1266 lines
56 KiB
Plaintext
1266 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1196888/molpro.AEDvFshyX2/
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Global scratch directory : /state/partition1/1196888/molpro.AEDvFshyX2/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196888/molpro.AEDvFshyX2/
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id : irsamc
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Nodes nprocs
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compute-12-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*) calculation adding 3 3px
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memory,2000,m
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file,2,triaz_sa2cas9_avtz_a1p.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 -2.11414732 -1.22060353
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C 0.00000000 0.00000000 2.44120705
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C 0.00000000 2.11414732 -1.22060353
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N 0.00000000 -2.24624733 1.29687150
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N 0.00000000 2.24624733 1.29687150
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N 0.00000000 0.00000000 -2.59374300
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H 0.00000000 3.88296710 -2.24183210
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H 0.00000000 -3.88296710 -2.24183210
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H 0.00000000 0.00000000 4.48366420}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,6,7,3
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closed,11,0,7,0
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wf,42,1,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3,maxiti=200
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wf,42,1,0}
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{RS3,shift=0.3,maxiti=200
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wf,42,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,1,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.11 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 * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*) calculation ad
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64 bit serial version DATE: 28-Jan-22 TIME: 17:34:20
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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 triaz_sa2cas9_avtz_a1p.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 = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 0.00000015 0.00000330
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.43544141
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_LUMO = 2.40000000
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_ELUMO = 0.09798034
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_ENERGY(1:2) = -278.87661721 -278.57514092
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.10772655
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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 = 02-Dec-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/TRIAZINE/molpro.xml
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_PGROUP = C2v
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_TIME = 10:04:00
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000116 -0.00000116
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.00000006 -0.00000006
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = 0.00000436
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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 * 0.12 0.01
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REAL TIME * 0.20 SEC
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DISK USED * 31.73 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 -2.114147320 -1.220603530
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2 C 6.00 0.000000000 2.114147320 -1.220603530
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3 C 6.00 0.000000000 0.000000000 2.441207050
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4 N 7.00 0.000000000 -2.246247330 1.296871500
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5 N 7.00 0.000000000 2.246247330 1.296871500
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6 N 7.00 0.000000000 0.000000000 -2.593743000
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7 H 1.00 0.000000000 3.882967100 -2.241832100
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8 H 1.00 0.000000000 -3.882967100 -2.241832100
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9 H 1.00 0.000000000 0.000000000 4.483664200
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Bond lengths in Bohr (Angstrom)
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1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
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( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
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2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
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( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
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Bond angles
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1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
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4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
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5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 483
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NUMBER OF SYMMETRY AOS: 423
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NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 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: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 212.10772655
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Eigenvalues of metric
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1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
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2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
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3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
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4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01
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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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2545.156 MB (compressed) written to integral file ( 59.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.70 SEC, REAL TIME: 11.81 SEC
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SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.34 SEC, REAL TIME: 6.87 SEC
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FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 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 2190.55 500 700 610 900 950 970 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 * 37.83 37.71 0.01
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REAL TIME * 44.68 SEC
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DISK USED * 7.44 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: 18 ( 11 0 7 0 )
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Number of active orbitals: 9 ( 0 6 0 3 )
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Number of external orbitals: 318 ( 114 60 96 48 )
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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: 2
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Number of CSFs: 1292 (3560 determinants, 7056 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000 0.50000
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Number of orbital rotations: 2430 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 504 active/virtual )
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Total number of variables: 9550
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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 33 57 0 -278.72587907 -278.72587907 -0.00000000 0.00002988 0.00000001 0.00000001 0.10E-04 6.98
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.79E-08)
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Final energy: -278.72587907
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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 4 1 s -0.57674 6 1 s 0.81541
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2.1 2.00000 0.00000 4 1 s 0.81566 6 1 s 0.57691
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3.1 2.00000 0.00000 1 1 s -0.57585 3 1 s 0.81850
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4.1 2.00000 0.00000 1 1 s 0.81846 3 1 s 0.57582
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5.1 2.00000 0.00000 1 2 s 0.47753 3 2 s 0.33766 4 2 s 0.54059 6 2 s 0.38226
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6.1 2.00000 0.00000 1 2 s 0.27520 3 2 s -0.38920 4 2 s -0.44355 6 2 s 0.62728
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7.1 2.00000 0.00000 1 2 s -0.38997 1 1 pz -0.29595 3 2 s 0.55150 4 1 pz 0.40223
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6 2 s 0.27447 9 1 s 0.30896
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8.1 2.00000 0.00000 1 1 pz 0.25684 1 1 py 0.44486 3 1 pz -0.36323 7 1 s -0.56212
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7 3 s 0.27894 9 1 s -0.39748
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9.1 2.00000 0.00000 1 1 pz 0.31672 1 1 py 0.28140 3 1 pz 0.56860 4 1 py -0.34894
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6 1 pz 0.26760 7 1 s -0.38916 9 1 s 0.55036 9 3 s -0.34910
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10.1 2.00000 0.00000 1 2 s 0.34991 4 2 s -0.50282 4 1 py 0.42421 6 2 s -0.35555
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6 1 pz 0.34637 7 1 s 0.31804
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11.1 2.00000 0.00000 1 1 pz 0.37050 4 1 pz -0.49389 6 1 pz -0.64461
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1.2 1.00000 0.00000 1 1 px 0.44718 3 1 px 0.31620 4 1 px 0.48009 6 1 px 0.33948
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2.2 1.00000 0.00000 1 1 px 0.26700 3 1 px -0.37760 4 1 px -0.42412 6 1 px 0.59980
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3.2 1.00000 0.00000 1 1 px -0.49094 3 1 px 0.69430 4 1 px -0.29363 6 1 px 0.41526
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4.2 1.00000 0.00000 1 1 px -0.64893 3 1 px -0.45887 4 1 px 0.88086 6 1 px 0.62286
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5.2 1.00000 0.00000 4 1 px 0.70147 4 3 px -0.48944 4 4 px -0.27849 6 1 px -0.99202
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6 3 px 0.69216 6 4 px 0.39384
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6.2 1.00000 0.00000 1 1 px -0.83672 3 1 px -0.59165 4 1 px -0.53628 4 3 px 0.75209
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4 4 px 0.26273 6 1 px -0.37922 6 3 px 0.53181
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1.3 2.00000 0.00000 4 1 s 0.99876
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2.3 2.00000 0.00000 1 1 s 1.00077
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3.3 2.00000 0.00000 1 2 s 0.47667 3 1 py -0.26219 4 2 s 0.76826
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4.3 2.00000 0.00000 1 2 s -0.67545 3 1 py -0.30782 4 2 s 0.33615 6 1 py 0.37951
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7 1 s 0.37839
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5.3 2.00000 0.00000 1 1 py 0.29858 1 1 pz -0.51716 3 1 py -0.42226 4 1 py 0.28932
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4 1 pz 0.50113 6 1 py -0.40917
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6.3 2.00000 0.00000 1 1 py 0.64166 1 1 pz 0.28140 4 1 pz -0.34894 6 1 py -0.30222
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7 1 s 0.67404 7 3 s -0.42755
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7.3 2.00000 0.00000 3 1 py -0.31782 4 2 s -0.27709 4 1 py 0.77237 6 1 py 0.25078
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7 1 s -0.29814
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1.4 1.00000 0.00000 1 1 px 0.46246 4 1 px 0.73460
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2.4 1.00000 0.00000 1 1 px 0.85034 4 1 px -0.50859
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3.4 1.00000 0.00000 1 3 px 0.25445 1 4 px 0.26765 4 1 px 1.21497 4 3 px -0.84773
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4 4 px -0.48236
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CI Coefficients of symmetry 1
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=============================
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220000 200 0.92675944 -0.25547752
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220000 ba0 -0.09061180 -0.43845483
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220000 ab0 0.09061180 0.43845483
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2ab000 200 -0.09061041 -0.43845480
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2ba000 200 0.09061041 0.43845480
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2ba000 ba0 -0.08586571 -0.13383405
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2ab000 ab0 -0.08586571 -0.13383405
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202000 200 -0.11590576 -0.09281133
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220000 020 -0.11590543 -0.09281066
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2bb000 aa0 0.08370261 0.10020773
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2aa000 bb0 0.08370261 0.10020773
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abba00 200 -0.05773188 -0.04915146
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baab00 200 -0.05773188 -0.04915146
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a20a00 bb0 0.05773183 0.04915184
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b20b00 aa0 0.05773183 0.04915184
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Energy: -278.87661722 -278.57514091
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -278.876617220728
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Nuclear energy 212.10772655
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Kinetic energy 278.52944946
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One electron energy -797.64269554
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Two electron energy 306.65835176
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Virial ratio 2.00124643
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00000002
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -278.575140913214
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.79391971
|
|
One electron energy -796.96419086
|
|
Two electron energy 306.28132339
|
|
Virial ratio 1.99921527
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.00000005
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00000012
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <2.1|DMZ|2.1> -0.000000048895 au = -0.000000124271 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> 0.000000025409 au = 0.000000064578 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.58552 4 1 s -0.57662 6 1 s 0.81549
|
|
2.1 2.00000 -15.58548 4 1 s 0.81574 6 1 s 0.57680
|
|
3.1 2.00000 -11.33488 1 1 s -0.57787 3 1 s 0.81708
|
|
4.1 2.00000 -11.33487 1 1 s 0.81703 3 1 s 0.57784
|
|
5.1 2.00000 -1.36657 1 2 s 0.47753 3 2 s 0.33766 4 2 s 0.54059 6 2 s 0.38226
|
|
6.1 2.00000 -1.21814 1 2 s 0.27520 3 2 s -0.38920 4 2 s -0.44355 6 2 s 0.62728
|
|
7.1 2.00000 -0.93387 1 2 s -0.38997 1 1 pz -0.29595 3 2 s 0.55150 4 1 pz 0.40223
|
|
6 2 s 0.27447 9 1 s 0.30896
|
|
8.1 2.00000 -0.76261 1 1 pz 0.25684 1 1 py 0.44486 3 1 pz -0.36323 7 1 s -0.56212
|
|
7 3 s 0.27894 9 1 s -0.39748
|
|
9.1 2.00000 -0.61550 1 1 pz 0.31672 1 1 py 0.28140 3 1 pz 0.56860 4 1 py -0.34894
|
|
6 1 pz 0.26760 7 1 s -0.38916 9 1 s 0.55036 9 3 s -0.34910
|
|
10.1 2.00000 -0.58013 1 2 s 0.34991 4 2 s -0.50282 4 1 py 0.42421 6 2 s -0.35555
|
|
6 1 pz 0.34637 7 1 s 0.31804
|
|
11.1 2.00000 -0.44340 1 1 pz 0.37050 4 1 pz -0.49389 6 1 pz -0.64461
|
|
1.2 1.94732 -0.59359 1 1 px 0.43755 3 1 px 0.30939 4 1 px 0.48058 6 1 px 0.33982
|
|
2.2 1.67555 -0.40285 1 1 px 0.28678 3 1 px -0.40556 4 1 px -0.40314 6 1 px 0.57013
|
|
3.2 0.31613 0.05735 1 1 px -0.47814 3 1 px 0.67620 4 1 px -0.28996 6 1 px 0.41007
|
|
4.2 0.04720 0.35442 1 1 px -0.78781 3 1 px -0.55707 4 1 px 0.77070 6 1 px 0.54497
|
|
5.2 0.00559 0.59410 1 1 px -0.71350 3 1 px -0.50452 4 1 px -0.68490 4 3 px 0.76813
|
|
4 4 px 0.25711 6 1 px -0.48429 6 3 px 0.54315
|
|
6.2 0.00826 0.76297 4 1 px 0.71523 4 3 px -0.48750 4 4 px -0.27516 6 1 px -1.01148
|
|
6 3 px 0.68942 6 4 px 0.38913
|
|
1.3 2.00000 -15.58552 4 1 s 0.99876
|
|
2.3 2.00000 -11.33488 1 1 s 1.00077
|
|
3.3 2.00000 -1.21814 1 2 s 0.47667 3 1 py -0.26219 4 2 s 0.76826
|
|
4.3 2.00000 -0.93387 1 2 s -0.67545 3 1 py -0.30782 4 2 s 0.33615 6 1 py 0.37951
|
|
7 1 s 0.37839
|
|
5.3 2.00000 -0.74830 1 1 py 0.29858 1 1 pz -0.51716 3 1 py -0.42226 4 1 py 0.28932
|
|
4 1 pz 0.50113 6 1 py -0.40917
|
|
6.3 2.00000 -0.61550 1 1 py 0.64166 1 1 pz 0.28140 4 1 pz -0.34894 6 1 py -0.30222
|
|
7 1 s 0.67404 7 3 s -0.42755
|
|
7.3 2.00000 -0.44340 3 1 py -0.31782 4 2 s -0.27709 4 1 py 0.77237 6 1 py 0.25078
|
|
7 1 s -0.29814
|
|
1.4 1.67555 -0.40285 1 1 px 0.49671 4 1 px 0.69826
|
|
2.4 0.31613 0.05735 1 1 px 0.82817 4 1 px -0.50223
|
|
3.4 0.00826 0.76297 1 3 px 0.25102 1 4 px 0.26411 4 1 px 1.23881 4 3 px -0.84437
|
|
4 4 px -0.47658
|
|
|
|
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
|
|
=============================
|
|
|
|
220000 200 0.93767347 -0.18812016
|
|
220000 ba0 -0.05275418 -0.44816305
|
|
220000 ab0 0.05275418 0.44816305
|
|
2ab000 200 -0.05275418 -0.44816301
|
|
2ba000 200 0.05275418 0.44816301
|
|
220000 020 -0.12082853 -0.12954339
|
|
202000 200 -0.12082853 -0.12954335
|
|
2bb000 aa0 0.08269709 0.09937287
|
|
2aa000 bb0 0.08269709 0.09937287
|
|
2ba000 ba0 -0.07879485 -0.09570495
|
|
2ab000 ab0 -0.07879485 -0.09570495
|
|
abba00 200 -0.05858685 -0.05143204
|
|
baab00 200 -0.05858685 -0.05143204
|
|
a20a00 bb0 0.05858685 0.05143205
|
|
b20b00 aa0 0.05858685 0.05143205
|
|
|
|
Energy: -278.87661722 -278.57514091
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 49.58 11.75 37.71 0.01
|
|
REAL TIME * 57.40 SEC
|
|
DISK USED * 7.44 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: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.98 sec, npass= 1 Memory used: 7.34 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.87661722
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 68067612
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 74117525
|
|
Total number of uncontracted configurations: 8759895338
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79954650
|
|
Zeroth-order valence energy: -22.39919881
|
|
Zeroth-order total energy: -146.09101876
|
|
First-order energy: -132.78559846
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.75 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07642191 -0.02292657 -278.89954379 -0.02292657 -0.89253977 0.76D-01 0.16D+00 177.57
|
|
2 1 1 1.23323995 -0.96216274 -279.83877996 -0.93923617 0.00213836 0.16D-03 0.40D-03 353.93
|
|
3 1 1 1.23228740 -0.96363146 -279.84024868 -0.00146871 -0.00140625 0.12D-04 0.26D-05 530.21
|
|
4 1 1 1.23241019 -0.96370712 -279.84032434 -0.00007566 0.00006335 0.11D-06 0.34D-06 708.31
|
|
5 1 1 1.23241803 -0.96371069 -279.84032791 -0.00000358 -0.00003294 0.16D-07 0.38D-08 883.07
|
|
6 1 1 1.23242063 -0.96371152 -279.84032874 -0.00000083 0.00000178 0.22D-09 0.55D-09 1059.05
|
|
7 1 1 1.23242108 -0.96371165 -279.84032887 -0.00000013 -0.00000104 0.31D-10 0.10D-10 1235.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23242108 -0.89398533 -279.77060255
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00763043 0.00333453
|
|
Space S -0.20578856 0.07512677
|
|
Space P -0.68056633 0.15395978
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.6%
|
|
S 9.7% 5.7%
|
|
P 0.0% 69.7% 0.1%
|
|
|
|
Initialization: 1.9%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1235.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00333453 gnorms= 0.07512677 gnormp= 0.15395978 gnorm= 1.23242108
|
|
ecorri= -0.00763043 ecorrs= -0.20578856 ecorrp= -0.68056633 ecorr= -0.96371165
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9376735
|
|
22222222//00022222\\0 0.1432357
|
|
222222222000022222020 -0.1208287
|
|
222222220200022222200 -0.1208281
|
|
2222222/20/0022222\\0 0.1014755
|
|
2222222/\/\0022222200 0.1004363
|
|
22222222/\00022222/\0 -0.0748925
|
|
222222222000022222/\0 0.0746057
|
|
22222222/\00022222200 -0.0746055
|
|
|
|
|
|
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 0.00333453 -0.00763043 0.94726059
|
|
Singles 0.07512677 -0.20578858 -0.44367807
|
|
Pairs 0.15395978 -0.68056638 -1.46729417
|
|
Total 1.23242108 -0.89398539 -0.96371165
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87661722
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.11433799
|
|
One electron energy -797.12145851
|
|
Two electron energy 305.17340308
|
|
Virial quotient -1.00260105
|
|
Correlation energy -0.96371165
|
|
!RSPT2 STATE 1.1 Energy -279.840328873597
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000045
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000115
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.671745315389
|
|
|
|
Correlation energy -0.97993272
|
|
!RSPT3 STATE 1.1 Energy -279.856549945149
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 8761.92 8712.34 11.75 37.71 0.01
|
|
REAL TIME * 8793.16 SEC
|
|
DISK USED * 7.44 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 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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
|
|
2 -278.57514091
|
|
1 -278.87661722
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 68067612
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 74117525
|
|
Total number of uncontracted configurations: 8759895338
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79954650
|
|
Zeroth-order valence energy: -22.05809023
|
|
Zeroth-order total energy: -145.74991018
|
|
First-order energy: -132.82523073
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.83 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.09944149 -0.02983245 -278.60497336 -0.02983245 -0.92820609 0.99D-01 0.16D+00 577.11
|
|
2 1 2 1.26157757 -1.00951024 -279.58465116 -0.97967780 0.00128497 0.21D-03 0.55D-03 750.19
|
|
3 1 2 1.26186253 -1.01178666 -279.58692758 -0.00227642 -0.00181423 0.21D-04 0.37D-05 918.48
|
|
4 1 2 1.26201248 -1.01188926 -279.58703018 -0.00010260 0.00006204 0.19D-06 0.74D-06 1082.82
|
|
5 1 2 1.26203543 -1.01189840 -279.58703931 -0.00000913 -0.00004999 0.46D-07 0.94D-08 1261.74
|
|
6 1 2 1.26204014 -1.01189992 -279.58704084 -0.00000153 0.00000164 0.81D-09 0.23D-08 1424.89
|
|
7 1 2 1.26204158 -1.01190036 -279.58704127 -0.00000044 -0.00000196 0.19D-09 0.67D-10 1586.31
|
|
8 1 2 1.26204182 -1.01190043 -279.58704135 -0.00000008 0.00000004 0.75D-11 0.12D-10 1763.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.26204182 -0.93328789 -279.50842880
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00918528 0.00447623
|
|
Space S -0.23321958 0.09904465
|
|
Space P -0.69088302 0.15852095
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 31.1%
|
|
S 7.7% 4.7%
|
|
P 0.0% 54.4% 0.1%
|
|
|
|
Initialization: 1.1%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 1763.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00447623 gnorms= 0.09904465 gnormp= 0.15852095 gnorm= 1.26204182
|
|
ecorri= -0.00918528 ecorrs= -0.23321958 ecorrp= -0.69088302 ecorr= -1.01190043
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222/\0 0.6338046
|
|
22222222/\00022222200 -0.6337916
|
|
222222222000022222200 -0.1881199
|
|
22222222//00022222\\0 0.1721271
|
|
222222222000022222020 -0.1295469
|
|
222222220200022222200 -0.1295295
|
|
22222222/\00022222/\0 -0.0920300
|
|
2222222/20/0022222\\0 0.0890840
|
|
2222222/2/00022222\\0 -0.0815089
|
|
2222222/\/\0022222200 0.0737976
|
|
2222222/\200022222200 0.0665552
|
|
2222222/\000022222220 -0.0665542
|
|
2222222/\/\0022222/\0 0.0580342
|
|
22222222/\00022222020 0.0548523
|
|
222222220200022222/\0 -0.0548507
|
|
2222222//\/0022222\\0 -0.0513145
|
|
2222222//\\0022222200 0.0503455
|
|
|
|
|
|
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 0.00447623 -0.00918528 0.99198235
|
|
Singles 0.09904465 -0.23321956 -0.50572816
|
|
Pairs 0.15852095 -0.69088292 -1.49815462
|
|
Total 1.26204182 -0.93328776 -1.01190043
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.57514091
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.36937065
|
|
One electron energy -796.49758581
|
|
Two electron energy 304.80281791
|
|
Virial quotient -1.00077915
|
|
Correlation energy -1.01190043
|
|
!RSPT2 STATE 2.1 Energy -279.587041347457
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00002683
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00006820
|
|
|
|
!RSPT expec <2.1|H|2.1> -279.374748209196
|
|
|
|
Correlation energy -1.00913785
|
|
!RSPT3 STATE 2.1 Energy -279.584278761555
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 17981.82 9219.90 8712.34 11.75 37.71 0.01
|
|
REAL TIME * 18036.72 SEC
|
|
DISK USED * 7.44 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: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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 -278.87661722
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 68067612
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 74117525
|
|
Total number of uncontracted configurations: 8759895338
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79954650
|
|
Zeroth-order valence energy: -15.01377819
|
|
Zeroth-order total energy: -138.70559814
|
|
First-order energy: -140.17101908
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.65 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07293544 -0.02188063 -278.89849785 -0.02188063 -0.88778202 0.73D-01 0.16D+00 173.20
|
|
2 1 1 1.22908013 -0.95615938 -279.83277660 -0.93427875 0.00210399 0.15D-03 0.38D-03 326.52
|
|
3 1 1 1.22810635 -0.95756316 -279.83418038 -0.00140377 -0.00135509 0.11D-04 0.25D-05 484.70
|
|
4 1 1 1.22822684 -0.95763584 -279.83425306 -0.00007268 0.00006071 0.97D-07 0.31D-06 651.38
|
|
5 1 1 1.22823274 -0.95763872 -279.83425594 -0.00000288 -0.00003084 0.13D-07 0.33D-08 822.46
|
|
6 1 1 1.22823524 -0.95763951 -279.83425673 -0.00000079 0.00000165 0.18D-09 0.45D-09 978.12
|
|
7 1 1 1.22823559 -0.95763961 -279.83425684 -0.00000010 -0.00000094 0.24D-10 0.82D-11 1126.09
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22823559 -0.88916894 -279.76578616
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00746976 0.00316389
|
|
Space S -0.20208018 0.07170043
|
|
Space P -0.67961900 0.15337127
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.8%
|
|
S 10.4% 6.2%
|
|
P 0.0% 67.5% 0.1%
|
|
|
|
Initialization: 1.7%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1126.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00316389 gnorms= 0.07170043 gnormp= 0.15337127 gnorm= 1.22823559
|
|
ecorri= -0.00746976 ecorrs= -0.20208018 ecorrp= -0.67961900 ecorr= -0.95763961
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9376735
|
|
22222222//00022222\\0 0.1432357
|
|
222222222000022222020 -0.1208287
|
|
222222220200022222200 -0.1208281
|
|
2222222/20/0022222\\0 0.1014755
|
|
2222222/\/\0022222200 0.1004363
|
|
22222222/\00022222/\0 -0.0748925
|
|
222222222000022222/\0 0.0746057
|
|
22222222/\00022222200 -0.0746055
|
|
|
|
|
|
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 0.00316389 -0.00746976 0.94154974
|
|
Singles 0.07170043 -0.20208019 -0.43528284
|
|
Pairs 0.15337127 -0.67961905 -1.46390652
|
|
Total 1.22823559 -0.88916900 -0.95763961
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87661722
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.11132857
|
|
One electron energy -797.13259197
|
|
Two electron energy 305.19060858
|
|
Virial quotient -1.00259011
|
|
Correlation energy -0.95763961
|
|
!RSPT2 STATE 1.1 Energy -279.834256835663
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000046
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000116
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.674615561289
|
|
|
|
Correlation energy -0.98013005
|
|
!RSPT3 STATE 1.1 Energy -279.856747275020
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 26532.04 8550.22 9219.90 8712.34 11.75 37.71 0.01
|
|
REAL TIME * 26608.73 SEC
|
|
DISK USED * 7.44 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 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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
|
|
2 -278.57514091
|
|
1 -278.87661722
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 68067612
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 74117525
|
|
Total number of uncontracted configurations: 8759895338
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79954650
|
|
Zeroth-order valence energy: -14.99003460
|
|
Zeroth-order total energy: -138.68185455
|
|
First-order energy: -139.89328636
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.53 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.08224899 -0.02467470 -278.59981561 -0.02467470 -0.90907235 0.82D-01 0.16D+00 577.15
|
|
2 1 2 1.24117226 -0.98401486 -279.55915577 -0.95934016 0.00133996 0.17D-03 0.46D-03 733.31
|
|
3 1 2 1.24128052 -0.98599534 -279.56113625 -0.00198048 -0.00159244 0.15D-04 0.29D-05 891.16
|
|
4 1 2 1.24141574 -0.98608221 -279.56122312 -0.00008687 0.00005513 0.12D-06 0.46D-06 1055.06
|
|
5 1 2 1.24142804 -0.98608745 -279.56122836 -0.00000524 -0.00003957 0.23D-07 0.46D-08 1203.05
|
|
6 1 2 1.24143169 -0.98608861 -279.56122953 -0.00000116 0.00000134 0.29D-09 0.91D-09 1358.64
|
|
7 1 2 1.24143241 -0.98608883 -279.56122974 -0.00000022 -0.00000133 0.57D-10 0.16D-10 1519.01
|
|
8 1 2 1.24143256 -0.98608888 -279.56122979 -0.00000005 0.00000003 0.13D-11 0.27D-11 1681.25
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.24143256 -0.91365911 -279.48880002
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00853958 0.00375294
|
|
Space S -0.21829187 0.08172617
|
|
Space P -0.68682765 0.15595345
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 32.7%
|
|
S 8.0% 4.8%
|
|
P 0.0% 52.3% 0.1%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 1681.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00375294 gnorms= 0.08172617 gnormp= 0.15595345 gnorm= 1.24143256
|
|
ecorri= -0.00853958 ecorrs= -0.21829187 ecorrp= -0.68682765 ecorr= -0.98608888
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222/\0 0.6338046
|
|
22222222/\00022222200 -0.6337916
|
|
222222222000022222200 -0.1881199
|
|
22222222//00022222\\0 0.1721271
|
|
222222222000022222020 -0.1295469
|
|
222222220200022222200 -0.1295295
|
|
22222222/\00022222/\0 -0.0920300
|
|
2222222/20/0022222\\0 0.0890840
|
|
2222222/2/00022222\\0 -0.0815089
|
|
2222222/\/\0022222200 0.0737976
|
|
2222222/\200022222200 0.0665552
|
|
2222222/\000022222220 -0.0665542
|
|
2222222/\/\0022222/\0 0.0580342
|
|
22222222/\00022222020 0.0548523
|
|
222222220200022222/\0 -0.0548507
|
|
2222222//\/0022222\\0 -0.0513145
|
|
2222222//\\0022222200 0.0503455
|
|
|
|
|
|
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 0.00375294 -0.00853958 0.96765569
|
|
Singles 0.08172617 -0.21829186 -0.47119363
|
|
Pairs 0.15595345 -0.68682759 -1.48255093
|
|
Total 1.24143256 -0.91365903 -0.98608888
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.57514091
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.37058602
|
|
One electron energy -796.52941735
|
|
Two electron energy 304.86046100
|
|
Virial quotient -1.00068240
|
|
Correlation energy -0.98608888
|
|
!RSPT2 STATE 2.1 Energy -279.561229789815
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00002666
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00006776
|
|
|
|
!RSPT expec <2.1|H|2.1> -279.385510862893
|
|
|
|
Correlation energy -1.00601964
|
|
!RSPT3 STATE 2.1 Energy -279.581160551625
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 35641.85 9109.80 8550.22 9219.90 8712.34 11.75 37.71 0.01
|
|
REAL TIME * 35742.22 SEC
|
|
DISK USED * 7.44 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -279.581160551625
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-279.58116055 -279.85674728 -279.58427876 -279.85654995 -278.57514091
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|