1679 lines
70 KiB
Plaintext
1679 lines
70 KiB
Plaintext
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Working directory : /state/partition1/1195115/molpro.cVtjVDpO28/
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Global scratch directory : /state/partition1/1195115/molpro.cVtjVDpO28/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195115/molpro.cVtjVDpO28/
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id : irsamc
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Nodes nprocs
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compute-14-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation
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memory,2000,m
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file,2,pyrr_sa3cas6_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.11924634 0.62676569
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C 0.00000000 -2.11924634 0.62676569
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C 0.00000000 1.34568862 -1.85506908
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C 0.00000000 -1.34568862 -1.85506908
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N 0.00000000 0.00000000 2.10934391
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H 0.00000000 0.00000000 4.00257355
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H 0.00000000 3.97648410 1.44830201
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H 0.00000000 -3.97648410 1.44830201
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H 0.00000000 2.56726559 -3.47837232
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H 0.00000000 -2.56726559 -3.47837232}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,4,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,3,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,3,0}
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{RS3,shift=0.3
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wf,36,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,3,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 00:09:50
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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 pyrr_sa3cas6_avtz_b2.wfu assigned. Implementation=df Size= 20.24 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) = 0.76195367 0.30557990 1.42535110
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.77875663
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_HOMO = 1.40000000
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_EHOMO = -0.29290281
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_LUMO = 10.10000000
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_ELUMO = 0.17903199
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_ENERGY(1:3) = -208.92453982 -208.71071997 -208.64028954
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 161.27557595
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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 = 15-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRROLE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:43:33
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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) = 1.47079102 1.47079102 1.47079102
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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) = -0.03180038 -0.03180038 -0.03180038
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.70982087 -0.93024921 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.32189665
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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 20.24 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.27 SEC
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DISK USED * 31.72 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 N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N 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 2.119246340 0.626765690
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2 C 6.00 0.000000000 -2.119246340 0.626765690
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3 C 6.00 0.000000000 1.345688620 -1.855069080
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4 C 6.00 0.000000000 -1.345688620 -1.855069080
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5 N 7.00 0.000000000 0.000000000 2.109343910
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6 H 1.00 0.000000000 0.000000000 4.002573550
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7 H 1.00 0.000000000 3.976484100 1.448302010
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8 H 1.00 0.000000000 -3.976484100 1.448302010
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9 H 1.00 0.000000000 2.567265590 -3.478372320
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10 H 1.00 0.000000000 -2.567265590 -3.478372320
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Bond lengths in Bohr (Angstrom)
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1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135
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( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255)
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2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640
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( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981)
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Bond angles
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1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147
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2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997
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3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374
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4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 470
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NUMBER OF SYMMETRY AOS: 415
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NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 )
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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: 25 ( 11A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.27557595
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Eigenvalues of metric
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1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03
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2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01
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3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03
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4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-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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2605.711 MB (compressed) written to integral file ( 60.8%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.67 SEC, REAL TIME: 11.56 SEC
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SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 4.97 SEC, REAL TIME: 6.59 SEC
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FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 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 2236.16 500 700 610 900 950 970 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 20.24 500 610 700 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 * 37.37 37.24 0.01
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REAL TIME * 44.31 SEC
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DISK USED * 7.54 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 15 ( 9 0 6 0 )
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Number of active orbitals: 6 ( 0 4 0 2 )
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Number of external orbitals: 324 ( 113 58 102 51 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 95 (208 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 80 (192 determinants, 400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1963 ( 0 closed/active, 1629 closed/virtual, 0 active/active, 334 active/virtual )
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Total number of variables: 2555
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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 -208.75851644 -208.75851644 -0.00000000 0.00000045 0.00000000 0.00000000 0.30E-05 4.98
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.60E-10)
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Final energy: -208.75851644
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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 0.99932
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2.1 2.00000 0.00000 1 1 s 1.00059
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3.1 2.00000 0.00000 3 1 s 1.00075
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4.1 2.00000 0.00000 1 2 s 0.48189 3 4 s -0.41860 5 2 s 0.70334
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5.1 2.00000 0.00000 1 1 pz -0.29675 3 2 s 0.72162 5 2 s -0.41215 6 1 s -0.30174
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6.1 2.00000 0.00000 1 2 s 0.41695 3 2 s -0.42061 3 1 pz 0.31201 5 1 pz -0.47716
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6 1 s -0.52853 9 1 s -0.34205
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7.1 2.00000 0.00000 1 2 s 0.39195 1 1 py 0.53257 3 1 py 0.29053 5 1 pz 0.28228
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7 1 s 0.64197 7 3 s -0.29751
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8.1 2.00000 0.00000 1 1 pz -0.46189 3 1 pz 0.59181 5 1 pz 0.42174 6 1 s 0.41513
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9 1 s -0.53034
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9.1 2.00000 0.00000 1 1 pz -0.37886 3 1 py 0.81364 7 1 s -0.39947 9 1 s 0.39756
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1.2 1.00000 0.00000 1 1 px 0.49209 3 1 px 0.47575 5 1 px 0.41745
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2.2 1.00000 0.00000 3 1 px 0.59484 5 1 px -0.64057
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3.2 1.00000 0.00000 1 1 px -0.64463 1 4 px -0.48185 3 1 px 0.34101 5 1 px 0.61414
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4.2 1.00000 0.00000 1 1 px 0.28900 1 4 px -1.57225 1 3 d1+ -0.25025 5 4 px 1.09983
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6 3 px -0.40049 7 3 px 0.43388
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1.3 2.00000 0.00000 1 1 s 1.00089
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2.3 2.00000 0.00000 3 1 s 1.00036
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3.3 2.00000 0.00000 1 2 s 0.79148 3 2 s 0.39210 5 1 py 0.31036 7 1 s 0.31593
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7 3 s -0.27164
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4.3 2.00000 0.00000 1 4 s 0.40467 1 1 pz 0.49591 3 2 s -0.57704 3 1 py -0.26327
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5 1 py 0.40283 9 1 s -0.43392 9 3 s 0.32406
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5.3 2.00000 0.00000 1 4 s 0.26054 1 1 py 0.68793 5 1 py -0.46378 7 1 s 0.70939
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7 3 s -0.45626
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6.3 2.00000 0.00000 1 1 pz -0.49977 3 4 s -0.31046 3 5 s -0.34481 3 1 pz 0.64697
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9 1 s -0.68433 9 3 s 0.37366
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1.4 1.00000 0.00000 1 1 px 0.75198 3 1 px 0.45291
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2.4 1.00000 0.00000 1 1 px -0.62753 3 1 px 0.96061 3 3 px 0.26778
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CI Coefficients of symmetry 1
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=============================
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2200 20 0.96562074
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2220 00 -0.10892140
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2200 02 -0.07732594
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2020 20 -0.07474656
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2ab0 20 -0.06198159
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2ba0 20 0.06198159
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2000 22 -0.05959835
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2ba0 ab 0.05388770
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2ab0 ba 0.05388770
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2ab0 ab -0.05372253
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2ba0 ba -0.05372253
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b2a0 ab 0.05160347
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a2b0 ba 0.05160347
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Energy: -208.92453978
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CI Coefficients of symmetry 3
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=============================
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220b a0 0.61315434 -0.27459734
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220a b0 -0.61315434 0.27459734
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22b0 a0 0.28743489 0.58962143
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22a0 b0 -0.28743489 -0.58962143
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2a00 2b 0.01118613 -0.18313981
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2b00 2a -0.01118613 0.18313981
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2b20 a0 -0.03390964 -0.11628235
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2a20 b0 0.03390964 0.11628235
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b220 a0 0.03769163 0.06974428
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a220 b0 -0.03769163 -0.06974428
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baa0 2b -0.02509545 -0.06321772
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abb0 2a -0.02509545 -0.06321772
|
|
220a 0b 0.06268827 0.02113274
|
|
220b 0a -0.06268827 -0.02113274
|
|
22b0 0a -0.02213069 0.06214140
|
|
22a0 0b 0.02213069 -0.06214140
|
|
202b a0 -0.05839406 0.02219386
|
|
202a b0 0.05839406 -0.02219386
|
|
200a 2b -0.05828016 0.02175190
|
|
200b 2a 0.05828016 -0.02175190
|
|
ba0a 2b -0.05353804 0.02622660
|
|
ab0b 2a -0.05353804 0.02622660
|
|
a2ab b0 -0.05006170 0.02834613
|
|
b2ba a0 -0.05006170 0.02834613
|
|
|
|
Energy: -208.71071994 -208.64028961
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -208.924539781541
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.01324071
|
|
One electron energy -602.08497070
|
|
Two electron energy 231.88485497
|
|
Virial ratio 1.99957562
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.76195327
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.93656520
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -208.710719938725
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.03159220
|
|
One electron energy -596.01185916
|
|
Two electron energy 226.02556327
|
|
Virial ratio 2.00326454
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.30558828
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.77667706
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -208.640289608974
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.12221482
|
|
One electron energy -600.90513039
|
|
Two electron energy 230.98926483
|
|
Virial ratio 1.99769549
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 1.42535148
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.62264481
|
|
|
|
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> 0.761953272790 au = 1.936565199058 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> 0.305588278891 au = 0.776677057864 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> 1.425351479958 au = 3.622644814431 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> -0.709820840543 au = -1.804066451908 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> -0.930252330654 au = -2.364310718542 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.64856 5 1 s 0.99932
|
|
2.1 2.00000 -11.29616 1 1 s 1.00059
|
|
3.1 2.00000 -11.23812 3 1 s 1.00075
|
|
4.1 2.00000 -1.33568 1 2 s 0.48189 3 4 s -0.41860 5 2 s 0.70334
|
|
5.1 2.00000 -1.07710 1 1 pz -0.29675 3 2 s 0.72162 5 2 s -0.41215 6 1 s -0.30174
|
|
6.1 2.00000 -0.82768 1 2 s 0.41695 3 2 s -0.42061 3 1 pz 0.31201 5 1 pz -0.47716
|
|
6 1 s -0.52853 9 1 s -0.34205
|
|
7.1 2.00000 -0.77481 1 2 s 0.39195 1 1 py 0.53257 3 1 py 0.29053 5 1 pz 0.28228
|
|
7 1 s 0.64197 7 3 s -0.29751
|
|
8.1 2.00000 -0.62710 1 1 pz -0.46189 3 1 pz 0.59181 5 1 pz 0.42174 6 1 s 0.41513
|
|
9 1 s -0.53034
|
|
9.1 2.00000 -0.55919 1 1 pz -0.37886 3 1 py 0.81364 7 1 s -0.39947 9 1 s 0.39756
|
|
1.2 1.95809 -0.58757 1 1 px 0.47471 3 1 px 0.29456 5 1 px 0.60865
|
|
2.2 1.91936 -0.36640 3 1 px 0.69696 5 1 px -0.51180
|
|
3.2 0.33791 0.06364 1 4 px -1.63263 5 4 px 1.08501 6 3 px -0.35856 7 3 px 0.37892
|
|
4.2 0.36692 0.11261 1 1 px -0.72134 3 1 px 0.29558 5 1 px 0.55094 5 4 px -0.26830
|
|
1.3 2.00000 -11.29618 1 1 s 1.00089
|
|
2.3 2.00000 -11.23706 3 1 s 1.00036
|
|
3.3 2.00000 -1.01597 1 2 s 0.79148 3 2 s 0.39210 5 1 py 0.31036 7 1 s 0.31593
|
|
7 3 s -0.27164
|
|
4.3 2.00000 -0.80432 1 4 s 0.40467 1 1 pz 0.49591 3 2 s -0.57704 3 1 py -0.26327
|
|
5 1 py 0.40283 9 1 s -0.43392 9 3 s 0.32406
|
|
5.3 2.00000 -0.62240 1 4 s 0.26054 1 1 py 0.68793 5 1 py -0.46378 7 1 s 0.70939
|
|
7 3 s -0.45626
|
|
6.3 2.00000 -0.58080 1 1 pz -0.49977 3 4 s -0.31046 3 5 s -0.34481 3 1 pz 0.64697
|
|
9 1 s -0.68433 9 3 s 0.37366
|
|
1.4 1.33683 -0.24632 1 1 px 0.75898 3 1 px 0.44209
|
|
2.4 0.08088 0.24103 1 1 px -0.61905 3 1 px 0.96564 3 3 px 0.26828
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2200 20 0.96894110
|
|
2202 00 -0.11737157
|
|
2000 22 -0.08102433
|
|
2200 02 -0.07728945
|
|
2a0b ba 0.06324039
|
|
2b0a ab 0.06324039
|
|
2002 20 -0.05794175
|
|
2a0b ab -0.05448046
|
|
2b0a ba -0.05448046
|
|
|
|
Energy: -208.92453978
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22b0 a0 0.67741999 -0.01390876
|
|
22a0 b0 -0.67741999 0.01390876
|
|
220b a0 0.01052576 0.64187317
|
|
220a b0 -0.01052576 -0.64187317
|
|
2b00 2a -0.01190740 0.17105943
|
|
2a00 2b 0.01190740 -0.17105943
|
|
b202 a0 0.01074182 0.13211166
|
|
a202 b0 -0.01074182 -0.13211166
|
|
2b02 a0 -0.01917421 -0.10324213
|
|
2a02 b0 0.01917421 0.10324213
|
|
20a0 2b -0.08607709 0.01652586
|
|
20b0 2a 0.08607709 -0.01652586
|
|
b2ab a0 0.07775102 0.01743683
|
|
a2ba b0 0.07775102 0.01743683
|
|
220a 0b -0.00618308 -0.07443325
|
|
220b 0a 0.00618308 0.07443325
|
|
a200 2b 0.00361347 0.07410611
|
|
b200 2a -0.00361347 -0.07410611
|
|
20b0 a2 -0.06811481 -0.00318784
|
|
20a0 b2 0.06811481 0.00318784
|
|
22b0 0a -0.05626228 0.00538587
|
|
22a0 0b 0.05626228 -0.00538587
|
|
|
|
Energy: -208.71071994 -208.64028961
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2317.44 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 46.26 8.89 37.24 0.01
|
|
REAL TIME * 53.96 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 8466 conf 28630 CSFs
|
|
N-2 el internal: 5585 conf 29090 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 324 ( 113 58 102 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.47 sec, npass= 1 Memory used: 4.53 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92453978
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28630
|
|
|
|
Number of internal configurations: 5387
|
|
Number of singly external configurations: 1753534
|
|
Number of doubly external configurations: 3384944
|
|
Total number of contracted configurations: 5143865
|
|
Total number of uncontracted configurations: 409819339
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70909795
|
|
Zeroth-order valence energy: -17.46964191
|
|
Zeroth-order total energy: -107.90316391
|
|
First-order energy: -101.02137587
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2504614 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 428134 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 1.05398885 -0.01619666 -208.94073644 -0.01619666 -0.76978867 0.54D-01 0.16D+00 5.59
|
|
2 1 1 1.21362387 -0.81832837 -209.74286815 -0.80213171 0.00389903 0.27D-03 0.26D-03 7.59
|
|
3 1 1 1.20618908 -0.81714938 -209.74168916 0.00117899 -0.00051251 0.23D-05 0.14D-05 9.58
|
|
4 1 1 1.20656386 -0.81726807 -209.74180785 -0.00011869 0.00003402 0.23D-07 0.14D-07 11.58
|
|
5 1 1 1.20654101 -0.81726126 -209.74180104 0.00000681 -0.00000351 0.28D-09 0.14D-09 13.57
|
|
6 1 1 1.20654315 -0.81726190 -209.74180169 -0.00000064 0.00000029 0.33D-11 0.20D-11 15.57
|
|
7 1 1 1.20654297 -0.81726185 -209.74180163 0.00000006 -0.00000003 0.49D-13 0.23D-13 17.58
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20654297 -0.75529896 -209.67983874
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00187830 0.00083093
|
|
Space S -0.11995545 0.04984796
|
|
Space P -0.63346521 0.15586408
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 7.5% 4.4%
|
|
P 0.2% 51.9% 3.1%
|
|
|
|
Initialization: 29.1%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 17.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00083093 gnorms= 0.04984796 gnormp= 0.15586408 gnorm= 1.20654297
|
|
ecorri= -0.00187830 ecorrs= -0.11995545 ecorrp= -0.63346521 ecorr= -0.81726185
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222200222220 0.9689411
|
|
2222222/0\2222/\ -0.1177210
|
|
2222222202222200 -0.1173714
|
|
2222222000222222 -0.0810239
|
|
2222222200222202 -0.0772896
|
|
222222/20/2222\\ -0.0734791
|
|
2222222002222220 -0.0579421
|
|
|
|
|
|
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 0.00083093 -0.00187830 0.81319707
|
|
Singles 0.04984796 -0.11995545 -0.25959261
|
|
Pairs 0.15586408 -0.63346521 -1.37086631
|
|
Total 1.20654297 -0.75529896 -0.81726185
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92453978
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.27876392
|
|
One electron energy -601.11467961
|
|
Two electron energy 230.09730203
|
|
Virial quotient -1.00221254
|
|
Correlation energy -0.81726185
|
|
!RSPT2 STATE 1.1 Energy -209.741801629506
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.77225984
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.96276017
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.616490074802
|
|
|
|
Correlation energy -0.83486777
|
|
!RSPT3 STATE 1.1 Energy -209.759407555001
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2317.44 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 110.90 64.64 8.89 37.24 0.01
|
|
REAL TIME * 120.41 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 64 conf 80 CSFs
|
|
N elec internal: 6296 conf 12720 CSFs
|
|
N-1 el internal: 8246 conf 28230 CSFs
|
|
N-2 el internal: 4829 conf 27809 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 324 ( 113 58 102 51 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.71071994
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28230
|
|
|
|
Number of internal configurations: 5264
|
|
Number of singly external configurations: 1731232
|
|
Number of doubly external configurations: 3384944
|
|
Total number of contracted configurations: 5121440
|
|
Total number of uncontracted configurations: 391378652
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70909795
|
|
Zeroth-order valence energy: -20.75800307
|
|
Zeroth-order total energy: -111.19152507
|
|
First-order energy: -97.51919487
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 425866 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 1.05974479 -0.01792344 -208.72864338 -0.01792344 -0.71874610 0.60D-01 0.14D+00 0.72
|
|
2 1 1 1.20402490 -0.79454168 -209.50526162 -0.77661824 -0.00115304 0.14D-03 0.16D-03 2.67
|
|
3 1 1 1.21042544 -0.79717048 -209.50789042 -0.00262881 -0.00018165 0.99D-06 0.60D-06 4.63
|
|
4 1 1 1.21077177 -0.79727709 -209.50799703 -0.00010660 -0.00000548 0.17D-07 0.59D-08 6.60
|
|
5 1 1 1.21078876 -0.79728220 -209.50800214 -0.00000511 -0.00000082 0.41D-09 0.10D-09 8.56
|
|
6 1 1 1.21079033 -0.79728267 -209.50800261 -0.00000047 -0.00000006 0.11D-10 0.25D-11 10.52
|
|
7 1 1 1.21079048 -0.79728271 -209.50800265 -0.00000004 -0.00000001 0.33D-12 0.68D-13 12.48
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21079048 -0.73404557 -209.44476551
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00331431 0.00154150
|
|
Space S -0.13209890 0.06037639
|
|
Space P -0.59863236 0.14887258
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.6%
|
|
S 10.0% 6.1%
|
|
P 0.3% 71.7% 4.4%
|
|
|
|
Initialization: 1.8%
|
|
Other: 3.0%
|
|
|
|
Total CPU: 12.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00154150 gnorms= 0.06037639 gnormp= 0.14887258 gnorm= 1.21079048
|
|
ecorri= -0.00331431 ecorrs= -0.13209890 ecorrp= -0.59863236 ecorr= -0.79728271
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/02222\0 0.9580165
|
|
22222220/022222\ 0.1217314
|
|
222222/2\/2222\0 -0.1059464
|
|
22222220/02222\2 -0.0963289
|
|
222222/2/\2222\0 0.0858328
|
|
22222222/022220\ -0.0795669
|
|
2222222//\22220\ 0.0690656
|
|
22222220/22222\0 -0.0670153
|
|
22222202/22222\0 -0.0566611
|
|
|
|
|
|
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 0.00154150 -0.00331431 0.79008301
|
|
Singles 0.06037639 -0.13209890 -0.28695813
|
|
Pairs 0.14887258 -0.59863233 -1.30040760
|
|
Total 1.21079048 -0.73404554 -0.79728271
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.71071994
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.87899514
|
|
One electron energy -596.49311329
|
|
Two electron energy 225.70953469
|
|
Virial quotient -1.00301135
|
|
Correlation energy -0.79728271
|
|
!RSPT2 STATE 1.3 Energy -209.508002652375
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.27551225
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.70023643
|
|
|
|
!RSPT expec <1.3|H|1.3> -209.383297642985
|
|
|
|
Correlation energy -0.81435069
|
|
!RSPT3 STATE 1.3 Energy -209.525070626467
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2317.44 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 168.80 57.89 64.64 8.89 37.24 0.01
|
|
REAL TIME * 179.64 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 64 conf 80 CSFs
|
|
N elec internal: 6296 conf 12720 CSFs
|
|
N-1 el internal: 8246 conf 28230 CSFs
|
|
N-2 el internal: 4829 conf 27809 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 324 ( 113 58 102 51 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -208.64028961
|
|
1 -208.71071994
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28230
|
|
|
|
Number of internal configurations: 5264
|
|
Number of singly external configurations: 1731232
|
|
Number of doubly external configurations: 3384944
|
|
Total number of contracted configurations: 5121440
|
|
Total number of uncontracted configurations: 391378652
|
|
|
|
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: 161.27557595
|
|
Core energy: -251.70909795
|
|
Zeroth-order valence energy: -17.53974737
|
|
Zeroth-order total energy: -107.97326936
|
|
First-order energy: -100.66702025
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 425866 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 1.08799882 -0.02639965 -208.66668926 -0.02639965 -0.80911982 0.88D-01 0.17D+00 1.09
|
|
2 1 2 1.25409679 -0.87744131 -209.51773092 -0.85104167 0.00295954 0.21D-03 0.25D-03 3.05
|
|
3 1 2 1.24983970 -0.87690332 -209.51719293 0.00053799 -0.00047821 0.44D-05 0.11D-05 5.03
|
|
4 1 2 1.25002302 -0.87696352 -209.51725313 -0.00006019 0.00002464 0.36D-07 0.33D-07 7.00
|
|
5 1 2 1.25001558 -0.87696134 -209.51725095 0.00000218 -0.00000382 0.12D-08 0.29D-09 8.96
|
|
6 1 2 1.25001659 -0.87696164 -209.51725125 -0.00000030 0.00000028 0.12D-10 0.12D-10 10.92
|
|
7 1 2 1.25001655 -0.87696163 -209.51725124 0.00000001 -0.00000005 0.49D-12 0.11D-12 12.88
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.25001655 -0.80195667 -209.44224628
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00288942 0.00147553
|
|
Space S -0.15223020 0.08384394
|
|
Space P -0.64683705 0.16469708
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.6%
|
|
S 9.9% 6.0%
|
|
P 0.3% 69.6% 4.2%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 12.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00147553 gnorms= 0.08384394 gnormp= 0.16469708 gnorm= 1.25001655
|
|
ecorri= -0.00288942 ecorrs= -0.15223020 ecorrp= -0.64683705 ecorr= -0.87696163
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220/2222\0 0.9077458
|
|
2222222/0022222\ 0.2419145
|
|
222222/2022222\0 0.1868342
|
|
2222222/022222\0 -0.1460065
|
|
222222220/22220\ 0.1052644
|
|
222222/20022222\ -0.1048016
|
|
222222/\0/22222\ -0.0756473
|
|
2222222//\2222\0 -0.0681963
|
|
222222200/2222\2 -0.0675669
|
|
222222/2002222\2 -0.0624419
|
|
222222200/22222\ 0.0609954
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
22222222002222\0 5.2 -0.0616069
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00147553 -0.00288942 0.87064233
|
|
Singles 0.08384394 -0.15223021 -0.33293582
|
|
Pairs 0.16469708 -0.64683705 -1.41466814
|
|
Total 1.25001655 -0.80195667 -0.87696163
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.64028961
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.43690920
|
|
One electron energy -600.00030151
|
|
Two electron energy 229.20747432
|
|
Virial quotient -1.00038361
|
|
Correlation energy -0.87696163
|
|
!RSPT2 STATE 2.3 Energy -209.517251240433
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.47323570
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.74434640
|
|
|
|
!RSPT expec <2.3|H|2.3> -209.335008412508
|
|
|
|
Correlation energy -0.86841001
|
|
!RSPT3 STATE 2.3 Energy -209.508699621274
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2317.44 500 700 610 900 950 970 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 20.24 500 610 700 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 * 227.25 58.45 57.89 64.64 8.89 37.24 0.01
|
|
REAL TIME * 239.43 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 8466 conf 28630 CSFs
|
|
N-2 el internal: 5585 conf 29090 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 324 ( 113 58 102 51 )
|
|
|
|
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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92453978
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28630
|
|
|
|
Number of internal configurations: 5387
|
|
Number of singly external configurations: 1753534
|
|
Number of doubly external configurations: 3384944
|
|
Total number of contracted configurations: 5143865
|
|
Total number of uncontracted configurations: 409819339
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70909795
|
|
Zeroth-order valence energy: -11.02902845
|
|
Zeroth-order total energy: -101.46255044
|
|
First-order energy: -107.46198934
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2504614 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 428134 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 1.05098620 -0.01529586 -208.93983564 -0.01529586 -0.76654617 0.51D-01 0.16D+00 0.69
|
|
2 1 1 1.21069634 -0.81474764 -209.73928742 -0.79945178 0.00362241 0.20D-03 0.24D-03 2.69
|
|
3 1 1 1.20342357 -0.81353834 -209.73807812 0.00120930 -0.00047337 0.16D-05 0.10D-05 4.69
|
|
4 1 1 1.20376511 -0.81364587 -209.73818566 -0.00010753 0.00002937 0.11D-07 0.10D-07 6.71
|
|
5 1 1 1.20374629 -0.81364026 -209.73818004 0.00000561 -0.00000297 0.14D-09 0.78D-10 8.72
|
|
6 1 1 1.20374786 -0.81364073 -209.73818052 -0.00000047 0.00000023 0.12D-11 0.11D-11 10.71
|
|
7 1 1 1.20374774 -0.81364070 -209.73818048 0.00000004 -0.00000002 0.18D-13 0.96D-14 12.70
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20374774 -0.75251637 -209.67705616
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00185262 0.00080596
|
|
Space S -0.11783156 0.04751304
|
|
Space P -0.63283220 0.15542874
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 10.4% 6.1%
|
|
P 0.3% 71.9% 4.3%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 12.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00080596 gnorms= 0.04751304 gnormp= 0.15542874 gnorm= 1.20374774
|
|
ecorri= -0.00185262 ecorrs= -0.11783156 ecorrp= -0.63283220 ecorr= -0.81364070
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222200222220 0.9689411
|
|
2222222/0\2222/\ -0.1177210
|
|
2222222202222200 -0.1173714
|
|
2222222000222222 -0.0810239
|
|
2222222200222202 -0.0772896
|
|
222222/20/2222\\ -0.0734791
|
|
2222222002222220 -0.0579421
|
|
|
|
|
|
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 0.00080596 -0.00185262 0.80963450
|
|
Singles 0.04751304 -0.11783156 -0.25480523
|
|
Pairs 0.15542874 -0.63283220 -1.36846997
|
|
Total 1.20374774 -0.75251638 -0.81364070
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92453978
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.31335900
|
|
One electron energy -601.22096588
|
|
Two electron energy 230.20720945
|
|
Virial quotient -1.00202960
|
|
Correlation energy -0.81364070
|
|
!RSPT2 STATE 1.1 Energy -209.738180479544
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.77077829
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.95899469
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.617937781222
|
|
|
|
Correlation energy -0.83467629
|
|
!RSPT3 STATE 1.1 Energy -209.759216066698
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2317.44 500 700 610 900 950 970 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 20.24 500 610 700 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 * 287.03 59.78 58.45 57.89 64.64 8.89 37.24 0.01
|
|
REAL TIME * 300.59 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 64 conf 80 CSFs
|
|
N elec internal: 6296 conf 12720 CSFs
|
|
N-1 el internal: 8246 conf 28230 CSFs
|
|
N-2 el internal: 4829 conf 27809 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 324 ( 113 58 102 51 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.71071994
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28230
|
|
|
|
Number of internal configurations: 5264
|
|
Number of singly external configurations: 1731232
|
|
Number of doubly external configurations: 3384944
|
|
Total number of contracted configurations: 5121440
|
|
Total number of uncontracted configurations: 391378652
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70909795
|
|
Zeroth-order valence energy: -14.56533469
|
|
Zeroth-order total energy: -104.99885669
|
|
First-order energy: -103.71186325
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 425866 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 1.05138280 -0.01541484 -208.72613478 -0.01541484 -0.70927243 0.51D-01 0.14D+00 0.73
|
|
2 1 1 1.19307913 -0.78166959 -209.49238953 -0.76625475 -0.00104779 0.93D-04 0.14D-03 2.71
|
|
3 1 1 1.19932979 -0.78418969 -209.49490963 -0.00252010 -0.00014465 0.33D-06 0.43D-06 4.68
|
|
4 1 1 1.19964226 -0.78428535 -209.49500529 -0.00009566 -0.00000392 0.32D-08 0.21D-08 6.72
|
|
5 1 1 1.19965601 -0.78428948 -209.49500942 -0.00000413 -0.00000044 0.26D-10 0.19D-10 8.70
|
|
6 1 1 1.19965703 -0.78428978 -209.49500972 -0.00000031 -0.00000002 0.28D-12 0.18D-12 10.67
|
|
7 1 1 1.19965710 -0.78428981 -209.49500974 -0.00000002 -0.00000000 0.31D-14 0.18D-14 12.64
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19965710 -0.72439267 -209.43511261
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00318934 0.00141695
|
|
Space S -0.12540526 0.05189888
|
|
Space P -0.59579807 0.14634127
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.7%
|
|
S 10.1% 6.2%
|
|
P 0.4% 71.8% 4.2%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 12.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00141695 gnorms= 0.05189888 gnormp= 0.14634127 gnorm= 1.19965710
|
|
ecorri= -0.00318934 ecorrs= -0.12540526 ecorrp= -0.59579807 ecorr= -0.78428981
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/02222\0 0.9580165
|
|
22222220/022222\ 0.1217314
|
|
222222/2\/2222\0 -0.1059464
|
|
22222220/02222\2 -0.0963289
|
|
222222/2/\2222\0 0.0858328
|
|
22222222/022220\ -0.0795669
|
|
2222222//\22220\ 0.0690656
|
|
22222220/22222\0 -0.0670153
|
|
22222202/22222\0 -0.0566611
|
|
|
|
|
|
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 0.00141695 -0.00318934 0.77738366
|
|
Singles 0.05189888 -0.12540526 -0.27154903
|
|
Pairs 0.14634127 -0.59579805 -1.29012444
|
|
Total 1.19965710 -0.72439264 -0.78428981
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.71071994
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.82529090
|
|
One electron energy -596.36922608
|
|
Two electron energy 225.59864039
|
|
Virial quotient -1.00320708
|
|
Correlation energy -0.78428981
|
|
!RSPT2 STATE 1.3 Energy -209.495009743871
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.30319353
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.77059060
|
|
|
|
!RSPT expec <1.3|H|1.3> -209.387143592702
|
|
|
|
Correlation energy -0.81147644
|
|
!RSPT3 STATE 1.3 Energy -209.522196382075
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2317.44 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 345.38 58.35 59.78 58.45 57.89 64.64 8.89 37.24 0.01
|
|
REAL TIME * 360.34 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 64 conf 80 CSFs
|
|
N elec internal: 6296 conf 12720 CSFs
|
|
N-1 el internal: 8246 conf 28230 CSFs
|
|
N-2 el internal: 4829 conf 27809 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 324 ( 113 58 102 51 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -208.64028961
|
|
1 -208.71071994
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 28230
|
|
|
|
Number of internal configurations: 5264
|
|
Number of singly external configurations: 1731232
|
|
Number of doubly external configurations: 3384944
|
|
Total number of contracted configurations: 5121440
|
|
Total number of uncontracted configurations: 391378652
|
|
|
|
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: 161.27557595
|
|
Core energy: -251.70909795
|
|
Zeroth-order valence energy: -11.36597942
|
|
Zeroth-order total energy: -101.79950142
|
|
First-order energy: -106.84078819
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 425866 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 1.06465205 -0.01939562 -208.65968523 -0.01939562 -0.78893414 0.65D-01 0.16D+00 1.10
|
|
2 1 2 1.22790888 -0.85026681 -209.49055642 -0.83087119 0.00242938 0.11D-03 0.16D-03 3.08
|
|
3 1 2 1.22382225 -0.84960947 -209.48989908 0.00065734 -0.00034589 0.11D-05 0.49D-06 5.07
|
|
4 1 2 1.22397903 -0.84965926 -209.48994887 -0.00004979 0.00001514 0.57D-08 0.77D-08 7.04
|
|
5 1 2 1.22397227 -0.84965725 -209.48994685 0.00000201 -0.00000193 0.11D-09 0.49D-10 9.02
|
|
6 1 2 1.22397291 -0.84965744 -209.48994705 -0.00000019 0.00000012 0.83D-12 0.11D-11 11.00
|
|
7 1 2 1.22397287 -0.84965743 -209.48994704 0.00000001 -0.00000002 0.20D-13 0.92D-14 12.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22397287 -0.78246556 -209.42275517
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00263707 0.00121154
|
|
Space S -0.13823671 0.06217685
|
|
Space P -0.64159179 0.16058448
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.6%
|
|
S 10.1% 5.8%
|
|
P 0.3% 69.5% 4.3%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 13.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00121154 gnorms= 0.06217685 gnormp= 0.16058448 gnorm= 1.22397287
|
|
ecorri= -0.00263707 ecorrs= -0.13823671 ecorrp= -0.64159179 ecorr= -0.84965743
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220/2222\0 0.9077458
|
|
2222222/0022222\ 0.2419145
|
|
222222/2022222\0 0.1868342
|
|
2222222/022222\0 -0.1460065
|
|
222222220/22220\ 0.1052644
|
|
222222/20022222\ -0.1048016
|
|
222222/\0/22222\ -0.0756473
|
|
2222222//\2222\0 -0.0681963
|
|
222222200/2222\2 -0.0675669
|
|
222222/2002222\2 -0.0624419
|
|
222222200/22222\ 0.0609954
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00121154 -0.00263707 0.84393039
|
|
Singles 0.06217685 -0.13823671 -0.30021473
|
|
Pairs 0.16058448 -0.64159179 -1.39337309
|
|
Total 1.22397287 -0.78246557 -0.84965743
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.64028961
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.48290300
|
|
One electron energy -600.18532318
|
|
Two electron energy 229.41980019
|
|
Virial quotient -1.00003363
|
|
Correlation energy -0.84965743
|
|
!RSPT2 STATE 2.3 Energy -209.489947035013
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.41467270
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.59550383
|
|
|
|
!RSPT expec <2.3|H|2.3> -209.346583370885
|
|
|
|
Correlation energy -0.86448441
|
|
!RSPT3 STATE 2.3 Energy -209.504774016588
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2317.44 500 700 610 900 950 970 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 20.24 500 610 700 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 * 403.88 58.49 58.35 59.78 58.45 57.89 64.64 8.89 37.24 0.01
|
|
REAL TIME * 420.24 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -209.504774016588
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-209.50477402 -209.52219638 -209.75921607 -209.50869962 -209.52507063 -209.75940756 -208.64028961
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|