1286 lines
54 KiB
Plaintext
1286 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1196278/molpro.mvBaZ8mk26/
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Global scratch directory : /state/partition2/1196278/molpro.mvBaZ8mk26/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196278/molpro.mvBaZ8mk26/
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id : irsamc
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Nodes nprocs
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compute-14-5.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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***,pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation
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memory,2000,m
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file,2,pyrid_sa2cas6_avtz_3b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 1.30150855 -2.31552865
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C 0.00000000 -1.30150855 -2.31552865
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C 0.00000000 2.49271907 0.03513416
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C 0.00000000 -2.49271907 0.03513416
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N 0.00000000 1.26228251 2.23104685
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N 0.00000000 -1.26228251 2.23104685
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H 0.00000000 4.52804172 0.19299731
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H 0.00000000 -4.52804172 0.19299731
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H 0.00000000 2.39011496 -4.03967703
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H 0.00000000 -2.39011496 -4.03967703}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,8,3
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closed,10,0,8,0
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wf,42,1,0
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wf,42,3,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,2}
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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 * pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation
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64 bit serial version DATE: 25-Jan-22 TIME: 09:32:10
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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 pyrid_sa2cas6_avtz_3b2.wfu assigned. Implementation=df Size= 20.40 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) = -1.63251131 -1.51758774
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -1.68746110
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_HOMO = 1.40000000
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_EHOMO = -0.38243640
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_LUMO = 2.40000000
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_ELUMO = 0.09081893
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_ENERGY(1:2) = -262.81988464 -262.67529541
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 208.27029309
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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 = 20-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml
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_PGROUP = C2v
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_TIME = 08:57:33
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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) = 2.45487238 2.45487238
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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) = -3.82343742 -3.82343742
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.40 500 610 700 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 * 0.18 SEC
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DISK USED * 31.89 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 1.301508550 -2.315528650
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2 C 6.00 0.000000000 -1.301508550 -2.315528650
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3 C 6.00 0.000000000 2.492719070 0.035134160
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4 C 6.00 0.000000000 -2.492719070 0.035134160
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5 N 7.00 0.000000000 1.262282510 2.231046850
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6 N 7.00 0.000000000 -1.262282510 2.231046850
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7 H 1.00 0.000000000 4.528041720 0.192997310
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8 H 1.00 0.000000000 -4.528041720 0.192997310
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9 H 1.00 0.000000000 2.390114960 -4.039677030
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10 H 1.00 0.000000000 -2.390114960 -4.039677030
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Bond lengths in Bohr (Angstrom)
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1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535
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( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250)
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3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020
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( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276)
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Bond angles
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1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831
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2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831
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3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398
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5-3-7 114.82815341 6-4-8 114.82815341
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 )
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NUCLEAR REPULSION ENERGY 208.27029309
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Eigenvalues of metric
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1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03
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2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01
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3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04
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4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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3366.453 MB (compressed) written to integral file ( 59.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 11.11 SEC, REAL TIME: 14.80 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.67 SEC, REAL TIME: 8.57 SEC
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FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 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 2830.71 500 700 610 900 950 970 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 20.40 500 610 700 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 * 50.61 50.49 0.01
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REAL TIME * 59.09 SEC
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DISK USED * 9.71 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 ( 10 0 8 0 )
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Number of active orbitals: 6 ( 0 3 0 3 )
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Number of external orbitals: 344 ( 112 59 114 59 )
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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: 92 (200 determinants, 400 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: 1
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Number of CSFs: 99 (117 determinants, 225 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: 2386 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 354 active/virtual )
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Total number of variables: 2703
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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 10 8 0 -262.74759003 -262.74759003 -0.00000000 0.00000074 0.00000000 0.00000000 0.21E-05 6.90
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.47E-10)
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Final energy: -262.74759003
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 5 1 s 0.99931
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2.1 2.00000 0.00000 3 1 s 0.99960
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3.1 2.00000 0.00000 1 1 s 0.99995
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4.1 2.00000 0.00000 3 2 s 0.36212 5 2 s 0.79004
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5.1 2.00000 0.00000 1 2 s 0.78616 3 2 s 0.32239 5 2 s -0.31215
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6.1 2.00000 0.00000 1 2 s -0.34509 1 1 py 0.25288 3 2 s 0.60222 5 1 pz -0.25598
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5 1 py 0.41693 7 1 s 0.36536
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7.1 2.00000 0.00000 1 1 pz 0.42503 1 1 py -0.27325 3 1 py -0.44549 5 1 pz -0.30313
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7 1 s -0.42122 9 1 s -0.48270
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8.1 2.00000 0.00000 1 1 pz -0.39723 1 1 py -0.42532 3 1 pz 0.57651 5 1 pz -0.28559
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5 1 py 0.47441
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9.1 2.00000 0.00000 1 1 py 0.62901 3 1 py -0.29680 5 1 pz -0.45935 7 1 s -0.31573
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9 1 s 0.51149 9 3 s -0.26176
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10.1 2.00000 0.00000 1 1 py 0.34929 3 1 py -0.34232 5 1 pz 0.41086 5 1 py 0.59790
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7 1 s -0.49832
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1.2 1.00000 0.00000 1 1 px 0.43828 3 1 px 0.46129 5 1 px 0.48966
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2.2 1.00000 0.00000 1 1 px 0.62535 5 1 px -0.60557
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3.2 1.00000 0.00000 1 1 px -0.43848 3 1 px 0.87729 5 1 px -0.49628
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1.3 2.00000 0.00000 5 1 s 0.99889
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2.3 2.00000 0.00000 3 1 s 1.00024
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3.3 2.00000 0.00000 1 1 s 0.99970
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4.3 2.00000 0.00000 3 2 s 0.67304 5 2 s 0.57780 7 3 s -0.40375 9 3 s 0.29615
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5.3 2.00000 0.00000 1 2 s -0.58912 1 1 py -0.28358 3 1 pz 0.46104 5 2 s 0.43883
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9 1 s -0.34637
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6.3 2.00000 0.00000 1 2 s -0.34687 1 5 s -0.26702 3 2 s 0.32646 3 4 s 0.29709
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3 1 py 0.47874 5 2 s -0.31689 7 1 s 0.66673 9 1 s -0.47038
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7.3 2.00000 0.00000 1 4 s -0.28224 1 5 s -0.30579 1 1 pz 0.56899 3 5 s 0.28802
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3 1 py -0.48992 3 1 pz -0.26347 7 1 s -0.39269 9 1 s -0.56695
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9 3 s 0.42663
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8.3 2.00000 0.00000 1 5 s 0.33592 1 1 pz 0.26610 3 5 s -0.32766 3 1 pz -0.44175
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5 2 s 0.41473 5 5 s 0.53551 5 1 pz 0.77674 9 3 s -0.26571
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1.4 1.00000 0.00000 1 1 px 0.31970 3 1 px 0.69171 5 1 px 0.44010
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2.4 1.00000 0.00000 1 1 px -0.72472 5 1 px 0.75795
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3.4 1.00000 0.00000 1 1 px 0.75923 1 3 px 0.26535 3 1 px -0.76774 5 1 px 0.75001
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CI Coefficients of symmetry 1
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=============================
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220 200 0.93273071
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200 220 -0.16425932
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222 000 -0.13967994
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2ba ab0 0.10462937
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2ab ba0 0.10462937
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2ba ba0 -0.08016949
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2ab ab0 -0.08016949
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ba0 2ab 0.06963352
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ab0 2ba 0.06963352
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a2b b0a -0.06457561
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b2a a0b -0.06457561
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Energy: -262.81988464
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CI Coefficients of symmetry 3
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=============================
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2a0 2a0 0.76298791
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22a a00 -0.52837214
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a20 20a -0.19656211
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2a2 0a0 -0.12701976
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20a a20 0.11897028
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baa aab -0.07718675
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aab baa -0.07495974
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a00 22a 0.07124638
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2a0 baa 0.06999473
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aab 2a0 -0.06783426
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2b0 aaa -0.06659015
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aba aba -0.06324123
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aaa 2b0 0.06150126
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a22 00a 0.05897398
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a20 a20 0.05530463
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Energy: -262.67529541
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -262.819884642564
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Nuclear energy 208.27029309
|
|
Kinetic energy 262.53781974
|
|
One electron energy -767.72542510
|
|
Two electron energy 296.63524737
|
|
Virial ratio 2.00107438
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63251074
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.14915665
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.675295413014
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.00582036
|
|
One electron energy -767.59343920
|
|
Two electron energy 296.64785070
|
|
Virial ratio 1.99874328
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.51758619
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.85706670
|
|
|
|
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> -1.632510740180 au = -4.149156647027 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -1.517586185713 au = -3.857066697885 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59998 5 1 s 0.99931
|
|
2.1 2.00000 -11.26781 3 1 s 0.99960
|
|
3.1 2.00000 -11.25283 1 1 s 0.99995
|
|
4.1 2.00000 -1.34264 3 2 s 0.36212 5 2 s 0.79004
|
|
5.1 2.00000 -1.10497 1 2 s 0.78616 3 2 s 0.32239 5 2 s -0.31215
|
|
6.1 2.00000 -0.88295 1 2 s -0.34509 1 1 py 0.25288 3 2 s 0.60222 5 1 pz -0.25598
|
|
5 1 py 0.41693 7 1 s 0.36536
|
|
7.1 2.00000 -0.72536 1 1 pz 0.42503 1 1 py -0.27325 3 1 py -0.44549 5 1 pz -0.30313
|
|
7 1 s -0.42122 9 1 s -0.48270
|
|
8.1 2.00000 -0.69256 1 1 pz -0.39723 1 1 py -0.42532 3 1 pz 0.57651 5 1 pz -0.28559
|
|
5 1 py 0.47441
|
|
9.1 2.00000 -0.58366 1 1 py 0.62901 3 1 py -0.29680 5 1 pz -0.45935 7 1 s -0.31573
|
|
9 1 s 0.51149 9 3 s -0.26176
|
|
10.1 2.00000 -0.47595 1 1 py 0.34929 3 1 py -0.34232 5 1 pz 0.41086 5 1 py 0.59790
|
|
7 1 s -0.49832
|
|
1.2 1.92089 -0.55209 1 1 px 0.34527 3 1 px 0.44587 5 1 px 0.57908
|
|
2.2 1.60155 -0.35311 1 1 px 0.67829 5 1 px -0.53198
|
|
3.2 0.24185 0.11663 1 1 px -0.44286 3 1 px 0.88098 5 1 px -0.48419
|
|
1.3 2.00000 -15.59921 5 1 s 0.99889
|
|
2.3 2.00000 -11.26783 3 1 s 1.00024
|
|
3.3 2.00000 -11.25155 1 1 s 0.99970
|
|
4.3 2.00000 -1.11082 3 2 s 0.67304 5 2 s 0.57780 7 3 s -0.40375 9 3 s 0.29615
|
|
5.3 2.00000 -0.89466 1 2 s -0.58912 1 1 py -0.28358 3 1 pz 0.46104 5 2 s 0.43883
|
|
9 1 s -0.34637
|
|
6.3 2.00000 -0.66039 1 2 s -0.34687 1 5 s -0.26702 3 2 s 0.32646 3 4 s 0.29709
|
|
3 1 py 0.47874 5 2 s -0.31689 7 1 s 0.66673 9 1 s -0.47038
|
|
7.3 2.00000 -0.59397 1 4 s -0.28224 1 5 s -0.30579 1 1 pz 0.56899 3 5 s 0.28802
|
|
3 1 py -0.48992 3 1 pz -0.26347 7 1 s -0.39269 9 1 s -0.56695
|
|
9 3 s 0.42663
|
|
8.3 2.00000 -0.40439 1 5 s 0.33592 1 1 pz 0.26610 3 5 s -0.32766 3 1 pz -0.44175
|
|
5 2 s 0.41473 5 5 s 0.53551 5 1 pz 0.77674 9 3 s -0.26571
|
|
1.4 1.75574 -0.35674 1 1 px 0.30902 3 1 px 0.69338 5 1 px 0.44605
|
|
2.4 0.41039 0.05563 1 1 px -0.74094 5 1 px 0.74022
|
|
3.4 0.06958 0.36310 1 1 px 0.74790 1 3 px 0.26373 3 1 px -0.76673 5 1 px 0.76407
|
|
|
|
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
|
|
=============================
|
|
|
|
220 200 0.93273903
|
|
200 220 -0.16053553
|
|
222 000 -0.13967994
|
|
2ab ba0 0.10105983
|
|
2ba ab0 0.10105983
|
|
2ba ba0 -0.07912109
|
|
2ab ab0 -0.07912109
|
|
ab0 2ba 0.06598459
|
|
ba0 2ab 0.06598459
|
|
a2b b0a -0.06510566
|
|
b2a a0b -0.06510566
|
|
|
|
Energy: -262.81988464
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a0 2a0 0.75616329
|
|
22a a00 -0.52855777
|
|
a20 20a -0.19326628
|
|
2a2 0a0 -0.12510321
|
|
20a a20 0.11483470
|
|
a20 2a0 -0.09768045
|
|
aab baa -0.07580881
|
|
baa aab -0.07512027
|
|
aab 2a0 -0.07466786
|
|
2a0 baa 0.06986942
|
|
a00 22a 0.06937661
|
|
2b0 aaa -0.06527652
|
|
aaa 2b0 0.06132432
|
|
aba aba -0.05996048
|
|
a22 00a 0.05841453
|
|
a20 a20 0.05172083
|
|
|
|
Energy: -262.67529541
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 62.95 12.34 50.49 0.01
|
|
REAL TIME * 72.43 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.77 sec, npass= 1 Memory used: 6.39 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81988464
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50768084
|
|
Zeroth-order valence energy: -21.45145621
|
|
Zeroth-order total energy: -134.68884396
|
|
First-order energy: -128.13104068
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06602636 -0.01980791 -262.83969255 -0.01980791 -0.87248375 0.66D-01 0.17D+00 8.02
|
|
2 1 1 1.23742811 -0.94573479 -263.76561943 -0.92592688 0.00110177 0.59D-04 0.15D-03 13.32
|
|
3 1 1 1.23697602 -0.94618597 -263.76607062 -0.00045119 -0.00045727 0.88D-06 0.17D-06 18.59
|
|
4 1 1 1.23702492 -0.94620296 -263.76608761 -0.00001699 0.00000545 0.14D-08 0.33D-08 23.83
|
|
5 1 1 1.23702447 -0.94620281 -263.76608745 0.00000015 -0.00000179 0.29D-10 0.69D-11 28.68
|
|
6 1 1 1.23702467 -0.94620286 -263.76608750 -0.00000005 0.00000002 0.89D-13 0.15D-12 33.42
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23702467 -0.87509546 -263.69498010
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00522724 0.00253335
|
|
Space S -0.16271765 0.06513324
|
|
Space P -0.70715057 0.16935807
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 5.8% 3.4%
|
|
P 0.3% 63.9% 2.2%
|
|
|
|
Initialization: 20.6%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 33.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00253335 gnorms= 0.06513324 gnormp= 0.16935807 gnorm= 1.23702467
|
|
ecorri= -0.00522724 ecorrs= -0.16271765 ecorrp= -0.70715057 ecorr= -0.94620286
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9327390
|
|
22222222/\22222/\0 -0.1801810
|
|
222222220022222220 -0.1605358
|
|
222222222222222000 -0.1396795
|
|
2222222/\0222222/\ -0.1120814
|
|
2222222/2\22222/0\ 0.0833340
|
|
2222222/2/22222\0\ 0.0811941
|
|
|
|
|
|
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 0.00253335 -0.00522724 0.93489887
|
|
Singles 0.06513324 -0.16271765 -0.35187911
|
|
Pairs 0.16935807 -0.70715056 -1.52922262
|
|
Total 1.23702467 -0.87509544 -0.94620286
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81988464
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.10288556
|
|
One electron energy -767.24971658
|
|
Two electron energy 295.21333599
|
|
Virial quotient -1.00252069
|
|
Correlation energy -0.94620286
|
|
!RSPT2 STATE 1.1 Energy -263.766087503176
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62088175
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.11960063
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.598837803836
|
|
|
|
Correlation energy -0.96358427
|
|
!RSPT3 STATE 1.1 Energy -263.783468910062
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 185.42 122.47 12.34 50.49 0.01
|
|
REAL TIME * 197.49 SEC
|
|
DISK USED * 9.71 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 67 conf 99 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11646 conf 69486 CSFs
|
|
N-2 el internal: 6828 conf 74754 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67529541
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 69486
|
|
|
|
Number of internal configurations: 11649
|
|
Number of singly external configurations: 4480682
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 9340527
|
|
Total number of uncontracted configurations: 1186271257
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50768084
|
|
Zeroth-order valence energy: -20.83918643
|
|
Zeroth-order total energy: -134.07657418
|
|
First-order energy: -128.59872123
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4550577 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 604505 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 1.06395631 -0.01918689 -262.69448230 -0.01918689 -0.86428151 0.64D-01 0.17D+00 1.87
|
|
2 1 1 1.23990028 -0.93870321 -263.61399862 -0.91951631 0.00056258 0.76D-04 0.12D-03 9.42
|
|
3 1 1 1.23974263 -0.93915850 -263.61445392 -0.00045530 -0.00035634 0.92D-06 0.25D-06 16.42
|
|
4 1 1 1.23981269 -0.93918170 -263.61447711 -0.00002319 0.00000303 0.32D-08 0.42D-08 23.64
|
|
5 1 1 1.23981328 -0.93918189 -263.61447730 -0.00000019 -0.00000158 0.64D-10 0.19D-10 30.62
|
|
6 1 1 1.23981369 -0.93918201 -263.61447742 -0.00000012 0.00000002 0.40D-12 0.46D-12 37.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23981369 -0.86723790 -263.54253331
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00444014 0.00226041
|
|
Space S -0.14725443 0.06359289
|
|
Space P -0.71554333 0.17396038
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 7.3% 7.4%
|
|
P 0.2% 77.6% 1.9%
|
|
|
|
Initialization: 1.0%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 37.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00226041 gnorms= 0.06359289 gnormp= 0.17396038 gnorm= 1.23981369
|
|
ecorri= -0.00444014 ecorrs= -0.14725443 ecorrp= -0.71554333 ecorr= -0.93918201
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/0222222/0 0.7561638
|
|
222222222/22222/00 -0.5285570
|
|
2222222/202222220/ -0.1932659
|
|
22222222/2222220/0 -0.1251024
|
|
222222220/22222/20 0.1148349
|
|
2222222/20222222/0 -0.0976800
|
|
22222222/022222\// 0.0955630
|
|
2222222/\/22222//\ 0.0834008
|
|
2222222///222222\0 0.0708114
|
|
2222222/002222222/ 0.0693763
|
|
2222222//\222222/0 -0.0664142
|
|
2222222//\22222\// -0.0638804
|
|
2222222/222222200/ 0.0584138
|
|
2222222///22222\/\ 0.0567706
|
|
2222222/2022222/20 0.0517206
|
|
2222222//\22222/\/ 0.0500638
|
|
|
|
|
|
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 0.00226041 -0.00444014 0.92956501
|
|
Singles 0.06359289 -0.14725442 -0.31894064
|
|
Pairs 0.17396038 -0.71554331 -1.54980637
|
|
Total 1.23981369 -0.86723788 -0.93918201
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67529541
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.53784850
|
|
One electron energy -767.11854039
|
|
Two electron energy 295.23376988
|
|
Virial quotient -1.00029077
|
|
Correlation energy -0.93918201
|
|
!RSPT2 STATE 1.3 Energy -263.614477420742
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.51000427
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.83779666
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.443510211361
|
|
|
|
Correlation energy -0.95244322
|
|
!RSPT3 STATE 1.3 Energy -263.627738631170
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 361.84 176.42 122.47 12.34 50.49 0.01
|
|
REAL TIME * 376.56 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
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 -262.81988464
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50768084
|
|
Zeroth-order valence energy: -14.07937776
|
|
Zeroth-order total energy: -127.31676551
|
|
First-order energy: -135.50311913
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06209466 -0.01862840 -262.83851304 -0.01862840 -0.86704535 0.62D-01 0.17D+00 1.66
|
|
2 1 1 1.23246166 -0.93880300 -263.75868764 -0.92017460 0.00105775 0.52D-04 0.14D-03 7.47
|
|
3 1 1 1.23201842 -0.93921991 -263.75910455 -0.00041691 -0.00042738 0.75D-06 0.15D-06 13.27
|
|
4 1 1 1.23206465 -0.93923586 -263.75912050 -0.00001595 0.00000491 0.12D-08 0.27D-08 19.06
|
|
5 1 1 1.23206418 -0.93923570 -263.75912034 0.00000016 -0.00000160 0.22D-10 0.59D-11 24.83
|
|
6 1 1 1.23206435 -0.93923575 -263.75912039 -0.00000005 0.00000002 0.69D-13 0.11D-12 30.62
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23206435 -0.86961644 -263.68950108
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00507251 0.00236192
|
|
Space S -0.15878014 0.06127912
|
|
Space P -0.70576379 0.16842332
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 6.6% 3.9%
|
|
P 0.5% 80.8% 2.4%
|
|
|
|
Initialization: 1.2%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 30.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00236192 gnorms= 0.06127912 gnormp= 0.16842332 gnorm= 1.23206435
|
|
ecorri= -0.00507251 ecorrs= -0.15878014 ecorrp= -0.70576379 ecorr= -0.93923575
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9327390
|
|
22222222/\22222/\0 -0.1801810
|
|
222222220022222220 -0.1605358
|
|
222222222222222000 -0.1396795
|
|
2222222/\0222222/\ -0.1120814
|
|
2222222/2\22222/0\ 0.0833340
|
|
2222222/2/22222\0\ 0.0811941
|
|
|
|
|
|
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 0.00236192 -0.00507251 0.92827853
|
|
Singles 0.06127912 -0.15878014 -0.34298336
|
|
Pairs 0.16842332 -0.70576377 -1.52453091
|
|
Total 1.23206435 -0.86961642 -0.93923575
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81988464
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.10147744
|
|
One electron energy -767.26309857
|
|
Two electron energy 295.23368510
|
|
Virial quotient -1.00249958
|
|
Correlation energy -0.93923575
|
|
!RSPT2 STATE 1.1 Energy -263.759120388458
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62317176
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.12542089
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.601993165606
|
|
|
|
Correlation energy -0.96360803
|
|
!RSPT3 STATE 1.1 Energy -263.783492668923
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 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 * 481.38 119.54 176.42 122.47 12.34 50.49 0.01
|
|
REAL TIME * 498.01 SEC
|
|
DISK USED * 9.71 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 67 conf 99 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11646 conf 69486 CSFs
|
|
N-2 el internal: 6828 conf 74754 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67529541
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 69486
|
|
|
|
Number of internal configurations: 11649
|
|
Number of singly external configurations: 4480682
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 9340527
|
|
Total number of uncontracted configurations: 1186271257
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50768084
|
|
Zeroth-order valence energy: -13.76820394
|
|
Zeroth-order total energy: -127.00559169
|
|
First-order energy: -135.66970372
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4550577 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 604505 words, CPU-time: 0.01 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 1.05368240 -0.01610472 -262.69140013 -0.01610472 -0.85025197 0.54D-01 0.17D+00 1.92
|
|
2 1 1 1.22612364 -0.92039179 -263.59568720 -0.90428707 0.00054939 0.56D-04 0.98D-04 8.97
|
|
3 1 1 1.22591092 -0.92075468 -263.59605009 -0.00036289 -0.00030159 0.55D-06 0.16D-06 16.99
|
|
4 1 1 1.22596675 -0.92077305 -263.59606846 -0.00001837 0.00000244 0.14D-08 0.22D-08 26.56
|
|
5 1 1 1.22596686 -0.92077306 -263.59606848 -0.00000002 -0.00000115 0.22D-10 0.76D-11 36.10
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.22596686 -0.85298301 -263.52827842
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00413906 0.00193680
|
|
Space S -0.13821282 0.05333189
|
|
Space P -0.71063112 0.17069818
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 6.4% 6.3%
|
|
P 0.2% 79.8% 1.6%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 36.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00193680 gnorms= 0.05333189 gnormp= 0.17069818 gnorm= 1.22596686
|
|
ecorri= -0.00413906 ecorrs= -0.13821282 ecorrp= -0.71063112 ecorr= -0.92077306
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/0222222/0 0.7561638
|
|
222222222/22222/00 -0.5285570
|
|
2222222/202222220/ -0.1932659
|
|
22222222/2222220/0 -0.1251024
|
|
222222220/22222/20 0.1148349
|
|
2222222/20222222/0 -0.0976800
|
|
22222222/022222\// 0.0955630
|
|
2222222/\/22222//\ 0.0834008
|
|
2222222///222222\0 0.0708114
|
|
2222222/002222222/ 0.0693763
|
|
2222222//\222222/0 -0.0664142
|
|
2222222//\22222\// -0.0638804
|
|
2222222/222222200/ 0.0584138
|
|
2222222///22222\/\ 0.0567706
|
|
2222222/2022222/20 0.0517206
|
|
2222222//\22222/\/ 0.0500638
|
|
|
|
|
|
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 0.00193680 -0.00413905 0.91183704
|
|
Singles 0.05333189 -0.13821282 -0.29839432
|
|
Pairs 0.17069818 -0.71063112 -1.53421578
|
|
Total 1.22596686 -0.85298300 -0.92077306
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67529541
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.54336818
|
|
One electron energy -767.15781492
|
|
Two electron energy 295.29145336
|
|
Virial quotient -1.00019997
|
|
Correlation energy -0.92077306
|
|
!RSPT2 STATE 1.3 Energy -263.596068476877
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.51491175
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.85026940
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.450215424442
|
|
|
|
Correlation energy -0.95002646
|
|
!RSPT3 STATE 1.3 Energy -263.625321869307
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 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 * 658.17 176.78 119.54 176.42 122.47 12.34 50.49 0.01
|
|
REAL TIME * 676.98 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.625321869307
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.62532187 -263.78349267 -263.62773863 -263.78346891 -262.67529541
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|