1780 lines
74 KiB
Plaintext
1780 lines
74 KiB
Plaintext
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Working directory : /state/partition1/1196260/molpro.55AqXujhoz/
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Global scratch directory : /state/partition1/1196260/molpro.55AqXujhoz/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196260/molpro.55AqXujhoz/
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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,1A2,2A2 calculation
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memory,2000,m
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file,2,pyrid_sa3cas8_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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state,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,42,4,0}
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{RS3,shift=0.3
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wf,42,4,0
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state,1,2}
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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,42,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,4,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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,1A2,2A2 calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 21:28:20
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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_sa3cas8_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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -1.70965947 -0.67474105 -0.59559357
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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(1:3) = -262.81533181 -262.63498034 -262.58531737
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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(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 11.71302466 11.71302466 11.71302466
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -3.82343742 -3.82343742 -3.82343742
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.12561453
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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 * 0.13 0.01
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REAL TIME * 0.19 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: 11.01 SEC, REAL TIME: 14.59 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.29 SEC, REAL TIME: 8.31 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 * 57.94 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: 2
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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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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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: 4750
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 10 42 0 -262.67854317 -262.67854317 -0.00000000 0.00003295 0.00000000 0.00000002 0.16E-06 6.70
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.68E-08)
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Final energy: -262.67854317
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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 0.99935
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2.1 2.00000 0.00000 3 1 s 1.00007
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3.1 2.00000 0.00000 1 1 s 1.00042
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4.1 2.00000 0.00000 3 2 s 0.34669 5 2 s 0.80580
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5.1 2.00000 0.00000 1 2 s 0.78149 3 2 s 0.34669 5 2 s -0.28994
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6.1 2.00000 0.00000 1 2 s -0.35694 3 2 s 0.58144 5 1 pz -0.25376 5 1 py 0.45882
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7 1 s 0.35049
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7.1 2.00000 0.00000 1 1 pz 0.43349 1 1 py -0.32375 3 1 py -0.46568 7 1 s -0.47046
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9 1 s -0.50497
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8.1 2.00000 0.00000 1 1 pz -0.44974 1 1 py -0.38212 3 1 pz 0.56355 5 1 pz -0.26002
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5 1 py 0.45890
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9.1 2.00000 0.00000 1 1 py 0.72093 3 1 py -0.42842 7 1 s -0.51308 7 3 s 0.29041
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9 1 s 0.47188
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10.1 1.00000 0.00000 5 2 s 0.25850 5 1 pz 0.63905 5 1 py 0.58182
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1.2 1.00000 0.00000 1 1 px 0.49215 3 1 px 0.44434 5 1 px 0.46226
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2.2 1.00000 0.00000 1 1 px 0.55174 5 1 px -0.67674
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3.2 1.00000 0.00000 1 1 px -0.45025 3 1 px 0.84489 5 1 px -0.37713
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1.3 2.00000 0.00000 5 1 s 0.99895
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2.3 2.00000 0.00000 3 1 s 1.00064
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3.3 2.00000 0.00000 1 1 s 1.00013
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4.3 2.00000 0.00000 3 2 s 0.66586 5 2 s 0.58384 7 3 s -0.41490 9 3 s 0.32436
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5.3 2.00000 0.00000 1 2 s -0.59402 1 1 py -0.28706 3 2 s -0.25595 3 1 pz 0.46950
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5 2 s 0.40685 9 1 s -0.34264
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6.3 2.00000 0.00000 1 2 s -0.34282 3 2 s 0.30190 3 4 s 0.32326 3 1 py 0.51372
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5 2 s -0.28320 7 1 s 0.68802 9 1 s -0.44370
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7.3 2.00000 0.00000 1 4 s -0.30749 1 5 s -0.25533 1 1 pz 0.61278 3 1 py -0.43790
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3 1 pz -0.33805 7 1 s -0.35324 9 1 s -0.62187 9 3 s 0.36977
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8.3 1.00000 0.00000 1 5 s 0.36410 3 5 s -0.35930 3 1 pz -0.35808 5 2 s 0.48489
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5 5 s 0.50693 5 1 pz 0.80233 9 3 s -0.34369
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1.4 1.00000 0.00000 1 1 px 0.28226 3 1 px 0.67269 5 1 px 0.49707
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2.4 1.00000 0.00000 1 1 px -0.57554 3 1 px -0.26033 5 1 px 0.82962
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3.4 1.00000 0.00000 1 1 px 0.91487 1 3 px 0.25085 3 1 px -0.73588 5 1 px 0.56292
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CI Coefficients of symmetry 1
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=============================
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2 220 2 200 0.91544626
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2 200 2 220 -0.15838535
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2 222 2 000 -0.14086739
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2 2ab 2 200 -0.09830497
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2 2ba 2 200 0.09830497
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2 220 2 ba0 0.09689950
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2 220 2 ab0 -0.09689950
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2 2ba 2 ab0 0.09311912
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2 2ab 2 ba0 0.09311912
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2 2ba 2 ba0 -0.06930256
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2 2ab 2 ab0 -0.06930256
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2 ba0 2 2ab 0.06330517
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2 ab0 2 2ba 0.06330517
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2 b2a 2 a0b -0.05921578
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2 a2b 2 b0a -0.05921578
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Energy: -262.81533183
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CI Coefficients of symmetry 4
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=============================
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2 22b a 200 -0.59662630 0.19914974
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2 22a b 200 0.59662630 -0.19914974
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a 220 2 2b0 -0.19385318 -0.55334667
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b 220 2 2a0 0.19385318 0.55334667
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|
2 2b0 a 220 0.07524557 0.27824622
|
|
2 2a0 b 220 -0.07524557 -0.27824622
|
|
2 22b a ba0 0.13365864 0.00606176
|
|
2 22a b ab0 0.13365864 0.00606176
|
|
2 22b b aa0 -0.10119711 0.01275222
|
|
2 22a a bb0 -0.10119711 0.01275222
|
|
2 22b a 020 0.07669452 -0.02978944
|
|
2 22a b 020 -0.07669452 0.02978944
|
|
a 2bb 2 2a0 -0.07304240 0.00080116
|
|
b 2aa 2 2b0 -0.07304240 0.00080116
|
|
a 222 2 0b0 0.02289840 0.07001662
|
|
b 222 2 0a0 -0.02289840 -0.07001662
|
|
a 2ab 2 2b0 0.06589325 -0.06068707
|
|
b 2ba 2 2a0 0.06589325 -0.06068707
|
|
a 220 2 b20 0.03323569 -0.06290507
|
|
b 220 2 a20 -0.03323569 0.06290507
|
|
a 220 2 bab 0.00391652 -0.06129259
|
|
b 220 2 aba 0.00391652 -0.06129259
|
|
a 2ba 2 2b0 0.00714915 0.05988590
|
|
b 2ab 2 2a0 0.00714915 0.05988590
|
|
2 20b a 220 0.05953835 -0.02225997
|
|
2 20a b 220 -0.05953835 0.02225997
|
|
2 22a a b0b -0.05939701 0.02048624
|
|
2 22b b a0a -0.05939701 0.02048624
|
|
2 2a0 b 2ba -0.05848383 0.01652598
|
|
2 2b0 a 2ab -0.05848383 0.01652598
|
|
2 b22 a 200 -0.05769860 0.03065091
|
|
2 a22 b 200 0.05769860 -0.03065091
|
|
2 b20 a 220 0.03799322 -0.05625526
|
|
2 a20 b 220 -0.03799322 0.05625526
|
|
b 222 2 a00 -0.02774405 -0.05534227
|
|
a 222 2 b00 0.02774405 0.05534227
|
|
a b2b 2 2a0 0.01889069 -0.05341770
|
|
b a2a 2 2b0 0.01889069 -0.05341770
|
|
a 220 2 20b -0.03120005 0.05326101
|
|
b 220 2 20a 0.03120005 -0.05326101
|
|
a 2ba 2 20b -0.01703413 -0.05249618
|
|
b 2ab 2 20a -0.01703413 -0.05249618
|
|
2 b20 a 2ab -0.05046337 -0.02519362
|
|
2 a20 b 2ba -0.05046337 -0.02519362
|
|
|
|
Energy: -262.63498033 -262.58531737
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.815331830216
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.57804004
|
|
One electron energy -767.62009691
|
|
Two electron energy 296.53447199
|
|
Virial ratio 2.00090370
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70965954
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.34523649
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -262.634980326635
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.45253372
|
|
One electron energy -767.49721287
|
|
Two electron energy 296.59193946
|
|
Virial ratio 2.00069516
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.67474116
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.71490863
|
|
|
|
Results for state 2.4
|
|
=====================
|
|
!MCSCF STATE 2.4 Energy -262.585317365900
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.77318366
|
|
One electron energy -767.49338537
|
|
Two electron energy 296.63777492
|
|
Virial ratio 1.99928506
|
|
|
|
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.59559379
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.51374926
|
|
|
|
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> -1.709659537783 au = -4.345236488039 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.674741156183 au = -1.714908627732 Debye
|
|
!MCSCF expec <2.4|DMZ|2.4> -0.595593788154 au = -1.513749260095 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62660 5 1 s 0.99935
|
|
2.1 2.00000 -11.26451 3 1 s 1.00007
|
|
3.1 2.00000 -11.24269 1 1 s 1.00042
|
|
4.1 2.00000 -1.35169 3 2 s 0.34669 5 2 s 0.80580
|
|
5.1 2.00000 -1.09692 1 2 s 0.78149 3 2 s 0.34669 5 2 s -0.28994
|
|
6.1 2.00000 -0.88397 1 2 s -0.35694 3 2 s 0.58144 5 1 pz -0.25376 5 1 py 0.45882
|
|
7 1 s 0.35049
|
|
7.1 2.00000 -0.70749 1 1 pz 0.43349 1 1 py -0.32375 3 1 py -0.46568 7 1 s -0.47046
|
|
9 1 s -0.50497
|
|
8.1 2.00000 -0.69002 1 1 pz -0.44974 1 1 py -0.38212 3 1 pz 0.56355 5 1 pz -0.26002
|
|
5 1 py 0.45890
|
|
9.1 2.00000 -0.55469 1 1 py 0.72093 3 1 py -0.42842 7 1 s -0.51308 7 3 s 0.29041
|
|
9 1 s 0.47188
|
|
10.1 1.71867 -0.45957 5 2 s 0.25850 5 1 pz 0.63905 5 1 py 0.58182
|
|
1.2 1.93664 -0.58123 1 1 px 0.26786 3 1 px 0.40266 5 1 px 0.67013
|
|
2.2 1.86056 -0.39264 1 1 px 0.69067 5 1 px -0.47070
|
|
3.2 0.41190 0.07387 1 1 px -0.44786 3 1 px 0.84565 5 1 px -0.37850
|
|
1.3 2.00000 -15.62584 5 1 s 0.99895
|
|
2.3 2.00000 -11.26452 3 1 s 1.00064
|
|
3.3 2.00000 -11.24138 1 1 s 1.00013
|
|
4.3 2.00000 -1.11453 3 2 s 0.66586 5 2 s 0.58384 7 3 s -0.41490 9 3 s 0.32436
|
|
5.3 2.00000 -0.88693 1 2 s -0.59402 1 1 py -0.28706 3 2 s -0.25595 3 1 pz 0.46950
|
|
5 2 s 0.40685 9 1 s -0.34264
|
|
6.3 2.00000 -0.65345 1 2 s -0.34282 3 2 s 0.30190 3 4 s 0.32326 3 1 py 0.51372
|
|
5 2 s -0.28320 7 1 s 0.68802 9 1 s -0.44370
|
|
7.3 2.00000 -0.57973 1 4 s -0.30749 1 5 s -0.25533 1 1 pz 0.61278 3 1 py -0.43790
|
|
3 1 pz -0.33805 7 1 s -0.35324 9 1 s -0.62187 9 3 s 0.36977
|
|
8.3 1.61179 -0.35169 1 5 s 0.36410 3 5 s -0.35930 3 1 pz -0.35808 5 2 s 0.48489
|
|
5 5 s 0.50693 5 1 pz 0.80233 9 3 s -0.34369
|
|
1.4 1.88509 -0.38358 1 1 px 0.27031 3 1 px 0.66850 5 1 px 0.51198
|
|
2.4 0.50627 0.02141 1 1 px -0.65003 5 1 px 0.77390
|
|
3.4 0.06908 0.34774 1 1 px 0.86736 3 1 px -0.75408 5 1 px 0.62545
|
|
|
|
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 0.91202969
|
|
2 222 2 000 -0.14086738
|
|
2 200 2 220 -0.13606392
|
|
2 220 2 ab0 -0.11294971
|
|
2 220 2 ba0 0.11294971
|
|
2 2ba 2 200 0.08475220
|
|
2 2ab 2 200 -0.08475220
|
|
2 2ba 2 ab0 0.08114652
|
|
2 2ab 2 ba0 0.08114652
|
|
2 020 2 220 -0.06747614
|
|
2 2ba 2 ba0 -0.06501751
|
|
2 2ab 2 ab0 -0.06501751
|
|
2 b2a 2 200 -0.05467729
|
|
2 a2b 2 200 0.05467729
|
|
2 b2a 2 a0b -0.05396686
|
|
2 a2b 2 b0a -0.05396686
|
|
2 ba0 2 220 0.05014026
|
|
2 ab0 2 220 -0.05014026
|
|
|
|
Energy: -262.81533183
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2 22b a 200 -0.59954823 0.19853267
|
|
2 22a b 200 0.59954823 -0.19853267
|
|
a 220 2 2b0 -0.19154455 -0.55423786
|
|
b 220 2 2a0 0.19154455 0.55423786
|
|
2 2b0 a 220 0.09093540 0.23602567
|
|
2 2a0 b 220 -0.09093540 -0.23602567
|
|
2 b20 a 220 0.01299103 -0.14385340
|
|
2 a20 b 220 -0.01299103 0.14385340
|
|
2 22b a ba0 0.11832373 0.01057627
|
|
2 22a b ab0 0.11832373 0.01057627
|
|
2 22b b aa0 -0.09630291 0.01114573
|
|
2 22a a bb0 -0.09630291 0.01114573
|
|
a 2ba 2 2b0 0.01087205 0.07527267
|
|
b 2ab 2 2a0 0.01087205 0.07527267
|
|
2 22b a 020 0.07425522 -0.02769420
|
|
2 22a b 020 -0.07425522 0.02769420
|
|
a 222 2 0b0 0.02200482 0.06848661
|
|
b 222 2 0a0 -0.02200482 -0.06848661
|
|
2 22a a b0b -0.06720489 0.02148805
|
|
2 22b b a0a -0.06720489 0.02148805
|
|
2 20b a 220 0.06671046 -0.03226473
|
|
2 20a b 220 -0.06671046 0.03226473
|
|
a 220 2 b20 0.02884989 -0.06608538
|
|
b 220 2 a20 -0.02884989 0.06608538
|
|
a 220 2 bab 0.00547360 -0.06561033
|
|
b 220 2 aba 0.00547360 -0.06561033
|
|
2 2b0 a 2ab -0.06546330 0.02692642
|
|
2 2a0 b 2ba -0.06546330 0.02692642
|
|
a 2bb 2 2a0 -0.06115019 -0.02076937
|
|
b 2aa 2 2b0 -0.06115019 -0.02076937
|
|
2 b22 a 200 -0.06015392 0.04384777
|
|
2 a22 b 200 0.06015392 -0.04384777
|
|
2 2b0 a 2ba 0.02214235 -0.05749620
|
|
2 2a0 b 2ab 0.02214235 -0.05749620
|
|
b 222 2 a00 -0.02816651 -0.05664879
|
|
a 222 2 b00 0.02816651 0.05664879
|
|
a 2ba 2 20b -0.01971936 -0.05555069
|
|
b 2ab 2 20a -0.01971936 -0.05555069
|
|
a 2ab 2 2b0 0.05027815 -0.05450330
|
|
b 2ba 2 2a0 0.05027815 -0.05450330
|
|
a b2b 2 2a0 0.04181540 -0.05017687
|
|
b a2a 2 2b0 0.04181540 -0.05017687
|
|
|
|
Energy: -262.63498033 -262.58531737
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 61.53 11.96 49.44 0.01
|
|
REAL TIME * 70.96 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: 4.65 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 -262.81533183
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-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= 0.45D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50706504
|
|
Zeroth-order valence energy: -21.52141258
|
|
Zeroth-order total energy: -134.75818453
|
|
First-order energy: -128.05714730
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.28 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 1.06790529 -0.02037159 -262.83570342 -0.02037159 -0.87737096 0.68D-01 0.17D+00 9.45
|
|
2 1 1 1.23904585 -0.94943790 -263.76476973 -0.92906631 0.00101988 0.26D-03 0.14D-03 30.16
|
|
3 1 1 1.23843942 -0.95011457 -263.76544640 -0.00067667 -0.00062456 0.32D-05 0.51D-06 51.36
|
|
4 1 1 1.23856440 -0.95015857 -263.76549040 -0.00004400 0.00001302 0.60D-07 0.86D-08 72.95
|
|
5 1 1 1.23856280 -0.95015818 -263.76549001 0.00000039 -0.00000528 0.14D-08 0.13D-09 94.83
|
|
6 1 1 1.23856350 -0.95015839 -263.76549022 -0.00000021 0.00000026 0.41D-10 0.34D-11 117.00
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23856350 -0.87858934 -263.69392117
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00420708 0.00191311
|
|
Space S -0.16546372 0.06684505
|
|
Space P -0.70891855 0.16980534
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 6.3% 4.8%
|
|
P 0.1% 79.6% 0.8%
|
|
|
|
Initialization: 6.0%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 117.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00191311 gnorms= 0.06684505 gnormp= 0.16980534 gnorm= 1.23856350
|
|
ecorri= -0.00420708 ecorrs= -0.16546372 ecorrp= -0.70891855 ecorr= -0.95015839
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9120297
|
|
222222222022222/\0 -0.1597347
|
|
22222222/\22222/\0 -0.1461640
|
|
222222222222222000 -0.1408677
|
|
222222220022222220 -0.1360642
|
|
22222222/\22222200 -0.1198577
|
|
2222222/\0222222/\ -0.0799032
|
|
2222222/2\22222200 0.0773251
|
|
2222222/2/22222\0\ 0.0723867
|
|
2222222/\022222220 -0.0709089
|
|
222222202022222220 -0.0674762
|
|
2222222/2\22222/\0 0.0673904
|
|
2222222/2\22222/0\ 0.0661411
|
|
2222222200222222/\ 0.0642342
|
|
|
|
|
|
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 0.00191311 -0.00420708 0.94105872
|
|
Singles 0.06684505 -0.16546364 -0.35788438
|
|
Pairs 0.16980534 -0.70891852 -1.53333272
|
|
Total 1.23856350 -0.87858924 -0.95015839
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81533183
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.10704779
|
|
One electron energy -767.19371120
|
|
Two electron energy 295.15792790
|
|
Virial quotient -1.00250256
|
|
Correlation energy -0.95015839
|
|
!RSPT2 STATE 1.1 Energy -263.765490219153
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.58630642
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.03172468
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.596246650764
|
|
|
|
Correlation energy -0.96721252
|
|
!RSPT3 STATE 1.1 Energy -263.782544350570
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 506.11 444.58 11.96 49.44 0.01
|
|
REAL TIME * 520.94 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63498033
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-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= 0.46D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50706504
|
|
Zeroth-order valence energy: -20.78272353
|
|
Zeroth-order total energy: -134.01949548
|
|
First-order energy: -128.61548485
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.27 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 1.08742501 -0.02622750 -262.66120783 -0.02622750 -0.90364206 0.87D-01 0.17D+00 3.78
|
|
2 1 1 1.26558080 -0.98779163 -263.62277196 -0.96156413 0.00124048 0.32D-03 0.12D-03 24.92
|
|
3 1 1 1.26538482 -0.98855007 -263.62353040 -0.00075844 -0.00062186 0.68D-05 0.45D-06 46.23
|
|
4 1 1 1.26546132 -0.98857948 -263.62355981 -0.00002941 0.00001006 0.16D-06 0.13D-07 68.18
|
|
5 1 1 1.26547109 -0.98858253 -263.62356286 -0.00000305 -0.00000562 0.13D-07 0.31D-09 89.97
|
|
6 1 1 1.26547095 -0.98858250 -263.62356282 0.00000004 0.00000023 0.45D-09 0.20D-10 111.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.26547095 -0.90894121 -263.54392154
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00781916 0.00579434
|
|
Space S -0.19002916 0.08627625
|
|
Space P -0.71109289 0.17340036
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 6.5% 5.1%
|
|
P 0.1% 83.9% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 111.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00579434 gnorms= 0.08627625 gnormp= 0.17340036 gnorm= 1.26547095
|
|
ecorri= -0.00781916 ecorrs= -0.19002916 ecorrp= -0.71109289 ecorr= -0.98858250
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/2222\200 0.8478883
|
|
222222/220222222\0 -0.2708877
|
|
222222222/2222/\\0 -0.1668015
|
|
222222222/2222\/\0 0.1403445
|
|
22222222/02222\220 -0.1286032
|
|
222222222/2222/\0\ -0.1164023
|
|
222222222/2222\020 -0.1050124
|
|
222222220/2222\220 -0.0943426
|
|
22222222/02222\2/\ 0.0876050
|
|
222222/2/\222222\0 0.0870840
|
|
2222222/222222\200 0.0850703
|
|
222222//2\222222\0 -0.0806311
|
|
22222222/22222\/\0 0.0760197
|
|
22222222/02222/2\\ 0.0750343
|
|
222222/2\/222222\0 0.0720228
|
|
222222222/2222\0/\ -0.0717616
|
|
222222/2202222220\ -0.0655968
|
|
2222222/\/2222\2/\ -0.0650482
|
|
222222220/2222\2/\ 0.0613680
|
|
222222//2\22222\20 0.0590392
|
|
222222/2/\2222220\ 0.0558238
|
|
222222/2/\22222\20 -0.0556863
|
|
|
|
|
|
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 0.00579434 -0.00781916 0.97157381
|
|
Singles 0.08627625 -0.19002906 -0.41335886
|
|
Pairs 0.17340036 -0.71109286 -1.54679744
|
|
Total 1.26547095 -0.90894108 -0.98858250
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63498033
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.05606208
|
|
One electron energy -766.96105350
|
|
Two electron energy 295.06719759
|
|
Virial quotient -1.00215734
|
|
Correlation energy -0.98858250
|
|
!RSPT2 STATE 1.4 Energy -263.623562824295
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.74315966
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.88879972
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.409556957757
|
|
|
|
Correlation energy -0.98020417
|
|
!RSPT3 STATE 1.4 Energy -263.615184492525
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 938.89 432.78 444.58 11.96 49.44 0.01
|
|
REAL TIME * 957.99 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.58531737
|
|
1 -262.63498033
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-01
|
|
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= 0.41D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50706504
|
|
Zeroth-order valence energy: -20.70580964
|
|
Zeroth-order total energy: -133.94258160
|
|
First-order energy: -128.64273577
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.47 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 2 1.08896622 -0.02668987 -262.61200723 -0.02668987 -0.90361817 0.89D-01 0.17D+00 5.93
|
|
2 1 2 1.26887336 -0.98858724 -263.57390461 -0.96189738 0.00112373 0.33D-03 0.13D-03 26.99
|
|
3 1 2 1.26891110 -0.98942925 -263.57474661 -0.00084200 -0.00063166 0.66D-05 0.38D-06 48.05
|
|
4 1 2 1.26897965 -0.98945656 -263.57477393 -0.00002732 0.00001025 0.14D-06 0.13D-07 70.61
|
|
5 1 2 1.26898924 -0.98945957 -263.57477693 -0.00000300 -0.00000588 0.92D-08 0.24D-09 91.94
|
|
6 1 2 1.26898933 -0.98945960 -263.57477696 -0.00000003 0.00000020 0.34D-09 0.14D-10 113.31
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.26898933 -0.90876280 -263.49408016
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00743323 0.00715646
|
|
Space S -0.18847689 0.08812320
|
|
Space P -0.71285268 0.17370968
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.5%
|
|
S 6.4% 4.9%
|
|
P 0.2% 82.3% 0.9%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 113.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00715646 gnorms= 0.08812320 gnormp= 0.17370968 gnorm= 1.26898933
|
|
ecorri= -0.00743323 ecorrs= -0.18847689 ecorrp= -0.71285268 ecorr= -0.98945960
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/220222222\0 0.7838110
|
|
22222222/02222\220 0.3337896
|
|
222222222/2222\200 0.2807675
|
|
2222222/202222\220 -0.2034404
|
|
222222/222222220\0 -0.0968535
|
|
222222/2\/222222\0 -0.0960420
|
|
222222/22022222\/\ 0.0953551
|
|
222222/2/\222222\0 0.0944031
|
|
222222/22022222\20 0.0934598
|
|
222222/2\/2222220\ 0.0931480
|
|
2222222/202222\2/\ -0.0892987
|
|
22222222/02222\2/\ 0.0844232
|
|
222222/22222222\00 -0.0801127
|
|
222222/\2/222222\0 -0.0663512
|
|
2222222//\2222\220 -0.0631419
|
|
222222/22022222/\\ -0.0621206
|
|
2222222/222222\200 0.0620084
|
|
222222//2\222222\0 -0.0588947
|
|
222222/2/\22222\20 0.0584786
|
|
222222/202222222\0 -0.0570203
|
|
22222222/02222/2\\ -0.0529475
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00715646 -0.00743322 0.97327287
|
|
Singles 0.08812320 -0.18847678 -0.41042660
|
|
Pairs 0.17370968 -0.71285265 -1.55230587
|
|
Total 1.26898933 -0.90876266 -0.98945960
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.58531737
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.33043319
|
|
One electron energy -766.98197806
|
|
Two electron energy 295.13690801
|
|
Virial quotient -1.00092790
|
|
Correlation energy -0.98945960
|
|
!RSPT2 STATE 2.4 Energy -263.574776962943
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.65008345
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.65223909
|
|
|
|
!RSPT expec <2.4|H|2.4> -263.358082562534
|
|
|
|
Correlation energy -0.98063072
|
|
!RSPT3 STATE 2.4 Energy -263.565948089563
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1374.77 435.87 432.78 444.58 11.96 49.44 0.01
|
|
REAL TIME * 1398.15 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 -262.81533183
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-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= 0.45D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50706504
|
|
Zeroth-order valence energy: -14.16393809
|
|
Zeroth-order total energy: -127.40071004
|
|
First-order energy: -135.41462179
|
|
|
|
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 1.06257258 -0.01877178 -262.83410361 -0.01877178 -0.87061607 0.63D-01 0.17D+00 3.60
|
|
2 1 1 1.23312933 -0.94129859 -263.75663042 -0.92252681 0.00070214 0.18D-03 0.13D-03 25.78
|
|
3 1 1 1.23253156 -0.94188564 -263.75721747 -0.00058705 -0.00055060 0.20D-05 0.35D-06 47.89
|
|
4 1 1 1.23264915 -0.94192569 -263.75725752 -0.00004005 0.00000572 0.23D-07 0.51D-08 70.14
|
|
5 1 1 1.23264765 -0.94192530 -263.75725713 0.00000040 -0.00000389 0.42D-09 0.51D-10 91.51
|
|
6 1 1 1.23264820 -0.94192546 -263.75725729 -0.00000016 0.00000008 0.85D-11 0.10D-11 113.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23264820 -0.87213100 -263.68746283
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00408484 0.00179060
|
|
Space S -0.16066388 0.06209231
|
|
Space P -0.70738228 0.16876529
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 6.6% 5.0%
|
|
P 0.1% 84.0% 0.9%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 113.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00179060 gnorms= 0.06209231 gnormp= 0.16876529 gnorm= 1.23264820
|
|
ecorri= -0.00408484 ecorrs= -0.16066388 ecorrp= -0.70738228 ecorr= -0.94192546
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9120297
|
|
222222222022222/\0 -0.1597347
|
|
22222222/\22222/\0 -0.1461640
|
|
222222222222222000 -0.1408677
|
|
222222220022222220 -0.1360642
|
|
22222222/\22222200 -0.1198577
|
|
2222222/\0222222/\ -0.0799032
|
|
2222222/2\22222200 0.0773251
|
|
2222222/2/22222\0\ 0.0723867
|
|
2222222/\022222220 -0.0709089
|
|
222222202022222220 -0.0674762
|
|
2222222/2\22222/\0 0.0673904
|
|
2222222/2\22222/0\ 0.0661411
|
|
2222222200222222/\ 0.0642342
|
|
|
|
|
|
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 0.00179060 -0.00408483 0.93310193
|
|
Singles 0.06209231 -0.16066385 -0.34704278
|
|
Pairs 0.16876529 -0.70738226 -1.52798461
|
|
Total 1.23264820 -0.87213094 -0.94192546
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81533183
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.11251315
|
|
One electron energy -767.20403593
|
|
Two electron energy 295.17648556
|
|
Virial quotient -1.00245045
|
|
Correlation energy -0.94192546
|
|
!RSPT2 STATE 1.1 Energy -263.757257289595
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.60689703
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.08405735
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.599627038629
|
|
|
|
Correlation energy -0.96676004
|
|
!RSPT3 STATE 1.1 Energy -263.782091871179
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1807.50 432.72 435.87 432.78 444.58 11.96 49.44 0.01
|
|
REAL TIME * 1835.18 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63498033
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-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= 0.46D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50706504
|
|
Zeroth-order valence energy: -13.70795017
|
|
Zeroth-order total energy: -126.94472212
|
|
First-order energy: -135.69025821
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.32 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 1.07213140 -0.02163942 -262.65661975 -0.02163942 -0.88530280 0.72D-01 0.17D+00 3.70
|
|
2 1 1 1.24558096 -0.96289472 -263.59787505 -0.94125530 0.00089536 0.17D-03 0.96D-04 24.48
|
|
3 1 1 1.24507973 -0.96336955 -263.59834988 -0.00047483 -0.00047164 0.15D-05 0.21D-06 45.10
|
|
4 1 1 1.24515393 -0.96339505 -263.59837537 -0.00002549 0.00000298 0.11D-07 0.35D-08 65.71
|
|
5 1 1 1.24515440 -0.96339521 -263.59837554 -0.00000017 -0.00000268 0.17D-09 0.20D-10 86.81
|
|
6 1 1 1.24515477 -0.96339532 -263.59837565 -0.00000011 0.00000001 0.23D-11 0.44D-12 107.24
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24515477 -0.88984889 -263.52482922
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00667143 0.00389671
|
|
Space S -0.17762658 0.07152162
|
|
Space P -0.70555088 0.16973644
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 6.6% 5.1%
|
|
P 0.1% 83.6% 0.8%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 107.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00389671 gnorms= 0.07152162 gnormp= 0.16973644 gnorm= 1.24515477
|
|
ecorri= -0.00667143 ecorrs= -0.17762658 ecorrp= -0.70555088 ecorr= -0.96339532
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/2222\200 0.8478883
|
|
222222/220222222\0 -0.2708877
|
|
222222222/2222/\\0 -0.1668015
|
|
222222222/2222\/\0 0.1403445
|
|
22222222/02222\220 -0.1286032
|
|
222222222/2222/\0\ -0.1164023
|
|
222222222/2222\020 -0.1050124
|
|
222222220/2222\220 -0.0943426
|
|
22222222/02222\2/\ 0.0876050
|
|
222222/2/\222222\0 0.0870840
|
|
2222222/222222\200 0.0850703
|
|
222222//2\222222\0 -0.0806311
|
|
22222222/22222\/\0 0.0760197
|
|
22222222/02222/2\\ 0.0750343
|
|
222222/2\/222222\0 0.0720228
|
|
222222222/2222\0/\ -0.0717616
|
|
222222/2202222220\ -0.0655968
|
|
2222222/\/2222\2/\ -0.0650482
|
|
222222220/2222\2/\ 0.0613680
|
|
222222//2\22222\20 0.0590392
|
|
222222/2/\2222220\ 0.0558238
|
|
222222/2/\22222\20 -0.0556863
|
|
|
|
|
|
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 0.00389671 -0.00667143 0.94894962
|
|
Singles 0.07152162 -0.17762656 -0.38461498
|
|
Pairs 0.16973644 -0.70555087 -1.52772997
|
|
Total 1.24515477 -0.88984886 -0.96339532
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63498033
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.05321831
|
|
One electron energy -767.02277967
|
|
Two electron energy 295.15411094
|
|
Virial quotient -1.00207242
|
|
Correlation energy -0.96339532
|
|
!RSPT2 STATE 1.4 Energy -263.598375649170
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.72864319
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.85190496
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.421406745155
|
|
|
|
Correlation energy -0.97922259
|
|
!RSPT3 STATE 1.4 Energy -263.614202921024
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2227.61 420.10 432.72 435.87 432.78 444.58 11.96 49.44 0.01
|
|
REAL TIME * 2259.57 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.58531737
|
|
1 -262.63498033
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-01
|
|
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= 0.41D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50706504
|
|
Zeroth-order valence energy: -13.66037758
|
|
Zeroth-order total energy: -126.89714953
|
|
First-order energy: -135.68816783
|
|
|
|
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 2 1.07221935 -0.02166581 -262.60698317 -0.02166581 -0.88389071 0.72D-01 0.17D+00 6.21
|
|
2 1 2 1.24576535 -0.96095096 -263.54626832 -0.93928515 0.00088021 0.16D-03 0.10D-03 28.37
|
|
3 1 2 1.24534114 -0.96143776 -263.54675513 -0.00048681 -0.00047229 0.16D-05 0.19D-06 49.49
|
|
4 1 2 1.24540474 -0.96146010 -263.54677747 -0.00002234 0.00000487 0.12D-07 0.40D-08 70.41
|
|
5 1 2 1.24540481 -0.96146016 -263.54677752 -0.00000005 -0.00000282 0.21D-09 0.23D-10 91.09
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.24540481 -0.88783871 -263.47315608
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00596692 0.00381602
|
|
Space S -0.17487100 0.07160998
|
|
Space P -0.70700080 0.16997881
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.9%
|
|
S 6.4% 4.8%
|
|
P 0.3% 81.0% 0.8%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 91.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00381602 gnorms= 0.07160998 gnormp= 0.16997881 gnorm= 1.24540481
|
|
ecorri= -0.00596692 ecorrs= -0.17487100 ecorrp= -0.70700080 ecorr= -0.96146016
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/220222222\0 0.7838110
|
|
22222222/02222\220 0.3337896
|
|
222222222/2222\200 0.2807675
|
|
2222222/202222\220 -0.2034404
|
|
222222/222222220\0 -0.0968535
|
|
222222/2\/222222\0 -0.0960420
|
|
222222/22022222\/\ 0.0953551
|
|
222222/2/\222222\0 0.0944031
|
|
222222/22022222\20 0.0934598
|
|
222222/2\/2222220\ 0.0931480
|
|
2222222/202222\2/\ -0.0892987
|
|
22222222/02222\2/\ 0.0844232
|
|
222222/22222222\00 -0.0801127
|
|
222222/\2/222222\0 -0.0663512
|
|
2222222//\2222\220 -0.0631419
|
|
222222/22022222/\\ -0.0621206
|
|
2222222/222222\200 0.0620084
|
|
222222//2\222222\0 -0.0588947
|
|
222222/2/\22222\20 0.0584786
|
|
222222/202222222\0 -0.0570203
|
|
22222222/02222/2\\ -0.0529475
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00381602 -0.00596691 0.94853680
|
|
Singles 0.07160998 -0.17487103 -0.37874337
|
|
Pairs 0.16997881 -0.70700082 -1.53125358
|
|
Total 1.24540481 -0.88783875 -0.96146016
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.58531737
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.33770610
|
|
One electron energy -767.03338260
|
|
Two electron energy 295.21631200
|
|
Virial quotient -1.00079393
|
|
Correlation energy -0.96146016
|
|
!RSPT2 STATE 2.4 Energy -263.546777521285
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.63510356
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.61416650
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|
|
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!RSPT expec <2.4|H|2.4> -263.371305214682
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|
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Correlation energy -0.97887328
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!RSPT3 STATE 2.4 Energy -263.564190649899
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141
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|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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|
|
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PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2631.81 404.20 420.10 432.72 435.87 432.78 444.58 11.96 49.44 0.01
|
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REAL TIME * 2667.50 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
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|
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RS3/aug-cc-pVTZ energy= -263.564190649899
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-263.56419065 -263.61420292 -263.78209187 -263.56594809 -263.61518449 -263.78254435 -262.58531737
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|
**********************************************************************************************************************************
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|
Molpro calculation terminated
|