1302 lines
56 KiB
Plaintext
1302 lines
56 KiB
Plaintext
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Working directory : /state/partition2/1196942/molpro.ALaUi9f58P/
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Global scratch directory : /state/partition2/1196942/molpro.ALaUi9f58P/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196942/molpro.ALaUi9f58P/
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id : irsamc
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Nodes nprocs
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compute-14-4.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A2'(pi,pi*) calculation addi
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memory,2000,m
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file,2,triaz_sa2cas9_avtz_3a2p.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,42,3,2
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state,2
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weight,0,1
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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,42,3,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,3,2
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A2'(pi,pi*) calcul
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64 bit serial version DATE: 29-Jan-22 TIME: 22:43:43
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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_3a2p.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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = 0.00000216 -0.10428839 -0.00013094
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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(1:3) = -278.87689610 -278.66917488 -278.59405952
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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(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 0.00002506 0.00002506 0.00002506
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -0.00000006 -0.00000006 -0.00000006
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.05448001
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.19 SEC
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DISK USED * 31.73 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 -2.114147320 -1.220603530
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2 C 6.00 0.000000000 2.114147320 -1.220603530
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3 C 6.00 0.000000000 0.000000000 2.441207050
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4 N 7.00 0.000000000 -2.246247330 1.296871500
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5 N 7.00 0.000000000 2.246247330 1.296871500
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6 N 7.00 0.000000000 0.000000000 -2.593743000
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7 H 1.00 0.000000000 3.882967100 -2.241832100
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8 H 1.00 0.000000000 -3.882967100 -2.241832100
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9 H 1.00 0.000000000 0.000000000 4.483664200
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Bond lengths in Bohr (Angstrom)
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1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
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( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
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2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
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( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
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Bond angles
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1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
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4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
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5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 483
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NUMBER OF SYMMETRY AOS: 423
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NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 212.10772655
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Eigenvalues of metric
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1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
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2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
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3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
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4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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2545.156 MB (compressed) written to integral file ( 59.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.70 SEC, REAL TIME: 11.75 SEC
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SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.48 SEC, REAL TIME: 7.15 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 * 38.79 38.66 0.01
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REAL TIME * 46.09 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=Triplet Space symmetry=3
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Number of states: 2
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Number of CSFs: 1710 (2268 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: 0.00000 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: 10526
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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 59 120 0 -278.73547781 -278.73547781 -0.00000000 0.00002099 0.00000079 0.00000092 0.43E-04 7.88
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CONVERGENCE REACHED! Final gradient: 0.00000003 ( 0.35E-07)
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Final energy: -278.73547781
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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 -0.52103 6 1 s 0.85211
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2.1 2.00000 0.00000 4 1 s 0.85234 6 1 s 0.52121
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3.1 2.00000 0.00000 1 1 s -0.72121 3 1 s 0.69383
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4.1 2.00000 0.00000 1 1 s 0.69379 3 1 s 0.72119
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5.1 2.00000 0.00000 1 2 s 0.47540 3 2 s 0.33615 4 2 s 0.54299 6 2 s 0.38397
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6.1 2.00000 0.00000 1 2 s 0.27334 3 2 s -0.38657 4 2 s -0.44555 6 2 s 0.63009
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7.1 2.00000 0.00000 1 2 s -0.38938 1 1 pz -0.29510 3 2 s 0.55066 4 1 pz 0.40584
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6 2 s 0.27418 9 1 s 0.30650
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8.1 2.00000 0.00000 1 1 pz 0.25573 1 1 py 0.44293 3 1 pz -0.36164 7 1 s -0.55895
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7 3 s 0.27586 9 1 s -0.39523
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9.1 2.00000 0.00000 1 1 pz 0.31069 1 1 py 0.28254 3 1 pz 0.56575 4 1 py -0.35221
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6 1 pz 0.27477 7 1 s -0.38868 9 1 s 0.54970 9 3 s -0.34603
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10.1 2.00000 0.00000 1 2 s 0.35197 4 2 s -0.50247 4 1 py 0.42415 6 2 s -0.35530
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6 1 pz 0.34633 7 1 s 0.32362
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11.1 2.00000 0.00000 1 1 pz 0.37103 4 1 pz -0.49774 6 1 pz -0.64481
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1.2 1.00000 0.00000 1 1 px 0.44561 3 1 px 0.31514 4 1 px 0.47728 6 1 px 0.33742
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2.2 1.00000 0.00000 1 1 px 0.29187 3 1 px -0.41269 4 1 px -0.40787 6 1 px 0.57690
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3.2 1.00000 0.00000 1 1 px -0.46552 3 1 px 0.65844 4 1 px -0.33089 6 1 px 0.46785
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4.2 1.00000 0.00000 1 1 px -0.57682 3 1 px -0.40781 4 1 px 0.92249 6 1 px 0.65237
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5.2 1.00000 0.00000 4 1 px 0.70150 4 3 px -0.49884 6 1 px -0.99184 6 3 px 0.70514
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6 4 px 0.27862
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6.2 1.00000 0.00000 1 1 px -0.91764 1 3 px 0.29265 3 1 px -0.64885 4 1 px -0.31747
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4 3 px 0.53696 6 3 px 0.37998
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1.3 2.00000 0.00000 4 1 s 0.99878
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2.3 2.00000 0.00000 1 1 s 1.00078
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3.3 2.00000 0.00000 1 2 s 0.47345 3 1 py -0.26103 4 2 s 0.77170
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4.3 2.00000 0.00000 1 2 s -0.67441 3 1 py -0.30615 4 2 s 0.33581 6 1 py 0.38333
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7 1 s 0.37539
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5.3 2.00000 0.00000 1 1 py 0.29688 1 1 pz -0.51419 3 1 py -0.41984 4 1 py 0.29094
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4 1 pz 0.50392 6 1 py -0.41144
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6.3 2.00000 0.00000 1 1 py 0.63696 1 1 pz 0.28255 4 1 pz -0.35221 6 1 py -0.30038
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7 1 s 0.67323 7 3 s -0.42379
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7.3 2.00000 0.00000 3 1 py -0.31659 4 2 s -0.27579 4 1 py 0.77385 6 1 py 0.25432
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7 1 s -0.30425
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1.4 1.00000 0.00000 1 1 px 0.50548 4 1 px 0.70652
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2.4 1.00000 0.00000 1 1 px 0.80638 4 1 px -0.57304
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3.4 1.00000 0.00000 3 2 d2- 0.25193 4 1 px 1.21485 4 3 px -0.86375 4 4 px -0.34130
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CI Coefficients of symmetry 1
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=============================
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220000 200 0.93958258
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220000 020 -0.12494348
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202000 200 -0.12494079
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2aa000 bb0 0.08313740
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2bb000 aa0 0.08313740
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2ab000 ab0 -0.07839783
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2ba000 ba0 -0.07839783
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b20b00 aa0 0.05730402
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a20a00 bb0 0.05730402
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abba00 200 -0.05730177
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baab00 200 -0.05730177
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Energy: -278.87689611
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CI Coefficients of symmetry 3
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=============================
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2a0000 2a0 0.64399656 0.68424742
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22a000 a00 0.64399687 -0.68424705
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aba000 2a0 -0.16534245 0.00000911
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2aba00 a00 -0.13322289 -0.00000698
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2aaa00 b00 0.11060474 -0.01998889
|
|
a20000 a20 -0.10946854 0.00004880
|
|
aaa000 2b0 0.10930295 0.00005053
|
|
220a00 0a0 -0.10617577 -0.01998875
|
|
baa000 2a0 0.09444265 -0.00000698
|
|
22a000 0a0 0.03368201 0.06712544
|
|
20a000 2a0 -0.03366495 0.06711590
|
|
2aab00 a00 0.06480613 0.00000313
|
|
20a000 a20 -0.04376002 0.05539558
|
|
2a2000 0a0 -0.04376047 -0.05539536
|
|
2a0200 a00 0.00001289 -0.05390800
|
|
|
|
Energy: -278.66917465 -278.59405951
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -278.876896105213
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.54576984
|
|
One electron energy -797.60873421
|
|
Two electron energy 306.62411155
|
|
Virial ratio 2.00118877
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000007
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000018
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -278.669174651645
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.95416512
|
|
One electron energy -797.25645976
|
|
Two electron energy 306.47955855
|
|
Virial ratio 1.99897836
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.10428864
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.26505791
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -278.594059512571
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.68852470
|
|
One electron energy -796.98059282
|
|
Two electron energy 306.27880676
|
|
Virial ratio 1.99966104
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.00000382
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00000972
|
|
|
|
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> 0.000000071334 au = 0.000000181301 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.104288636417 au = -0.265057912545 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> -0.000003824146 au = -0.000009719373 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59229 4 1 s -0.57498 6 1 s 0.81667
|
|
2.1 2.00000 -15.59225 4 1 s 0.81691 6 1 s 0.57515
|
|
3.1 2.00000 -11.33033 1 1 s -0.58188 3 1 s 0.81423
|
|
4.1 2.00000 -11.33032 1 1 s 0.81419 3 1 s 0.58185
|
|
5.1 2.00000 -1.36724 1 2 s 0.47540 3 2 s 0.33616 4 2 s 0.54300 6 2 s 0.38396
|
|
6.1 2.00000 -1.21912 1 2 s 0.27335 3 2 s -0.38657 4 2 s -0.44554 6 2 s 0.63009
|
|
7.1 2.00000 -0.93367 1 2 s -0.38937 1 1 pz -0.29510 3 2 s 0.55066 4 1 pz 0.40584
|
|
6 2 s 0.27418 9 1 s 0.30651
|
|
8.1 2.00000 -0.76074 1 1 pz 0.25572 1 1 py 0.44293 3 1 pz -0.36165 7 1 s -0.55895
|
|
7 3 s 0.27586 9 1 s -0.39523
|
|
9.1 2.00000 -0.61439 1 1 pz 0.31070 1 1 py 0.28255 3 1 pz 0.56575 4 1 py -0.35221
|
|
6 1 pz 0.27477 7 1 s -0.38869 9 1 s 0.54969 9 3 s -0.34602
|
|
10.1 2.00000 -0.58257 1 2 s 0.35197 4 2 s -0.50247 4 1 py 0.42415 6 2 s -0.35530
|
|
6 1 pz 0.34632 7 1 s 0.32362
|
|
11.1 2.00000 -0.44662 1 1 pz 0.37103 4 1 pz -0.49773 6 1 pz -0.64482
|
|
1.2 1.96514 -0.59660 1 1 px 0.44100 3 1 px 0.31184 4 1 px 0.47925 6 1 px 0.33888
|
|
2.2 1.68558 -0.40322 1 1 px 0.29678 3 1 px -0.41971 4 1 px -0.39564 6 1 px 0.55951
|
|
3.2 0.30310 0.06000 1 1 px -0.46272 3 1 px 0.65438 4 1 px -0.31144 6 1 px 0.44044
|
|
4.2 0.03718 0.36989 1 1 px -0.72428 3 1 px -0.51215 4 1 px 0.85434 6 1 px 0.60411
|
|
5.2 0.00670 0.53895 1 1 px -0.80885 1 3 px 0.29125 3 1 px -0.57194 4 1 px -0.46919
|
|
4 3 px 0.56575 6 1 px -0.33176 6 3 px 0.40004
|
|
6.2 0.00680 0.79447 4 1 px 0.71713 4 3 px -0.49707 6 1 px -1.01417 6 3 px 0.70297
|
|
6 4 px 0.27495
|
|
1.3 2.00000 -15.59229 4 1 s 0.99878
|
|
2.3 2.00000 -11.33033 1 1 s 1.00078
|
|
3.3 2.00000 -1.21912 1 2 s 0.47345 3 1 py -0.26103 4 2 s 0.77170
|
|
4.3 2.00000 -0.93367 1 2 s -0.67442 3 1 py -0.30615 4 2 s 0.33580 6 1 py 0.38332
|
|
7 1 s 0.37539
|
|
5.3 2.00000 -0.74916 1 1 py 0.29687 1 1 pz -0.51420 3 1 py -0.41984 4 1 py 0.29094
|
|
4 1 pz 0.50392 6 1 py -0.41145
|
|
6.3 2.00000 -0.61439 1 1 py 0.63696 1 1 pz 0.28255 4 1 pz -0.35221 6 1 py -0.30039
|
|
7 1 s 0.67323 7 3 s -0.42379
|
|
7.3 2.00000 -0.44662 3 1 py -0.31659 4 2 s -0.27579 4 1 py 0.77385 6 1 py 0.25433
|
|
7 1 s -0.30425
|
|
1.4 1.68558 -0.40322 1 1 px 0.51404 4 1 px 0.68526
|
|
2.4 0.30310 0.06000 1 1 px 0.80145 4 1 px -0.53943
|
|
3.4 0.00680 0.79447 4 1 px 1.24211 4 3 px -0.86095 4 4 px -0.33674
|
|
|
|
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 0.94113236
|
|
202000 200 -0.12422618
|
|
220000 020 -0.12422617
|
|
2bb000 aa0 0.08211591
|
|
2aa000 bb0 0.08211591
|
|
2ab000 ab0 -0.07698423
|
|
2ba000 ba0 -0.07698423
|
|
abba00 200 -0.05841427
|
|
baab00 200 -0.05841427
|
|
a20a00 bb0 0.05841426
|
|
b20b00 aa0 0.05841426
|
|
|
|
Energy: -278.87689611
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a000 a00 0.64334738 -0.68331176
|
|
2a0000 2a0 0.64334744 0.68331175
|
|
aba000 2a0 -0.16423962 0.00000019
|
|
2aba00 a00 -0.13791002 -0.00000016
|
|
2aaa00 b00 0.11221471 -0.01818889
|
|
a20000 a20 -0.10829755 -0.00056349
|
|
aaa000 2b0 0.10826363 -0.00056354
|
|
220a00 0a0 -0.10769782 -0.01818884
|
|
baa000 2a0 0.09350316 -0.00000003
|
|
20a000 2a0 -0.02661024 0.07285415
|
|
22a000 0a0 0.02661013 0.07285340
|
|
2aab00 a00 0.06737211 0.00000002
|
|
20a000 a20 -0.04369262 0.05676545
|
|
2a2000 0a0 -0.04369263 -0.05676543
|
|
2a2000 a00 0.03311507 0.05158048
|
|
2a0000 a20 -0.03311498 0.05157983
|
|
2a0ab0 a00 0.00000000 0.05137723
|
|
|
|
Energy: -278.66917465 -278.59405951
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 51.52 12.73 38.66 0.01
|
|
REAL TIME * 59.85 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: 4.08 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 -278.87689611
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-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= 0.89D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79958531
|
|
Zeroth-order valence energy: -22.42503464
|
|
Zeroth-order total energy: -146.11689340
|
|
First-order energy: -132.76000270
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 17.93 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 1.07699728 -0.02309919 -278.89999529 -0.02309919 -0.89241330 0.77D-01 0.16D+00 183.98
|
|
2 1 1 1.23306586 -0.96157046 -279.83846657 -0.93847128 0.00254034 0.16D-03 0.40D-03 364.53
|
|
3 1 1 1.23204135 -0.96299689 -279.83989300 -0.00142643 -0.00137462 0.11D-04 0.27D-05 546.65
|
|
4 1 1 1.23216934 -0.96307174 -279.83996784 -0.00007484 0.00006326 0.11D-06 0.31D-06 706.10
|
|
5 1 1 1.23217660 -0.96307504 -279.83997114 -0.00000330 -0.00003028 0.14D-07 0.39D-08 865.93
|
|
6 1 1 1.23217947 -0.96307595 -279.83997205 -0.00000091 0.00000173 0.22D-09 0.50D-09 1031.78
|
|
7 1 1 1.23217990 -0.96307607 -279.83997218 -0.00000013 -0.00000093 0.28D-10 0.11D-10 1202.26
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23217990 -0.89342210 -279.77031821
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00777445 0.00336948
|
|
Space S -0.20674864 0.07537858
|
|
Space P -0.67889902 0.15343184
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.3%
|
|
S 9.9% 5.9%
|
|
P 0.0% 68.4% 0.1%
|
|
|
|
Initialization: 2.2%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1202.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00336948 gnorms= 0.07537858 gnormp= 0.15343184 gnorm= 1.23217990
|
|
ecorri= -0.00777445 ecorrs= -0.20674864 ecorrp= -0.67889902 ecorr= -0.96307607
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9411324
|
|
22222222//00022222\\0 0.1422290
|
|
222222222000022222020 -0.1242263
|
|
222222220200022222200 -0.1242258
|
|
2222222/20/0022222\\0 0.1011766
|
|
2222222/\/\0022222200 0.1006400
|
|
22222222/\00022222/\0 -0.0718525
|
|
|
|
|
|
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 0.00336948 -0.00777445 0.94631499
|
|
Singles 0.07537858 -0.20674865 -0.44573482
|
|
Pairs 0.15343184 -0.67889906 -1.46365625
|
|
Total 1.23217990 -0.89342215 -0.96307607
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87689611
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.11085427
|
|
One electron energy -797.09425616
|
|
Two electron energy 305.14655743
|
|
Virial quotient -1.00261229
|
|
Correlation energy -0.96307607
|
|
!RSPT2 STATE 1.1 Energy -279.839972177185
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000031
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000080
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.671984689162
|
|
|
|
Correlation energy -0.97969228
|
|
!RSPT3 STATE 1.1 Energy -279.856588384259
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 8686.75 8635.22 12.73 38.66 0.01
|
|
REAL TIME * 8725.43 SEC
|
|
DISK USED * 7.44 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 746 conf 1710 CSFs
|
|
N elec internal: 247512 conf 1714410 CSFs
|
|
N-1 el internal: 189414 conf 2176650 CSFs
|
|
N-2 el internal: 69186 conf 1229874 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -278.59405951
|
|
1 -278.66917465
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2176650
|
|
|
|
Number of internal configurations: 798480
|
|
Number of singly external configurations: 123887772
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 130278573
|
|
Total number of uncontracted configurations:16963203246
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.89D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79958531
|
|
Zeroth-order valence energy: -22.10578632
|
|
Zeroth-order total energy: -145.79764508
|
|
First-order energy: -132.79641443
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.41 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5825914 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.10322466 -0.03096740 -278.62502691 -0.03096740 -0.93747177 0.10D+00 0.16D+00 784.04
|
|
2 1 2 1.26444218 -1.01904669 -279.61310621 -0.98807930 0.00181107 0.18D-03 0.48D-03 983.61
|
|
3 1 2 1.26451352 -1.02101411 -279.61507363 -0.00196742 -0.00156572 0.15D-04 0.33D-05 1182.23
|
|
4 1 2 1.26465781 -1.02110090 -279.61516041 -0.00008679 0.00006633 0.15D-06 0.46D-06 1380.06
|
|
5 1 2 1.26466860 -1.02110562 -279.61516513 -0.00000472 -0.00003674 0.25D-07 0.59D-08 1577.22
|
|
6 1 2 1.26467226 -1.02110678 -279.61516629 -0.00000117 0.00000200 0.39D-09 0.12D-08 1773.85
|
|
7 1 2 1.26467292 -1.02110698 -279.61516649 -0.00000020 -0.00000126 0.86D-10 0.22D-10 1970.33
|
|
8 1 2 1.26467306 -1.02110702 -279.61516654 -0.00000005 0.00000007 0.19D-11 0.52D-11 2166.57
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.26467306 -0.94170511 -279.53576462
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00866833 0.00406294
|
|
Space S -0.24419352 0.10230172
|
|
Space P -0.68884325 0.15830841
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 34.2%
|
|
S 9.6% 10.9%
|
|
P 0.0% 42.7% 0.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 2166.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00406294 gnorms= 0.10230172 gnormp= 0.15830841 gnorm= 1.26467306
|
|
ecorri= -0.00866833 ecorrs= -0.24419352 ecorrp= -0.68884325 ecorr= -1.02110702
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/0000222222/0 0.6833121
|
|
222222222/00022222/00 -0.6833114
|
|
222222220/000222222/0 0.0728694
|
|
222222222/000222220/0 0.0728378
|
|
22222222/0/\022222/00 0.0591097
|
|
222222220/00022222/20 0.0567664
|
|
22222222/2000222220/0 -0.0567646
|
|
22222222/200022222/00 0.0515940
|
|
22222222/000022222/20 0.0515661
|
|
2222222/2//0022222\00 0.0508447
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00406294 -0.00866833 1.00230851
|
|
Singles 0.10230172 -0.24419351 -0.52956645
|
|
Pairs 0.15830841 -0.68884319 -1.49384908
|
|
Total 1.26467306 -0.94170503 -1.02110702
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.59405951
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.30187716
|
|
One electron energy -796.51308733
|
|
Two electron energy 304.79019424
|
|
Virial quotient -1.00112169
|
|
Correlation energy -1.02110702
|
|
!RSPT2 STATE 2.3 Energy -279.615166536333
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.00006340
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00016115
|
|
|
|
!RSPT expec <2.3|H|2.3> -279.398227459442
|
|
|
|
Correlation energy -1.01700953
|
|
!RSPT3 STATE 2.3 Energy -279.611069046269
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 21696.21 13009.46 8635.22 12.73 38.66 0.01
|
|
REAL TIME * 21787.49 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 -278.87689611
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-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= 0.89D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79958531
|
|
Zeroth-order valence energy: -15.03630543
|
|
Zeroth-order total energy: -138.72816419
|
|
First-order energy: -140.14873191
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 17.13 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 1.07356824 -0.02207047 -278.89896658 -0.02207047 -0.88776873 0.74D-01 0.15D+00 170.80
|
|
2 1 1 1.22900093 -0.95571832 -279.83261443 -0.93364785 0.00250119 0.15D-03 0.38D-03 311.45
|
|
3 1 1 1.22795868 -0.95708174 -279.83397785 -0.00136342 -0.00132499 0.10D-04 0.25D-05 451.83
|
|
4 1 1 1.22808397 -0.95715370 -279.83404981 -0.00007196 0.00006088 0.96D-07 0.28D-06 592.26
|
|
5 1 1 1.22808946 -0.95715638 -279.83405248 -0.00000267 -0.00002843 0.12D-07 0.34D-08 732.36
|
|
6 1 1 1.22809219 -0.95715724 -279.83405334 -0.00000086 0.00000162 0.18D-09 0.41D-09 872.09
|
|
7 1 1 1.22809254 -0.95715734 -279.83405344 -0.00000010 -0.00000085 0.21D-10 0.86D-11 1012.03
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22809254 -0.88872958 -279.76562568
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00761635 0.00320188
|
|
Space S -0.20311704 0.07201838
|
|
Space P -0.67799619 0.15287228
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 13.9%
|
|
S 11.4% 6.8%
|
|
P 0.0% 64.3% 0.1%
|
|
|
|
Initialization: 2.0%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 1012.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00320188 gnorms= 0.07201838 gnormp= 0.15287228 gnorm= 1.22809254
|
|
ecorri= -0.00761635 ecorrs= -0.20311704 ecorrp= -0.67799619 ecorr= -0.95715734
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9411324
|
|
22222222//00022222\\0 0.1422290
|
|
222222222000022222020 -0.1242263
|
|
222222220200022222200 -0.1242258
|
|
2222222/20/0022222\\0 0.1011766
|
|
2222222/\/\0022222200 0.1006400
|
|
22222222/\00022222/\0 -0.0718525
|
|
|
|
|
|
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 0.00320188 -0.00761635 0.94075184
|
|
Singles 0.07201838 -0.20311705 -0.43751209
|
|
Pairs 0.15287228 -0.67799622 -1.46039709
|
|
Total 1.22809254 -0.88872962 -0.95715734
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87689611
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.10972531
|
|
One electron energy -797.10445342
|
|
Two electron energy 305.16267342
|
|
Virial quotient -1.00259514
|
|
Correlation energy -0.95715734
|
|
!RSPT2 STATE 1.1 Energy -279.834053443848
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000036
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000092
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.674789973697
|
|
|
|
Correlation energy -0.97988760
|
|
!RSPT3 STATE 1.1 Energy -279.856783707032
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 30010.13 8313.92 13009.46 8635.22 12.73 38.66 0.01
|
|
REAL TIME * 30129.73 SEC
|
|
DISK USED * 7.44 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 746 conf 1710 CSFs
|
|
N elec internal: 247512 conf 1714410 CSFs
|
|
N-1 el internal: 189414 conf 2176650 CSFs
|
|
N-2 el internal: 69186 conf 1229874 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -278.59405951
|
|
1 -278.66917465
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2176650
|
|
|
|
Number of internal configurations: 798480
|
|
Number of singly external configurations: 123887772
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 130278573
|
|
Total number of uncontracted configurations:16963203246
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.89D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79958531
|
|
Zeroth-order valence energy: -15.01488246
|
|
Zeroth-order total energy: -138.70674122
|
|
First-order energy: -139.88731830
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.20 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5825914 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.08787071 -0.02636121 -278.62042072 -0.02636121 -0.91890155 0.88D-01 0.16D+00 784.19
|
|
2 1 2 1.24609096 -0.99483995 -279.58889946 -0.96847874 0.00180567 0.16D-03 0.41D-03 983.76
|
|
3 1 2 1.24607111 -0.99659860 -279.59065811 -0.00175864 -0.00140762 0.12D-04 0.26D-05 1182.33
|
|
4 1 2 1.24620098 -0.99667426 -279.59073378 -0.00007567 0.00005885 0.10D-06 0.31D-06 1380.11
|
|
5 1 2 1.24620713 -0.99667723 -279.59073674 -0.00000296 -0.00003064 0.14D-07 0.36D-08 1578.12
|
|
6 1 2 1.24621012 -0.99667817 -279.59073768 -0.00000094 0.00000162 0.20D-09 0.53D-09 1775.55
|
|
7 1 2 1.24621049 -0.99667828 -279.59073779 -0.00000011 -0.00000093 0.30D-10 0.90D-11 1973.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.24621049 -0.92281513 -279.51687464
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00816712 0.00350711
|
|
Space S -0.22972181 0.08692501
|
|
Space P -0.68492620 0.15577836
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 37.5%
|
|
S 9.2% 10.3%
|
|
P 0.0% 40.3% 0.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1973.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00350711 gnorms= 0.08692501 gnormp= 0.15577836 gnorm= 1.24621049
|
|
ecorri= -0.00816712 ecorrs= -0.22972181 ecorrp= -0.68492620 ecorr= -0.99667828
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/0000222222/0 0.6833121
|
|
222222222/00022222/00 -0.6833114
|
|
222222220/000222222/0 0.0728694
|
|
222222222/000222220/0 0.0728378
|
|
22222222/0/\022222/00 0.0591097
|
|
222222220/00022222/20 0.0567664
|
|
22222222/2000222220/0 -0.0567646
|
|
22222222/200022222/00 0.0515940
|
|
22222222/000022222/20 0.0515661
|
|
2222222/2//0022222\00 0.0508447
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00350711 -0.00816712 0.97903667
|
|
Singles 0.08692501 -0.22972182 -0.49621801
|
|
Pairs 0.15577836 -0.68492623 -1.47949694
|
|
Total 1.24621049 -0.92281517 -0.99667828
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.59405951
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.29642425
|
|
One electron energy -796.54505892
|
|
Two electron energy 304.84659457
|
|
Virial quotient -1.00105377
|
|
Correlation energy -0.99667828
|
|
!RSPT2 STATE 2.3 Energy -279.590737788276
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.00006458
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00016413
|
|
|
|
!RSPT expec <2.3|H|2.3> -279.408090151637
|
|
|
|
Correlation energy -1.01445363
|
|
!RSPT3 STATE 2.3 Energy -279.608513138129
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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
|
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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|
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PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 42828.35 12818.22 8313.92 13009.46 8635.22 12.73 38.66 0.01
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REAL TIME * 42994.51 SEC
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DISK USED * 7.44 GB
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**********************************************************************************************************************************
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|
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RS3/aug-cc-pVTZ energy= -279.608513138129
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|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-279.60851314 -279.85678371 -279.61106905 -279.85658838 -278.59405951
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**********************************************************************************************************************************
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Molpro calculation terminated
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