1321 lines
55 KiB
Plaintext
1321 lines
55 KiB
Plaintext
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Working directory : /state/partition2/1196250/molpro.GdN9jhYu0V/
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Global scratch directory : /state/partition2/1196250/molpro.GdN9jhYu0V/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196250/molpro.GdN9jhYu0V/
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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= 0.01 sec
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***,pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1A2 calculation
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memory,2000,m
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file,2,pyrid_sa2cas8_avtz_3a2.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,9,0,7,0
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wf,42,1,0
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wf,42,4,2
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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,42,4,2}
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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,42,4,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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(10,8)/aug-cc-pVTZ 1Ag and triplet 1A2 calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 18:47:25
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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_sa2cas8_avtz_3a2.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) = -1.70428313 -0.54609308
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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) = -262.81788111 -262.65277256
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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) = 11.97248993 11.97248993
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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 * 0.17 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: 14.83 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.58 SEC, REAL TIME: 8.56 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 * 50.49 50.36 0.01
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REAL TIME * 59.04 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: 16 ( 9 0 7 0 )
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Number of active orbitals: 8 ( 1 3 1 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: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 320 (788 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 384 (500 determinants, 1960 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: 2402 ( 16 closed/active, 1806 closed/virtual, 0 active/active, 580 active/virtual )
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Total number of variables: 3690
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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 13 43 0 -262.73532683 -262.73532684 -0.00000000 0.00001769 0.00000000 0.00000002 0.15E-07 6.91
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.74E-08)
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Final energy: -262.73532684
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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 0.99939
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2.1 2.00000 0.00000 3 1 s 0.99961
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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 0.35455 5 2 s 0.79038
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5.1 2.00000 0.00000 1 2 s 0.79543 3 2 s 0.32625 5 2 s -0.27929
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6.1 2.00000 0.00000 1 2 s -0.32541 1 1 py 0.25013 3 2 s 0.58685 5 1 py 0.50064
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7 1 s 0.36754
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7.1 2.00000 0.00000 1 1 pz 0.61517 3 1 pz -0.28939 3 1 py -0.35093 7 1 s -0.31737
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9 1 s -0.57171 9 3 s 0.25779
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8.1 2.00000 0.00000 1 1 py -0.52936 3 1 pz 0.47101 5 1 py 0.52880 7 1 s -0.30470
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9.1 2.00000 0.00000 1 1 py 0.69085 3 1 py -0.46892 7 1 s -0.56732 7 3 s 0.30708
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9 1 s 0.42803
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10.1 1.00000 0.00000 5 2 s 0.31710 5 1 pz 0.71531 5 1 py 0.43258
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1.2 1.00000 0.00000 1 1 px 0.44486 3 1 px 0.44018 5 1 px 0.51421
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2.2 1.00000 0.00000 1 1 px 0.62402 5 1 px -0.60084
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3.2 1.00000 0.00000 1 1 px -0.38793 3 1 px 0.83971 5 1 px -0.44306
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1.3 2.00000 0.00000 5 1 s 0.99899
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2.3 2.00000 0.00000 3 1 s 1.00027
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3.3 2.00000 0.00000 1 1 s 0.99977
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4.3 2.00000 0.00000 3 2 s 0.65965 5 2 s 0.59557 7 3 s -0.40668 9 3 s 0.31016
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5.3 2.00000 0.00000 1 2 s -0.59464 1 1 py -0.28883 3 2 s -0.25302 3 1 pz 0.46455
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5 2 s 0.41467 9 1 s -0.34508
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6.3 2.00000 0.00000 1 2 s -0.34139 3 2 s 0.31221 3 4 s 0.31574 3 1 py 0.49784
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5 2 s -0.28844 7 1 s 0.67690 9 1 s -0.46162
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7.3 2.00000 0.00000 1 4 s -0.30478 1 5 s -0.25392 1 1 pz 0.60729 3 1 py -0.45482
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3 1 pz -0.33090 7 1 s -0.37561 9 1 s -0.60709 9 3 s 0.37995
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8.3 1.00000 0.00000 1 5 s 0.35399 3 5 s -0.35524 3 1 pz -0.37303 5 2 s 0.46220
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5 5 s 0.49069 5 1 pz 0.81036 9 3 s -0.35244
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1.4 1.00000 0.00000 1 1 px 0.25919 3 1 px 0.67615 5 1 px 0.50523
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2.4 1.00000 0.00000 1 1 px -0.53676 3 1 px -0.37508 5 1 px 0.92534
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3.4 1.00000 0.00000 1 1 px 1.01924 3 1 px -0.68960 5 1 px 0.45486
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CI Coefficients of symmetry 1
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=============================
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2 220 2 200 0.92398054
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2 200 2 220 -0.14271276
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2 222 2 000 -0.14046241
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2 2ab 2 ba0 0.09558133
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2 2ba 2 ab0 0.09558133
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2 220 2 ba0 0.09198630
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2 220 2 ab0 -0.09198630
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2 2ba 2 ba0 -0.07211949
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2 2ab 2 ab0 -0.07211949
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2 ba0 2 2ab 0.05487560
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2 ab0 2 2ba 0.05487560
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2 a2b 2 b0a -0.05457547
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2 b2a 2 a0b -0.05457547
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2 200 2 202 -0.05013015
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Energy: -262.81788111
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CI Coefficients of symmetry 4
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=============================
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2 22a a 200 0.86226072
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a 220 2 2a0 0.30337744
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2 22a a ab0 0.13053982
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2 22b a aa0 -0.11666503
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2 22a a 020 -0.11044728
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2 20a a 220 -0.09136480
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a 2ba 2 2a0 0.08851556
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2 2a0 a 2ba -0.08159311
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a 2aa 2 2b0 -0.06930668
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2 a22 a 200 0.06839228
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2 22b a a0a -0.06517530
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a 220 2 20a 0.06120124
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2 2a2 a ba0 -0.05401840
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2 22a a ba0 -0.05373385
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a 2ba 2 a20 -0.05272929
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2 2a0 a 220 -0.05205430
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2 2a2 a 200 -0.05196720
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a b2a 2 2a0 -0.05168874
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2 aba a 2ba 0.05130741
|
|
2 a20 a 2ba -0.05109532
|
|
2 20a a 202 -0.05062363
|
|
|
|
Energy: -262.65277256
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.817881111230
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.60774365
|
|
One electron energy -767.68910065
|
|
Two electron energy 296.60092645
|
|
Virial ratio 2.00080020
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70428313
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.33157192
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -262.652772558849
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.44903451
|
|
One electron energy -767.44690601
|
|
Two electron energy 296.52384037
|
|
Virial ratio 2.00077630
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.54609307
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.38793923
|
|
|
|
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> -1.704283132400 au = -4.331571923644 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.546093072846 au = -1.387939232083 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62789 5 1 s 0.99939
|
|
2.1 2.00000 -11.26211 3 1 s 0.99961
|
|
3.1 2.00000 -11.24778 1 1 s 0.99995
|
|
4.1 2.00000 -1.35017 3 2 s 0.35455 5 2 s 0.79038
|
|
5.1 2.00000 -1.09708 1 2 s 0.79543 3 2 s 0.32625 5 2 s -0.27929
|
|
6.1 2.00000 -0.87708 1 2 s -0.32541 1 1 py 0.25013 3 2 s 0.58685 5 1 py 0.50064
|
|
7 1 s 0.36754
|
|
7.1 2.00000 -0.70289 1 1 pz 0.61517 3 1 pz -0.28939 3 1 py -0.35093 7 1 s -0.31737
|
|
9 1 s -0.57171 9 3 s 0.25779
|
|
8.1 2.00000 -0.68783 1 1 py -0.52936 3 1 pz 0.47101 5 1 py 0.52880 7 1 s -0.30470
|
|
9.1 2.00000 -0.54573 1 1 py 0.69085 3 1 py -0.46892 7 1 s -0.56732 7 3 s 0.30708
|
|
9 1 s 0.42803
|
|
10.1 1.93262 -0.52836 5 2 s 0.31710 5 1 pz 0.71531 5 1 py 0.43258
|
|
1.2 1.95071 -0.57962 1 1 px 0.27406 3 1 px 0.41274 5 1 px 0.65603
|
|
2.2 1.90057 -0.39628 1 1 px 0.70588 5 1 px -0.46114
|
|
3.2 0.50437 0.06087 1 1 px -0.40549 3 1 px 0.84032 5 1 px -0.42272
|
|
1.3 2.00000 -15.62706 5 1 s 0.99899
|
|
2.3 2.00000 -11.26213 3 1 s 1.00027
|
|
3.3 2.00000 -11.24643 1 1 s 0.99977
|
|
4.3 2.00000 -1.11372 3 2 s 0.65965 5 2 s 0.59557 7 3 s -0.40668 9 3 s 0.31016
|
|
5.3 2.00000 -0.88969 1 2 s -0.59464 1 1 py -0.28883 3 2 s -0.25302 3 1 pz 0.46455
|
|
5 2 s 0.41467 9 1 s -0.34508
|
|
6.3 2.00000 -0.65379 1 2 s -0.34139 3 2 s 0.31221 3 4 s 0.31574 3 1 py 0.49784
|
|
5 2 s -0.28844 7 1 s 0.67690 9 1 s -0.46162
|
|
7.3 2.00000 -0.58262 1 4 s -0.30478 1 5 s -0.25392 1 1 pz 0.60729 3 1 py -0.45482
|
|
3 1 pz -0.33090 7 1 s -0.37561 9 1 s -0.60709 9 3 s 0.37995
|
|
8.3 1.56313 -0.34546 1 5 s 0.35399 3 5 s -0.35524 3 1 pz -0.37303 5 2 s 0.46220
|
|
5 5 s 0.49069 5 1 pz 0.81036 9 3 s -0.35244
|
|
1.4 1.89083 -0.37998 1 1 px 0.25791 3 1 px 0.67917 5 1 px 0.50124
|
|
2.4 0.19491 0.08491 1 1 px -0.72721 5 1 px 0.81821
|
|
3.4 0.06287 0.35853 1 1 px 0.89374 3 1 px -0.74793 5 1 px 0.63063
|
|
|
|
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
|
|
=============================
|
|
|
|
2 220 2 200 0.92153889
|
|
2 222 2 000 -0.14046240
|
|
2 200 2 220 -0.13728168
|
|
2 220 2 ba0 0.09402157
|
|
2 220 2 ab0 -0.09402157
|
|
2 2ab 2 ba0 0.08691608
|
|
2 2ba 2 ab0 0.08691608
|
|
2 2ba 2 ba0 -0.06952526
|
|
2 2ab 2 ab0 -0.06952526
|
|
2 020 2 220 -0.06438302
|
|
2 a2b 2 b0a -0.05632074
|
|
2 b2a 2 a0b -0.05632074
|
|
2 ba0 2 2ab 0.05160035
|
|
2 ab0 2 2ba 0.05160035
|
|
|
|
Energy: -262.81788111
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2 22a a 200 0.86313515
|
|
a 220 2 2a0 0.28231384
|
|
2 22a a ab0 0.12404947
|
|
a 220 2 20a 0.11745149
|
|
2 20a a 220 -0.10646658
|
|
2 22b a aa0 -0.10190085
|
|
2 22a a 020 -0.09441311
|
|
2 22b a a0a -0.08719045
|
|
2 2a0 a 220 -0.08713559
|
|
2 2a0 a 2ba -0.08127573
|
|
a 2ba 2 2a0 0.07300723
|
|
a b2a 2 2a0 -0.07019446
|
|
2 a22 a 200 0.07013203
|
|
2 22a a ba0 -0.05942290
|
|
a 2aa 2 2b0 -0.05697821
|
|
2 2a2 a ab0 0.05469697
|
|
2 22a a a0b 0.05313523
|
|
2 2a2 a ba0 -0.05255738
|
|
2 2b0 a 2aa 0.05220793
|
|
a 200 2 22a -0.05025997
|
|
|
|
Energy: -262.65277256
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 62.83 12.34 50.36 0.01
|
|
REAL TIME * 72.42 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: 224 conf 320 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35586 conf 148302 CSFs
|
|
N-2 el internal: 22187 conf 143486 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81788111
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148302
|
|
|
|
Number of internal configurations: 12090
|
|
Number of singly external configurations: 12620970
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17481256
|
|
Total number of uncontracted configurations: 2247784914
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50726572
|
|
Zeroth-order valence energy: -21.48095332
|
|
Zeroth-order total energy: -134.71792596
|
|
First-order energy: -128.09995516
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.37 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06753648 -0.02026094 -262.83814206 -0.02026094 -0.87560146 0.68D-01 0.17D+00 10.12
|
|
2 1 1 1.23806832 -0.94695312 -263.76483423 -0.92669218 0.00110632 0.23D-03 0.17D-03 32.21
|
|
3 1 1 1.23747690 -0.94770753 -263.76558864 -0.00075441 -0.00070562 0.34D-05 0.49D-06 53.83
|
|
4 1 1 1.23759161 -0.94774900 -263.76563011 -0.00004147 0.00001253 0.51D-07 0.11D-07 75.83
|
|
5 1 1 1.23759102 -0.94774891 -263.76563003 0.00000008 -0.00000583 0.12D-08 0.13D-09 99.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23759102 -0.87647161 -263.69435272
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00417251 0.00189339
|
|
Space S -0.16582899 0.06658156
|
|
Space P -0.70647011 0.16911606
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 6.1% 4.6%
|
|
P 0.2% 78.2% 0.7%
|
|
|
|
Initialization: 7.3%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 99.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00189339 gnorms= 0.06658156 gnormp= 0.16911606 gnorm= 1.23759102
|
|
ecorri= -0.00417251 ecorrs= -0.16582899 ecorrp= -0.70647011 ecorr= -0.94774891
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9215389
|
|
22222222/\22222/\0 -0.1564412
|
|
222222222222222000 -0.1404630
|
|
222222220022222220 -0.1372820
|
|
222222222022222/\0 -0.1329662
|
|
2222222/\0222222/\ -0.0843442
|
|
2222222/2/22222\0\ 0.0732921
|
|
2222222/2\22222/0\ 0.0703263
|
|
22222222/\22222200 -0.0702011
|
|
2222222/2\22222/\0 0.0685291
|
|
222222202022222220 -0.0643829
|
|
2222222200222222/\ 0.0639797
|
|
2222222/2\22222200 0.0634591
|
|
2222222/\022222220 -0.0630406
|
|
|
|
|
|
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 0.00189339 -0.00417249 0.93872554
|
|
Singles 0.06658156 -0.16582918 -0.35862961
|
|
Pairs 0.16911606 -0.70647018 -1.52784484
|
|
Total 1.23759102 -0.87647185 -0.94774891
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81788111
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.12547235
|
|
One electron energy -767.23403631
|
|
Two electron energy 295.19811320
|
|
Virial quotient -1.00243290
|
|
Correlation energy -0.94774891
|
|
!RSPT2 STATE 1.1 Energy -263.765630026059
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.60116175
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.06948068
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.597836315142
|
|
|
|
Correlation energy -0.96526628
|
|
!RSPT3 STATE 1.1 Energy -263.783147392354
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 482.68 419.84 12.34 50.36 0.01
|
|
REAL TIME * 497.72 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: 4 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 176 conf 384 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 33496 conf 257736 CSFs
|
|
N-2 el internal: 18195 conf 274486 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.65277256
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 257736
|
|
|
|
Number of internal configurations: 18054
|
|
Number of singly external configurations: 21741504
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 26607754
|
|
Total number of uncontracted configurations: 4304652956
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50726572
|
|
Zeroth-order valence energy: -20.83604248
|
|
Zeroth-order total energy: -134.07301511
|
|
First-order energy: -128.57975744
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10236768 words, CPU-Time: 0.52 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 812566 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 1.08594517 -0.02578355 -262.67855611 -0.02578355 -0.89896565 0.86D-01 0.17D+00 5.07
|
|
2 1 1 1.26084111 -0.97973378 -263.63250634 -0.95395023 0.00125293 0.41D-03 0.16D-03 44.02
|
|
3 1 1 1.26086691 -0.98082058 -263.63359314 -0.00108680 -0.00084252 0.79D-05 0.62D-06 82.37
|
|
4 1 1 1.26097836 -0.98086455 -263.63363711 -0.00004397 0.00001392 0.23D-06 0.17D-07 119.64
|
|
5 1 1 1.26098940 -0.98086807 -263.63364063 -0.00000353 -0.00000933 0.12D-07 0.47D-09 160.55
|
|
6 1 1 1.26098974 -0.98086818 -263.63364074 -0.00000011 0.00000033 0.64D-09 0.24D-10 201.59
|
|
7 1 1 1.26099018 -0.98086831 -263.63364087 -0.00000013 -0.00000020 0.44D-10 0.15D-11 242.59
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.26099018 -0.90257126 -263.55534382
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00580754 0.00414233
|
|
Space S -0.19079066 0.08495612
|
|
Space P -0.70597306 0.17189173
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 5.1% 6.6%
|
|
P 0.1% 85.4% 0.5%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 242.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00414233 gnorms= 0.08495612 gnormp= 0.17189173 gnorm= 1.26099018
|
|
ecorri= -0.00580754 ecorrs= -0.19079066 ecorrp= -0.70597306 ecorr= -0.98086831
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/2222/200 0.8631349
|
|
222222/220222222/0 0.2823145
|
|
222222222/2222//\0 0.1432399
|
|
222222/2202222220/ 0.1174516
|
|
222222220/2222/220 -0.1064667
|
|
222222222/2222\//0 0.0984114
|
|
222222222/2222/020 -0.0944129
|
|
22222222/02222/220 -0.0871362
|
|
22222222/02222/2\/ -0.0849273
|
|
222222222/2222\/0/ 0.0739100
|
|
2222222/222222/200 0.0701317
|
|
222222/2//222222\0 -0.0657929
|
|
22222222/22222//\0 0.0631586
|
|
222222222/2222//0\ 0.0613551
|
|
222222/2\/222222/0 0.0611887
|
|
222222/\2/222222/0 -0.0563266
|
|
2222222/\/2222/2/\ -0.0545409
|
|
222222//2/222222\0 0.0510233
|
|
222222220/2222/2/\ 0.0509976
|
|
222222222/2222/0/\ -0.0508828
|
|
222222/2002222222/ -0.0502602
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00414233 -0.00580754 0.96824563
|
|
Singles 0.08495612 -0.19079066 -0.41468308
|
|
Pairs 0.17189173 -0.70597305 -1.53443086
|
|
Total 1.26099018 -0.90257126 -0.98086831
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.65277256
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.07069753
|
|
One electron energy -766.96685009
|
|
Two electron energy 295.06291614
|
|
Virial quotient -1.00213989
|
|
Correlation energy -0.98086831
|
|
!RSPT2 STATE 1.4 Energy -263.633640868945
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.63938489
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.62504786
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.427510605878
|
|
|
|
Correlation energy -0.97693708
|
|
!RSPT3 STATE 1.4 Energy -263.629709642135
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1228.82 746.14 419.84 12.34 50.36 0.01
|
|
REAL TIME * 1251.62 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: 224 conf 320 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35586 conf 148302 CSFs
|
|
N-2 el internal: 22187 conf 143486 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81788111
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148302
|
|
|
|
Number of internal configurations: 12090
|
|
Number of singly external configurations: 12620970
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17481256
|
|
Total number of uncontracted configurations: 2247784914
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50726572
|
|
Zeroth-order valence energy: -14.11645621
|
|
Zeroth-order total energy: -127.35342884
|
|
First-order energy: -135.46445227
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.30 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06271537 -0.01881461 -262.83669572 -0.01881461 -0.86934334 0.63D-01 0.17D+00 3.26
|
|
2 1 1 1.23254872 -0.93932130 -263.75720242 -0.92050669 0.00087963 0.17D-03 0.16D-03 25.70
|
|
3 1 1 1.23194523 -0.93998434 -263.75786545 -0.00066303 -0.00063352 0.23D-05 0.37D-06 47.19
|
|
4 1 1 1.23205321 -0.94002221 -263.75790332 -0.00003787 0.00000710 0.22D-07 0.73D-08 69.16
|
|
5 1 1 1.23205249 -0.94002205 -263.75790316 0.00000016 -0.00000454 0.42D-09 0.61D-10 92.17
|
|
6 1 1 1.23205304 -0.94002221 -263.75790332 -0.00000016 0.00000009 0.78D-11 0.14D-11 115.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23205304 -0.87040630 -263.68828741
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00405503 0.00177535
|
|
Space S -0.16134456 0.06216145
|
|
Space P -0.70500671 0.16811624
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 6.5% 4.9%
|
|
P 0.1% 84.6% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 115.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00177535 gnorms= 0.06216145 gnormp= 0.16811624 gnorm= 1.23205304
|
|
ecorri= -0.00405503 ecorrs= -0.16134456 ecorrp= -0.70500671 ecorr= -0.94002221
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9215389
|
|
22222222/\22222/\0 -0.1564412
|
|
222222222222222000 -0.1404630
|
|
222222220022222220 -0.1372820
|
|
222222222022222/\0 -0.1329662
|
|
2222222/\0222222/\ -0.0843442
|
|
2222222/2/22222\0\ 0.0732921
|
|
2222222/2\22222/0\ 0.0703263
|
|
22222222/\22222200 -0.0702011
|
|
2222222/2\22222/\0 0.0685291
|
|
222222202022222220 -0.0643829
|
|
2222222200222222/\ 0.0639797
|
|
2222222/2\22222200 0.0634591
|
|
2222222/\022222220 -0.0630406
|
|
|
|
|
|
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 0.00177535 -0.00405503 0.93126344
|
|
Singles 0.06216145 -0.16134452 -0.34849806
|
|
Pairs 0.16811624 -0.70500669 -1.52278759
|
|
Total 1.23205304 -0.87040624 -0.94002221
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81788111
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.12968551
|
|
One electron energy -767.24462579
|
|
Two electron energy 295.21642938
|
|
Virial quotient -1.00238748
|
|
Correlation energy -0.94002221
|
|
!RSPT2 STATE 1.1 Energy -263.757903324395
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61802361
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.11233646
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.601076999578
|
|
|
|
Correlation energy -0.96493884
|
|
!RSPT3 STATE 1.1 Energy -263.782819951787
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1665.75 436.93 746.14 419.84 12.34 50.36 0.01
|
|
REAL TIME * 1692.97 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: 4 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 176 conf 384 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 33496 conf 257736 CSFs
|
|
N-2 el internal: 18195 conf 274486 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.65277256
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 257736
|
|
|
|
Number of internal configurations: 18054
|
|
Number of singly external configurations: 21741504
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 26607754
|
|
Total number of uncontracted configurations: 4304652956
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50726572
|
|
Zeroth-order valence energy: -13.74571954
|
|
Zeroth-order total energy: -126.98269218
|
|
First-order energy: -135.67008038
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10236768 words, CPU-Time: 0.43 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 812566 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 1.07211843 -0.02163553 -262.67440809 -0.02163553 -0.88165392 0.72D-01 0.17D+00 4.75
|
|
2 1 1 1.24316138 -0.95694745 -263.60972001 -0.93531192 0.00089333 0.24D-03 0.13D-03 42.58
|
|
3 1 1 1.24286782 -0.95771388 -263.61048643 -0.00076643 -0.00065872 0.27D-05 0.33D-06 79.02
|
|
4 1 1 1.24296933 -0.95775030 -263.61052286 -0.00003643 0.00000501 0.32D-07 0.64D-08 114.34
|
|
5 1 1 1.24297163 -0.95775106 -263.61052362 -0.00000076 -0.00000516 0.63D-09 0.52D-10 149.70
|
|
6 1 1 1.24297219 -0.95775123 -263.61052379 -0.00000017 0.00000005 0.13D-10 0.13D-11 184.90
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24297219 -0.88485957 -263.53763213
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00505196 0.00288560
|
|
Space S -0.17902587 0.07162773
|
|
Space P -0.70078174 0.16845887
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 5.6% 7.0%
|
|
P 0.1% 84.1% 0.5%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 184.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00288560 gnorms= 0.07162773 gnormp= 0.16845887 gnorm= 1.24297219
|
|
ecorri= -0.00505196 ecorrs= -0.17902587 ecorrp= -0.70078174 ecorr= -0.95775123
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/2222/200 0.8631349
|
|
222222/220222222/0 0.2823145
|
|
222222222/2222//\0 0.1432399
|
|
222222/2202222220/ 0.1174516
|
|
222222220/2222/220 -0.1064667
|
|
222222222/2222\//0 0.0984114
|
|
222222222/2222/020 -0.0944129
|
|
22222222/02222/220 -0.0871362
|
|
22222222/02222/2\/ -0.0849273
|
|
222222222/2222\/0/ 0.0739100
|
|
2222222/222222/200 0.0701317
|
|
222222/2//222222\0 -0.0657929
|
|
22222222/22222//\0 0.0631586
|
|
222222222/2222//0\ 0.0613551
|
|
222222/2\/222222/0 0.0611887
|
|
222222/\2/222222/0 -0.0563266
|
|
2222222/\/2222/2/\ -0.0545409
|
|
222222//2/222222\0 0.0510233
|
|
222222220/2222/2/\ 0.0509976
|
|
222222222/2222/0/\ -0.0508828
|
|
222222/2002222222/ -0.0502602
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00288560 -0.00505196 0.94681490
|
|
Singles 0.07162773 -0.17902581 -0.38754673
|
|
Pairs 0.16845887 -0.70078172 -1.51701939
|
|
Total 1.24297219 -0.88485949 -0.95775123
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.65277256
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.06062069
|
|
One electron energy -767.00130963
|
|
Two electron energy 295.12049276
|
|
Virial quotient -1.00209040
|
|
Correlation energy -0.95775123
|
|
!RSPT2 STATE 1.4 Energy -263.610523788035
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.62223687
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.58146479
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.437755652457
|
|
|
|
Correlation energy -0.97571214
|
|
!RSPT3 STATE 1.4 Energy -263.628484695092
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2340.32 674.56 436.93 746.14 419.84 12.34 50.36 0.01
|
|
REAL TIME * 2373.96 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.628484695092
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.62848470 -263.78281995 -263.62970964 -263.78314739 -262.65277256
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|