1334 lines
55 KiB
Plaintext
1334 lines
55 KiB
Plaintext
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Working directory : /state/partition1/1196249/molpro.YiQZUT6NMK/
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Global scratch directory : /state/partition1/1196249/molpro.YiQZUT6NMK/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196249/molpro.YiQZUT6NMK/
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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(10,8)/aug-cc-pVTZ 1Ag,1A2 calculation
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memory,2000,m
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file,2,pyrid_sa2cas8_avtz_a2.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,42,4,0
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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,42,4,0}
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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,42,4,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1A2 calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 18:46:08
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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_a2.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) = -1.71822432 -0.62534705
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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) = -262.81705081 -262.63948283
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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) = 11.97803909 11.97803909
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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: 10.97 SEC, REAL TIME: 14.57 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.27 SEC, REAL TIME: 8.27 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 * 49.57 49.44 0.01
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REAL TIME * 58.00 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=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 280 (780 determinants, 3136 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: 3970
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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 47 0 -262.72826682 -262.72826682 -0.00000000 0.00002324 0.00000000 0.00000001 0.45E-08 6.77
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.40E-08)
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Final energy: -262.72826682
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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 0.99952
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3.1 2.00000 0.00000 1 1 s 0.99986
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4.1 2.00000 0.00000 3 2 s 0.35608 5 2 s 0.78949
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5.1 2.00000 0.00000 1 2 s 0.79547 3 2 s 0.32474 5 2 s -0.28301
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6.1 2.00000 0.00000 1 2 s -0.32411 1 1 py 0.25301 3 2 s 0.58974 5 1 py 0.49291
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7 1 s 0.37414
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7.1 2.00000 0.00000 1 1 pz 0.62708 3 1 pz -0.33267 3 1 py -0.32056 7 1 s -0.28094
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9 1 s -0.56337 9 3 s 0.25486
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8.1 2.00000 0.00000 1 1 py -0.55405 3 1 pz 0.43806 3 1 py -0.26234 5 1 py 0.52955
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7 1 s -0.31623
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9.1 2.00000 0.00000 1 1 py 0.67770 3 1 py -0.47988 5 1 py 0.26192 7 1 s -0.58288
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7 3 s 0.31203 9 1 s 0.41396
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10.1 1.00000 0.00000 5 2 s 0.30992 5 1 pz 0.72795 5 1 py 0.40669
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1.2 1.00000 0.00000 1 1 px 0.46087 3 1 px 0.43120 5 1 px 0.50788
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2.2 1.00000 0.00000 1 1 px 0.60805 5 1 px -0.61852
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3.2 1.00000 0.00000 1 1 px -0.39460 3 1 px 0.84556 5 1 px -0.40200
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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 1.00019
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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 0.66502 5 2 s 0.58581 7 3 s -0.41087 9 3 s 0.31549
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5.3 2.00000 0.00000 1 2 s -0.59463 1 1 py -0.28884 3 1 pz 0.46479 5 2 s 0.41631
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9 1 s -0.34603
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6.3 2.00000 0.00000 1 2 s -0.34176 3 2 s 0.31677 3 4 s 0.31286 3 1 py 0.49267
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5 2 s -0.29481 7 1 s 0.67382 9 1 s -0.46495
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7.3 2.00000 0.00000 1 4 s -0.30279 1 5 s -0.25087 1 1 pz 0.60593 3 1 py -0.45931
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3 1 pz -0.33071 7 1 s -0.38157 9 1 s -0.60294 9 3 s 0.38095
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8.3 1.00000 0.00000 1 5 s 0.35767 3 5 s -0.35542 3 1 pz -0.36834 5 2 s 0.46353
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5 5 s 0.48431 5 1 pz 0.81253 9 3 s -0.35177
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1.4 1.00000 0.00000 1 1 px 0.25911 3 1 px 0.67645 5 1 px 0.50689
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2.4 1.00000 0.00000 1 1 px -0.55155 3 1 px -0.37588 5 1 px 0.91807
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3.4 1.00000 0.00000 1 1 px 1.01243 3 1 px -0.70234 5 1 px 0.45806
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CI Coefficients of symmetry 1
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=============================
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2 220 2 200 0.92128456
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2 200 2 220 -0.14468136
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2 222 2 000 -0.14205578
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2 220 2 ba0 0.09920271
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2 220 2 ab0 -0.09920271
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2 2ab 2 ba0 0.09368542
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2 2ba 2 ab0 0.09368542
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2 2ba 2 ba0 -0.07072609
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2 2ab 2 ab0 -0.07072609
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2 ab0 2 2ba 0.05608769
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2 ba0 2 2ab 0.05608769
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2 a2b 2 b0a -0.05558175
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2 b2a 2 a0b -0.05558175
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Energy: -262.81705081
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CI Coefficients of symmetry 4
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=============================
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2 22b a 200 -0.62049870
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2 22a b 200 0.62049870
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a 220 2 2b0 -0.13293942
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b 220 2 2a0 0.13293942
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2 22b a ba0 0.12081833
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2 22a b ab0 0.12081833
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2 22b b aa0 -0.10465305
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2 22a a bb0 -0.10465305
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2 22a b 020 -0.08555714
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2 22b a 020 0.08555714
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b 2aa 2 2b0 -0.07368367
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a 2bb 2 2a0 -0.07368367
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b 2ba 2 2a0 0.06503942
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a 2ab 2 2b0 0.06503942
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2 20b a 220 0.06151089
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2 20a b 220 -0.06151089
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2 2a0 b 2ba -0.06080595
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2 2b0 a 2ab -0.06080595
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2 b22 a 200 -0.05407867
|
|
2 a22 b 200 0.05407867
|
|
2 22a a b0b -0.05175842
|
|
2 22b b a0a -0.05175842
|
|
2 2a2 b 200 -0.05112479
|
|
2 2b2 a 200 0.05112479
|
|
|
|
Energy: -262.63948283
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.817050811693
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.59847783
|
|
One electron energy -767.68731581
|
|
Two electron energy 296.59997191
|
|
Virial ratio 2.00083235
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.71822432
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.36700457
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -262.639482834933
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.42078897
|
|
One electron energy -767.42807127
|
|
Two electron energy 296.51829535
|
|
Virial ratio 2.00083337
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.62534704
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.58936954
|
|
|
|
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> -1.718224321985 au = -4.367004572271 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.625347042327 au = -1.589369535837 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62617 5 1 s 0.99939
|
|
2.1 2.00000 -11.26329 3 1 s 0.99952
|
|
3.1 2.00000 -11.24975 1 1 s 0.99986
|
|
4.1 2.00000 -1.34882 3 2 s 0.35608 5 2 s 0.78949
|
|
5.1 2.00000 -1.09854 1 2 s 0.79547 3 2 s 0.32474 5 2 s -0.28301
|
|
6.1 2.00000 -0.87697 1 2 s -0.32411 1 1 py 0.25301 3 2 s 0.58974 5 1 py 0.49291
|
|
7 1 s 0.37414
|
|
7.1 2.00000 -0.70388 1 1 pz 0.62708 3 1 pz -0.33267 3 1 py -0.32056 7 1 s -0.28094
|
|
9 1 s -0.56337 9 3 s 0.25486
|
|
8.1 2.00000 -0.68529 1 1 py -0.55405 3 1 pz 0.43806 3 1 py -0.26234 5 1 py 0.52955
|
|
7 1 s -0.31623
|
|
9.1 2.00000 -0.54278 1 1 py 0.67770 3 1 py -0.47988 5 1 py 0.26192 7 1 s -0.58288
|
|
7 3 s 0.31203 9 1 s 0.41396
|
|
10.1 1.95948 -0.53741 5 2 s 0.30992 5 1 pz 0.72795 5 1 py 0.40669
|
|
1.2 1.94782 -0.57886 1 1 px 0.27717 3 1 px 0.40907 5 1 px 0.65732
|
|
2.2 1.89964 -0.39733 1 1 px 0.70343 5 1 px -0.46363
|
|
3.2 0.53341 0.05482 1 1 px -0.40768 3 1 px 0.84272 5 1 px -0.39381
|
|
1.3 2.00000 -15.62536 5 1 s 0.99899
|
|
2.3 2.00000 -11.26331 3 1 s 1.00019
|
|
3.3 2.00000 -11.24840 1 1 s 0.99970
|
|
4.3 2.00000 -1.11325 3 2 s 0.66502 5 2 s 0.58581 7 3 s -0.41087 9 3 s 0.31549
|
|
5.3 2.00000 -0.89041 1 2 s -0.59463 1 1 py -0.28884 3 1 pz 0.46479 5 2 s 0.41631
|
|
9 1 s -0.34603
|
|
6.3 2.00000 -0.65457 1 2 s -0.34176 3 2 s 0.31677 3 4 s 0.31286 3 1 py 0.49267
|
|
5 2 s -0.29481 7 1 s 0.67382 9 1 s -0.46495
|
|
7.3 2.00000 -0.58370 1 4 s -0.30279 1 5 s -0.25087 1 1 pz 0.60593 3 1 py -0.45931
|
|
3 1 pz -0.33071 7 1 s -0.38157 9 1 s -0.60294 9 3 s 0.38095
|
|
8.3 1.53694 -0.34047 1 5 s 0.35767 3 5 s -0.35542 3 1 pz -0.36834 5 2 s 0.46353
|
|
5 5 s 0.48431 5 1 pz 0.81253 9 3 s -0.35177
|
|
1.4 1.87714 -0.37763 1 1 px 0.25974 3 1 px 0.68122 5 1 px 0.49911
|
|
2.4 0.18332 0.08678 1 1 px -0.73003 5 1 px 0.81899
|
|
3.4 0.06225 0.35711 1 1 px 0.89216 3 1 px -0.75740 5 1 px 0.62431
|
|
|
|
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 0.92100335
|
|
2 222 2 000 -0.14205576
|
|
2 200 2 220 -0.13683957
|
|
2 220 2 ba0 0.09469262
|
|
2 220 2 ab0 -0.09469262
|
|
2 2ab 2 ba0 0.08612382
|
|
2 2ba 2 ab0 0.08612382
|
|
2 2ba 2 ba0 -0.06952928
|
|
2 2ab 2 ab0 -0.06952928
|
|
2 020 2 220 -0.06478950
|
|
2 a2b 2 b0a -0.05626916
|
|
2 b2a 2 a0b -0.05626916
|
|
2 2ab 2 200 -0.05284124
|
|
2 2ba 2 200 0.05284124
|
|
2 ab0 2 2ba 0.05171295
|
|
2 ba0 2 2ab 0.05171295
|
|
|
|
Energy: -262.81705081
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2 22b a 200 -0.62002426
|
|
2 22a b 200 0.62002426
|
|
a 220 2 2b0 -0.12401547
|
|
b 220 2 2a0 0.12401547
|
|
2 22b a ba0 0.11772828
|
|
2 22a b ab0 0.11772828
|
|
2 22b b aa0 -0.09308082
|
|
2 22a a bb0 -0.09308082
|
|
2 20a b 220 -0.07291818
|
|
2 20b a 220 0.07291818
|
|
2 22a b 020 -0.07264189
|
|
2 22b a 020 0.07264189
|
|
2 22a a b0b -0.07030647
|
|
2 22b b a0a -0.07030647
|
|
2 b22 a 200 -0.06632423
|
|
2 a22 b 200 0.06632423
|
|
2 2a0 b 220 -0.06228629
|
|
2 2b0 a 220 0.06228629
|
|
2 2a0 b 2ba -0.06211244
|
|
2 2b0 a 2ab -0.06211244
|
|
b 2aa 2 2b0 -0.05985566
|
|
a 2bb 2 2a0 -0.05985566
|
|
b 220 2 20a 0.05344686
|
|
a 220 2 20b -0.05344686
|
|
2 22b a b0a 0.05076205
|
|
2 22a b a0b 0.05076205
|
|
b 2ba 2 2a0 0.05069657
|
|
a 2ab 2 2b0 0.05069657
|
|
|
|
Energy: -262.63948283
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 61.59 12.02 49.44 0.01
|
|
REAL TIME * 71.04 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: 4.74 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 -262.81705081
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-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= 0.53D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50666188
|
|
Zeroth-order valence energy: -21.48370747
|
|
Zeroth-order total energy: -134.72007627
|
|
First-order energy: -128.09697455
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.32 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 1.06767641 -0.02030292 -262.83735374 -0.02030292 -0.87624052 0.68D-01 0.17D+00 9.81
|
|
2 1 1 1.23839077 -0.94781773 -263.76486854 -0.92751481 0.00106554 0.22D-03 0.16D-03 31.48
|
|
3 1 1 1.23778774 -0.94852757 -263.76557838 -0.00070984 -0.00068174 0.33D-05 0.45D-06 53.48
|
|
4 1 1 1.23789468 -0.94856638 -263.76561719 -0.00003880 0.00001065 0.48D-07 0.10D-07 75.91
|
|
5 1 1 1.23789456 -0.94856643 -263.76561725 -0.00000006 -0.00000558 0.11D-08 0.11D-09 99.03
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23789456 -0.87719806 -263.69424888
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00416629 0.00189346
|
|
Space S -0.16594509 0.06674968
|
|
Space P -0.70708669 0.16925142
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 6.2% 4.6%
|
|
P 0.2% 78.4% 0.8%
|
|
|
|
Initialization: 7.3%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 99.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00189346 gnorms= 0.06674968 gnormp= 0.16925142 gnorm= 1.23789456
|
|
ecorri= -0.00416629 ecorrs= -0.16594509 ecorrp= -0.70708669 ecorr= -0.94856643
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9210034
|
|
22222222/\22222/\0 -0.1556530
|
|
222222222222222000 -0.1420564
|
|
222222220022222220 -0.1368399
|
|
222222222022222/\0 -0.1339152
|
|
2222222/\0222222/\ -0.0847081
|
|
22222222/\22222200 -0.0747289
|
|
2222222/2/22222\0\ 0.0729268
|
|
2222222/2\22222/0\ 0.0704340
|
|
2222222/2\22222200 0.0683653
|
|
2222222/2\22222/\0 0.0672125
|
|
222222202022222220 -0.0647894
|
|
2222222/\022222220 -0.0632751
|
|
2222222200222222/\ 0.0630231
|
|
|
|
|
|
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 0.00189346 -0.00416628 0.93955614
|
|
Singles 0.06674968 -0.16594524 -0.35889275
|
|
Pairs 0.16925142 -0.70708674 -1.52922983
|
|
Total 1.23789456 -0.87719825 -0.94856643
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81705081
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.11849647
|
|
One electron energy -767.23178943
|
|
Two electron energy 295.19587910
|
|
Virial quotient -1.00245943
|
|
Correlation energy -0.94856643
|
|
!RSPT2 STATE 1.1 Energy -263.765617245083
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61048271
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.09317066
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.597391117519
|
|
|
|
Correlation energy -0.96597970
|
|
!RSPT3 STATE 1.1 Energy -263.783030507626
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 487.14 425.55 12.02 49.44 0.01
|
|
REAL TIME * 501.44 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 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33496 conf 144212 CSFs
|
|
N-2 el internal: 18195 conf 142474 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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63948283
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144212
|
|
|
|
Number of internal configurations: 11360
|
|
Number of singly external configurations: 12186664
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17046220
|
|
Total number of uncontracted configurations: 2233812426
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50666188
|
|
Zeroth-order valence energy: -20.85158418
|
|
Zeroth-order total energy: -134.08795297
|
|
First-order energy: -128.55152986
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.28 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.08654479 -0.02596344 -262.66544627 -0.02596344 -0.90090659 0.87D-01 0.17D+00 3.30
|
|
2 1 1 1.26220195 -0.98284619 -263.62232903 -0.95688276 0.00107598 0.39D-03 0.16D-03 25.18
|
|
3 1 1 1.26220666 -0.98391183 -263.62339467 -0.00106564 -0.00083792 0.73D-05 0.61D-06 46.75
|
|
4 1 1 1.26231242 -0.98395370 -263.62343654 -0.00004187 0.00001121 0.18D-06 0.17D-07 68.25
|
|
5 1 1 1.26232272 -0.98395698 -263.62343981 -0.00000327 -0.00000900 0.96D-08 0.41D-09 90.74
|
|
6 1 1 1.26232307 -0.98395709 -263.62343992 -0.00000011 0.00000025 0.44D-09 0.20D-10 113.96
|
|
7 1 1 1.26232346 -0.98395720 -263.62344004 -0.00000012 -0.00000018 0.35D-10 0.12D-11 137.32
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.26232346 -0.90526017 -263.54474300
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00641186 0.00444788
|
|
Space S -0.19161662 0.08566888
|
|
Space P -0.70723169 0.17220670
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 6.2% 4.9%
|
|
P 0.1% 85.2% 0.8%
|
|
|
|
Initialization: 0.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 137.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00444788 gnorms= 0.08566888 gnormp= 0.17220670 gnorm= 1.26232346
|
|
ecorri= -0.00641186 ecorrs= -0.19161662 ecorrp= -0.70723169 ecorr= -0.98395720
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/2222\200 0.8768465
|
|
222222/220222222\0 -0.1753855
|
|
222222222/2222/\\0 -0.1612208
|
|
222222222/2222\/\0 0.1423753
|
|
222222222/2222/\0\ -0.1217741
|
|
222222220/2222\220 -0.1031219
|
|
222222222/2222\020 -0.1027305
|
|
2222222/222222\200 0.0937965
|
|
22222222/02222\220 -0.0880870
|
|
222222/2/\222222\0 0.0878087
|
|
22222222/02222\2/\ 0.0868655
|
|
222222//2\222222\0 -0.0823197
|
|
222222/2202222220\ -0.0755853
|
|
222222222/2222\0/\ -0.0738950
|
|
2222222/\/2222\2/\ -0.0702715
|
|
22222222/22222\/\0 0.0697737
|
|
222222/2\/222222\0 0.0690154
|
|
22222222/02222/2\\ 0.0647078
|
|
222222220/2222\2/\ 0.0628421
|
|
222222//2\22222\20 0.0535750
|
|
222222/2/\2222220\ 0.0514030
|
|
|
|
|
|
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 0.00444788 -0.00641186 0.97001868
|
|
Singles 0.08566888 -0.19161663 -0.41654888
|
|
Pairs 0.17220670 -0.70723168 -1.53742700
|
|
Total 1.26232346 -0.90526016 -0.98395720
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63948283
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.04206181
|
|
One electron energy -766.94217116
|
|
Two electron energy 295.04843804
|
|
Virial quotient -1.00221021
|
|
Correlation energy -0.98395720
|
|
!RSPT2 STATE 1.4 Energy -263.623440038059
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.72176999
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.83443616
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.415090489921
|
|
|
|
Correlation energy -0.97906775
|
|
!RSPT3 STATE 1.4 Energy -263.618550584451
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 944.68 457.54 425.55 12.02 49.44 0.01
|
|
REAL TIME * 963.79 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 -262.81705081
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-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= 0.53D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50666188
|
|
Zeroth-order valence energy: -14.11937699
|
|
Zeroth-order total energy: -127.35574578
|
|
First-order energy: -135.46130503
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.38 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 1.06279801 -0.01883940 -262.83589021 -0.01883940 -0.86993354 0.63D-01 0.17D+00 3.74
|
|
2 1 1 1.23281505 -0.94012185 -263.75717266 -0.92128245 0.00083512 0.16D-03 0.15D-03 28.66
|
|
3 1 1 1.23220482 -0.94074464 -263.75779545 -0.00062279 -0.00061198 0.22D-05 0.34D-06 53.51
|
|
4 1 1 1.23230511 -0.94077993 -263.75783075 -0.00003530 0.00000550 0.21D-07 0.68D-08 78.07
|
|
5 1 1 1.23230479 -0.94077990 -263.75783071 0.00000004 -0.00000435 0.40D-09 0.55D-10 102.77
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23230479 -0.87108846 -263.68813927
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00404913 0.00177545
|
|
Space S -0.16141689 0.06227666
|
|
Space P -0.70562244 0.16825268
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 6.1% 4.6%
|
|
P 0.3% 84.6% 0.7%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 102.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00177545 gnorms= 0.06227666 gnormp= 0.16825268 gnorm= 1.23230479
|
|
ecorri= -0.00404913 ecorrs= -0.16141689 ecorrp= -0.70562244 ecorr= -0.94077990
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9210034
|
|
22222222/\22222/\0 -0.1556530
|
|
222222222222222000 -0.1420564
|
|
222222220022222220 -0.1368399
|
|
222222222022222/\0 -0.1339152
|
|
2222222/\0222222/\ -0.0847081
|
|
22222222/\22222200 -0.0747289
|
|
2222222/2/22222\0\ 0.0729268
|
|
2222222/2\22222/0\ 0.0704340
|
|
2222222/2\22222200 0.0683653
|
|
2222222/2\22222/\0 0.0672125
|
|
222222202022222220 -0.0647894
|
|
2222222/\022222220 -0.0632751
|
|
2222222200222222/\ 0.0630231
|
|
|
|
|
|
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 0.00177545 -0.00404912 0.93203380
|
|
Singles 0.06227666 -0.16141694 -0.34866215
|
|
Pairs 0.16825268 -0.70562245 -1.52415155
|
|
Total 1.23230479 -0.87108852 -0.94077990
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81705081
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.12261599
|
|
One electron energy -767.24330368
|
|
Two electron energy 295.21517988
|
|
Virial quotient -1.00241414
|
|
Correlation energy -0.94077990
|
|
!RSPT2 STATE 1.1 Energy -263.757830709102
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62884417
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.13983776
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.600644364857
|
|
|
|
Correlation energy -0.96562653
|
|
!RSPT3 STATE 1.1 Energy -263.782677344768
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1377.48 432.80 457.54 425.55 12.02 49.44 0.01
|
|
REAL TIME * 1400.62 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: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33496 conf 144212 CSFs
|
|
N-2 el internal: 18195 conf 142474 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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63948283
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144212
|
|
|
|
Number of internal configurations: 11360
|
|
Number of singly external configurations: 12186664
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17046220
|
|
Total number of uncontracted configurations: 2233812426
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50666188
|
|
Zeroth-order valence energy: -13.75481691
|
|
Zeroth-order total energy: -126.99118570
|
|
First-order energy: -135.64829713
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.33 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.07254724 -0.02176417 -262.66124701 -0.02176417 -0.88354131 0.73D-01 0.17D+00 3.69
|
|
2 1 1 1.24429588 -0.95986669 -263.59934952 -0.93810252 0.00072467 0.23D-03 0.13D-03 26.46
|
|
3 1 1 1.24401596 -0.96062897 -263.60011181 -0.00076228 -0.00065774 0.27D-05 0.32D-06 49.06
|
|
4 1 1 1.24411309 -0.96066402 -263.60014685 -0.00003504 0.00000298 0.31D-07 0.64D-08 70.73
|
|
5 1 1 1.24411545 -0.96066479 -263.60014763 -0.00000078 -0.00000511 0.59D-09 0.51D-10 92.39
|
|
6 1 1 1.24411600 -0.96066496 -263.60014779 -0.00000016 0.00000001 0.12D-10 0.13D-11 116.26
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24411600 -0.88743016 -263.52691299
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00557648 0.00315643
|
|
Space S -0.17977097 0.07217733
|
|
Space P -0.70208270 0.16878224
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 6.3% 4.9%
|
|
P 0.2% 84.6% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 116.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00315643 gnorms= 0.07217733 gnormp= 0.16878224 gnorm= 1.24411600
|
|
ecorri= -0.00557648 ecorrs= -0.17977097 ecorrp= -0.70208270 ecorr= -0.96066496
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/2222\200 0.8768465
|
|
222222/220222222\0 -0.1753855
|
|
222222222/2222/\\0 -0.1612208
|
|
222222222/2222\/\0 0.1423753
|
|
222222222/2222/\0\ -0.1217741
|
|
222222220/2222\220 -0.1031219
|
|
222222222/2222\020 -0.1027305
|
|
2222222/222222\200 0.0937965
|
|
22222222/02222\220 -0.0880870
|
|
222222/2/\222222\0 0.0878087
|
|
22222222/02222\2/\ 0.0868655
|
|
222222//2\222222\0 -0.0823197
|
|
222222/2202222220\ -0.0755853
|
|
222222222/2222\0/\ -0.0738950
|
|
2222222/\/2222\2/\ -0.0702715
|
|
22222222/22222\/\0 0.0697737
|
|
222222/2\/222222\0 0.0690154
|
|
22222222/02222/2\\ 0.0647078
|
|
222222220/2222\2/\ 0.0628421
|
|
222222//2\22222\20 0.0535750
|
|
222222/2/\2222220\ 0.0514030
|
|
|
|
|
|
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 0.00315643 -0.00557648 0.94859151
|
|
Singles 0.07217733 -0.17977092 -0.38921294
|
|
Pairs 0.16878224 -0.70208268 -1.52004353
|
|
Total 1.24411600 -0.88743008 -0.96066496
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63948283
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.03170084
|
|
One electron energy -766.97871281
|
|
Two electron energy 295.10827194
|
|
Virial quotient -1.00216113
|
|
Correlation energy -0.96066496
|
|
!RSPT2 STATE 1.4 Energy -263.600147792820
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.70316275
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.78714438
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.425609855726
|
|
|
|
Correlation energy -0.97803319
|
|
!RSPT3 STATE 1.4 Energy -263.617516022504
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1816.92 439.44 432.80 457.54 425.55 12.02 49.44 0.01
|
|
REAL TIME * 1844.38 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
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|
|
|
RS3/aug-cc-pVTZ energy= -263.617516022504
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.61751602 -263.78267734 -263.61855058 -263.78303051 -262.63948283
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|
**********************************************************************************************************************************
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|
Molpro calculation terminated
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