1239 lines
51 KiB
Plaintext
1239 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1195021/molpro.5izoZi69gC/
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Global scratch directory : /state/partition1/1195021/molpro.5izoZi69gC/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195021/molpro.5izoZi69gC/
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id : irsamc
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Nodes nprocs
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compute-14-4.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,furan, CASPT3(6,5)/aug-cc-pVTZ 1A1 and 1B2 calculation
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memory,2000,m
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file,2,furan_sa2cas5_avtz_3b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,3,2
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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,36,3,2}
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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,36,3,2}
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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(6,5)/aug-cc-pVTZ 1A1 and 1B2 calculation
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64 bit serial version DATE: 12-Jan-22 TIME: 09:18:08
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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_sa2cas5_avtz_3b2.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) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 0.35192230 0.54821745
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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(1:2) = -228.75757030 -228.61259918
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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(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -2.55099369 -2.55099369
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 1.90664048 1.90664048
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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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 * 0.18 SEC
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DISK USED * 31.56 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.063658260 -0.600512500
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2 C 6.00 0.000000000 -2.063658260 -0.600512500
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3 C 6.00 0.000000000 1.353485780 1.863364160
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4 C 6.00 0.000000000 -1.353485780 1.863364160
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5 O 8.00 0.000000000 0.000000000 -2.139453320
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6 H 1.00 0.000000000 3.863372870 -1.537656950
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7 H 1.00 0.000000000 -3.863372870 -1.537656950
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8 H 1.00 0.000000000 2.591687890 3.471680510
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9 H 1.00 0.000000000 -2.591687890 3.471680510
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Bond lengths in Bohr (Angstrom)
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1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733
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( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282)
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2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438
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( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738)
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Bond angles
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1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840
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2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485
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4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104
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5-2-7 115.78002104
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 443
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NUMBER OF SYMMETRY AOS: 390
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NUMBER OF CONTRACTIONS: 322 ( 111A1 + 57B1 + 103B2 + 51A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.10822978
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Eigenvalues of metric
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1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03
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2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01
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3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03
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4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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2044.985 MB (compressed) written to integral file ( 61.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.43 SEC, REAL TIME: 8.59 SEC
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SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.99 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 * 28.99 28.87 0.01
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REAL TIME * 34.11 SEC
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DISK USED * 5.79 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 15 ( 9 0 6 0 )
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Number of active orbitals: 5 ( 0 3 0 2 )
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Number of external orbitals: 302 ( 102 54 97 49 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 28 (52 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 24 (26 determinants, 50 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: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1760 ( 0 closed/active, 1500 closed/virtual, 0 active/active, 260 active/virtual )
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Total number of variables: 1838
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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 -228.68508474 -228.68508474 -0.00000000 0.00000060 0.00000000 0.00000000 0.35E-06 3.72
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|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.31E-10)
|
||
|
|
Final energy: -228.68508474
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 5 1 s 0.99856
|
||
|
|
2.1 2.00000 0.00000 1 1 s 1.00037
|
||
|
|
3.1 2.00000 0.00000 3 1 s 1.00057
|
||
|
|
4.1 2.00000 0.00000 1 2 s 0.38469 3 4 s -0.31845 5 2 s 0.78841
|
||
|
|
5.1 2.00000 0.00000 1 2 s 0.30401 1 1 pz 0.29569 3 2 s 0.77373 5 2 s -0.32947
|
||
|
|
6.1 2.00000 0.00000 1 2 s -0.59623 3 2 s 0.32322 3 1 pz 0.37030 3 1 py -0.26121
|
||
|
|
6 1 s -0.48796 6 3 s 0.26765 8 1 s 0.29120
|
||
|
|
7.1 2.00000 0.00000 1 1 py 0.44253 3 1 pz 0.36456 5 1 pz -0.37500 6 1 s 0.45560
|
||
|
|
8 1 s 0.44692
|
||
|
|
8.1 2.00000 0.00000 3 1 py 0.66611 5 1 pz 0.49488 8 1 s 0.54483 8 3 s -0.26380
|
||
|
|
9.1 2.00000 0.00000 1 1 pz 0.54649 3 1 pz -0.39602 3 1 py 0.46491 5 1 pz -0.53168
|
||
|
|
6 1 s -0.37889
|
||
|
|
1.2 1.00000 0.00000 1 1 px 0.28589 5 1 px 0.84892
|
||
|
|
2.2 1.00000 0.00000 1 1 px 0.35845 3 1 px 0.73136
|
||
|
|
3.2 1.00000 0.00000 1 1 px 0.86710 3 1 px -0.46276 5 1 px -0.39859
|
||
|
|
1.3 2.00000 0.00000 1 1 s 1.00077
|
||
|
|
2.3 2.00000 0.00000 3 1 s 1.00014
|
||
|
|
3.3 2.00000 0.00000 1 2 s 0.77435 3 2 s 0.41548 5 1 py 0.30613 6 1 s 0.30778
|
||
|
|
6 3 s -0.28038
|
||
|
|
4.3 2.00000 0.00000 1 1 pz 0.48583 3 2 s 0.56259 3 1 py 0.25319 5 1 py -0.42754
|
||
|
|
8 1 s 0.42602 8 3 s -0.30038
|
||
|
|
5.3 2.00000 0.00000 1 5 s 0.34449 1 1 py 0.56411 3 5 s -0.43090 5 1 py -0.49429
|
||
|
|
6 1 s 0.59368 6 3 s -0.38744 8 1 s -0.36753
|
||
|
|
6.3 2.00000 0.00000 1 4 s 0.29249 1 1 py 0.36566 1 1 pz -0.47207 3 4 s 0.30277
|
||
|
|
3 5 s 0.26412 3 1 pz 0.61806 6 1 s 0.43209 6 3 s -0.27614
|
||
|
|
8 1 s 0.59187 8 3 s -0.35265
|
||
|
|
1.4 1.00000 0.00000 1 1 px 0.78832 3 1 px 0.46504
|
||
|
|
2.4 1.00000 0.00000 1 1 px -0.66220 3 1 px 1.04051 3 3 px 0.26052
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 20 0.95846209
|
||
|
|
222 00 -0.16312007
|
||
|
|
2ba ab -0.09966644
|
||
|
|
2ab ba -0.09966644
|
||
|
|
200 22 -0.08861672
|
||
|
|
220 02 -0.07246775
|
||
|
|
202 20 -0.05831068
|
||
|
|
2bb aa 0.05569004
|
||
|
|
2aa bb 0.05569004
|
||
|
|
|
||
|
|
Energy: -228.75757030
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 3
|
||
|
|
=============================
|
||
|
|
|
||
|
|
22a a0 0.93655846
|
||
|
|
2a0 2a 0.26711537
|
||
|
|
20a a2 -0.11988457
|
||
|
|
2a2 0a -0.10365564
|
||
|
|
2a2 a0 0.08655319
|
||
|
|
22a 0a -0.08497706
|
||
|
|
20a 2a 0.07897633
|
||
|
|
2a0 a2 -0.06372743
|
||
|
|
|
||
|
|
Energy: -228.61259918
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -228.757570297760
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 228.46133945
|
||
|
|
One electron energy -629.44761276
|
||
|
|
Two electron energy 239.58181269
|
||
|
|
Virial ratio 2.00129663
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35192273
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.89443977
|
||
|
|
|
||
|
|
Results for state 1.3
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.3 Energy -228.612599184130
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 228.95157453
|
||
|
|
One electron energy -629.37485406
|
||
|
|
Two electron energy 239.65402510
|
||
|
|
Virial ratio 1.99851945
|
||
|
|
|
||
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.54821721
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.39333789
|
||
|
|
|
||
|
|
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> 0.351922730853 au = 0.894439774282 Debye
|
||
|
|
!MCSCF expec <1.3|DMZ|1.3> 0.548217206036 au = 1.393337886517 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -20.59436 5 1 s 0.99856
|
||
|
|
2.1 2.00000 -11.27006 1 1 s 1.00037
|
||
|
|
3.1 2.00000 -11.22763 3 1 s 1.00057
|
||
|
|
4.1 2.00000 -1.44278 1 2 s 0.38469 3 4 s -0.31845 5 2 s 0.78841
|
||
|
|
5.1 2.00000 -1.08291 1 2 s 0.30401 1 1 pz 0.29569 3 2 s 0.77373 5 2 s -0.32947
|
||
|
|
6.1 2.00000 -0.77735 1 2 s -0.59623 3 2 s 0.32322 3 1 pz 0.37030 3 1 py -0.26121
|
||
|
|
6 1 s -0.48796 6 3 s 0.26765 8 1 s 0.29120
|
||
|
|
7.1 2.00000 -0.73334 1 1 py 0.44253 3 1 pz 0.36456 5 1 pz -0.37500 6 1 s 0.45560
|
||
|
|
8 1 s 0.44692
|
||
|
|
8.1 2.00000 -0.55872 3 1 py 0.66611 5 1 pz 0.49488 8 1 s 0.54483 8 3 s -0.26380
|
||
|
|
9.1 2.00000 -0.53321 1 1 pz 0.54649 3 1 pz -0.39602 3 1 py 0.46491 5 1 pz -0.53168
|
||
|
|
6 1 s -0.37889
|
||
|
|
1.2 1.98704 -0.61934 1 1 px 0.39519 5 1 px 0.73506
|
||
|
|
2.2 1.91343 -0.38725 3 1 px 0.70053 5 1 px -0.46050
|
||
|
|
3.2 0.52091 0.10001 1 1 px 0.86430 3 1 px -0.46143 5 1 px -0.40859
|
||
|
|
1.3 2.00000 -11.27008 1 1 s 1.00077
|
||
|
|
2.3 2.00000 -11.22663 3 1 s 1.00014
|
||
|
|
3.3 2.00000 -0.99656 1 2 s 0.77435 3 2 s 0.41548 5 1 py 0.30613 6 1 s 0.30778
|
||
|
|
6 3 s -0.28038
|
||
|
|
4.3 2.00000 -0.80092 1 1 pz 0.48583 3 2 s 0.56259 3 1 py 0.25319 5 1 py -0.42754
|
||
|
|
8 1 s 0.42602 8 3 s -0.30038
|
||
|
|
5.3 2.00000 -0.59962 1 5 s 0.34449 1 1 py 0.56411 3 5 s -0.43090 5 1 py -0.49429
|
||
|
|
6 1 s 0.59368 6 3 s -0.38744 8 1 s -0.36753
|
||
|
|
6.3 2.00000 -0.57599 1 4 s 0.29249 1 1 py 0.36566 1 1 pz -0.47207 3 4 s 0.30277
|
||
|
|
3 5 s 0.26412 3 1 pz 0.61806 6 1 s 0.43209 6 3 s -0.27614
|
||
|
|
8 1 s 0.59187 8 3 s -0.35265
|
||
|
|
1.4 1.48015 -0.25076 1 1 px 0.77978 3 1 px 0.47832
|
||
|
|
2.4 0.09848 0.27277 1 1 px -0.67223 3 1 px 1.03448 3 3 px 0.26030
|
||
|
|
|
||
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
||
|
|
|
||
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 20 0.95904402
|
||
|
|
222 00 -0.16312007
|
||
|
|
2ab ba -0.09305026
|
||
|
|
2ba ab -0.09305026
|
||
|
|
200 22 -0.07976086
|
||
|
|
220 02 -0.07309668
|
||
|
|
202 20 -0.06271356
|
||
|
|
|
||
|
|
Energy: -228.75757030
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 3
|
||
|
|
=============================
|
||
|
|
|
||
|
|
22a a0 0.93539030
|
||
|
|
2a0 2a 0.24835787
|
||
|
|
20a a2 -0.10958949
|
||
|
|
a20 2a 0.10043542
|
||
|
|
2a2 0a -0.09832961
|
||
|
|
22a 0a -0.09709026
|
||
|
|
20a 2a 0.08159851
|
||
|
|
2a2 a0 0.07393662
|
||
|
|
2a0 a2 -0.06283345
|
||
|
|
|
||
|
|
Energy: -228.61259918
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 35.64 6.65 28.87 0.01
|
||
|
|
REAL TIME * 41.37 SEC
|
||
|
|
DISK USED * 5.79 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 1 Singlet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 14
|
||
|
|
|
||
|
|
Reference space: 25 conf 28 CSFs
|
||
|
|
N elec internal: 1170 conf 1725 CSFs
|
||
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
||
|
|
N-2 el internal: 1930 conf 7815 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
||
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 2.62 sec, npass= 1 Memory used: 3.50 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 4
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -228.75757030
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02
|
||
|
|
Number of N-2 electron functions: 225
|
||
|
|
Number of N-1 electron functions: 5475
|
||
|
|
|
||
|
|
Number of internal configurations: 679
|
||
|
|
Number of singly external configurations: 327600
|
||
|
|
Number of doubly external configurations: 2596290
|
||
|
|
Total number of contracted configurations: 2924569
|
||
|
|
Total number of uncontracted configurations: 94354367
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.14D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.10822978
|
||
|
|
Core energy: -266.30256041
|
||
|
|
Zeroth-order valence energy: -18.79074331
|
||
|
|
Zeroth-order total energy: -123.98507395
|
||
|
|
First-order energy: -104.77249635
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
||
|
|
|
||
|
|
A level shift of 0.30 is applied.
|
||
|
|
|
||
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
||
|
|
1 1 1 1.04467082 -0.01340125 -228.77097154 -0.01340125 -0.76861463 0.45D-01 0.16D+00 3.89
|
||
|
|
2 1 1 1.19987660 -0.82868581 -229.58625611 -0.81528456 0.00083300 0.58D-04 0.11D-03 4.25
|
||
|
|
3 1 1 1.19949709 -0.82900799 -229.58657829 -0.00032218 -0.00031811 0.74D-06 0.15D-06 4.62
|
||
|
|
4 1 1 1.19956064 -0.82902895 -229.58659925 -0.00002097 0.00000437 0.14D-08 0.38D-08 4.99
|
||
|
|
5 1 1 1.19955988 -0.82902872 -229.58659902 0.00000023 -0.00000149 0.42D-10 0.83D-11 5.37
|
||
|
|
6 1 1 1.19956010 -0.82902878 -229.58659908 -0.00000006 0.00000002 0.12D-12 0.30D-12 5.73
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.19956010 -0.76916076 -229.52673105
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00206295 0.00093504
|
||
|
|
Space S -0.11021971 0.04390729
|
||
|
|
Space P -0.65687810 0.15471777
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.7%
|
||
|
|
S 2.1% 1.2%
|
||
|
|
P 0.3% 20.6% 6.1%
|
||
|
|
|
||
|
|
Initialization: 66.3%
|
||
|
|
Other: 2.6%
|
||
|
|
|
||
|
|
Total CPU: 5.7 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00093504 gnorms= 0.04390729 gnormp= 0.15471777 gnorm= 1.19956010
|
||
|
|
ecorri= -0.00206295 ecorrs= -0.11021971 ecorrp= -0.65687810 ecorr= -0.82902878
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222220222220 0.9590440
|
||
|
|
222222222222200 -0.1631201
|
||
|
|
2222222/\2222/\ 0.1403643
|
||
|
|
222222200222222 -0.0797606
|
||
|
|
2222222//2222\\ 0.0792173
|
||
|
|
222222220222202 -0.0730963
|
||
|
|
222222/2/2222\\ 0.0664324
|
||
|
|
222222202222220 -0.0627139
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00093504 -0.00206295 0.82458173
|
||
|
|
Singles 0.04390729 -0.11021970 -0.23759743
|
||
|
|
Pairs 0.15471777 -0.65687808 -1.41601309
|
||
|
|
Total 1.19956010 -0.76916073 -0.82902878
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -228.75757030
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 229.00725632
|
||
|
|
One electron energy -629.00379066
|
||
|
|
Two electron energy 238.30896179
|
||
|
|
Virial quotient -1.00252980
|
||
|
|
Correlation energy -0.82902878
|
||
|
|
!RSPT2 STATE 1.1 Energy -229.586599082756
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35829045
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.91062384
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -229.460096254924
|
||
|
|
|
||
|
|
Correlation energy -0.84272210
|
||
|
|
!RSPT3 STATE 1.1 Energy -229.600292395524
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 53.96 18.31 6.65 28.87 0.01
|
||
|
|
REAL TIME * 60.73 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 Triplet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 4
|
||
|
|
Maximum number of spin couplings: 28
|
||
|
|
|
||
|
|
Reference space: 20 conf 24 CSFs
|
||
|
|
N elec internal: 1110 conf 2220 CSFs
|
||
|
|
N-1 el internal: 2151 conf 8799 CSFs
|
||
|
|
N-2 el internal: 1624 conf 13564 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
||
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 4
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -228.61259918
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02
|
||
|
|
Number of N-2 electron functions: 225
|
||
|
|
Number of N-1 electron functions: 8799
|
||
|
|
|
||
|
|
Number of internal configurations: 870
|
||
|
|
Number of singly external configurations: 522741
|
||
|
|
Number of doubly external configurations: 2596290
|
||
|
|
Total number of contracted configurations: 3119901
|
||
|
|
Total number of uncontracted configurations: 163853443
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.14D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.10822978
|
||
|
|
Core energy: -266.30256041
|
||
|
|
Zeroth-order valence energy: -18.24002901
|
||
|
|
Zeroth-order total energy: -123.43435965
|
||
|
|
First-order energy: -105.17823954
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 309902 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 1.04357563 -0.01307269 -228.62567187 -0.01307269 -0.76578558 0.44D-01 0.16D+00 0.19
|
||
|
|
2 1 1 1.20357147 -0.82647425 -229.43907343 -0.81340156 0.00049251 0.57D-04 0.88D-04 0.70
|
||
|
|
3 1 1 1.20322065 -0.82670424 -229.43930343 -0.00023000 -0.00023379 0.74D-06 0.19D-06 1.22
|
||
|
|
4 1 1 1.20328227 -0.82672439 -229.43932357 -0.00002014 0.00000311 0.29D-08 0.42D-08 1.73
|
||
|
|
5 1 1 1.20328230 -0.82672440 -229.43932358 -0.00000001 -0.00000126 0.74D-10 0.23D-10 2.25
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
5 1 1 1.20328230 -0.76573971 -229.37833889
|
||
|
|
|
||
|
|
Energy contributions for state 1.3:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00164141 0.00078773
|
||
|
|
Space S -0.09773025 0.04317997
|
||
|
|
Space P -0.66636805 0.15931460
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.8%
|
||
|
|
S 7.1% 7.1%
|
||
|
|
P 1.3% 61.8% 10.7%
|
||
|
|
|
||
|
|
Initialization: 4.0%
|
||
|
|
Other: 6.2%
|
||
|
|
|
||
|
|
Total CPU: 2.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00078773 gnorms= 0.04317997 gnormp= 0.15931460 gnorm= 1.20328230
|
||
|
|
ecorri= -0.00164141 ecorrs= -0.09773025 ecorrp= -0.66636805 ecorr= -0.82672440
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222222/2222/0 0.9353903
|
||
|
|
2222222/022222/ 0.2483578
|
||
|
|
22222220/2222/2 -0.1095895
|
||
|
|
222222/2022222/ 0.1004353
|
||
|
|
2222222/222220/ -0.0983297
|
||
|
|
22222222/22220/ -0.0970903
|
||
|
|
22222220/22222/ 0.0815987
|
||
|
|
2222222/22222/0 0.0739367
|
||
|
|
2222222/02222/2 -0.0628336
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00078773 -0.00164140 0.82318016
|
||
|
|
Singles 0.04317997 -0.09773026 -0.21102728
|
||
|
|
Pairs 0.15931460 -0.66636807 -1.43887728
|
||
|
|
Total 1.20328230 -0.76573973 -0.82672440
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -228.61259918
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 229.40771305
|
||
|
|
One electron energy -628.90815681
|
||
|
|
Two electron energy 238.36060345
|
||
|
|
Virial quotient -1.00013779
|
||
|
|
Correlation energy -0.82672440
|
||
|
|
!RSPT2 STATE 1.3 Energy -229.439323581632
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.50609704
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.28628610
|
||
|
|
|
||
|
|
!RSPT expec <1.3|H|1.3> -229.307700954159
|
||
|
|
|
||
|
|
Correlation energy -0.83640388
|
||
|
|
!RSPT3 STATE 1.3 Energy -229.449003061752
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 70.98 17.02 18.31 6.65 28.87 0.01
|
||
|
|
REAL TIME * 78.46 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)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 1 Singlet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 14
|
||
|
|
|
||
|
|
Reference space: 25 conf 28 CSFs
|
||
|
|
N elec internal: 1170 conf 1725 CSFs
|
||
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
||
|
|
N-2 el internal: 1930 conf 7815 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
||
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 4
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -228.75757030
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02
|
||
|
|
Number of N-2 electron functions: 225
|
||
|
|
Number of N-1 electron functions: 5475
|
||
|
|
|
||
|
|
Number of internal configurations: 679
|
||
|
|
Number of singly external configurations: 327600
|
||
|
|
Number of doubly external configurations: 2596290
|
||
|
|
Total number of contracted configurations: 2924569
|
||
|
|
Total number of uncontracted configurations: 94354367
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.14D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.10822978
|
||
|
|
Core energy: -266.30256041
|
||
|
|
Zeroth-order valence energy: -12.36758851
|
||
|
|
Zeroth-order total energy: -117.56191914
|
||
|
|
First-order energy: -111.19565115
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
||
|
|
|
||
|
|
A level shift of 0.30 is applied.
|
||
|
|
|
||
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
||
|
|
1 1 1 1.04270388 -0.01281117 -228.77038146 -0.01281117 -0.76562697 0.43D-01 0.15D+00 0.19
|
||
|
|
2 1 1 1.19729115 -0.82501401 -229.58258431 -0.81220284 0.00078074 0.49D-04 0.11D-03 0.56
|
||
|
|
3 1 1 1.19694278 -0.82532373 -229.58289402 -0.00030972 -0.00030295 0.66D-06 0.14D-06 0.93
|
||
|
|
4 1 1 1.19700193 -0.82534322 -229.58291352 -0.00001950 0.00000396 0.12D-08 0.33D-08 1.31
|
||
|
|
5 1 1 1.19700125 -0.82534302 -229.58291332 0.00000021 -0.00000137 0.34D-10 0.73D-11 1.68
|
||
|
|
6 1 1 1.19700146 -0.82534308 -229.58291337 -0.00000006 0.00000002 0.10D-12 0.24D-12 2.05
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.19700146 -0.76624264 -229.52381294
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00202171 0.00089481
|
||
|
|
Space S -0.10826772 0.04204390
|
||
|
|
Space P -0.65595320 0.15406275
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.5%
|
||
|
|
S 8.8% 4.9%
|
||
|
|
P 1.0% 57.1% 14.6%
|
||
|
|
|
||
|
|
Initialization: 5.4%
|
||
|
|
Other: 6.8%
|
||
|
|
|
||
|
|
Total CPU: 2.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00089481 gnorms= 0.04204390 gnormp= 0.15406275 gnorm= 1.19700146
|
||
|
|
ecorri= -0.00202171 ecorrs= -0.10826772 ecorrp= -0.65595320 ecorr= -0.82534308
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222220222220 0.9590440
|
||
|
|
222222222222200 -0.1631201
|
||
|
|
2222222/\2222/\ 0.1403643
|
||
|
|
222222200222222 -0.0797606
|
||
|
|
2222222//2222\\ 0.0792173
|
||
|
|
222222220222202 -0.0730963
|
||
|
|
222222/2/2222\\ 0.0664324
|
||
|
|
222222202222220 -0.0627139
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00089481 -0.00202171 0.82098776
|
||
|
|
Singles 0.04204390 -0.10826772 -0.23323687
|
||
|
|
Pairs 0.15406275 -0.65595318 -1.41309397
|
||
|
|
Total 1.19700146 -0.76624262 -0.82534308
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -228.75757030
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 229.00379099
|
||
|
|
One electron energy -629.01445114
|
||
|
|
Two electron energy 238.32330798
|
||
|
|
Virial quotient -1.00252888
|
||
|
|
Correlation energy -0.82534308
|
||
|
|
!RSPT2 STATE 1.1 Energy -229.582913373497
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35521997
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.90281998
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -229.461512690433
|
||
|
|
|
||
|
|
Correlation energy -0.84262006
|
||
|
|
!RSPT3 STATE 1.1 Energy -229.600190359432
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 85.64 14.65 17.02 18.31 6.65 28.87 0.01
|
||
|
|
REAL TIME * 93.83 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 Triplet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 4
|
||
|
|
Maximum number of spin couplings: 28
|
||
|
|
|
||
|
|
Reference space: 20 conf 24 CSFs
|
||
|
|
N elec internal: 1110 conf 2220 CSFs
|
||
|
|
N-1 el internal: 2151 conf 8799 CSFs
|
||
|
|
N-2 el internal: 1624 conf 13564 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
||
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 4
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -228.61259918
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02
|
||
|
|
Number of N-2 electron functions: 225
|
||
|
|
Number of N-1 electron functions: 8799
|
||
|
|
|
||
|
|
Number of internal configurations: 870
|
||
|
|
Number of singly external configurations: 522741
|
||
|
|
Number of doubly external configurations: 2596290
|
||
|
|
Total number of contracted configurations: 3119901
|
||
|
|
Total number of uncontracted configurations: 163853443
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.14D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.10822978
|
||
|
|
Core energy: -266.30256041
|
||
|
|
Zeroth-order valence energy: -12.05333759
|
||
|
|
Zeroth-order total energy: -117.24766822
|
||
|
|
First-order energy: -111.36493096
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 309902 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 1.03694798 -0.01108439 -228.62368358 -0.01108439 -0.75574281 0.37D-01 0.16D+00 0.19
|
||
|
|
2 1 1 1.19408635 -0.81361626 -229.42621545 -0.80253187 0.00046254 0.41D-04 0.71D-04 0.70
|
||
|
|
3 1 1 1.19371372 -0.81379169 -229.42639087 -0.00017543 -0.00019812 0.46D-06 0.13D-06 1.21
|
||
|
|
4 1 1 1.19376419 -0.81380805 -229.42640723 -0.00001636 0.00000241 0.12D-08 0.23D-08 1.73
|
||
|
|
5 1 1 1.19376390 -0.81380796 -229.42640715 0.00000009 -0.00000092 0.25D-10 0.72D-11 2.24
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
5 1 1 1.19376390 -0.75567879 -229.36827798
|
||
|
|
|
||
|
|
Energy contributions for state 1.3:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00154541 0.00069311
|
||
|
|
Space S -0.09175726 0.03658849
|
||
|
|
Space P -0.66237613 0.15648230
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.8%
|
||
|
|
S 6.7% 7.1%
|
||
|
|
P 1.3% 61.6% 11.2%
|
||
|
|
|
||
|
|
Initialization: 4.0%
|
||
|
|
Other: 6.3%
|
||
|
|
|
||
|
|
Total CPU: 2.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00069311 gnorms= 0.03658849 gnormp= 0.15648230 gnorm= 1.19376390
|
||
|
|
ecorri= -0.00154541 ecorrs= -0.09175726 ecorrp= -0.66237613 ecorr= -0.81380796
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222222/2222/0 0.9353903
|
||
|
|
2222222/022222/ 0.2483578
|
||
|
|
22222220/2222/2 -0.1095895
|
||
|
|
222222/2022222/ 0.1004353
|
||
|
|
2222222/222220/ -0.0983297
|
||
|
|
22222222/22220/ -0.0970903
|
||
|
|
22222220/22222/ 0.0815987
|
||
|
|
2222222/22222/0 0.0739367
|
||
|
|
2222222/02222/2 -0.0628336
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00069311 -0.00154540 0.81047941
|
||
|
|
Singles 0.03658849 -0.09175727 -0.19763103
|
||
|
|
Pairs 0.15648230 -0.66237614 -1.42665634
|
||
|
|
Total 1.19376390 -0.75567881 -0.81380796
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -228.61259918
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 229.41079922
|
||
|
|
One electron energy -628.93396886
|
||
|
|
Two electron energy 238.39933193
|
||
|
|
Virial quotient -1.00006803
|
||
|
|
Correlation energy -0.81380796
|
||
|
|
!RSPT2 STATE 1.3 Energy -229.426407146239
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.51305823
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.30397852
|
||
|
|
|
||
|
|
!RSPT expec <1.3|H|1.3> -229.311429999684
|
||
|
|
|
||
|
|
Correlation energy -0.83423914
|
||
|
|
!RSPT3 STATE 1.3 Energy -229.446838328295
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 102.65 17.01 14.65 17.02 18.31 6.65 28.87 0.01
|
||
|
|
REAL TIME * 111.57 SEC
|
||
|
|
DISK USED * 5.79 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -229.446838328295
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-229.44683833 -229.60019036 -229.44900306 -229.60029240 -228.61259918
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|