1289 lines
54 KiB
Plaintext
1289 lines
54 KiB
Plaintext
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Working directory : /state/partition3/1196767/molpro.JQY3g3WHeV/
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Global scratch directory : /state/partition3/1196767/molpro.JQY3g3WHeV/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition3/1196767/molpro.JQY3g3WHeV/
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id : irsamc
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Nodes nprocs
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compute-14-4.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1' and triplet 1A2''(n,pi*) calculation
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memory,2000,m
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file,2,triaz_sa2cas9_avtz_3a2s.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,11,4,7,2
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closed,9,0,6,0
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wf,42,1,0
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wf,42,2,2
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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(12,9)/aug-cc-pVTZ 1A1' and triplet 1A2''(n,pi*) calcu
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64 bit serial version DATE: 28-Jan-22 TIME: 10:13:38
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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_3a2s.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) = -0.03060936 0.74756086
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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) = -278.86688558 -278.69281999
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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) = -0.84054884 -0.84054884
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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 = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.24 500 610 700 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 * 0.20 0.02
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REAL TIME * 0.45 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: 8.73 SEC, REAL TIME: 11.64 SEC
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SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.27 SEC, REAL TIME: 6.84 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 * 40.98 40.78 0.02
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REAL TIME * 48.24 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: 15 ( 9 0 6 0 )
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Number of active orbitals: 9 ( 2 4 1 2 )
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Number of external orbitals: 321 ( 114 62 96 49 )
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State symmetry 1
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Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 672 (1800 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 12 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 858 (1140 determinants, 4536 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2296 ( 24 closed/active, 1602 closed/virtual, 0 active/active, 670 active/virtual )
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Total number of variables: 5236
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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 14 48 0 -278.77985278 -278.77985278 -0.00000000 0.00001348 0.00000000 0.00000001 0.20E-06 6.05
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.31E-08)
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Final energy: -278.77985278
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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 0.99898
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2.1 2.00000 0.00000 6 1 s 0.99876
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3.1 2.00000 0.00000 3 1 s 1.00080
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4.1 2.00000 0.00000 1 1 s 1.00069
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5.1 2.00000 0.00000 1 2 s 0.44407 3 2 s 0.38196 4 2 s 0.61546
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6.1 2.00000 0.00000 1 2 s 0.51744 3 2 s -0.45219 4 2 s -0.32187 6 2 s 0.43426
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6 1 pz 0.29567
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7.1 2.00000 0.00000 1 1 pz -0.41645 3 2 s 0.47432 4 2 s -0.30505 4 1 pz 0.43200
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6 1 pz 0.32542 9 1 s 0.38813
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8.1 2.00000 0.00000 1 2 s -0.26061 1 1 py 0.52313 3 1 pz -0.29209 6 1 pz 0.34584
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7 1 s -0.58510 7 3 s 0.28469 9 1 s -0.34657
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9.1 2.00000 0.00000 1 1 pz 0.41602 3 1 pz 0.56638 4 1 pz -0.41281 7 1 s -0.38161
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9 1 s 0.60872 9 3 s -0.38739
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10.1 1.00000 0.00000 1 2 s 0.25588 6 2 s -0.72157 6 1 pz 0.56103 7 1 s 0.32379
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11.1 1.00000 0.00000 3 2 s 0.26626 4 2 s -0.49121 4 1 pz -0.42075 4 1 py 0.59978
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1.2 1.00000 0.00000 1 1 px 0.38180 3 1 px 0.40327 4 1 px 0.54955
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2.2 1.00000 0.00000 1 1 px 0.41797 3 1 px -0.38706 4 1 px -0.30522 6 1 px 0.58925
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3.2 1.00000 0.00000 1 1 px -0.32011 3 1 px 0.77148 4 1 px -0.67374 6 1 px 0.46807
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4.2 1.00000 0.00000 1 1 px -0.79956 3 1 px -0.27846 4 1 px 0.66137 6 1 px 0.73179
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1.3 2.00000 0.00000 4 1 s 0.99880
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2.3 2.00000 0.00000 1 1 s 1.00074
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3.3 2.00000 0.00000 1 2 s 0.45436 3 1 py -0.26441 4 2 s 0.78356
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4.3 2.00000 0.00000 1 2 s -0.67285 3 1 py -0.32315 4 2 s 0.31789 4 1 pz 0.26337
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6 1 py 0.37358 7 1 s 0.36805
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5.3 2.00000 0.00000 1 1 py 0.27007 1 1 pz -0.52546 3 1 py -0.39843 4 1 py 0.26374
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4 1 pz 0.52210 6 1 py -0.42129
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6.3 2.00000 0.00000 1 1 py 0.66731 4 1 pz -0.28503 6 1 py -0.35728 7 1 s 0.71928
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7 3 s -0.44548
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7.3 1.00000 0.00000 3 1 py -0.29453 4 2 s -0.29541 4 1 py 0.80671 4 1 pz -0.29702
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1.4 1.00000 0.00000 1 1 px 0.52016 4 1 px 0.70954
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2.4 1.00000 0.00000 1 1 px 0.82255 4 1 px -0.64374
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CI Coefficients of symmetry 1
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=============================
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22 2200 2 20 0.93344510
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22 2200 2 02 -0.14280186
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22 2020 2 20 -0.11036591
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22 2aa0 2 bb 0.08942412
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22 2bb0 2 aa 0.08942412
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22 2200 2 ab 0.07600821
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22 2200 2 ba -0.07600821
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22 2ab0 2 ab -0.07059640
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22 2ba0 2 ba -0.07059640
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22 2002 2 20 -0.06313971
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22 a20a 2 bb 0.05910252
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22 b20b 2 aa 0.05910252
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22 0220 2 20 -0.05354006
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22 20ab 2 20 -0.05261969
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22 20ba 2 20 0.05261969
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Energy: -278.86688558
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CI Coefficients of symmetry 2
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=============================
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22 2200 a 2a 0.89092056
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2a 22a0 2 20 0.18677863
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22 2200 a a2 0.14744122
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2a 220a 2 20 -0.12775928
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2a 22b0 2 aa 0.12374689
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2a 22a0 2 ba -0.12328083
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22 2a0a a 2b -0.09684721
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22 2020 a 2a -0.09673815
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22 2002 a 2a -0.06817928
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22 2b0a a 2a 0.06726039
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22 2aa0 a 2b -0.06465631
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22 0220 a 2a -0.05571897
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Energy: -278.69281999
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -278.866885576181
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Nuclear energy 212.10772655
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Kinetic energy 278.58696332
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One electron energy -797.55300900
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Two electron energy 306.57839687
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Virial ratio 2.00100479
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.03060939
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.07779621
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -278.692819988495
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.61129910
|
|
One electron energy -797.43487503
|
|
Two electron energy 306.63432848
|
|
Virial ratio 2.00029260
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.74756073
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.89998540
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.030609386891 au = -0.077796205534 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> 0.747560730694 au = 1.899985401918 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.60717 4 1 s 0.99898
|
|
2.1 2.00000 -15.58302 6 1 s 0.99876
|
|
3.1 2.00000 -11.32980 3 1 s 1.00080
|
|
4.1 2.00000 -11.29903 1 1 s 1.00069
|
|
5.1 2.00000 -1.35583 1 2 s 0.44407 3 2 s 0.38196 4 2 s 0.61546
|
|
6.1 2.00000 -1.14162 1 2 s 0.51744 3 2 s -0.45219 4 2 s -0.32187 6 2 s 0.43426
|
|
6 1 pz 0.29567
|
|
7.1 2.00000 -0.85102 1 1 pz -0.41645 3 2 s 0.47432 4 2 s -0.30504 4 1 pz 0.43200
|
|
6 1 pz 0.32542 9 1 s 0.38813
|
|
8.1 2.00000 -0.73255 1 2 s -0.26061 1 1 py 0.52313 3 1 pz -0.29210 6 1 pz 0.34584
|
|
7 1 s -0.58510 7 3 s 0.28469 9 1 s -0.34658
|
|
9.1 2.00000 -0.59436 1 1 pz 0.41602 3 1 pz 0.56638 4 1 pz -0.41281 7 1 s -0.38161
|
|
9 1 s 0.60872 9 3 s -0.38739
|
|
10.1 1.99549 -0.67204 1 2 s 0.27313 6 2 s -0.72210 6 1 pz 0.52199 7 1 s 0.33379
|
|
11.1 1.94658 -0.51621 3 2 s 0.26471 4 2 s -0.47362 4 1 pz -0.41361 4 1 py 0.58974
|
|
6 1 pz -0.26773
|
|
1.2 1.96087 -0.60798 1 1 px 0.42256 3 1 px 0.34959 4 1 px 0.52712 6 1 px 0.29938
|
|
2.2 1.90729 -0.43105 1 1 px 0.36807 3 1 px -0.41081 4 1 px -0.37351 6 1 px 0.57206
|
|
3.2 0.12298 0.12151 1 1 px -0.47196 3 1 px 0.71575 4 1 px -0.51930 6 1 px 0.59242
|
|
4.2 0.07177 0.33975 1 1 px -0.72488 3 1 px -0.42650 4 1 px 0.77425 6 1 px 0.62628
|
|
1.3 2.00000 -15.60719 4 1 s 0.99880
|
|
2.3 2.00000 -11.29937 1 1 s 1.00074
|
|
3.3 2.00000 -1.21787 1 2 s 0.45436 3 1 py -0.26441 4 2 s 0.78356
|
|
4.3 2.00000 -0.92186 1 2 s -0.67285 3 1 py -0.32315 4 2 s 0.31789 4 1 pz 0.26337
|
|
6 1 py 0.37358 7 1 s 0.36805
|
|
5.3 2.00000 -0.74256 1 1 py 0.27007 1 1 pz -0.52546 3 1 py -0.39843 4 1 py 0.26374
|
|
4 1 pz 0.52210 6 1 py -0.42129
|
|
6.3 2.00000 -0.59252 1 1 py 0.66731 4 1 pz -0.28503 6 1 py -0.35728 7 1 s 0.71928
|
|
7 3 s -0.44548
|
|
7.3 1.55188 -0.38432 3 1 py -0.29453 4 2 s -0.29541 4 1 py 0.80671 4 1 pz -0.29702
|
|
1.4 1.89882 -0.44044 1 1 px 0.49671 4 1 px 0.72745
|
|
2.4 0.54432 0.02753 1 1 px 0.83692 4 1 px -0.62343
|
|
|
|
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
|
|
=============================
|
|
|
|
22 2200 2 20 0.92771133
|
|
22 2200 2 02 -0.13743091
|
|
22 2020 2 20 -0.13129930
|
|
22 2200 2 ab 0.10524081
|
|
22 2200 2 ba -0.10524081
|
|
22 2bb0 2 aa 0.09434124
|
|
22 2aa0 2 bb 0.09434124
|
|
22 2ab0 2 ab -0.07745016
|
|
22 2ba0 2 ba -0.07745016
|
|
22 b20b 2 aa 0.06480649
|
|
22 a20a 2 bb 0.06480649
|
|
22 abba 2 20 -0.05879844
|
|
22 baab 2 20 -0.05879844
|
|
|
|
Energy: -278.86688558
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
22 2200 a 2a 0.89344517
|
|
2a 22a0 2 20 0.15723208
|
|
2a 220a 2 20 -0.15559272
|
|
22 2200 a a2 0.12257033
|
|
2a 22a0 2 ba -0.11524238
|
|
22 2020 a 2a -0.11427431
|
|
2a 22b0 2 aa 0.11131242
|
|
22 2a0a a 2b -0.07907871
|
|
22 2aa0 a 2b -0.07834874
|
|
2a 220a 2 ba 0.07678480
|
|
22 2ba0 a 2a 0.07492675
|
|
2a 220b 2 aa -0.06726198
|
|
22 abba a 2a -0.06050860
|
|
22 a2a0 a 2b -0.05527706
|
|
22 2b0a a 2a 0.05492744
|
|
22 baab a 2a -0.05374771
|
|
22 a2b0 a 2a 0.05157779
|
|
22 2002 a 2a -0.05026827
|
|
|
|
Energy: -278.69281999
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 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 * 51.51 10.53 40.78 0.02
|
|
REAL TIME * 59.76 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 28122 conf 66510 CSFs
|
|
N-1 el internal: 55260 conf 245556 CSFs
|
|
N-2 el internal: 39753 conf 295686 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 321 ( 114 62 96 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.81 sec, npass= 1 Memory used: 5.58 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.86688558
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 245556
|
|
|
|
Number of internal configurations: 16822
|
|
Number of singly external configurations: 19623142
|
|
Number of doubly external configurations: 4222076
|
|
Total number of contracted configurations: 23862040
|
|
Total number of uncontracted configurations: 4005119812
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79578163
|
|
Zeroth-order valence energy: -22.45973076
|
|
Zeroth-order total energy: -146.14778584
|
|
First-order energy: -132.71909973
|
|
|
|
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.92 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06984231 -0.02095269 -278.88783827 -0.02095269 -0.90369688 0.70D-01 0.17D+00 11.02
|
|
2 1 1 1.23686394 -0.97466608 -279.84155166 -0.95371339 0.00107090 0.33D-03 0.19D-03 46.28
|
|
3 1 1 1.23685039 -0.97597786 -279.84286344 -0.00131178 -0.00112122 0.75D-05 0.87D-06 80.08
|
|
4 1 1 1.23695393 -0.97602688 -279.84291246 -0.00004902 0.00000699 0.20D-06 0.25D-07 115.83
|
|
5 1 1 1.23696272 -0.97602997 -279.84291555 -0.00000309 -0.00001682 0.81D-08 0.59D-09 152.60
|
|
6 1 1 1.23696368 -0.97603027 -279.84291584 -0.00000030 0.00000003 0.39D-09 0.23D-10 185.65
|
|
7 1 1 1.23696399 -0.97603036 -279.84291594 -0.00000009 -0.00000044 0.24D-10 0.98D-12 219.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23696399 -0.90494116 -279.77182674
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00379414 0.00170543
|
|
Space S -0.17887888 0.06945853
|
|
Space P -0.72226815 0.16580004
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 6.4% 5.4%
|
|
P 0.2% 82.3% 0.4%
|
|
|
|
Initialization: 3.0%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 219.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00170543 gnorms= 0.06945853 gnormp= 0.16580004 gnorm= 1.23696399
|
|
ecorri= -0.00379414 ecorrs= -0.17887888 ecorrp= -0.72226815 ecorr= -0.97603036
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9277113
|
|
22222222//022222\\ 0.1634044
|
|
2222222220022222/\ 0.1488330
|
|
222222222002222202 -0.1374309
|
|
222222220202222220 -0.1312986
|
|
2222222/20/22222\\ 0.1122481
|
|
2222222/\/\2222220 0.1015736
|
|
22222222/\022222/\ -0.0605585
|
|
|
|
|
|
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 0.00170543 -0.00379413 0.96784597
|
|
Singles 0.06945853 -0.17887888 -0.38586203
|
|
Pairs 0.16580004 -0.72226814 -1.55801430
|
|
Total 1.23696399 -0.90494115 -0.97603036
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.86688558
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.13581612
|
|
One electron energy -797.08316024
|
|
Two electron energy 305.13251775
|
|
Virial quotient -1.00253317
|
|
Correlation energy -0.97603036
|
|
!RSPT2 STATE 1.1 Energy -279.842915937180
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.02041584
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.05188850
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.665715010220
|
|
|
|
Correlation energy -0.98812326
|
|
!RSPT3 STATE 1.1 Energy -279.855008832047
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 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 * 810.97 759.45 10.53 40.78 0.02
|
|
REAL TIME * 827.78 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: 2 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 27714 conf 104490 CSFs
|
|
N-1 el internal: 54486 conf 439650 CSFs
|
|
N-2 el internal: 36435 conf 566311 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 321 ( 114 62 96 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.69281999
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 439650
|
|
|
|
Number of internal configurations: 26326
|
|
Number of singly external configurations: 35090311
|
|
Number of doubly external configurations: 4222076
|
|
Total number of contracted configurations: 39338713
|
|
Total number of uncontracted configurations: 7672195107
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79578163
|
|
Zeroth-order valence energy: -21.75264521
|
|
Zeroth-order total energy: -145.44070029
|
|
First-order energy: -133.25211969
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15574673 words, CPU-Time: 1.50 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 967071 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 1.08735345 -0.02620604 -278.71902602 -0.02620604 -0.92452634 0.87D-01 0.17D+00 8.70
|
|
2 1 1 1.25739253 -1.00197126 -279.69479125 -0.97576522 0.00121825 0.47D-03 0.18D-03 71.09
|
|
3 1 1 1.25744946 -1.00343285 -279.69625284 -0.00146159 -0.00124720 0.13D-04 0.91D-06 135.00
|
|
4 1 1 1.25755551 -1.00348843 -279.69630842 -0.00005557 0.00001786 0.51D-06 0.32D-07 192.45
|
|
5 1 1 1.25757683 -1.00349561 -279.69631560 -0.00000718 -0.00002303 0.36D-07 0.91D-09 255.01
|
|
6 1 1 1.25757758 -1.00349588 -279.69631587 -0.00000027 0.00000074 0.33D-08 0.46D-10 319.00
|
|
7 1 1 1.25757863 -1.00349620 -279.69631618 -0.00000032 -0.00000080 0.51D-09 0.26D-11 383.28
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.25757863 -0.92622261 -279.61904259
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00428053 0.00284651
|
|
Space S -0.20239267 0.08721596
|
|
Space P -0.71954941 0.16751617
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 5.3% 7.2%
|
|
P 0.1% 84.6% 0.3%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 383.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00284651 gnorms= 0.08721596 gnormp= 0.16751617 gnorm= 1.25757863
|
|
ecorri= -0.00428053 ecorrs= -0.20239267 ecorrp= -0.71954941 ecorr= -1.00349620
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222/2/ 0.8934451
|
|
222222/22/02222220 0.1572327
|
|
222222/220/2222220 -0.1555928
|
|
222222/22/022222\/ -0.1456320
|
|
222222222002222//2 0.1225701
|
|
222222220202222/2/ -0.1142743
|
|
2222222/\/\2222/2/ 0.1037256
|
|
222222/220/22222\/ 0.0972170
|
|
22222222/0/2222/2\ -0.0913120
|
|
22222222//02222/2\ -0.0904697
|
|
222222/22\022222// 0.0681547
|
|
2222222/2/02222/2\ -0.0638284
|
|
22222222//02222/\2 -0.0576157
|
|
222222222/\2222//0 0.0526157
|
|
22222222/\02222/2/ -0.0515470
|
|
222222220022222/2/ -0.0502683
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00284651 -0.00428052 0.99422091
|
|
Singles 0.08721596 -0.20239268 -0.43855608
|
|
Pairs 0.16751617 -0.71954941 -1.55916103
|
|
Total 1.25757863 -0.92622261 -1.00349620
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.69281999
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.25804486
|
|
One electron energy -796.94360092
|
|
Two electron energy 305.13955818
|
|
Virial quotient -1.00156941
|
|
Correlation energy -1.00349620
|
|
!RSPT2 STATE 1.2 Energy -279.696316184392
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.69481085
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.76591736
|
|
|
|
!RSPT expec <1.2|H|1.2> -279.485682736987
|
|
|
|
Correlation energy -0.99708727
|
|
!RSPT3 STATE 1.2 Energy -279.689907259012
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 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 * 2083.54 1272.57 759.45 10.53 40.78 0.02
|
|
REAL TIME * 2112.48 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 28122 conf 66510 CSFs
|
|
N-1 el internal: 55260 conf 245556 CSFs
|
|
N-2 el internal: 39753 conf 295686 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 321 ( 114 62 96 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.86688558
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 245556
|
|
|
|
Number of internal configurations: 16822
|
|
Number of singly external configurations: 19623142
|
|
Number of doubly external configurations: 4222076
|
|
Total number of contracted configurations: 23862040
|
|
Total number of uncontracted configurations: 4005119812
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79578163
|
|
Zeroth-order valence energy: -15.08528590
|
|
Zeroth-order total energy: -138.77334098
|
|
First-order energy: -140.09354459
|
|
|
|
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.74 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06542540 -0.01962762 -278.88651320 -0.01962762 -0.89781542 0.65D-01 0.17D+00 4.96
|
|
2 1 1 1.23183197 -0.96751445 -279.83440003 -0.94788683 0.00089511 0.27D-03 0.18D-03 36.46
|
|
3 1 1 1.23177236 -0.96870849 -279.83559407 -0.00119404 -0.00102900 0.58D-05 0.73D-06 69.29
|
|
4 1 1 1.23186960 -0.96875295 -279.83563852 -0.00004446 0.00000265 0.13D-06 0.20D-07 103.35
|
|
5 1 1 1.23187663 -0.96875541 -279.83564098 -0.00000246 -0.00001426 0.45D-08 0.42D-09 133.82
|
|
6 1 1 1.23187751 -0.96875568 -279.83564125 -0.00000027 -0.00000012 0.17D-09 0.15D-10 165.81
|
|
7 1 1 1.23187774 -0.96875575 -279.83564132 -0.00000007 -0.00000033 0.80D-11 0.55D-12 200.86
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23187774 -0.89919242 -279.76607800
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00369357 0.00160438
|
|
Space S -0.17450292 0.06528557
|
|
Space P -0.72099594 0.16498780
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 6.9% 5.8%
|
|
P 0.1% 84.0% 0.5%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 200.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00160438 gnorms= 0.06528557 gnormp= 0.16498780 gnorm= 1.23187774
|
|
ecorri= -0.00369357 ecorrs= -0.17450292 ecorrp= -0.72099594 ecorr= -0.96875575
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9277113
|
|
22222222//022222\\ 0.1634044
|
|
2222222220022222/\ 0.1488330
|
|
222222222002222202 -0.1374309
|
|
222222220202222220 -0.1312986
|
|
2222222/20/22222\\ 0.1122481
|
|
2222222/\/\2222220 0.1015736
|
|
22222222/\022222/\ -0.0605585
|
|
|
|
|
|
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 0.00160438 -0.00369356 0.96079712
|
|
Singles 0.06528557 -0.17450291 -0.37600562
|
|
Pairs 0.16498780 -0.72099593 -1.55354724
|
|
Total 1.23187774 -0.89919241 -0.96875575
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.86688558
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.14195417
|
|
One electron energy -797.09340851
|
|
Two electron energy 305.15004064
|
|
Virial quotient -1.00248507
|
|
Correlation energy -0.96875575
|
|
!RSPT2 STATE 1.1 Energy -279.835641323106
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.01145312
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.02910903
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.668986162069
|
|
|
|
Correlation energy -0.98808987
|
|
!RSPT3 STATE 1.1 Energy -279.854975441725
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 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 * 2824.54 740.99 1272.57 759.45 10.53 40.78 0.02
|
|
REAL TIME * 2860.71 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: 2 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 27714 conf 104490 CSFs
|
|
N-1 el internal: 54486 conf 439650 CSFs
|
|
N-2 el internal: 36435 conf 566311 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 321 ( 114 62 96 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.69281999
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 439650
|
|
|
|
Number of internal configurations: 26326
|
|
Number of singly external configurations: 35090311
|
|
Number of doubly external configurations: 4222076
|
|
Total number of contracted configurations: 39338713
|
|
Total number of uncontracted configurations: 7672195107
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79578163
|
|
Zeroth-order valence energy: -14.63520237
|
|
Zeroth-order total energy: -138.32325745
|
|
First-order energy: -140.36956253
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15574673 words, CPU-Time: 1.71 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 967071 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 1.07483965 -0.02245190 -278.71527188 -0.02245190 -0.90844001 0.75D-01 0.17D+00 8.08
|
|
2 1 1 1.24147022 -0.98100118 -279.67382117 -0.95854928 0.00106729 0.32D-03 0.16D-03 66.20
|
|
3 1 1 1.24125751 -0.98215765 -279.67497764 -0.00115647 -0.00105056 0.72D-05 0.67D-06 122.92
|
|
4 1 1 1.24134908 -0.98220214 -279.67502213 -0.00004449 0.00001223 0.20D-06 0.21D-07 178.51
|
|
5 1 1 1.24135986 -0.98220583 -279.67502582 -0.00000369 -0.00001645 0.85D-08 0.49D-09 228.91
|
|
6 1 1 1.24136046 -0.98220602 -279.67502600 -0.00000019 0.00000037 0.44D-09 0.19D-10 279.27
|
|
7 1 1 1.24136084 -0.98220613 -279.67502612 -0.00000011 -0.00000045 0.29D-10 0.75D-12 329.60
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.24136084 -0.90979788 -279.60261787
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00380947 0.00209877
|
|
Space S -0.19115843 0.07473552
|
|
Space P -0.71482998 0.16452655
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 6.0% 8.1%
|
|
P 0.1% 82.8% 0.3%
|
|
|
|
Initialization: 0.7%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 329.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00209877 gnorms= 0.07473552 gnormp= 0.16452655 gnorm= 1.24136084
|
|
ecorri= -0.00380947 ecorrs= -0.19115843 ecorrp= -0.71482998 ecorr= -0.98220613
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222/2/ 0.8934451
|
|
222222/22/02222220 0.1572327
|
|
222222/220/2222220 -0.1555928
|
|
222222/22/022222\/ -0.1456320
|
|
222222222002222//2 0.1225701
|
|
222222220202222/2/ -0.1142743
|
|
2222222/\/\2222/2/ 0.1037256
|
|
222222/220/22222\/ 0.0972170
|
|
22222222/0/2222/2\ -0.0913120
|
|
22222222//02222/2\ -0.0904697
|
|
222222/22\022222// 0.0681547
|
|
2222222/2/02222/2\ -0.0638284
|
|
22222222//02222/\2 -0.0576157
|
|
222222222/\2222//0 0.0526157
|
|
22222222/\02222/2/ -0.0515470
|
|
222222220022222/2/ -0.0502683
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00209877 -0.00380947 0.97398081
|
|
Singles 0.07473552 -0.19115843 -0.41274438
|
|
Pairs 0.16452655 -0.71482997 -1.54344256
|
|
Total 1.24136084 -0.90979788 -0.98220613
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.69281999
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.24900731
|
|
One electron energy -796.97016541
|
|
Two electron energy 305.18741274
|
|
Virial quotient -1.00152559
|
|
Correlation energy -0.98220613
|
|
!RSPT2 STATE 1.2 Energy -279.675026117261
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.70270818
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.78598905
|
|
|
|
!RSPT expec <1.2|H|1.2> -279.495403472227
|
|
|
|
Correlation energy -0.99629571
|
|
!RSPT3 STATE 1.2 Energy -279.689115702015
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 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 * 3985.78 1161.24 740.99 1272.57 759.45 10.53 40.78 0.02
|
|
REAL TIME * 4032.74 SEC
|
|
DISK USED * 7.44 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -279.689115702015
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-279.68911570 -279.85497544 -279.68990726 -279.85500883 -278.69281999
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|