1310 lines
56 KiB
Plaintext
1310 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1196775/molpro.YOoFglDDgn/
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Global scratch directory : /state/partition1/1196775/molpro.YOoFglDDgn/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196775/molpro.YOoFglDDgn/
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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(6,9)/aug-cc-pVTZ 1A1' and 1A2'(pi,pi*) calculation adding 3 3px
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memory,2000,m
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file,2,triaz_sa2cas9_avtz_a2p.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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wf,42,3,0
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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,42,3,0}
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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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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,3,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and 1A2'(pi,pi*) calculation ad
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64 bit serial version DATE: 28-Jan-22 TIME: 11:25:33
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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_a2p.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) = -0.00000045 0.00000028
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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) = -278.87758007 -278.67362331
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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) = 0.00000009 0.00000009
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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 = -0.00000044
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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 * 0.12 0.01
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REAL TIME * 0.44 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: 8.54 SEC, REAL TIME: 11.46 SEC
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SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 4.92 SEC, REAL TIME: 6.44 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 * 37.06 36.92 0.01
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REAL TIME * 43.97 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: 1
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Number of CSFs: 1292 (3560 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 1
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Number of CSFs: 1228 (3496 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
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Weight factors for state symmetry 2: 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: 9486
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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 21 50 0 -278.77560169 -278.77560169 -0.00000000 0.00002119 0.00000000 0.00000001 0.15E-04 6.31
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.90E-08)
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Final energy: -278.77560169
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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 -0.57660 6 1 s 0.81549
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2.1 2.00000 0.00000 4 1 s 0.81573 6 1 s 0.57677
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3.1 2.00000 0.00000 1 1 s -0.57804 3 1 s 0.81690
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4.1 2.00000 0.00000 1 1 s 0.81686 3 1 s 0.57801
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5.1 2.00000 0.00000 1 2 s 0.47243 3 2 s 0.33406 4 2 s 0.54494 6 2 s 0.38533
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6.1 2.00000 0.00000 1 2 s 0.27096 3 2 s -0.38320 4 2 s -0.44728 6 2 s 0.63255
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7.1 2.00000 0.00000 1 2 s -0.38822 1 1 pz -0.29327 3 2 s 0.54902 4 1 pz 0.40859
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6 2 s 0.27366 9 1 s 0.30415
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8.1 2.00000 0.00000 1 1 pz 0.25320 1 1 py 0.43855 3 1 pz -0.35808 7 1 s -0.55510
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7 3 s 0.27257 9 1 s -0.39251
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9.1 2.00000 0.00000 1 1 pz 0.30297 1 1 py 0.28236 3 1 pz 0.56005 4 1 py -0.35482
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6 1 pz 0.28211 7 1 s -0.38801 9 1 s 0.54872 9 3 s -0.34065
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10.1 2.00000 0.00000 1 2 s 0.35345 4 2 s -0.50146 4 1 py 0.42153 6 2 s -0.35459
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6 1 pz 0.34418 7 1 s 0.33041
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11.1 2.00000 0.00000 1 1 pz 0.37074 4 1 pz -0.50113 6 1 pz -0.64230 9 1 s 0.25445
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1.2 1.00000 0.00000 1 1 px 0.45650 3 1 px 0.32279 4 1 px 0.48230 6 1 px 0.34104
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2.2 1.00000 0.00000 1 1 px 0.31765 3 1 px -0.44922 4 1 px -0.39789 6 1 px 0.56270
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3.2 1.00000 0.00000 1 1 px -0.48057 3 1 px 0.67963 4 1 px -0.38166 6 1 px 0.53975
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4.2 1.00000 0.00000 1 1 px -0.70891 3 1 px -0.50127 4 1 px 0.80718 6 1 px 0.57076
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5.2 1.00000 0.00000 1 2 d1+ -0.28908 4 1 px 0.69390 4 3 px -0.53014 6 1 px -0.98132
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6 3 px 0.74974
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6.2 1.00000 0.00000 1 1 px -0.79389 3 1 px -0.56136 4 1 px -0.66220 4 3 px 0.89048
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6 1 px -0.46824 6 3 px 0.62966
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1.3 2.00000 0.00000 4 1 s 0.99874
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2.3 2.00000 0.00000 1 1 s 1.00072
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3.3 2.00000 0.00000 1 2 s 0.46932 3 1 py -0.25900 4 2 s 0.77472
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4.3 2.00000 0.00000 1 2 s -0.67242 3 1 py -0.30328 4 2 s 0.33516 6 1 py 0.38637
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7 1 s 0.37250
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5.3 2.00000 0.00000 1 1 py 0.29432 1 1 pz -0.50978 3 1 py -0.41623 4 1 py 0.29218
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4 1 pz 0.50606 6 1 py -0.41320
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6.3 2.00000 0.00000 1 1 py 0.62901 1 1 pz 0.28236 4 1 pz -0.35482 6 1 py -0.29731
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7 1 s 0.67204 7 3 s -0.41721
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7.3 2.00000 0.00000 3 1 py -0.31456 4 2 s -0.27286 4 1 py 0.77261 6 1 py 0.25837
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7 1 s -0.31164
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1.4 1.00000 0.00000 1 1 px 0.55018 4 1 px 0.68917
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2.4 1.00000 0.00000 1 1 px 0.83237 4 1 px -0.66105
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3.4 1.00000 0.00000 3 2 d2- 0.28566 4 1 px 1.20187 4 3 px -0.91823 4 4 px -0.25263
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CI Coefficients of symmetry 1
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=============================
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220000 200 0.94117044
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220000 020 -0.13468784
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202000 200 -0.13468783
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2bb000 aa0 0.08818877
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2aa000 bb0 0.08818877
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2ba000 ba0 -0.07649147
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2ab000 ab0 -0.07649147
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b20b00 aa0 0.06204362
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a20a00 bb0 0.06204362
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abba00 200 -0.06204362
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baab00 200 -0.06204362
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Energy: -278.87758008
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CI Coefficients of symmetry 3
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=============================
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2b0000 2a0 -0.44318887
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2a0000 2b0 0.44318887
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22a000 b00 0.44318885
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22b000 a00 -0.44318885
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a22000 b00 0.10726448
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b22000 a00 -0.10726448
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a20000 b20 -0.10726446
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b20000 a20 0.10726446
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bab000 2a0 -0.10726445
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aba000 2b0 -0.10726445
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abb000 2a0 0.10726442
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baa000 2b0 0.10726442
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2aab00 b00 0.09862063
|
|
2bba00 a00 0.09862063
|
|
2aba00 b00 -0.09862060
|
|
2bab00 a00 -0.09862060
|
|
220a00 0b0 -0.09862060
|
|
220b00 0a0 0.09862060
|
|
200b00 2a0 -0.09862058
|
|
200a00 2b0 0.09862058
|
|
0b2000 2a0 0.05392162
|
|
0a2000 2b0 -0.05392162
|
|
02b000 a20 0.05392160
|
|
02a000 b20 -0.05392160
|
|
2a0200 0b0 -0.05037414
|
|
2b0200 0a0 0.05037414
|
|
20a200 b00 -0.05037412
|
|
20b200 a00 0.05037412
|
|
|
|
Energy: -278.67362330
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -278.877580075995
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.50477338
|
|
One electron energy -797.54750401
|
|
Two electron energy 306.56219738
|
|
Virial ratio 2.00133860
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00000001
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -278.673623298688
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.05749530
|
|
One electron energy -797.35863466
|
|
Two electron energy 306.57728481
|
|
Virial ratio 1.99862440
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.00000001
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00000002
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> -0.000000010545 au = -0.000000026800 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59040 4 1 s -0.57663 6 1 s 0.81547
|
|
2.1 2.00000 -15.59037 4 1 s 0.81571 6 1 s 0.57680
|
|
3.1 2.00000 -11.31574 1 1 s -0.57783 3 1 s 0.81705
|
|
4.1 2.00000 -11.31572 1 1 s 0.81701 3 1 s 0.57780
|
|
5.1 2.00000 -1.36378 1 2 s 0.47243 3 2 s 0.33406 4 2 s 0.54494 6 2 s 0.38533
|
|
6.1 2.00000 -1.21591 1 2 s 0.27096 3 2 s -0.38320 4 2 s -0.44728 6 2 s 0.63255
|
|
7.1 2.00000 -0.92903 1 2 s -0.38822 1 1 pz -0.29327 3 2 s 0.54902 4 1 pz 0.40859
|
|
6 2 s 0.27366 9 1 s 0.30415
|
|
8.1 2.00000 -0.75471 1 1 pz 0.25320 1 1 py 0.43855 3 1 pz -0.35808 7 1 s -0.55510
|
|
7 3 s 0.27257 9 1 s -0.39251
|
|
9.1 2.00000 -0.60895 1 1 pz 0.30297 1 1 py 0.28236 3 1 pz 0.56005 4 1 py -0.35482
|
|
6 1 pz 0.28211 7 1 s -0.38801 9 1 s 0.54872 9 3 s -0.34065
|
|
10.1 2.00000 -0.58121 1 2 s 0.35345 4 2 s -0.50146 4 1 py 0.42153 6 2 s -0.35459
|
|
6 1 pz 0.34418 7 1 s 0.33041
|
|
11.1 2.00000 -0.44543 1 1 pz 0.37074 4 1 pz -0.50113 6 1 pz -0.64230 9 1 s 0.25445
|
|
1.2 1.91058 -0.58669 1 1 px 0.44463 3 1 px 0.31440 4 1 px 0.47543 6 1 px 0.33618
|
|
2.2 1.67040 -0.39777 1 1 px 0.30950 3 1 px -0.43770 4 1 px -0.38955 6 1 px 0.55090
|
|
3.2 0.32652 0.06085 1 1 px -0.48914 3 1 px 0.69174 4 1 px -0.31255 6 1 px 0.44202
|
|
4.2 0.07846 0.34317 1 1 px -0.77042 3 1 px -0.54477 4 1 px 0.75123 6 1 px 0.53120
|
|
5.2 0.00320 0.63233 1 1 px -0.74159 3 1 px -0.52438 4 1 px -0.72957 4 3 px 0.89288
|
|
6 1 px -0.51589 6 3 px 0.63136
|
|
6.2 0.00696 0.82021 1 2 d1+ -0.28409 4 1 px 0.73215 4 3 px -0.52513 6 1 px -1.03541
|
|
6 3 px 0.74265
|
|
1.3 2.00000 -15.59040 4 1 s 0.99874
|
|
2.3 2.00000 -11.31574 1 1 s 1.00072
|
|
3.3 2.00000 -1.21591 1 2 s 0.46932 3 1 py -0.25900 4 2 s 0.77472
|
|
4.3 2.00000 -0.92903 1 2 s -0.67242 3 1 py -0.30328 4 2 s 0.33516 6 1 py 0.38637
|
|
7 1 s 0.37250
|
|
5.3 2.00000 -0.74501 1 1 py 0.29432 1 1 pz -0.50978 3 1 py -0.41623 4 1 py 0.29218
|
|
4 1 pz 0.50606 6 1 py -0.41320
|
|
6.3 2.00000 -0.60895 1 1 py 0.62901 1 1 pz 0.28236 4 1 pz -0.35482 6 1 py -0.29731
|
|
7 1 s 0.67204 7 3 s -0.41721
|
|
7.3 2.00000 -0.44543 3 1 py -0.31456 4 2 s -0.27286 4 1 py 0.77261 6 1 py 0.25837
|
|
7 1 s -0.31164
|
|
1.4 1.67040 -0.39777 1 1 px 0.53607 4 1 px 0.67472
|
|
2.4 0.32652 0.06085 1 1 px 0.84721 4 1 px -0.54136
|
|
3.4 0.00696 0.82021 3 2 d2- 0.28081 4 1 px 1.26812 4 3 px -0.90956
|
|
|
|
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 0.94019090
|
|
220000 020 -0.13001589
|
|
202000 200 -0.13001589
|
|
2bb000 aa0 0.08618572
|
|
2aa000 bb0 0.08618572
|
|
2ab000 ab0 -0.07703630
|
|
2ba000 ba0 -0.07703630
|
|
b20b00 aa0 0.06081862
|
|
a20a00 bb0 0.06081862
|
|
baab00 200 -0.06081862
|
|
abba00 200 -0.06081862
|
|
|
|
Energy: -278.87758008
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a000 b00 -0.44292049
|
|
22b000 a00 0.44292049
|
|
2b0000 2a0 0.44292048
|
|
2a0000 2b0 -0.44292048
|
|
baa000 2b0 -0.10519269
|
|
abb000 2a0 -0.10519269
|
|
b20000 a20 -0.10519269
|
|
a20000 b20 0.10519269
|
|
b22000 a00 0.10519269
|
|
a22000 b00 -0.10519269
|
|
aba000 2b0 0.10519269
|
|
bab000 2a0 0.10519269
|
|
220a00 0b0 0.09774870
|
|
220b00 0a0 -0.09774870
|
|
2aab00 b00 -0.09774870
|
|
2bba00 a00 -0.09774870
|
|
2aba00 b00 0.09774870
|
|
2bab00 a00 0.09774870
|
|
200b00 2a0 0.09774870
|
|
200a00 2b0 -0.09774870
|
|
02b000 a20 -0.05254078
|
|
02a000 b20 0.05254078
|
|
0b2000 2a0 -0.05254078
|
|
0a2000 2b0 0.05254078
|
|
|
|
Energy: -278.67362330
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 47.98 10.92 36.92 0.01
|
|
REAL TIME * 55.89 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: 3.91 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 -278.87758008
|
|
|
|
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= 0.47D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79945313
|
|
Zeroth-order valence energy: -22.44661260
|
|
Zeroth-order total energy: -146.13833917
|
|
First-order energy: -132.73924091
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.82 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 1.07712444 -0.02313733 -278.90071741 -0.02313733 -0.89032392 0.77D-01 0.15D+00 179.36
|
|
2 1 1 1.23246727 -0.96083773 -279.83841780 -0.93770039 0.00203623 0.14D-03 0.41D-03 348.98
|
|
3 1 1 1.23211903 -0.96248240 -279.84006247 -0.00164467 -0.00142473 0.13D-04 0.26D-05 601.52
|
|
4 1 1 1.23222681 -0.96255584 -279.84013591 -0.00007344 0.00006474 0.11D-06 0.38D-06 814.22
|
|
5 1 1 1.23224111 -0.96256149 -279.84014156 -0.00000565 -0.00003524 0.18D-07 0.42D-08 1037.95
|
|
6 1 1 1.23224362 -0.96256230 -279.84014237 -0.00000081 0.00000192 0.25D-09 0.66D-09 1217.40
|
|
7 1 1 1.23224434 -0.96256251 -279.84014259 -0.00000022 -0.00000117 0.37D-10 0.12D-10 1401.98
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23224434 -0.89288921 -279.77046928
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00771604 0.00337683
|
|
Space S -0.20805163 0.07592021
|
|
Space P -0.67712154 0.15294730
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.4%
|
|
S 9.9% 5.7%
|
|
P 0.0% 71.0% 0.1%
|
|
|
|
Initialization: 1.7%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1402.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00337683 gnorms= 0.07592021 gnormp= 0.15294730 gnorm= 1.23224434
|
|
ecorri= -0.00771604 ecorrs= -0.20805163 ecorrp= -0.67712154 ecorr= -0.96256251
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9401909
|
|
22222222//00022222\\0 0.1492781
|
|
222222222000022222020 -0.1300161
|
|
222222220200022222200 -0.1300155
|
|
2222222/20/0022222\\0 0.1053410
|
|
2222222/\/\0022222200 0.1046172
|
|
22222222/\00022222/\0 -0.0678868
|
|
|
|
|
|
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 0.00337683 -0.00771604 0.94592630
|
|
Singles 0.07592021 -0.20805163 -0.44857234
|
|
Pairs 0.15294730 -0.67712158 -1.45991647
|
|
Total 1.23224434 -0.89288926 -0.96256251
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87758008
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.09456683
|
|
One electron energy -797.07464878
|
|
Two electron energy 305.12677963
|
|
Virial quotient -1.00267141
|
|
Correlation energy -0.96256251
|
|
!RSPT2 STATE 1.1 Energy -279.840142587682
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000061
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000154
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.672004987686
|
|
|
|
Correlation energy -0.97892571
|
|
!RSPT3 STATE 1.1 Energy -279.856505784618
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 10011.32 9963.33 10.92 36.92 0.01
|
|
REAL TIME * 10054.09 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 746 conf 1228 CSFs
|
|
N elec internal: 248928 conf 971712 CSFs
|
|
N-1 el internal: 189414 conf 1157562 CSFs
|
|
N-2 el internal: 69186 conf 628878 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.67362330
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1157562
|
|
|
|
Number of internal configurations: 449314
|
|
Number of singly external configurations: 66132972
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 72174607
|
|
Total number of uncontracted configurations: 8672733658
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79945313
|
|
Zeroth-order valence energy: -21.72021015
|
|
Zeroth-order total energy: -145.41193672
|
|
First-order energy: -133.26168658
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.76 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4636059 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 1.08478194 -0.02543458 -278.69905788 -0.02543458 -0.89531882 0.85D-01 0.16D+00 183.96
|
|
2 1 1 1.24474810 -0.96892381 -279.64254710 -0.94348922 0.00207432 0.19D-03 0.49D-03 368.74
|
|
3 1 1 1.24433977 -0.97074152 -279.64436482 -0.00181772 -0.00157777 0.19D-04 0.37D-05 594.60
|
|
4 1 1 1.24447355 -0.97083348 -279.64445678 -0.00009196 0.00008088 0.19D-06 0.65D-06 828.09
|
|
5 1 1 1.24448886 -0.97084008 -279.64446338 -0.00000660 -0.00004525 0.40D-07 0.87D-08 1062.19
|
|
6 1 1 1.24449222 -0.97084119 -279.64446449 -0.00000111 0.00000276 0.69D-09 0.20D-08 1249.67
|
|
7 1 1 1.24449323 -0.97084149 -279.64446479 -0.00000030 -0.00000177 0.16D-09 0.49D-10 1415.90
|
|
8 1 1 1.24449338 -0.97084154 -279.64446484 -0.00000005 0.00000011 0.52D-11 0.10D-10 1612.69
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.24449338 -0.89749353 -279.57111683
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00766187 0.00372765
|
|
Space S -0.20414690 0.08346618
|
|
Space P -0.68568475 0.15729955
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.7%
|
|
S 9.5% 6.4%
|
|
P 0.0% 71.8% 0.1%
|
|
|
|
Initialization: 1.2%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 1612.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00372765 gnorms= 0.08346618 gnormp= 0.15729955 gnorm= 1.24449338
|
|
ecorri= -0.00766187 ecorrs= -0.20414690 ecorrp= -0.68568475 ecorr= -0.97084154
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/00022222\00 0.6263843
|
|
22222222/0000222222\0 0.6263841
|
|
2222222/\/000222222\0 -0.2103853
|
|
22222222//\0022222\00 0.1693050
|
|
2222222/2000022222\20 -0.1487649
|
|
2222222/2200022222\00 0.1487649
|
|
2222222220/00222220\0 -0.1382380
|
|
2222222200/00222222\0 0.1382377
|
|
22222222/\/0022222\00 -0.0977488
|
|
222222202/00022222\20 -0.0743037
|
|
22222220/2000222222\0 -0.0743036
|
|
222222220/20022222\00 -0.0703276
|
|
22222222/0200222220\0 -0.0703276
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00372765 -0.00766187 0.95426533
|
|
Singles 0.08346618 -0.20414688 -0.44166175
|
|
Pairs 0.15729955 -0.68568466 -1.48344512
|
|
Total 1.24449338 -0.89749342 -0.97084154
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.67362330
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.60754647
|
|
One electron energy -796.83170276
|
|
Two electron energy 305.07951136
|
|
Virial quotient -1.00013204
|
|
Correlation energy -0.97084154
|
|
!RSPT2 STATE 1.3 Energy -279.644464839075
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000011
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000027
|
|
|
|
!RSPT expec <1.3|H|1.3> -279.455225405288
|
|
|
|
Correlation energy -0.97269863
|
|
!RSPT3 STATE 1.3 Energy -279.646321932437
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 19860.01 9848.70 9963.33 10.92 36.92 0.01
|
|
REAL TIME * 19939.08 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 -278.87758008
|
|
|
|
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= 0.47D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79945313
|
|
Zeroth-order valence energy: -15.06104306
|
|
Zeroth-order total energy: -138.75276963
|
|
First-order energy: -140.12481045
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 17.08 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 1.07356472 -0.02206942 -278.89964949 -0.02206942 -0.88552676 0.74D-01 0.15D+00 176.83
|
|
2 1 1 1.22823163 -0.95474452 -279.83232460 -0.93267511 0.00201796 0.13D-03 0.39D-03 339.42
|
|
3 1 1 1.22785530 -0.95632260 -279.83390268 -0.00157808 -0.00137341 0.12D-04 0.25D-05 505.88
|
|
4 1 1 1.22796110 -0.95639308 -279.83397316 -0.00007048 0.00006244 0.10D-06 0.34D-06 677.44
|
|
5 1 1 1.22797303 -0.95639790 -279.83397797 -0.00000482 -0.00003307 0.15D-07 0.37D-08 864.99
|
|
6 1 1 1.22797543 -0.95639867 -279.83397874 -0.00000077 0.00000180 0.20D-09 0.54D-09 1064.49
|
|
7 1 1 1.22797603 -0.95639885 -279.83397892 -0.00000018 -0.00000106 0.28D-10 0.98D-11 1247.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22797603 -0.88800604 -279.76558611
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00755076 0.00320024
|
|
Space S -0.20425668 0.07239827
|
|
Space P -0.67619860 0.15237752
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.8%
|
|
S 9.7% 6.0%
|
|
P 0.0% 69.6% 0.1%
|
|
|
|
Initialization: 1.6%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1247.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00320024 gnorms= 0.07239827 gnormp= 0.15237752 gnorm= 1.22797603
|
|
ecorri= -0.00755076 ecorrs= -0.20425668 ecorrp= -0.67619860 ecorr= -0.95639885
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9401909
|
|
22222222//00022222\\0 0.1492781
|
|
222222222000022222020 -0.1300161
|
|
222222220200022222200 -0.1300155
|
|
2222222/20/0022222\\0 0.1053410
|
|
2222222/\/\0022222200 0.1046172
|
|
22222222/\00022222/\0 -0.0678868
|
|
|
|
|
|
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 0.00320024 -0.00755076 0.94013428
|
|
Singles 0.07239827 -0.20425669 -0.43997642
|
|
Pairs 0.15237752 -0.67619864 -1.45655671
|
|
Total 1.22797603 -0.88800608 -0.95639885
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87758008
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.09049846
|
|
One electron energy -797.07868661
|
|
Two electron energy 305.13698114
|
|
Virial quotient -1.00266394
|
|
Correlation energy -0.95639885
|
|
!RSPT2 STATE 1.1 Energy -279.833978922089
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000061
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000156
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.674920773979
|
|
|
|
Correlation energy -0.97911536
|
|
!RSPT3 STATE 1.1 Energy -279.856695432790
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 29612.57 9752.56 9848.70 9963.33 10.92 36.92 0.01
|
|
REAL TIME * 29727.44 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 746 conf 1228 CSFs
|
|
N elec internal: 248928 conf 971712 CSFs
|
|
N-1 el internal: 189414 conf 1157562 CSFs
|
|
N-2 el internal: 69186 conf 628878 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.67362330
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1157562
|
|
|
|
Number of internal configurations: 449314
|
|
Number of singly external configurations: 66132972
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 72174607
|
|
Total number of uncontracted configurations: 8672733658
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79945313
|
|
Zeroth-order valence energy: -14.68767172
|
|
Zeroth-order total energy: -138.37939829
|
|
First-order energy: -140.29422501
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.79 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4636059 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 1.07071224 -0.02121367 -278.69483697 -0.02121367 -0.87860306 0.71D-01 0.16D+00 168.42
|
|
2 1 1 1.22770505 -0.94707460 -279.62069789 -0.92586092 0.00200135 0.16D-03 0.41D-03 317.49
|
|
3 1 1 1.22723036 -0.94867308 -279.62229638 -0.00159848 -0.00140380 0.14D-04 0.29D-05 475.68
|
|
4 1 1 1.22735040 -0.94875161 -279.62237491 -0.00007853 0.00007026 0.12D-06 0.42D-06 636.47
|
|
5 1 1 1.22735889 -0.94875560 -279.62237890 -0.00000399 -0.00003663 0.21D-07 0.46D-08 786.25
|
|
6 1 1 1.22736161 -0.94875647 -279.62237977 -0.00000088 0.00000215 0.28D-09 0.81D-09 937.39
|
|
7 1 1 1.22736213 -0.94875663 -279.62237993 -0.00000016 -0.00000125 0.50D-10 0.14D-10 1096.01
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22736213 -0.88054799 -279.55417129
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00712746 0.00311393
|
|
Space S -0.19184665 0.06953384
|
|
Space P -0.68157388 0.15471436
|
|
|
|
|
|
=====================================
|
|
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: 1.3%
|
|
|
|
Total CPU: 1096.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00311393 gnorms= 0.06953384 gnormp= 0.15471436 gnorm= 1.22736213
|
|
ecorri= -0.00712746 ecorrs= -0.19184665 ecorrp= -0.68157388 ecorr= -0.94875663
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/00022222\00 0.6263843
|
|
22222222/0000222222\0 0.6263841
|
|
2222222/\/000222222\0 -0.2103853
|
|
22222222//\0022222\00 0.1693050
|
|
2222222/2000022222\20 -0.1487649
|
|
2222222/2200022222\00 0.1487649
|
|
2222222220/00222220\0 -0.1382380
|
|
2222222200/00222222\0 0.1382377
|
|
22222222/\/0022222\00 -0.0977488
|
|
222222202/00022222\20 -0.0743037
|
|
22222220/2000222222\0 -0.0743036
|
|
222222220/20022222\00 -0.0703276
|
|
22222222/0200222220\0 -0.0703276
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00311393 -0.00712746 0.93339757
|
|
Singles 0.06953384 -0.19184667 -0.41341480
|
|
Pairs 0.15471436 -0.68157394 -1.46873940
|
|
Total 1.22736213 -0.88054807 -0.94875663
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.67362330
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.61184291
|
|
One electron energy -796.88251575
|
|
Two electron energy 305.15240927
|
|
Virial quotient -1.00003768
|
|
Correlation energy -0.94875663
|
|
!RSPT2 STATE 1.3 Energy -279.622379926805
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000015
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000039
|
|
|
|
!RSPT expec <1.3|H|1.3> -279.465232462469
|
|
|
|
Correlation energy -0.97159122
|
|
!RSPT3 STATE 1.3 Energy -279.645214521590
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 37923.23 8310.66 9752.56 9848.70 9963.33 10.92 36.92 0.01
|
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REAL TIME * 38069.31 SEC
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DISK USED * 7.44 GB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -279.645214521590
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RS3 RS3 RS3 RS3 MULTI
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-279.64521452 -279.85669543 -279.64632193 -279.85650578 -278.67362330
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**********************************************************************************************************************************
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Molpro calculation terminated
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