0.25D-06 16.42
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4 1 2 1.19189653 -0.79852721 -229.32899079 -0.00005282 -0.00001079 0.28D-08 0.42D-08 22.09
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5 1 2 1.19190252 -0.79852903 -229.32899261 -0.00000182 -0.00000178 0.71D-10 0.25D-10 27.77
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6 1 2 1.19190297 -0.79852916 -229.32899274 -0.00000013 -0.00000011 0.53D-12 0.68D-12 33.43
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7 1 2 1.19190300 -0.79852917 -229.32899275 -0.00000001 -0.00000001 0.18D-13 0.61D-14 39.11
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|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.19190300 -0.74095827 -229.27142185
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|
|
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Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00449408 0.00206171
|
|
Space S -0.13643595 0.05269032
|
|
Space P -0.60002824 0.13715097
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|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.6%
|
|
S 11.8% 7.0%
|
|
P 0.2% 65.5% 1.8%
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|
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Initialization: 1.0%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 39.1 seconds
|
|
=====================================
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|
|
|
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|
|
|
gnormi= 1.00206171 gnorms= 0.05269032 gnormp= 0.13715097 gnorm= 1.19190300
|
|
ecorri= -0.00449408 ecorrs= -0.13643595 ecorrp= -0.60002824 ecorr= -0.79852917
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|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220/2202222\0 0.9654490
|
|
2222220/20022222\ 0.1045337
|
|
2222220//2\2222\0 0.0865859
|
|
2222220/2002222\2 -0.0847793
|
|
2222220/2022222\0 -0.0820201
|
|
2222220/\2/2222\0 0.0776216
|
|
2222220/22022220\ -0.0704956
|
|
2222220/2\/22220\ -0.0629959
|
|
2222220/0222222\0 -0.0577057
|
|
2222220/2/\22220\ 0.0571000
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00206171 -0.00449408 0.78884263
|
|
Singles 0.05269032 -0.13643595 -0.29407347
|
|
Pairs 0.13715097 -0.60002822 -1.29329833
|
|
Total 1.19190300 -0.74095825 -0.79852917
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.53046358
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.67082697
|
|
One electron energy -623.57908348
|
|
Two electron energy 233.14186095
|
|
Virial quotient -1.00287822
|
|
Correlation energy -0.79852917
|
|
!RSPT2 STATE 2.4 Energy -229.328992750654
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.58622228
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.48993082
|
|
|
|
!RSPT expec <2.4|H|2.4> -229.219270440799
|
|
|
|
Correlation energy -0.82099097
|
|
!RSPT3 STATE 2.4 Energy -229.351454547400
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|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1805.42 500 700 610 900 950 970 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 * 1179.02 183.31 181.36 204.29 183.31 181.54 207.53 8.57 28.98 0.01
|
|
REAL TIME * 1200.08 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -229.351454547400
|
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|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-229.35145455 -229.37697910 -229.59970360 -229.35341959 -229.37897143 -229.60035750 -228.53046358
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|