1628 lines
68 KiB
Plaintext
1628 lines
68 KiB
Plaintext
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Working directory : /state/partition2/1195045/molpro.ArOroHT18Z/
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Global scratch directory : /state/partition2/1195045/molpro.ArOroHT18Z/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1195045/molpro.ArOroHT18Z/
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id : irsamc
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Nodes nprocs
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compute-14-4.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,furan, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation
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memory,2000,m
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file,2,furan_sa3cas5_avtz_3a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,1,2
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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 * furan, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation
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64 bit serial version DATE: 12-Jan-22 TIME: 11:56:37
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 furan_sa3cas5_avtz_3a1.wfu assigned. Implementation=df Size= 20.08 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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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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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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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 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 = RS3
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_DMZ = -0.26190178
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.29831146
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_HOMO = 1.40000000
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_EHOMO = -0.31732648
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_LUMO = 3.20000000
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_ELUMO = 0.16164547
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_EMP2 = -229.36568866
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_EMP3 = -229.34949370
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_ENERGC(1:2) = -229.25357242 -229.17079344
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_ENERGR = -228.45792854
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_ENERGU = -229.29048496
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_ENERGY = -229.34949370
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_ENERGY_METHOD = RS3
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -228.58799454
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_ENUC = 161.10822978
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_TROV = 1.00000000
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_HMAT = -229.17079344
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_VERSION = 0.20190010D+07
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_DATE = 09-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/FURAN/molpro.xml
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_PGROUP = C2v
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_TIME = 16:07:19
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = -2.39599155 -2.39599155 -2.39599155
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = 1.90664048 1.90664048 1.90664048
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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 20.08 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.19 SEC
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DISK USED * 31.57 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.063658260 -0.600512500
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2 C 6.00 0.000000000 -2.063658260 -0.600512500
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3 C 6.00 0.000000000 1.353485780 1.863364160
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4 C 6.00 0.000000000 -1.353485780 1.863364160
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5 O 8.00 0.000000000 0.000000000 -2.139453320
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6 H 1.00 0.000000000 3.863372870 -1.537656950
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7 H 1.00 0.000000000 -3.863372870 -1.537656950
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8 H 1.00 0.000000000 2.591687890 3.471680510
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9 H 1.00 0.000000000 -2.591687890 3.471680510
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Bond lengths in Bohr (Angstrom)
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1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733
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( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282)
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2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438
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( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738)
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Bond angles
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1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840
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2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485
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4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104
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5-2-7 115.78002104
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 443
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NUMBER OF SYMMETRY AOS: 390
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NUMBER OF CONTRACTIONS: 322 ( 111A1 + 57B1 + 103B2 + 51A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.10822978
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Eigenvalues of metric
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1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03
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2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01
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3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03
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4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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2044.985 MB (compressed) written to integral file ( 61.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.38 SEC, REAL TIME: 8.49 SEC
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SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.99 SEC, REAL TIME: 5.16 SEC
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FILE SIZES: FILE 1: 2077.4 MBYTE, FILE 4: 4123.0 MBYTE, TOTAL: 6200.4 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 1727.10 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 29.30 29.17 0.01
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REAL TIME * 34.53 SEC
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DISK USED * 5.79 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 15 ( 9 0 6 0 )
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Number of active orbitals: 5 ( 0 3 0 2 )
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Number of external orbitals: 302 ( 102 54 97 49 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 28 (52 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=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/CANONICAL (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: 1760 ( 0 closed/active, 1500 closed/virtual, 0 active/active, 260 active/virtual )
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Total number of variables: 1860
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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 3 4 0 -228.58799454 -228.58799454 -0.00000000 0.00000000 0.00000000 0.00000000 0.22E-10 3.58
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.72E-11)
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Final energy: -228.58799454
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 5 1 s 0.99859
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2.1 2.00000 0.00000 1 1 s 1.00047
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3.1 2.00000 0.00000 3 1 s 1.00063
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4.1 2.00000 0.00000 1 2 s 0.36933 3 4 s -0.31307 5 2 s 0.80821
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5.1 2.00000 0.00000 1 2 s 0.32365 1 1 pz 0.29285 3 2 s 0.76629 5 2 s -0.32438
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6.1 2.00000 0.00000 1 2 s -0.58950 3 2 s 0.35021 3 1 pz 0.36992 3 1 py -0.25140
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5 2 s 0.25983 6 1 s -0.46201 6 3 s 0.25378 8 1 s 0.30645
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7.1 2.00000 0.00000 1 1 py 0.46529 3 1 pz 0.29690 5 1 pz -0.43667 6 1 s 0.48355
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8 1 s 0.38647
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8.1 2.00000 0.00000 3 1 pz 0.40828 3 1 py 0.40718 5 1 pz 0.64925 8 1 s 0.53132
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9.1 2.00000 0.00000 1 1 pz 0.50463 3 1 pz -0.27393 3 1 py 0.70918 5 1 pz -0.25901
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6 1 s -0.43153
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1.2 1.00000 0.00000 1 1 px 0.42417 5 1 px 0.70780
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2.2 1.00000 0.00000 3 1 px 0.67915 5 1 px -0.49885
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3.2 1.00000 0.00000 1 1 px 0.78388 3 1 px -0.46290 5 1 px -0.48386
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1.3 2.00000 0.00000 1 1 s 1.00087
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2.3 2.00000 0.00000 3 1 s 1.00018
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3.3 2.00000 0.00000 1 2 s 0.77519 3 2 s 0.38376 5 1 py 0.35188 6 1 s 0.30664
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6 3 s -0.27936
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4.3 2.00000 0.00000 1 1 pz 0.49555 3 2 s 0.57448 3 1 py 0.25366 5 1 py -0.45022
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8 1 s 0.40597 8 3 s -0.27731
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5.3 2.00000 0.00000 1 4 s 0.25432 1 5 s 0.33743 1 1 py 0.57898 3 5 s -0.41223
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5 1 py -0.47772 6 1 s 0.64507 6 3 s -0.42781 8 1 s -0.33598
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6.3 2.00000 0.00000 1 4 s 0.25641 1 1 py 0.32137 1 1 pz -0.47608 3 4 s 0.31806
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3 5 s 0.30292 3 1 pz 0.63189 6 1 s 0.37686 8 1 s 0.62493
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8 3 s -0.36929
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1.4 1.00000 0.00000 1 1 px 0.75847 3 1 px 0.48070
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2.4 1.00000 0.00000 1 1 px -0.61003 3 1 px 0.82864 3 3 px 0.33253 3 4 px 0.42874
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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220 20 0.96588282
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222 00 -0.13855857
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2ab ba -0.08318460
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2ba ab -0.08318460
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220 02 -0.07870186
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202 20 -0.07174574
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200 22 -0.07161509
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Energy: -228.75242934
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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220 aa 0.69051393 0.63734409
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2aa 20 -0.67144488 0.67300566
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a2a 20 -0.06860312 -0.32153004
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2aa ab -0.10456872 -0.04029333
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2aa 02 0.10306586 -0.06507858
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202 aa -0.10161065 -0.04876696
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2ab aa 0.09585118 -0.06555148
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2ba aa -0.08229817 0.09530428
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2aa ba 0.09101571 0.01054053
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a2a ba 0.07265333 -0.00069319
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a2a ab -0.02238902 0.05472988
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b2a aa -0.04573645 -0.05181475
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Energy: -228.55362576 -228.45792854
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -228.752429335107
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Nuclear energy 161.10822978
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Kinetic energy 228.57552457
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One electron energy -629.56107979
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Two electron energy 239.70042067
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Virial ratio 2.00077394
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!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 0.36325311
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Dipole moment /Debye 0.00000000 0.00000000 0.92323685
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -228.553625757313
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.98622251
|
|
One electron energy -629.06403968
|
|
Two electron energy 239.40218414
|
|
Virial ratio 1.99811082
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.47183637
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.19920988
|
|
|
|
Results for state 2.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 2.1 Triplet Energy -228.457928542073
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.44440929
|
|
One electron energy -628.30101878
|
|
Two electron energy 238.73486046
|
|
Virial ratio 2.00005918
|
|
|
|
!MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 -0.37047252
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.94158555
|
|
|
|
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> 0.363253113281 au = 0.923236847652 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> 0.471836368439 au = 1.199209877297 Debye
|
|
!MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> -0.370472520667 au = -0.941585549077 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.65156 5 1 s 0.99859
|
|
2.1 2.00000 -11.27717 1 1 s 1.00047
|
|
3.1 2.00000 -11.22328 3 1 s 1.00063
|
|
4.1 2.00000 -1.47383 1 2 s 0.36933 3 4 s -0.31307 5 2 s 0.80821
|
|
5.1 2.00000 -1.08595 1 2 s 0.32365 1 1 pz 0.29285 3 2 s 0.76629 5 2 s -0.32438
|
|
6.1 2.00000 -0.78135 1 2 s -0.58950 3 2 s 0.35021 3 1 pz 0.36992 3 1 py -0.25140
|
|
5 2 s 0.25983 6 1 s -0.46201 6 3 s 0.25378 8 1 s 0.30645
|
|
7.1 2.00000 -0.74375 1 1 py 0.46529 3 1 pz 0.29690 5 1 pz -0.43667 6 1 s 0.48355
|
|
8 1 s 0.38647
|
|
8.1 2.00000 -0.57536 3 1 pz 0.40828 3 1 py 0.40718 5 1 pz 0.64925 8 1 s 0.53132
|
|
9.1 2.00000 -0.54184 1 1 pz 0.50463 3 1 pz -0.27393 3 1 py 0.70918 5 1 pz -0.25901
|
|
6 1 s -0.43153
|
|
1.2 1.95008 -0.62144 1 1 px 0.42417 5 1 px 0.70780
|
|
2.2 1.65036 -0.35160 3 1 px 0.67915 5 1 px -0.49885
|
|
3.2 0.40713 0.10647 1 1 px 0.78388 3 1 px -0.46290 5 1 px -0.48386
|
|
1.3 2.00000 -11.27720 1 1 s 1.00087
|
|
2.3 2.00000 -11.22234 3 1 s 1.00018
|
|
3.3 2.00000 -1.00682 1 2 s 0.77519 3 2 s 0.38376 5 1 py 0.35188 6 1 s 0.30664
|
|
6 3 s -0.27936
|
|
4.3 2.00000 -0.81209 1 1 pz 0.49555 3 2 s 0.57448 3 1 py 0.25366 5 1 py -0.45022
|
|
8 1 s 0.40597 8 3 s -0.27731
|
|
5.3 2.00000 -0.61240 1 4 s 0.25432 1 5 s 0.33743 1 1 py 0.57898 3 5 s -0.41223
|
|
5 1 py -0.47772 6 1 s 0.64507 6 3 s -0.42781 8 1 s -0.33598
|
|
6.3 2.00000 -0.57509 1 4 s 0.25641 1 1 py 0.32137 1 1 pz -0.47608 3 4 s 0.31806
|
|
3 5 s 0.30292 3 1 pz 0.63189 6 1 s 0.37686 8 1 s 0.62493
|
|
8 3 s -0.36929
|
|
1.4 1.63969 -0.27853 1 1 px 0.75847 3 1 px 0.48070
|
|
2.4 0.35275 0.18459 1 1 px -0.61003 3 1 px 0.82864 3 3 px 0.33253 3 4 px 0.42874
|
|
|
|
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 0.96588282
|
|
222 00 -0.13855857
|
|
2ab ba -0.08318460
|
|
2ba ab -0.08318460
|
|
220 02 -0.07870186
|
|
202 20 -0.07174574
|
|
200 22 -0.07161509
|
|
|
|
Energy: -228.75242934
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
220 aa 0.69051393 0.63734409
|
|
2aa 20 -0.67144488 0.67300566
|
|
a2a 20 -0.06860312 -0.32153004
|
|
2aa ab -0.10456872 -0.04029333
|
|
2aa 02 0.10306586 -0.06507858
|
|
202 aa -0.10161065 -0.04876696
|
|
2ab aa 0.09585118 -0.06555148
|
|
2ba aa -0.08229817 0.09530428
|
|
2aa ba 0.09101571 0.01054053
|
|
a2a ba 0.07265333 -0.00069319
|
|
a2a ab -0.02238902 0.05472988
|
|
b2a aa -0.04573645 -0.05181475
|
|
|
|
Energy: -228.55362576 -228.45792854
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 35.78 6.48 29.17 0.01
|
|
REAL TIME * 41.62 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Valence orbitals related to previous ones by unitary transformation. Operators transformed.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.75242934
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30284479
|
|
Zeroth-order valence energy: -18.74237885
|
|
Zeroth-order total energy: -123.93699386
|
|
First-order energy: -104.81543547
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.04778506 -0.01433552 -228.76676485 -0.01433552 -0.77975859 0.48D-01 0.16D+00 1.27
|
|
2 1 1 1.20433707 -0.83612890 -229.58855824 -0.82179338 0.00208477 0.76D-04 0.89D-04 1.64
|
|
3 1 1 1.20204694 -0.83582145 -229.58825078 0.00030746 -0.00021371 0.34D-06 0.13D-06 2.01
|
|
4 1 1 1.20214139 -0.83585072 -229.58828006 -0.00002928 0.00000639 0.69D-09 0.10D-08 2.38
|
|
5 1 1 1.20213751 -0.83584956 -229.58827890 0.00000116 -0.00000060 0.79D-11 0.19D-11 2.75
|
|
6 1 1 1.20213772 -0.83584962 -229.58827896 -0.00000006 0.00000002 0.17D-13 0.38D-13 3.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20213772 -0.77520831 -229.52763764
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00198198 0.00090067
|
|
Space S -0.11498689 0.04593841
|
|
Space P -0.65823944 0.15529863
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.0%
|
|
S 5.5% 2.3%
|
|
P 0.6% 37.9% 10.3%
|
|
|
|
Initialization: 38.3%
|
|
Other: 4.2%
|
|
|
|
Total CPU: 3.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00090067 gnorms= 0.04593841 gnormp= 0.15529863 gnorm= 1.20213772
|
|
ecorri= -0.00198198 ecorrs= -0.11498689 ecorrp= -0.65823944 ecorr= -0.83584962
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9658828
|
|
222222222222200 -0.1385586
|
|
2222222/\2222/\ 0.1321363
|
|
222222220222202 -0.0787017
|
|
222222202222220 -0.0717457
|
|
222222200222222 -0.0716152
|
|
222222/2/2222\\ 0.0696094
|
|
2222222//2222\\ 0.0592933
|
|
|
|
|
|
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 0.00090067 -0.00198198 0.83157558
|
|
Singles 0.04593841 -0.11498689 -0.24796367
|
|
Pairs 0.15529863 -0.65823944 -1.41946153
|
|
Total 1.20213772 -0.77520831 -0.83584962
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.75242934
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.99279454
|
|
One electron energy -628.96667875
|
|
Two electron energy 238.27017001
|
|
Virial quotient -1.00260045
|
|
Correlation energy -0.83584962
|
|
!RSPT2 STATE 1.1 Energy -229.588278958920
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.30841961
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.78387311
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.459240572475
|
|
|
|
Correlation energy -0.84968444
|
|
!RSPT3 STATE 1.1 Energy -229.602113775401
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 51.40 15.62 6.48 29.17 0.01
|
|
REAL TIME * 58.13 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 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: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.55362576
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 506826
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 3103966
|
|
Total number of uncontracted configurations: 146218384
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30284479
|
|
Zeroth-order valence energy: -18.26407186
|
|
Zeroth-order total energy: -123.45868687
|
|
First-order energy: -105.09493889
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.05318235 -0.01595470 -228.56958046 -0.01595470 -0.78641147 0.53D-01 0.16D+00 0.20
|
|
2 1 1 1.21533574 -0.84757648 -229.40120224 -0.83162178 0.00157742 0.13D-03 0.86D-04 0.69
|
|
3 1 1 1.21412346 -0.84764623 -229.40127199 -0.00006975 -0.00016949 0.73D-06 0.43D-06 1.19
|
|
4 1 1 1.21428221 -0.84769562 -229.40132138 -0.00004939 0.00000661 0.89D-08 0.33D-08 1.69
|
|
5 1 1 1.21427686 -0.84769403 -229.40131979 0.00000159 -0.00000077 0.11D-09 0.42D-10 2.20
|
|
6 1 1 1.21427753 -0.84769423 -229.40131999 -0.00000020 0.00000004 0.23D-11 0.52D-12 2.70
|
|
7 1 1 1.21427751 -0.84769423 -229.40131998 0.00000001 -0.00000001 0.33D-13 0.97D-14 3.19
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21427751 -0.78341097 -229.33703673
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00151115 0.00075968
|
|
Space S -0.11326284 0.05162496
|
|
Space P -0.66863698 0.16189287
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.9%
|
|
S 6.3% 6.9%
|
|
P 0.6% 63.3% 12.2%
|
|
|
|
Initialization: 3.8%
|
|
Other: 6.0%
|
|
|
|
Total CPU: 3.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00075968 gnorms= 0.05162496 gnormp= 0.16189287 gnorm= 1.21427751
|
|
ecorri= -0.00151115 ecorrs= -0.11326284 ecorrp= -0.66863698 ecorr= -0.84769423
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222// 0.6905139
|
|
2222222//222220 -0.6714449
|
|
2222222/\2222// 0.1259706
|
|
2222222//2222/\ -0.1207455
|
|
2222222//222202 0.1030658
|
|
2222222022222// -0.1016107
|
|
222222/2/2222\/ 0.0798416
|
|
2222222//2222\/ 0.0687810
|
|
222222/2/222220 -0.0686030
|
|
|
|
|
|
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 0.00075968 -0.00151115 0.84442392
|
|
Singles 0.05162496 -0.11326284 -0.24511338
|
|
Pairs 0.16189287 -0.66863698 -1.44700477
|
|
Total 1.21427751 -0.78341097 -0.84769423
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.55362576
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.41690931
|
|
One electron energy -628.60221257
|
|
Two electron energy 238.09266280
|
|
Virial quotient -0.99993205
|
|
Correlation energy -0.84769423
|
|
!RSPT2 STATE 1.1 Energy -229.401319983083
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.36644419
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.93134722
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.253572415182
|
|
|
|
Correlation energy -0.84992949
|
|
!RSPT3 STATE 1.1 Energy -229.403555245211
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 69.15 17.75 15.62 6.48 29.17 0.01
|
|
REAL TIME * 76.71 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 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: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -228.45792854
|
|
1 -228.55362576
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-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: 506826
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 3103966
|
|
Total number of uncontracted configurations: 146218384
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.38D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30284479
|
|
Zeroth-order valence energy: -18.74177871
|
|
Zeroth-order total energy: -123.93639372
|
|
First-order energy: -104.52153482
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.08893747 -0.02668124 -228.48460978 -0.02668124 -0.83157263 0.89D-01 0.16D+00 0.22
|
|
2 1 2 1.25050169 -0.90693979 -229.36486833 -0.88025855 0.00184149 0.27D-03 0.17D-03 0.72
|
|
3 1 2 1.25042181 -0.90767756 -229.36560611 -0.00073778 -0.00032521 0.69D-05 0.11D-05 1.21
|
|
4 1 2 1.25066806 -0.90775675 -229.36568529 -0.00007918 0.00001577 0.82D-07 0.29D-07 1.72
|
|
5 1 2 1.25067744 -0.90775965 -229.36568819 -0.00000290 -0.00000296 0.59D-08 0.44D-09 2.22
|
|
6 1 2 1.25067872 -0.90776003 -229.36568858 -0.00000039 0.00000021 0.91D-10 0.25D-10 2.72
|
|
7 1 2 1.25067899 -0.90776011 -229.36568866 -0.00000008 -0.00000007 0.69D-11 0.44D-12 3.21
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.25067899 -0.83255642 -229.29048496
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00215646 0.00110403
|
|
Space S -0.16401233 0.08680592
|
|
Space P -0.66638763 0.16276904
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 6.8% 6.8%
|
|
P 0.6% 62.4% 12.7%
|
|
|
|
Initialization: 3.4%
|
|
Other: 5.3%
|
|
|
|
Total CPU: 3.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00110403 gnorms= 0.08680592 gnormp= 0.16276904 gnorm= 1.25067899
|
|
ecorri= -0.00215646 ecorrs= -0.16401233 ecorrp= -0.66638763 ecorr= -0.90776011
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.6730057
|
|
2222222202222// 0.6373441
|
|
222222/2/222220 -0.3215301
|
|
2222222/\2222// -0.1137422
|
|
2222222//222202 -0.0650786
|
|
222222/2/2222/\ 0.0631966
|
|
|
|
|
|
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 0.00110403 -0.00215646 0.90305760
|
|
Singles 0.08680592 -0.16401233 -0.35765468
|
|
Pairs 0.16276904 -0.66638761 -1.45316303
|
|
Total 1.25067899 -0.83255640 -0.90776011
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.45792854
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.12537709
|
|
One electron energy -627.89532109
|
|
Two electron energy 237.42140265
|
|
Virial quotient -1.00104882
|
|
Correlation energy -0.90776011
|
|
!RSPT2 STATE 2.1 Energy -229.365688655627
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.26190178
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.66564432
|
|
|
|
!RSPT expec <2.1|H|2.1> -229.170793435193
|
|
|
|
Correlation energy -0.89156516
|
|
!RSPT3 STATE 2.1 Energy -229.349493700362
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 86.85 17.70 17.75 15.62 6.48 29.17 0.01
|
|
REAL TIME * 95.25 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.75242934
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30284479
|
|
Zeroth-order valence energy: -12.30789843
|
|
Zeroth-order total energy: -117.50251344
|
|
First-order energy: -111.24991589
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.04592562 -0.01377768 -228.76620702 -0.01377768 -0.77704898 0.46D-01 0.16D+00 0.18
|
|
2 1 1 1.20200598 -0.83287858 -229.58530792 -0.81910090 0.00199283 0.60D-04 0.84D-04 0.54
|
|
3 1 1 1.19977012 -0.83256491 -229.58499425 0.00031367 -0.00020232 0.28D-06 0.11D-06 0.90
|
|
4 1 1 1.19985735 -0.83259191 -229.58502125 -0.00002700 0.00000576 0.47D-09 0.88D-09 1.28
|
|
5 1 1 1.19985390 -0.83259088 -229.58502021 0.00000103 -0.00000054 0.59D-11 0.14D-11 1.64
|
|
6 1 1 1.19985407 -0.83259093 -229.58502026 -0.00000005 0.00000002 0.10D-13 0.30D-13 2.00
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.19985407 -0.77263471 -229.52506404
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00194861 0.00086784
|
|
Space S -0.11325161 0.04425731
|
|
Space P -0.65743449 0.15472891
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.0% 4.0%
|
|
P 1.0% 58.5% 16.0%
|
|
|
|
Initialization: 5.0%
|
|
Other: 8.0%
|
|
|
|
Total CPU: 2.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00086784 gnorms= 0.04425731 gnormp= 0.15472891 gnorm= 1.19985407
|
|
ecorri= -0.00194861 ecorrs= -0.11325161 ecorrp= -0.65743449 ecorr= -0.83259093
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9658828
|
|
222222222222200 -0.1385586
|
|
2222222/\2222/\ 0.1321363
|
|
222222220222202 -0.0787017
|
|
222222202222220 -0.0717457
|
|
222222200222222 -0.0716152
|
|
222222/2/2222\\ 0.0696094
|
|
2222222//2222\\ 0.0592933
|
|
|
|
|
|
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 0.00086784 -0.00194861 0.82839128
|
|
Singles 0.04425731 -0.11325161 -0.24407980
|
|
Pairs 0.15472891 -0.65743449 -1.41690241
|
|
Total 1.19985407 -0.77263471 -0.83259093
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.75242934
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.00486357
|
|
One electron energy -629.00027699
|
|
Two electron energy 238.30702695
|
|
Virial quotient -1.00253338
|
|
Correlation energy -0.83259093
|
|
!RSPT2 STATE 1.1 Energy -229.585020263348
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.31572006
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.80242779
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.460372493264
|
|
|
|
Correlation energy -0.84942847
|
|
!RSPT3 STATE 1.1 Energy -229.601857808239
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 101.21 14.35 17.70 17.75 15.62 6.48 29.17 0.01
|
|
REAL TIME * 110.40 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 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: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.55362576
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 506826
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 3103966
|
|
Total number of uncontracted configurations: 146218384
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30284479
|
|
Zeroth-order valence energy: -12.16313840
|
|
Zeroth-order total energy: -117.35775341
|
|
First-order energy: -111.19587235
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.04332728 -0.01299818 -228.56662394 -0.01299818 -0.77196235 0.43D-01 0.16D+00 0.20
|
|
2 1 1 1.20160489 -0.82924769 -229.38287345 -0.81624950 0.00140707 0.85D-04 0.65D-04 0.69
|
|
3 1 1 1.20039898 -0.82924646 -229.38287222 0.00000123 -0.00012723 0.26D-06 0.26D-06 1.18
|
|
4 1 1 1.20053412 -0.82928811 -229.38291386 -0.00004165 0.00000455 0.21D-08 0.11D-08 1.68
|
|
5 1 1 1.20052933 -0.82928667 -229.38291243 0.00000143 -0.00000040 0.96D-11 0.91D-11 2.17
|
|
6 1 1 1.20052978 -0.82928681 -229.38291257 -0.00000013 0.00000002 0.10D-12 0.49D-13 2.67
|
|
7 1 1 1.20052976 -0.82928680 -229.38291256 0.00000001 -0.00000000 0.54D-15 0.37D-15 3.16
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20052976 -0.76912787 -229.32275363
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00138318 0.00063174
|
|
Space S -0.10469229 0.04210612
|
|
Space P -0.66305241 0.15779190
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.9%
|
|
S 7.3% 7.0%
|
|
P 0.6% 63.0% 12.3%
|
|
|
|
Initialization: 3.8%
|
|
Other: 5.1%
|
|
|
|
Total CPU: 3.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00063174 gnorms= 0.04210612 gnormp= 0.15779190 gnorm= 1.20052976
|
|
ecorri= -0.00138318 ecorrs= -0.10469229 ecorrp= -0.66305241 ecorr= -0.82928680
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222// 0.6905139
|
|
2222222//222220 -0.6714449
|
|
2222222/\2222// 0.1259706
|
|
2222222//2222/\ -0.1207455
|
|
2222222//222202 0.1030658
|
|
2222222022222// -0.1016107
|
|
222222/2/2222\/ 0.0798416
|
|
2222222//2222\/ 0.0687810
|
|
222222/2/222220 -0.0686030
|
|
|
|
|
|
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 0.00063174 -0.00138318 0.82630407
|
|
Singles 0.04210612 -0.10469228 -0.22576202
|
|
Pairs 0.15779190 -0.66305241 -1.42982885
|
|
Total 1.20052976 -0.76912787 -0.82928680
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.55362576
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.41695446
|
|
One electron energy -628.62635517
|
|
Two electron energy 238.13521283
|
|
Virial quotient -0.99985162
|
|
Correlation energy -0.82928680
|
|
!RSPT2 STATE 1.1 Energy -229.382912559583
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.38407394
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.97615464
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.259189450482
|
|
|
|
Correlation energy -0.84705021
|
|
!RSPT3 STATE 1.1 Energy -229.400675971504
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 118.71 17.50 14.35 17.70 17.75 15.62 6.48 29.17 0.01
|
|
REAL TIME * 128.77 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 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: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -228.45792854
|
|
1 -228.55362576
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-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: 506826
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 3103966
|
|
Total number of uncontracted configurations: 146218384
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.38D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30284479
|
|
Zeroth-order valence energy: -12.64113943
|
|
Zeroth-order total energy: -117.83575444
|
|
First-order energy: -110.62217410
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.06552195 -0.01965659 -228.47758513 -0.01965659 -0.80890310 0.66D-01 0.16D+00 0.22
|
|
2 1 2 1.22322994 -0.87664127 -229.33456981 -0.85698469 0.00159828 0.15D-03 0.99D-04 0.71
|
|
3 1 2 1.22302926 -0.87715817 -229.33508671 -0.00051689 -0.00018690 0.56D-06 0.55D-06 1.20
|
|
4 1 2 1.22324903 -0.87722638 -229.33515492 -0.00006821 0.00000908 0.81D-08 0.19D-08 1.69
|
|
5 1 2 1.22325102 -0.87722699 -229.33515553 -0.00000061 -0.00000058 0.34D-10 0.43D-10 2.19
|
|
6 1 2 1.22325207 -0.87722731 -229.33515585 -0.00000032 0.00000007 0.87D-12 0.14D-12 2.68
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.22325207 -0.81025168 -229.26818023
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00195913 0.00090233
|
|
Space S -0.14780430 0.06393115
|
|
Space P -0.66048825 0.15841859
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 6.3% 6.7%
|
|
P 0.7% 61.6% 11.9%
|
|
|
|
Initialization: 4.1%
|
|
Other: 6.3%
|
|
|
|
Total CPU: 2.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00090233 gnorms= 0.06393115 gnormp= 0.15841859 gnorm= 1.22325207
|
|
ecorri= -0.00195913 ecorrs= -0.14780430 ecorrp= -0.66048825 ecorr= -0.87722731
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.6730057
|
|
2222222202222// 0.6373441
|
|
222222/2/222220 -0.3215301
|
|
2222222/\2222// -0.1137422
|
|
2222222//222202 -0.0650786
|
|
222222/2/2222/\ 0.0631966
|
|
|
|
|
|
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 0.00090233 -0.00195913 0.87298512
|
|
Singles 0.06393115 -0.14780429 -0.32004367
|
|
Pairs 0.15841859 -0.66048823 -1.43016875
|
|
Total 1.22325207 -0.81025165 -0.87722731
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.45792854
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.13387184
|
|
One electron energy -628.00020509
|
|
Two electron energy 237.55681946
|
|
Virial quotient -1.00087846
|
|
Correlation energy -0.87722731
|
|
!RSPT2 STATE 2.1 Energy -229.335155847515
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.27461815
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.69796400
|
|
|
|
!RSPT expec <2.1|H|2.1> -229.183324412738
|
|
|
|
Correlation energy -0.88734200
|
|
!RSPT3 STATE 2.1 Energy -229.345270546307
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 135.88 17.17 17.50 14.35 17.70 17.75 15.62 6.48 29.17 0.01
|
|
REAL TIME * 146.74 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -229.345270546307
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-229.34527055 -229.40067597 -229.60185781 -229.34949370 -229.40355525 -229.60211378 -228.45792854
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|