1625 lines
68 KiB
Plaintext
1625 lines
68 KiB
Plaintext
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Working directory : /state/partition1/1195125/molpro.mAAY1fVUwn/
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Global scratch directory : /state/partition1/1195125/molpro.mAAY1fVUwn/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195125/molpro.mAAY1fVUwn/
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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= 0.01 sec
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***,pyrrole, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation
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memory,2000,m
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file,2,pyrr_sa3cas5_avtz_3a1.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,9,3,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,1,2
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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,36,1,2}
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{RS3,shift=0.3
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wf,36,1,2
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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,36,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,2
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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(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 09:03:50
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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_sa3cas5_avtz_3a1.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) = 0.72147302 0.56716882 1.53386574
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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) = -208.92787574 -208.72508558 -208.66653127
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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) = 1.45553000 1.45553000 1.45553000
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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) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.48809980
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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 * 0.18 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: 8.74 SEC, REAL TIME: 11.60 SEC
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SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.02 SEC, REAL TIME: 6.50 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 * 37.50 37.37 0.01
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REAL TIME * 44.15 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: 5 ( 0 3 0 2 )
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Number of external orbitals: 325 ( 113 59 102 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: 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=1
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Number of states: 2
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Number of CSFs: 21 (24 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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1908 ( 0 closed/active, 1629 closed/virtual, 0 active/active, 279 active/virtual )
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Total number of variables: 2008
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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 6 6 0 -208.77316420 -208.77316420 0.00000000 0.00000004 0.00000000 0.00000000 0.41E-07 4.54
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.37E-10)
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Final energy: -208.77316420
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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 0.99931
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2.1 2.00000 0.00000 1 1 s 1.00052
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3.1 2.00000 0.00000 3 1 s 1.00068
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4.1 2.00000 0.00000 1 2 s 0.46895 3 4 s -0.42189 5 2 s 0.71452
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5.1 2.00000 0.00000 1 1 pz -0.28429 3 2 s 0.72166 5 2 s -0.40101 6 1 s -0.30904
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6.1 2.00000 0.00000 1 2 s 0.39264 3 2 s -0.41886 3 1 pz 0.30502 5 1 pz -0.49504
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6 1 s -0.54070 9 1 s -0.34400
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7.1 2.00000 0.00000 1 2 s 0.40832 1 1 py 0.51656 3 1 py 0.29923 5 1 pz 0.26059
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7 1 s 0.65023 7 3 s -0.29274
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8.1 2.00000 0.00000 1 1 pz -0.44269 3 1 pz 0.58959 5 1 pz 0.41110 6 1 s 0.40366
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9 1 s -0.54626
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9.1 2.00000 0.00000 1 1 pz -0.38949 3 1 py 0.80198 7 1 s -0.40633 9 1 s 0.38120
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1.2 1.00000 0.00000 1 1 px 0.50025 3 1 px 0.40315 5 1 px 0.48284
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2.2 1.00000 0.00000 3 1 px 0.61232 5 1 px -0.63232
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3.2 1.00000 0.00000 1 1 px 0.75242 3 1 px -0.41652 5 1 px -0.56097
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1.3 2.00000 0.00000 1 1 s 1.00082
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2.3 2.00000 0.00000 3 1 s 1.00026
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3.3 2.00000 0.00000 1 2 s 0.78109 3 2 s 0.38983 5 1 py 0.32097 7 1 s 0.31561
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7 3 s -0.26912
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4.3 2.00000 0.00000 1 4 s 0.39616 1 1 pz 0.47860 3 2 s -0.57862 3 1 py -0.26203
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5 1 py 0.40587 9 1 s -0.44652 9 3 s 0.32443
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5.3 2.00000 0.00000 1 1 py 0.66243 5 1 py -0.47496 7 1 s 0.70341 7 3 s -0.45180
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6.3 2.00000 0.00000 1 1 pz -0.49905 3 4 s -0.30158 3 5 s -0.33416 3 1 pz 0.64528
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9 1 s -0.66827 9 3 s 0.35680
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1.4 1.00000 0.00000 1 1 px 0.73528 3 1 px 0.47757
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2.4 1.00000 0.00000 1 1 px -0.58755 1 4 px -0.26507 3 1 px 0.81860 3 3 px 0.31299
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3 4 px 0.49360
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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220 20 0.96825191
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222 00 -0.12455467
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202 20 -0.07678345
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220 02 -0.07463257
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200 22 -0.06627765
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2ab ba -0.06117930
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2ba ab -0.06117930
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2ba ba 0.05678417
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2ab ab 0.05678417
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Energy: -208.92787574
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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2aa 20 -0.67076816 0.70156877
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220 aa 0.67263088 0.65540360
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a2a 20 -0.18000476 -0.20641650
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2ab aa 0.11353706 -0.04060026
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a2a ba 0.10710526 -0.00527889
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2ba aa -0.06543921 0.09352594
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2aa ab -0.09281652 -0.06393429
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2aa 02 0.08694303 -0.07429450
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202 aa -0.07761570 -0.07356158
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b2a aa -0.06139538 -0.00585501
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a2a 02 0.05111809 0.02362548
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Energy: -208.72508558 -208.66653126
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -208.927875742861
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Nuclear energy 161.27557595
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Kinetic energy 208.73382597
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One electron energy -601.38486357
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Two electron energy 231.18141188
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Virial ratio 2.00092965
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 0.72147299
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.83368133
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -208.725085584255
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.11539150
|
|
One electron energy -600.86475789
|
|
Two electron energy 230.86409635
|
|
Virial ratio 1.99813354
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.56716877
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.44150481
|
|
|
|
Results for state 2.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 2.1 Triplet Energy -208.666531262779
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.86346089
|
|
One electron energy -600.48148514
|
|
Two electron energy 230.53937792
|
|
Virial ratio 1.99905714
|
|
|
|
!MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 1.53386573
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.89844246
|
|
|
|
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 Singlet|DMZ|1.1 Singlet> 0.721472992594 au = 1.833681328516 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> 0.567168774852 au = 1.441504814789 Debye
|
|
!MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 1.533865727627 au = 3.898442456022 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62443 5 1 s 0.99931
|
|
2.1 2.00000 -11.24187 1 1 s 1.00052
|
|
3.1 2.00000 -11.19931 3 1 s 1.00068
|
|
4.1 2.00000 -1.30273 1 2 s 0.46895 3 4 s -0.42189 5 2 s 0.71452
|
|
5.1 2.00000 -1.04292 1 1 pz -0.28429 3 2 s 0.72166 5 2 s -0.40101 6 1 s -0.30904
|
|
6.1 2.00000 -0.79899 1 2 s 0.39264 3 2 s -0.41886 3 1 pz 0.30502 5 1 pz -0.49504
|
|
6 1 s -0.54070 9 1 s -0.34400
|
|
7.1 2.00000 -0.73610 1 2 s 0.40832 1 1 py 0.51656 3 1 py 0.29923 5 1 pz 0.26059
|
|
7 1 s 0.65023 7 3 s -0.29274
|
|
8.1 2.00000 -0.59452 1 1 pz -0.44269 3 1 pz 0.58959 5 1 pz 0.41110 6 1 s 0.40366
|
|
9 1 s -0.54626
|
|
9.1 2.00000 -0.52362 1 1 pz -0.38949 3 1 py 0.80198 7 1 s -0.40633 9 1 s 0.38120
|
|
1.2 1.94677 -0.55376 1 1 px 0.47477 3 1 px 0.30305 5 1 px 0.59434
|
|
2.2 1.65237 -0.30339 3 1 px 0.67186 5 1 px -0.54142
|
|
3.2 0.40436 0.13729 1 1 px 0.76283 3 1 px -0.40953 5 1 px -0.54888
|
|
1.3 2.00000 -11.24190 1 1 s 1.00082
|
|
2.3 2.00000 -11.19832 3 1 s 1.00026
|
|
3.3 2.00000 -0.97772 1 2 s 0.78109 3 2 s 0.38983 5 1 py 0.32097 7 1 s 0.31561
|
|
7 3 s -0.26912
|
|
4.3 2.00000 -0.76935 1 4 s 0.39616 1 1 pz 0.47860 3 2 s -0.57862 3 1 py -0.26203
|
|
5 1 py 0.40587 9 1 s -0.44652 9 3 s 0.32443
|
|
5.3 2.00000 -0.58489 1 1 py 0.66243 5 1 py -0.47496 7 1 s 0.70341 7 3 s -0.45180
|
|
6.3 2.00000 -0.54474 1 1 pz -0.49905 3 4 s -0.30158 3 5 s -0.33416 3 1 pz 0.64528
|
|
9 1 s -0.66827 9 3 s 0.35680
|
|
1.4 1.64438 -0.25860 1 1 px 0.75060 3 1 px 0.45570
|
|
2.4 0.35211 0.19497 1 1 px -0.56785 1 4 px -0.26408 3 1 px 0.83098 3 3 px 0.31423
|
|
3 4 px 0.49448
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
220 20 0.96882431
|
|
222 00 -0.12455467
|
|
200 22 -0.07756676
|
|
220 02 -0.07505580
|
|
202 20 -0.06960139
|
|
2ba ab -0.06819495
|
|
2ab ba -0.06819495
|
|
2ab ab 0.05625945
|
|
2ba ba 0.05625945
|
|
|
|
Energy: -208.92787574
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2aa 20 0.68633215 0.65751261
|
|
220 aa -0.67154646 0.65519405
|
|
a2a 20 0.06105305 -0.32289820
|
|
2aa ab 0.11964539 -0.03726913
|
|
2ab aa -0.11272527 -0.04519411
|
|
a2a ba -0.10061771 0.00242017
|
|
2ba aa 0.07565076 0.09093772
|
|
2aa 02 -0.08945653 -0.07039605
|
|
202 aa 0.08465077 -0.06251129
|
|
2aa ba -0.08257087 -0.00847448
|
|
b2a aa 0.06464229 -0.03645811
|
|
ba2 aa 0.02632992 0.05020346
|
|
|
|
Energy: -208.72508558 -208.66653126
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 45.78 8.28 37.37 0.01
|
|
REAL TIME * 53.09 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: 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: 325 ( 113 59 102 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.40 sec, npass= 1 Memory used: 4.06 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92787574
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-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: 351069
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3359749
|
|
Total number of uncontracted configurations: 109445356
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70889667
|
|
Zeroth-order valence energy: -17.87845082
|
|
Zeroth-order total energy: -108.31177154
|
|
First-order energy: -100.61610420
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04712897 -0.01413869 -208.94201443 -0.01413869 -0.75637200 0.47D-01 0.16D+00 5.01
|
|
2 1 1 1.20754827 -0.81447912 -209.74235486 -0.80034042 0.00192666 0.64D-04 0.91D-04 5.44
|
|
3 1 1 1.20544591 -0.81419299 -209.74206873 0.00028613 -0.00021545 0.35D-06 0.11D-06 5.87
|
|
4 1 1 1.20552598 -0.81421788 -209.74209363 -0.00002490 0.00000603 0.60D-09 0.12D-08 6.30
|
|
5 1 1 1.20552265 -0.81421689 -209.74209263 0.00000100 -0.00000062 0.91D-11 0.20D-11 6.74
|
|
6 1 1 1.20552281 -0.81421694 -209.74209268 -0.00000005 0.00000002 0.19D-13 0.48D-13 7.16
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20552281 -0.75256009 -209.68043584
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00183523 0.00082469
|
|
Space S -0.11070062 0.04538703
|
|
Space P -0.64002425 0.15931109
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.4%
|
|
S 2.0% 1.3%
|
|
P 0.3% 19.3% 5.7%
|
|
|
|
Initialization: 68.9%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 7.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00082469 gnorms= 0.04538703 gnormp= 0.15931109 gnorm= 1.20552281
|
|
ecorri= -0.00183523 ecorrs= -0.11070062 ecorrp= -0.64002425 ecorr= -0.81421694
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9688243
|
|
222222222222200 -0.1245545
|
|
2222222/\2222/\ 0.1244545
|
|
222222200222222 -0.0775666
|
|
222222/2/2222\\ 0.0754528
|
|
222222220222202 -0.0750556
|
|
222222202222220 -0.0696017
|
|
|
|
|
|
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 0.00082469 -0.00183523 0.81024576
|
|
Singles 0.04538703 -0.11070062 -0.23954052
|
|
Pairs 0.15931109 -0.64002425 -1.38492218
|
|
Total 1.20552281 -0.75256009 -0.81421694
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92787574
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.17779062
|
|
One electron energy -600.85257751
|
|
Two electron energy 229.83490888
|
|
Virial quotient -1.00269771
|
|
Correlation energy -0.81421694
|
|
!RSPT2 STATE 1.1 Energy -209.742092679887
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75086229
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.90837657
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.618278816645
|
|
|
|
Correlation energy -0.83229665
|
|
!RSPT3 STATE 1.1 Energy -209.760172391421
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 67.93 22.15 8.28 37.37 0.01
|
|
REAL TIME * 76.50 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 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 15 conf 21 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2031 conf 8499 CSFs
|
|
N-2 el internal: 1290 conf 12125 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: 325 ( 113 59 102 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.72508558
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 543057
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3551908
|
|
Total number of uncontracted configurations: 169611954
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70889667
|
|
Zeroth-order valence energy: -17.42827818
|
|
Zeroth-order total energy: -107.86159890
|
|
First-order energy: -100.86348669
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 320212 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 1.05569040 -0.01670712 -208.74179270 -0.01670712 -0.76729169 0.56D-01 0.17D+00 0.20
|
|
2 1 1 1.22234308 -0.83180689 -209.55689247 -0.81509977 0.00132473 0.11D-03 0.91D-04 0.78
|
|
3 1 1 1.22142467 -0.83191100 -209.55699658 -0.00010411 -0.00016973 0.88D-06 0.39D-06 1.36
|
|
4 1 1 1.22156465 -0.83195454 -209.55704012 -0.00004354 0.00000576 0.10D-07 0.44D-08 1.94
|
|
5 1 1 1.22156100 -0.83195346 -209.55703904 0.00000108 -0.00000083 0.18D-09 0.56D-10 2.52
|
|
6 1 1 1.22156155 -0.83195362 -209.55703920 -0.00000016 0.00000005 0.36D-11 0.10D-11 3.10
|
|
7 1 1 1.22156153 -0.83195362 -209.55703920 0.00000000 -0.00000001 0.76D-13 0.19D-13 3.68
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22156153 -0.76548516 -209.49057074
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00147945 0.00074136
|
|
Space S -0.11283110 0.05426932
|
|
Space P -0.65117461 0.16655086
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.8%
|
|
S 6.5% 6.5%
|
|
P 0.5% 65.2% 12.2%
|
|
|
|
Initialization: 3.0%
|
|
Other: 5.2%
|
|
|
|
Total CPU: 3.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00074136 gnorms= 0.05426932 gnormp= 0.16655086 gnorm= 1.22156153
|
|
ecorri= -0.00147945 ecorrs= -0.11283110 ecorrp= -0.65117461 ecorr= -0.83195362
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.6863323
|
|
2222222202222// -0.6715464
|
|
2222222//2222/\ 0.1381545
|
|
2222222/\2222// -0.1332018
|
|
222222/2/2222\/ -0.1112836
|
|
2222222//222202 -0.0894564
|
|
2222222022222// 0.0846504
|
|
222222/2/222220 0.0610529
|
|
2222222//2222\/ -0.0522833
|
|
|
|
|
|
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 0.00074136 -0.00147945 0.82873779
|
|
Singles 0.05426932 -0.11283110 -0.24525686
|
|
Pairs 0.16655086 -0.65117461 -1.41543455
|
|
Total 1.22156153 -0.76548515 -0.83195362
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.72508558
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.57686143
|
|
One electron energy -600.45041365
|
|
Two electron energy 229.61779850
|
|
Virial quotient -0.99990542
|
|
Correlation energy -0.83195362
|
|
!RSPT2 STATE 1.1 Energy -209.557039200159
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.65615627
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.66767366
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.409854695834
|
|
|
|
Correlation energy -0.83648761
|
|
!RSPT3 STATE 1.1 Energy -209.561573193700
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 88.67 20.74 22.15 8.28 37.37 0.01
|
|
REAL TIME * 98.24 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: 1 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 15 conf 21 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2031 conf 8499 CSFs
|
|
N-2 el internal: 1290 conf 12125 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: 325 ( 113 59 102 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -208.66653126
|
|
1 -208.72508558
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 543057
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3551908
|
|
Total number of uncontracted configurations: 169611954
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D-01 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70889667
|
|
Zeroth-order valence energy: -17.66402909
|
|
Zeroth-order total energy: -108.09734981
|
|
First-order energy: -100.56918145
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 320212 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 1.07688512 -0.02306554 -208.68959680 -0.02306554 -0.79192849 0.77D-01 0.17D+00 0.23
|
|
2 1 2 1.24318104 -0.86431915 -209.53085041 -0.84125361 0.00166658 0.20D-03 0.15D-03 0.81
|
|
3 1 2 1.24281036 -0.86479665 -209.53132791 -0.00047750 -0.00026818 0.41D-05 0.87D-06 1.38
|
|
4 1 2 1.24301723 -0.86486212 -209.53139338 -0.00006547 0.00001115 0.55D-07 0.16D-07 1.96
|
|
5 1 2 1.24301916 -0.86486274 -209.53139401 -0.00000063 -0.00000207 0.23D-08 0.31D-09 2.55
|
|
6 1 2 1.24302009 -0.86486302 -209.53139429 -0.00000028 0.00000013 0.42D-10 0.91D-11 3.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.24302009 -0.79195700 -209.45848826
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00186971 0.00095097
|
|
Space S -0.13950135 0.07479067
|
|
Space P -0.65058594 0.16727845
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 6.4% 6.7%
|
|
P 0.6% 63.3% 11.8%
|
|
|
|
Initialization: 3.8%
|
|
Other: 5.4%
|
|
|
|
Total CPU: 3.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00095097 gnorms= 0.07479067 gnormp= 0.16727845 gnorm= 1.24302009
|
|
ecorri= -0.00186971 ecorrs= -0.13950135 ecorrp= -0.65058594 ecorr= -0.86486302
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.6575126
|
|
2222222202222// 0.6551941
|
|
222222/2/222220 -0.3228981
|
|
2222222/\2222// -0.0962598
|
|
2222222//222202 -0.0703959
|
|
2222222022222// -0.0625110
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00095097 -0.00186971 0.86077930
|
|
Singles 0.07479067 -0.13950133 -0.30468712
|
|
Pairs 0.16727845 -0.65058590 -1.42095520
|
|
Total 1.24302009 -0.79195694 -0.86486302
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.66653126
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.40847432
|
|
One electron energy -600.04315619
|
|
Two electron energy 229.23618595
|
|
Virial quotient -1.00058699
|
|
Correlation energy -0.86486302
|
|
!RSPT2 STATE 2.1 Energy -209.531394287051
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 1.41980696
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.60855298
|
|
|
|
!RSPT expec <2.1|H|2.1> -209.358413229702
|
|
|
|
Correlation energy -0.86002311
|
|
!RSPT3 STATE 2.1 Energy -209.526554376591
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 108.95 20.28 20.74 22.15 8.28 37.37 0.01
|
|
REAL TIME * 119.42 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: 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: 325 ( 113 59 102 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92787574
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-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: 351069
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3359749
|
|
Total number of uncontracted configurations: 109445356
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70889667
|
|
Zeroth-order valence energy: -11.43848916
|
|
Zeroth-order total energy: -101.87180988
|
|
First-order energy: -107.05606587
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04546542 -0.01363962 -208.94151537 -0.01363962 -0.75392758 0.45D-01 0.16D+00 0.21
|
|
2 1 1 1.20539301 -0.81152364 -209.73939939 -0.79788402 0.00184922 0.52D-04 0.86D-04 0.64
|
|
3 1 1 1.20334160 -0.81123447 -209.73911021 0.00028918 -0.00020506 0.30D-06 0.98D-07 1.07
|
|
4 1 1 1.20341587 -0.81125754 -209.73913328 -0.00002307 0.00000550 0.44D-09 0.10D-08 1.51
|
|
5 1 1 1.20341288 -0.81125665 -209.73913239 0.00000090 -0.00000056 0.71D-11 0.15D-11 1.94
|
|
6 1 1 1.20341303 -0.81125669 -209.73913243 -0.00000004 0.00000002 0.12D-13 0.39D-13 2.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20341303 -0.75023278 -209.67810852
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00180792 0.00079804
|
|
Space S -0.10918745 0.04387663
|
|
Space P -0.63923741 0.15873836
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 7.2% 3.4%
|
|
P 0.8% 58.9% 16.5%
|
|
|
|
Initialization: 5.5%
|
|
Other: 6.4%
|
|
|
|
Total CPU: 2.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00079804 gnorms= 0.04387663 gnormp= 0.15873836 gnorm= 1.20341303
|
|
ecorri= -0.00180792 ecorrs= -0.10918745 ecorrp= -0.63923741 ecorr= -0.81125669
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9688243
|
|
222222222222200 -0.1245545
|
|
2222222/\2222/\ 0.1244545
|
|
222222200222222 -0.0775666
|
|
222222/2/2222\\ 0.0754528
|
|
222222220222202 -0.0750556
|
|
222222202222220 -0.0696017
|
|
|
|
|
|
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 0.00079804 -0.00180792 0.80734674
|
|
Singles 0.04387663 -0.10918745 -0.23613751
|
|
Pairs 0.15873836 -0.63923741 -1.38246592
|
|
Total 1.20341303 -0.75023278 -0.81125669
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92787574
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.18586635
|
|
One electron energy -600.88319594
|
|
Two electron energy 229.86848756
|
|
Virial quotient -1.00264485
|
|
Correlation energy -0.81125669
|
|
!RSPT2 STATE 1.1 Energy -209.739132431389
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.74628061
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.89673186
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.619368111635
|
|
|
|
Correlation energy -0.83215092
|
|
!RSPT3 STATE 1.1 Energy -209.760026661435
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 126.42 17.47 20.28 20.74 22.15 8.28 37.37 0.01
|
|
REAL TIME * 137.69 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 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 15 conf 21 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2031 conf 8499 CSFs
|
|
N-2 el internal: 1290 conf 12125 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: 325 ( 113 59 102 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.72508558
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 543057
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3551908
|
|
Total number of uncontracted configurations: 169611954
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70889667
|
|
Zeroth-order valence energy: -11.32871416
|
|
Zeroth-order total energy: -101.76203488
|
|
First-order energy: -106.96305070
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 320212 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 1.04430718 -0.01329215 -208.73837774 -0.01329215 -0.75179219 0.44D-01 0.16D+00 0.21
|
|
2 1 1 1.20666408 -0.81183767 -209.53692325 -0.79854551 0.00116514 0.67D-04 0.65D-04 0.78
|
|
3 1 1 1.20575453 -0.81186928 -209.53695487 -0.00003162 -0.00012175 0.24D-06 0.20D-06 1.36
|
|
4 1 1 1.20587080 -0.81190500 -209.53699058 -0.00003572 0.00000353 0.15D-08 0.10D-08 1.95
|
|
5 1 1 1.20586744 -0.81190399 -209.53698958 0.00000101 -0.00000037 0.10D-10 0.68D-11 2.53
|
|
6 1 1 1.20586778 -0.81190410 -209.53698968 -0.00000010 0.00000002 0.82D-13 0.60D-13 3.11
|
|
7 1 1 1.20586776 -0.81190409 -209.53698968 0.00000000 -0.00000000 0.77D-15 0.35D-15 3.69
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20586776 -0.75014376 -209.47522935
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00135139 0.00061364
|
|
Space S -0.10362204 0.04324888
|
|
Space P -0.64517033 0.16200524
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.8%
|
|
S 6.0% 6.8%
|
|
P 0.8% 64.8% 13.3%
|
|
|
|
Initialization: 3.3%
|
|
Other: 4.3%
|
|
|
|
Total CPU: 3.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00061364 gnorms= 0.04324888 gnormp= 0.16200524 gnorm= 1.20586776
|
|
ecorri= -0.00135139 ecorrs= -0.10362204 ecorrp= -0.64517033 ecorr= -0.81190409
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.6863323
|
|
2222222202222// -0.6715464
|
|
2222222//2222/\ 0.1381545
|
|
2222222/\2222// -0.1332018
|
|
222222/2/2222\/ -0.1112836
|
|
2222222//222202 -0.0894564
|
|
2222222022222// 0.0846504
|
|
222222/2/222220 0.0610529
|
|
2222222//2222\/ -0.0522833
|
|
|
|
|
|
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 0.00061364 -0.00135139 0.80897878
|
|
Singles 0.04324888 -0.10362204 -0.22430676
|
|
Pairs 0.16200524 -0.64517033 -1.39657612
|
|
Total 1.20586776 -0.75014376 -0.81190409
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.72508558
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.57718723
|
|
One electron energy -600.48676010
|
|
Two electron energy 229.67419447
|
|
Virial quotient -0.99980820
|
|
Correlation energy -0.81190409
|
|
!RSPT2 STATE 1.1 Energy -209.536989676987
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.64055022
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.62800962
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.416097950894
|
|
|
|
Correlation energy -0.83326954
|
|
!RSPT3 STATE 1.1 Energy -209.558355122735
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 147.24 20.82 17.47 20.28 20.74 22.15 8.28 37.37 0.01
|
|
REAL TIME * 159.47 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: 1 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 15 conf 21 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2031 conf 8499 CSFs
|
|
N-2 el internal: 1290 conf 12125 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: 325 ( 113 59 102 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -208.66653126
|
|
1 -208.72508558
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 543057
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3551908
|
|
Total number of uncontracted configurations: 169611954
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.31D-01 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70889667
|
|
Zeroth-order valence energy: -11.56417209
|
|
Zeroth-order total energy: -101.99749281
|
|
First-order energy: -106.66903845
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 320212 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 1.05663057 -0.01698917 -208.68352043 -0.01698917 -0.77165950 0.57D-01 0.16D+00 0.23
|
|
2 1 2 1.21876381 -0.83722037 -209.50375163 -0.82023120 0.00141121 0.10D-03 0.96D-04 0.81
|
|
3 1 2 1.21836696 -0.83754684 -209.50407810 -0.00032647 -0.00016281 0.40D-06 0.35D-06 1.39
|
|
4 1 2 1.21854428 -0.83760141 -209.50413268 -0.00005458 0.00000598 0.40D-08 0.15D-08 1.97
|
|
5 1 2 1.21854332 -0.83760113 -209.50413240 0.00000028 -0.00000053 0.20D-10 0.21D-10 2.55
|
|
6 1 2 1.21854394 -0.83760132 -209.50413258 -0.00000019 0.00000003 0.34D-12 0.10D-12 3.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.21854394 -0.77203814 -209.43856940
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00170066 0.00077959
|
|
Space S -0.12593292 0.05517359
|
|
Space P -0.64440456 0.16259075
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 6.4% 6.4%
|
|
P 1.0% 63.9% 11.5%
|
|
|
|
Initialization: 3.8%
|
|
Other: 5.4%
|
|
|
|
Total CPU: 3.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00077959 gnorms= 0.05517359 gnormp= 0.16259075 gnorm= 1.21854394
|
|
ecorri= -0.00170066 ecorrs= -0.12593292 ecorrp= -0.64440456 ecorr= -0.83760132
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.6575126
|
|
2222222202222// 0.6551941
|
|
222222/2/222220 -0.3228981
|
|
2222222/\2222// -0.0962598
|
|
2222222//222202 -0.0703959
|
|
2222222022222// -0.0625110
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00077959 -0.00170066 0.83391114
|
|
Singles 0.05517359 -0.12593292 -0.27325484
|
|
Pairs 0.16259075 -0.64440454 -1.39825761
|
|
Total 1.21854394 -0.77203811 -0.83760132
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.66653126
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.42051873
|
|
One electron energy -600.14317660
|
|
Two electron energy 229.36346807
|
|
Virial quotient -1.00039926
|
|
Correlation energy -0.83760132
|
|
!RSPT2 STATE 2.1 Energy -209.504132581788
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 1.43522363
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.64773567
|
|
|
|
!RSPT expec <2.1|H|2.1> -209.368739487541
|
|
|
|
Correlation energy -0.85567157
|
|
!RSPT3 STATE 2.1 Energy -209.522202829175
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 167.54 20.30 20.82 17.47 20.28 20.74 22.15 8.28 37.37 0.01
|
|
REAL TIME * 180.60 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -209.522202829175
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-209.52220283 -209.55835512 -209.76002666 -209.52655438 -209.56157319 -209.76017239 -208.66653126
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|