1679 lines
69 KiB
Plaintext
1679 lines
69 KiB
Plaintext
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Working directory : /state/partition1/1198720/molpro.fyOhCkiEXS/
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Global scratch directory : /state/partition1/1198720/molpro.fyOhCkiEXS/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198720/molpro.fyOhCkiEXS/
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id : irsamc
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Nodes nprocs
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compute-15-2.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,propynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation
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memory,2000,m
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file,2,propyn_sa3cas7_avtz_as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.78051115 0.00000000 -1.38900384
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C -0.17873562 0.00000000 1.27825868
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C 0.23763714 0.00000000 3.52644798
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O 0.80143996 0.00000000 -3.04628328
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H -2.80713069 0.00000000 -1.82768750
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H 0.64026209 0.00000000 5.48853193}
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BASIS=AVTZ
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INT
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{MULTI
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occ,13,4
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closed,10,0
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wf,28,1,0
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wf,28,2,0
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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,28,1,0}
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{RS3,shift=0.3
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wf,28,2,0}
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{RS3,shift=0.3
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wf,28,2,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,0
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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= 0.26 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 * propynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation
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64 bit serial version DATE: 09-Feb-22 TIME: 10:21:07
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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 propyn_sa3cas7_avtz_as.wfu assigned. Implementation=df Size= 23.52 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 = 28.00000000
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_PROGRAM = MULTI
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_DMX(1:3) = -0.59753582 -0.34120388 -0.46089320
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = 0.80497731 0.10590109 1.89099171
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_DMX_SCF = -0.67487614
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 1.04000630
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_HOMO = 2.20000000
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_EHOMO = -0.42076703
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_LUMO = 3.20000000
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_ELUMO = 0.07875847
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_ENERGY(1:3) = -189.70605050 -189.55908646 -189.46261380
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 88.88682942
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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 = 07-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PROPYNAL/molpro.xml
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_PGROUP = Cs
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_TIME = 10:11:50
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = 0.88278284 0.88278284 0.88278284
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 0.08621572 0.08621572 0.08621572
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_DMX_NUC(1:3) = -0.08500670 -0.08500670 -0.08500670
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -0.21520489 -0.21520489 -0.21520489
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.04187457
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_TRDMY(1:3) = -0.01508943 -0.00874806 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.11707142
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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 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141
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VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.56 SEC
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DISK USED * 35.00 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O 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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 -0.780511150 0.000000000 -1.389003840
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2 C 6.00 -0.178735620 0.000000000 1.278258680
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3 C 6.00 0.237637140 0.000000000 3.526447980
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4 O 8.00 0.801439960 0.000000000 -3.046283280
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5 H 1.00 -2.807130690 0.000000000 -1.827687500
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6 H 1.00 0.640262090 0.000000000 5.488531930
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Bond lengths in Bohr (Angstrom)
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1-2 2.734304873 1-4 2.291101145 1-5 2.073554946 2-3 2.286421091 3-6 2.002967867
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( 1.446931827) ( 1.212398514) ( 1.097278023) ( 1.209921936) ( 1.059924950)
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Bond angles
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1-2-3 177.77855684 2-1-4 123.61823318 2-1-5 114.92779555 2-3-6 178.89622535
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4-1-5 121.45397127
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NUCLEAR CHARGE: 28
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 152A' + 78A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 18 ( 14A' + 4A" )
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NUCLEAR REPULSION ENERGY 88.88682942
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Eigenvalues of metric
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1 0.715E-05 0.104E-04 0.285E-04 0.346E-04 0.882E-04 0.113E-03 0.243E-03 0.321E-03
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2 0.368E-03 0.851E-03 0.293E-02 0.352E-02 0.512E-02 0.597E-02 0.611E-02 0.735E-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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918.553 MB (compressed) written to integral file ( 55.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 179836431. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 206630301. AND WROTE 171912946. INTEGRALS IN 499 RECORDS. CPU TIME: 1.49 SEC, REAL TIME: 2.21 SEC
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SORT2 READ 171912946. AND WROTE 179836431. INTEGRALS IN 3504 RECORDS. CPU TIME: 1.62 SEC, REAL TIME: 2.06 SEC
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FILE SIZES: FILE 1: 950.1 MBYTE, FILE 4: 2093.0 MBYTE, TOTAL: 3043.1 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 19 816.22 500 700 610 900 950 970 1000 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 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141
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VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 10.38 10.24 0.02
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REAL TIME * 12.79 SEC
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DISK USED * 2.86 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: 10 ( 10 0 )
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Number of active orbitals: 7 ( 3 4 )
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Number of external orbitals: 213 ( 139 74 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 254 (617 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2
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Number of states: 2
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Number of CSFs: 236 (608 determinants, 1225 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: 2133 ( 30 closed/active, 1390 closed/virtual, 0 active/active, 713 active/virtual )
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Total number of variables: 3966
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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 15 46 0 -189.57591692 -189.57591692 -0.00000000 0.00003186 0.00000000 0.00000002 0.15E-05 2.12
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.80E-08)
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Final energy: -189.57591692
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 4 1 s 0.99831
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2.1 2.00000 0.00000 1 1 s 1.00052
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3.1 2.00000 0.00000 2 1 s 0.98852
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4.1 2.00000 0.00000 3 1 s 0.98878
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5.1 2.00000 0.00000 1 2 s 0.42099 4 2 s 0.81517
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6.1 2.00000 0.00000 2 2 s 0.69788 2 4 s -0.37579 2 5 s -0.25719 3 2 s 0.62107
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3 1 pz -0.26346
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7.1 2.00000 0.00000 1 2 s -0.59087 2 1 pz 0.43531 2 3 pz -0.35224 3 2 s 0.41490
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3 4 s 0.26846 4 2 s 0.33187 5 1 s -0.32076
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8.1 2.00000 0.00000 2 2 s 0.35664 3 2 s -0.33267 3 4 s -0.35709 3 1 pz -0.52277
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5 1 s -0.27767 6 1 s -0.65531 6 3 s 0.37119
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9.1 2.00000 0.00000 1 1 pz 0.49594 2 1 pz -0.49905 3 1 pz 0.41758 4 1 px 0.35392
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5 1 s -0.35448 6 1 s 0.36110
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10.1 2.00000 0.00000 1 1 px 0.58917 4 1 px -0.36207 4 1 pz 0.52458 5 1 s -0.51455
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5 3 s 0.26359
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11.1 1.00000 0.00000 4 1 px 0.65761 4 1 pz 0.60139 5 1 s 0.29454
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12.1 1.00000 0.00000 2 1 px 0.59641 3 1 px 0.61225
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13.1 1.00000 0.00000 2 1 px -0.89638 3 1 px 0.91133
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1.2 1.00000 0.00000 1 1 py 0.36786 2 1 py 0.56172 3 1 py 0.47790 4 1 py 0.29330
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2.2 1.00000 0.00000 1 1 py -0.37293 2 1 py 0.29375 3 1 py 0.38769 4 1 py -0.68110
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3.2 1.00000 0.00000 1 1 py -0.59050 3 1 py 0.50165 4 1 py 0.57592
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4.2 1.00000 0.00000 1 1 py 0.65569 2 1 py -0.81821 3 1 py 0.68073 4 1 py -0.40663
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CI Coefficients of symmetry 1
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=============================
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220 2200 0.94136655
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220 2020 -0.15929834
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202 2200 -0.12495541
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220 baab -0.07190367
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220 abba -0.07190367
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220 0220 -0.07119206
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220 0202 -0.06271336
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220 abab 0.05370063
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220 baba 0.05370063
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Energy: -189.70605049
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CI Coefficients of symmetry 2
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=============================
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2a0 22b0 0.16127895 -0.62184721
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2b0 22a0 -0.16127895 0.62184721
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b20 22a0 0.60976594 0.15352940
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a20 22b0 -0.60976594 -0.15352940
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a20 2b20 -0.19309612 0.01540340
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b20 2a20 0.19309612 -0.01540340
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2a0 220b -0.02588182 -0.18238422
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2b0 220a 0.02588182 0.18238422
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2a0 2b20 0.03852186 0.16323787
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2b0 2a20 -0.03852186 -0.16323787
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a20 220b 0.15227536 -0.02658940
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b20 220a -0.15227536 0.02658940
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b02 22a0 -0.08619986 -0.00775719
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a02 22b0 0.08619986 0.00775719
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b20 a2ba -0.06925986 -0.00760105
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a20 b2ab -0.06925986 -0.00760105
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2a0 202b 0.00258416 0.05332132
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2b0 202a -0.00258416 -0.05332132
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Energy: -189.55908645 -189.46261382
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -189.706050485747
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Nuclear energy 88.88682942
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Kinetic energy 189.49486654
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One electron energy -433.26440429
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Two electron energy 154.67152439
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Virial ratio 2.00111446
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!MCSCF STATE 1.1 Dipole moment -0.59753580 0.00000000 0.80497728
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Dipole moment /Debye -1.51868503 0.00000000 2.04591416
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -189.559086453974
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Nuclear energy 88.88682942
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Kinetic energy 189.58644425
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One electron energy -432.88377789
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Two electron energy 154.43786202
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Virial ratio 1.99985570
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!MCSCF STATE 1.2 Dipole moment -0.34120388 0.00000000 0.10590119
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Dipole moment /Debye -0.86719694 0.00000000 0.26915634
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Results for state 2.2
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=====================
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!MCSCF STATE 2.2 Energy -189.462613816537
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Nuclear energy 88.88682942
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Kinetic energy 189.81043608
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One electron energy -433.16347251
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Two electron energy 154.81402928
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Virial ratio 1.99816753
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!MCSCF STATE 2.2 Dipole moment -0.46089316 0.00000000 1.89099171
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Dipole moment /Debye -1.17139683 0.00000000 4.80610672
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State-averaged charge density matrix saved on record 2141.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMX|1.1> -0.597535798043 au = -1.518685033590 Debye
|
|
!MCSCF expec <1.2|DMX|1.2> -0.341203875147 au = -0.867196944996 Debye
|
|
!MCSCF expec <2.2|DMX|2.2> -0.460893156809 au = -1.171396829482 Debye
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> 0.804977283663 au = 2.045914164612 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> 0.105901187393 au = 0.269156339855 Debye
|
|
!MCSCF expec <2.2|DMZ|2.2> 1.890991712877 au = 4.806106717613 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.2> -0.015089446866 au = -0.038351036367 Debye
|
|
!MCSCF trans <1.1|DMY|2.2> -0.008748056236 au = -0.022233884769 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.60042 4 1 s 0.99831
|
|
2.1 2.00000 -11.31530 1 1 s 1.00052
|
|
3.1 2.00000 -11.26474 2 1 s 0.98852
|
|
4.1 2.00000 -11.25299 3 1 s 0.98878
|
|
5.1 2.00000 -1.41983 1 2 s 0.42099 4 2 s 0.81517
|
|
6.1 2.00000 -1.06699 2 2 s 0.69788 2 4 s -0.37579 2 5 s -0.25719 3 2 s 0.62107
|
|
3 1 pz -0.26346
|
|
7.1 2.00000 -0.90325 1 2 s -0.59087 2 1 pz 0.43531 2 3 pz -0.35224 3 2 s 0.41490
|
|
3 4 s 0.26846 4 2 s 0.33187 5 1 s -0.32076
|
|
8.1 2.00000 -0.74722 2 2 s 0.35664 3 2 s -0.33267 3 4 s -0.35709 3 1 pz -0.52277
|
|
5 1 s -0.27767 6 1 s -0.65531 6 3 s 0.37119
|
|
9.1 2.00000 -0.68617 1 1 pz 0.49594 2 1 pz -0.49905 3 1 pz 0.41758 4 1 px 0.35392
|
|
5 1 s -0.35447 6 1 s 0.36110
|
|
10.1 2.00000 -0.66764 1 1 px 0.58917 4 1 px -0.36207 4 1 pz 0.52458 5 1 s -0.51455
|
|
5 3 s 0.26359
|
|
11.1 1.66350 -0.40918 4 1 px 0.66382 4 1 pz 0.61501 5 1 s 0.28850
|
|
12.1 1.62202 -0.36367 2 1 px 0.60747 3 1 px 0.61591
|
|
13.1 0.05291 0.27414 2 1 px -0.89691 3 1 px 0.91147
|
|
1.2 1.92890 -0.56704 1 1 py 0.49154 4 1 py 0.68421
|
|
2.2 1.91921 -0.42863 2 1 py 0.58612 3 1 py 0.59076 4 1 py -0.36036
|
|
3.2 0.71875 -0.02583 1 1 py -0.60485 3 1 py 0.52282 4 1 py 0.53085
|
|
4.2 0.09472 0.31423 1 1 py 0.66661 2 1 py -0.81661 3 1 py 0.67145 4 1 py -0.40884
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 2200 0.93257015
|
|
202 2200 -0.12634984
|
|
220 0220 -0.12491806
|
|
220 2020 -0.09706516
|
|
220 a2b0 -0.08344820
|
|
220 b2a0 0.08344820
|
|
220 2002 -0.06533540
|
|
220 2ab0 0.06420755
|
|
220 2ba0 -0.06420755
|
|
220 02ba -0.06295804
|
|
220 02ab 0.06295804
|
|
2ab 2b0a 0.05698437
|
|
2ba 2a0b 0.05698437
|
|
2ba 2ab0 0.05587223
|
|
2ab 2ba0 0.05587223
|
|
220 a20b 0.05025262
|
|
220 b20a -0.05025262
|
|
|
|
Energy: -189.70605049
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
b20 22a0 0.62730991 0.10821501
|
|
a20 22b0 -0.62730991 -0.10821501
|
|
2a0 22b0 0.11873531 -0.62329764
|
|
2b0 22a0 -0.11873531 0.62329764
|
|
2b0 220a 0.01670644 0.17614684
|
|
2a0 220b -0.01670644 -0.17614684
|
|
b20 220a -0.16292650 0.01210914
|
|
a20 220b 0.16292650 -0.01210914
|
|
2b0 a220 0.01662837 0.15011902
|
|
2a0 b220 -0.01662837 -0.15011902
|
|
2a0 2b20 0.01080501 0.13023754
|
|
2b0 2a20 -0.01080501 -0.13023754
|
|
a20 2b20 -0.12673094 -0.01132344
|
|
b20 2a20 0.12673094 0.01132344
|
|
b20 a220 -0.10299264 0.02837575
|
|
a20 b220 0.10299264 -0.02837575
|
|
b02 22a0 -0.08836568 -0.00737156
|
|
a02 22b0 0.08836568 0.00737156
|
|
2a0 022b -0.00352836 0.05892299
|
|
2b0 022a 0.00352836 -0.05892299
|
|
b20 a2ba -0.05802511 -0.00348998
|
|
a20 b2ab -0.05802511 -0.00348998
|
|
22b 2a00 0.00255462 -0.05662798
|
|
22a 2b00 -0.00255462 0.05662798
|
|
b20 20a2 -0.05008824 -0.00785295
|
|
a20 20b2 0.05008824 0.00785295
|
|
|
|
Energy: -189.55908645 -189.46261382
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 14.19 3.81 10.24 0.02
|
|
REAL TIME * 16.92 SEC
|
|
DISK USED * 2.86 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: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 185 conf 254 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6600 conf 37750 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.36 sec, npass= 1 Memory used: 2.86 MW
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.70605049
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.22D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5420
|
|
Number of singly external configurations: 3002988
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4953039
|
|
Total number of uncontracted configurations: 456820436
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.52D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04372405
|
|
Zeroth-order valence energy: -14.57259543
|
|
Zeroth-order total energy: -125.72949006
|
|
First-order energy: -63.97656043
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04459179 -0.01337754 -189.71942802 -0.01337754 -0.54953121 0.45D-01 0.95D-01 2.56
|
|
2 1 1 1.14000958 -0.59303796 -190.29908844 -0.57966042 0.00103302 0.18D-03 0.15D-03 4.87
|
|
3 1 1 1.13973952 -0.59381748 -190.29986796 -0.00077952 -0.00059360 0.25D-05 0.66D-06 7.17
|
|
4 1 1 1.13986456 -0.59386216 -190.29991264 -0.00004468 0.00001098 0.27D-07 0.15D-07 9.47
|
|
5 1 1 1.13986586 -0.59386265 -190.29991314 -0.00000050 -0.00000517 0.57D-09 0.16D-09 11.77
|
|
6 1 1 1.13986688 -0.59386294 -190.29991342 -0.00000028 0.00000012 0.10D-10 0.40D-11 14.07
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.13986688 -0.55190287 -190.25795336
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00473601 0.00218860
|
|
Space S -0.12134138 0.04379551
|
|
Space P -0.42582548 0.09388277
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 9.9% 6.2%
|
|
P 0.4% 62.5% 2.8%
|
|
|
|
Initialization: 15.3%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 14.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00218860 gnorms= 0.04379551 gnormp= 0.09388277 gnorm= 1.13986688
|
|
ecorri= -0.00473601 ecorrs= -0.12134138 ecorrp= -0.42582548 ecorr= -0.59386294
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202200 0.9325702
|
|
2222222022200 -0.1263498
|
|
2222222200220 -0.1249182
|
|
222222220/2\0 -0.1180136
|
|
2222222202020 -0.0970652
|
|
2222222/\2/0\ -0.0951528
|
|
2222222/\2/\0 -0.0921149
|
|
2222222202/\0 0.0908033
|
|
22222222002/\ 0.0890364
|
|
222222220/\/\ 0.0789293
|
|
222222220/20\ 0.0710673
|
|
22222222020/\ -0.0681096
|
|
2222222202002 -0.0653353
|
|
222222220/\20 -0.0615329
|
|
2222222202/0\ -0.0500168
|
|
|
|
|
|
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 0.00218860 -0.00473600 0.58367068
|
|
Singles 0.04379551 -0.12134133 -0.26113339
|
|
Pairs 0.09388277 -0.42582544 -0.91640023
|
|
Total 1.13986688 -0.55190277 -0.59386294
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.70605049
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 189.88322509
|
|
One electron energy -432.94316132
|
|
Two electron energy 153.75641848
|
|
Virial quotient -1.00219445
|
|
Correlation energy -0.59386294
|
|
!RSPT2 STATE 1.1 Energy -190.299913422768
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.56735705 0.00000000 0.80684469
|
|
Dipole moment /Debye -1.44198334 0.00000000 2.05066032
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.240910284429
|
|
|
|
Correlation energy -0.60966895
|
|
!RSPT3 STATE 1.1 Energy -190.315719431672
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 60.37 46.17 3.81 10.24 0.02
|
|
REAL TIME * 63.86 SEC
|
|
DISK USED * 2.86 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: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 172 conf 236 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6302 conf 37605 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.55908645
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.71D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5276
|
|
Number of singly external configurations: 3014688
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4964595
|
|
Total number of uncontracted configurations: 454892214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.77D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04372405
|
|
Zeroth-order valence energy: -14.27017637
|
|
Zeroth-order total energy: -125.42707100
|
|
First-order energy: -64.13201545
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.05141911 -0.01542573 -189.57451219 -0.01542573 -0.55392400 0.51D-01 0.95D-01 0.58
|
|
2 1 1 1.15049694 -0.60525049 -190.16433694 -0.58982476 -0.00164263 0.50D-03 0.19D-03 2.90
|
|
3 1 1 1.15110406 -0.60694707 -190.16603352 -0.00169658 -0.00105101 0.14D-04 0.16D-05 5.20
|
|
4 1 1 1.15136800 -0.60705282 -190.16613928 -0.00010575 -0.00001755 0.78D-06 0.58D-07 7.50
|
|
5 1 1 1.15139577 -0.60706214 -190.16614860 -0.00000932 -0.00002145 0.47D-07 0.27D-08 9.80
|
|
6 1 1 1.15140091 -0.60706375 -190.16615020 -0.00000160 -0.00000027 0.48D-08 0.16D-09 12.10
|
|
7 1 1 1.15140247 -0.60706421 -190.16615067 -0.00000047 -0.00000085 0.37D-09 0.16D-10 14.41
|
|
8 1 1 1.15140274 -0.60706429 -190.16615075 -0.00000008 -0.00000001 0.46D-10 0.11D-11 16.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.15140274 -0.56164347 -190.12072992
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00553560 0.00329225
|
|
Space S -0.13351169 0.05325614
|
|
Space P -0.42259618 0.09485435
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 11.5% 7.4%
|
|
P 0.2% 73.5% 3.1%
|
|
|
|
Initialization: 1.0%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 16.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00329225 gnorms= 0.05325614 gnormp= 0.09485435 gnorm= 1.15140274
|
|
ecorri= -0.00553560 ecorrs= -0.13351169 ecorrp= -0.42259618 ecorr= -0.60706429
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2022\0 0.8871503
|
|
222222/20220\ -0.2304127
|
|
222222/202\20 0.1792246
|
|
2222222/022\0 -0.1679167
|
|
222222/20\220 -0.1456534
|
|
222222/0222\0 -0.1249681
|
|
222222/20\2/\ 0.1075873
|
|
222222//\2/\\ 0.0770780
|
|
222222/202/\\ -0.0751667
|
|
222222/2020\2 -0.0708357
|
|
222222/20202\ 0.0680519
|
|
222222//\2\20 0.0670104
|
|
222222/\/2/\\ -0.0574615
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00329225 -0.00553560 0.59509768
|
|
Singles 0.05325614 -0.13351163 -0.28861784
|
|
Pairs 0.09485435 -0.42259617 -0.91354413
|
|
Total 1.15140274 -0.56164340 -0.60706429
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.55908645
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 190.08592892
|
|
One electron energy -432.65294889
|
|
Two electron energy 153.59996872
|
|
Virial quotient -1.00042203
|
|
Correlation energy -0.60706429
|
|
!RSPT2 STATE 1.2 Energy -190.166150745084
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.36123454 0.00000000 0.17631562
|
|
Dipole moment /Debye -0.91810649 0.00000000 0.44812025
|
|
|
|
!RSPT expec <1.2|H|1.2> -190.092942758187
|
|
|
|
Correlation energy -0.61468361
|
|
!RSPT3 STATE 1.2 Energy -190.173770061547
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 109.17 48.80 46.17 3.81 10.24 0.02
|
|
REAL TIME * 113.40 SEC
|
|
DISK USED * 2.86 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: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 172 conf 236 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6302 conf 37605 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -189.46261382
|
|
1 -189.55908645
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5276
|
|
Number of singly external configurations: 3014688
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4964595
|
|
Total number of uncontracted configurations: 454892214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.84D-01 FXMAX= 0.52D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04372405
|
|
Zeroth-order valence energy: -14.01784867
|
|
Zeroth-order total energy: -125.17474330
|
|
First-order energy: -64.28787051
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.06228047 -0.01868414 -189.48129796 -0.01868414 -0.58707875 0.62D-01 0.10D+00 0.90
|
|
2 1 2 1.16235756 -0.63409504 -190.09670885 -0.61541090 0.00139989 0.54D-03 0.30D-03 3.21
|
|
3 1 2 1.16122488 -0.63552883 -190.09814265 -0.00143380 -0.00113986 0.14D-04 0.31D-05 5.52
|
|
4 1 2 1.16153891 -0.63564888 -190.09826269 -0.00012004 0.00004727 0.44D-06 0.98D-07 7.82
|
|
5 1 2 1.16154611 -0.63565171 -190.09826553 -0.00000283 -0.00002004 0.21D-07 0.29D-08 10.13
|
|
6 1 2 1.16154967 -0.63565281 -190.09826662 -0.00000110 0.00000124 0.12D-08 0.15D-09 12.44
|
|
7 1 2 1.16155025 -0.63565298 -190.09826680 -0.00000017 -0.00000057 0.82D-10 0.77D-11 14.74
|
|
8 1 2 1.16155038 -0.63565302 -190.09826683 -0.00000004 0.00000004 0.64D-11 0.51D-12 17.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.16155038 -0.58718790 -190.04980172
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00598354 0.00344861
|
|
Space S -0.14482561 0.06072582
|
|
Space P -0.43637876 0.09737594
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 10.9% 7.3%
|
|
P 0.3% 72.1% 3.0%
|
|
|
|
Initialization: 0.9%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 17.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00344861 gnorms= 0.06072582 gnormp= 0.09737594 gnorm= 1.16155038
|
|
ecorri= -0.00598354 ecorrs= -0.14482561 ecorrp= -0.43637876 ecorr= -0.63565302
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/022\0 0.8814761
|
|
2222222/0220\ 0.2491104
|
|
2222222/0\220 0.2123009
|
|
2222222/02\20 -0.1841830
|
|
222222/2022\0 0.1530394
|
|
2222222/0022\ -0.0833302
|
|
22222222/2\00 -0.0800846
|
|
22222220/2\/\ 0.0654625
|
|
222222/\/22\0 0.0598788
|
|
2222222/002\2 -0.0588392
|
|
2222222/020\2 -0.0532076
|
|
222222//\22\0 0.0523985
|
|
22222220/2/\\ 0.0519177
|
|
2222222/0/\2\ -0.0515001
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00344861 -0.00598353 0.62269818
|
|
Singles 0.06072582 -0.14482559 -0.31355833
|
|
Pairs 0.09737594 -0.43637875 -0.94479287
|
|
Total 1.16155038 -0.58718787 -0.63565302
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.46261382
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 190.07989914
|
|
One electron energy -432.69780474
|
|
Two electron energy 153.71270849
|
|
Virial quotient -1.00009663
|
|
Correlation energy -0.63565302
|
|
!RSPT2 STATE 2.2 Energy -190.098266832653
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment -0.44233822 0.00000000 1.78582212
|
|
Dipole moment /Debye -1.12423797 0.00000000 4.53880978
|
|
|
|
!RSPT expec <2.2|H|2.2> -190.016255694962
|
|
|
|
Correlation energy -0.64308292
|
|
!RSPT3 STATE 2.2 Energy -190.105696740856
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 158.33 49.15 48.80 46.17 3.81 10.24 0.02
|
|
REAL TIME * 163.29 SEC
|
|
DISK USED * 2.86 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: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 185 conf 254 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6600 conf 37750 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.70605049
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.22D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5420
|
|
Number of singly external configurations: 3002988
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4953039
|
|
Total number of uncontracted configurations: 456820436
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.52D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04372405
|
|
Zeroth-order valence energy: -9.68784955
|
|
Zeroth-order total energy: -120.84474418
|
|
First-order energy: -68.86130630
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04198425 -0.01259528 -189.71864576 -0.01259528 -0.54569204 0.42D-01 0.94D-01 0.57
|
|
2 1 1 1.13677206 -0.58838061 -190.29443109 -0.57578533 0.00087995 0.14D-03 0.14D-03 2.88
|
|
3 1 1 1.13651713 -0.58910971 -190.29516020 -0.00072911 -0.00055428 0.20D-05 0.58D-06 5.17
|
|
4 1 1 1.13663429 -0.58915119 -190.29520167 -0.00004148 0.00000812 0.17D-07 0.13D-07 7.48
|
|
5 1 1 1.13663557 -0.58915166 -190.29520215 -0.00000047 -0.00000454 0.35D-09 0.12D-09 9.76
|
|
6 1 1 1.13663648 -0.58915191 -190.29520240 -0.00000025 0.00000007 0.53D-11 0.30D-11 12.07
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.13663648 -0.54816097 -190.25421146
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00460789 0.00205269
|
|
Space S -0.11881236 0.04143548
|
|
Space P -0.42474072 0.09314831
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 11.4% 7.2%
|
|
P 0.4% 72.6% 3.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 12.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00205269 gnorms= 0.04143548 gnormp= 0.09314831 gnorm= 1.13663648
|
|
ecorri= -0.00460789 ecorrs= -0.11881236 ecorrp= -0.42474072 ecorr= -0.58915191
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202200 0.9325702
|
|
2222222022200 -0.1263498
|
|
2222222200220 -0.1249182
|
|
222222220/2\0 -0.1180136
|
|
2222222202020 -0.0970652
|
|
2222222/\2/0\ -0.0951528
|
|
2222222/\2/\0 -0.0921149
|
|
2222222202/\0 0.0908033
|
|
22222222002/\ 0.0890364
|
|
222222220/\/\ 0.0789293
|
|
222222220/20\ 0.0710673
|
|
22222222020/\ -0.0681096
|
|
2222222202002 -0.0653353
|
|
222222220/\20 -0.0615329
|
|
2222222202/0\ -0.0500168
|
|
|
|
|
|
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 0.00205269 -0.00460788 0.57924691
|
|
Singles 0.04143548 -0.11881232 -0.25539402
|
|
Pairs 0.09314831 -0.42474069 -0.91300480
|
|
Total 1.13663648 -0.54816089 -0.58915191
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.70605049
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 189.88547937
|
|
One electron energy -432.94999050
|
|
Two electron energy 153.76795869
|
|
Virial quotient -1.00215774
|
|
Correlation energy -0.58915191
|
|
!RSPT2 STATE 1.1 Energy -190.295202398332
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.57451925 0.00000000 0.80811231
|
|
Dipole moment /Debye -1.46018663 0.00000000 2.05388209
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.242158187958
|
|
|
|
Correlation energy -0.60935955
|
|
!RSPT3 STATE 1.1 Energy -190.315410040353
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 202.57 44.24 49.15 48.80 46.17 3.81 10.24 0.02
|
|
REAL TIME * 208.15 SEC
|
|
DISK USED * 2.86 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: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 172 conf 236 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6302 conf 37605 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.55908645
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.71D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5276
|
|
Number of singly external configurations: 3014688
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4964595
|
|
Total number of uncontracted configurations: 454892214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.77D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04372405
|
|
Zeroth-order valence energy: -9.61561636
|
|
Zeroth-order total energy: -120.77251098
|
|
First-order energy: -68.78657547
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.04379421 -0.01313826 -189.57222472 -0.01313826 -0.54285848 0.44D-01 0.93D-01 0.58
|
|
2 1 1 1.13998887 -0.59072758 -190.14981403 -0.57758932 -0.00168421 0.31D-03 0.16D-03 2.88
|
|
3 1 1 1.14028140 -0.59208533 -190.15117178 -0.00135775 -0.00085258 0.63D-05 0.98D-06 5.17
|
|
4 1 1 1.14050323 -0.59216829 -190.15125474 -0.00008296 -0.00002077 0.15D-06 0.29D-07 7.48
|
|
5 1 1 1.14051468 -0.59217206 -190.15125851 -0.00000377 -0.00001256 0.55D-08 0.55D-09 9.79
|
|
6 1 1 1.14051728 -0.59217285 -190.15125931 -0.00000079 -0.00000037 0.23D-09 0.24D-10 12.09
|
|
7 1 1 1.14051764 -0.59217296 -190.15125941 -0.00000010 -0.00000029 0.11D-10 0.79D-12 14.39
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.14051764 -0.55001766 -190.10910412
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00502023 0.00258777
|
|
Space S -0.12614955 0.04540037
|
|
Space P -0.41884788 0.09252949
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 11.2% 7.4%
|
|
P 0.3% 73.2% 3.2%
|
|
|
|
Initialization: 1.1%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 14.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00258777 gnorms= 0.04540037 gnormp= 0.09252949 gnorm= 1.14051764
|
|
ecorri= -0.00502023 ecorrs= -0.12614955 ecorrp= -0.41884788 ecorr= -0.59217296
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2022\0 0.8871503
|
|
222222/20220\ -0.2304127
|
|
222222/202\20 0.1792246
|
|
2222222/022\0 -0.1679167
|
|
222222/20\220 -0.1456534
|
|
222222/0222\0 -0.1249681
|
|
222222/20\2/\ 0.1075873
|
|
222222//\2/\\ 0.0770780
|
|
222222/202/\\ -0.0751667
|
|
222222/2020\2 -0.0708357
|
|
222222/20202\ 0.0680519
|
|
222222//\2\20 0.0670104
|
|
222222/\/2/\\ -0.0574615
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00258777 -0.00502023 0.58136294
|
|
Singles 0.04540037 -0.12614954 -0.27163618
|
|
Pairs 0.09252949 -0.41884788 -0.90189971
|
|
Total 1.14051764 -0.55001764 -0.59217296
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.55908645
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 190.06401260
|
|
One electron energy -432.65006692
|
|
Two electron energy 153.61197810
|
|
Virial quotient -1.00045904
|
|
Correlation energy -0.59217296
|
|
!RSPT2 STATE 1.2 Energy -190.151259409084
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.35733869 0.00000000 0.16072580
|
|
Dipole moment /Debye -0.90820487 0.00000000 0.40849749
|
|
|
|
!RSPT expec <1.2|H|1.2> -190.096586955779
|
|
|
|
Correlation energy -0.61302883
|
|
!RSPT3 STATE 1.2 Energy -190.172115280308
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 248.99 46.42 44.24 49.15 48.80 46.17 3.81 10.24 0.02
|
|
REAL TIME * 255.20 SEC
|
|
DISK USED * 2.86 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: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 172 conf 236 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6302 conf 37605 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -189.46261382
|
|
1 -189.55908645
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5276
|
|
Number of singly external configurations: 3014688
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4964595
|
|
Total number of uncontracted configurations: 454892214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.84D-01 FXMAX= 0.52D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.88682942
|
|
Core energy: -200.04372405
|
|
Zeroth-order valence energy: -9.34722762
|
|
Zeroth-order total energy: -120.50412225
|
|
First-order energy: -68.95849157
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.05160815 -0.01548244 -189.47809626 -0.01548244 -0.57412449 0.52D-01 0.97D-01 0.91
|
|
2 1 2 1.14966172 -0.61770406 -190.08031787 -0.60222161 0.00097383 0.34D-03 0.24D-03 3.22
|
|
3 1 2 1.14819801 -0.61873232 -190.08134613 -0.00102826 -0.00089098 0.60D-05 0.18D-05 5.52
|
|
4 1 2 1.14848801 -0.61883552 -190.08144934 -0.00010321 0.00002611 0.12D-06 0.40D-07 7.82
|
|
5 1 2 1.14848553 -0.61883509 -190.08144890 0.00000044 -0.00001183 0.34D-08 0.75D-09 10.11
|
|
6 1 2 1.14848803 -0.61883582 -190.08144964 -0.00000074 0.00000049 0.11D-09 0.25D-10 12.41
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.14848803 -0.57428942 -190.03690323
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00548005 0.00268183
|
|
Space S -0.13567028 0.05064637
|
|
Space P -0.43313909 0.09515982
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 11.3% 7.0%
|
|
P 0.3% 70.7% 3.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 12.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00268183 gnorms= 0.05064637 gnormp= 0.09515982 gnorm= 1.14848803
|
|
ecorri= -0.00548005 ecorrs= -0.13567028 ecorrp= -0.43313909 ecorr= -0.61883582
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/022\0 0.8814761
|
|
2222222/0220\ 0.2491104
|
|
2222222/0\220 0.2123009
|
|
2222222/02\20 -0.1841830
|
|
222222/2022\0 0.1530394
|
|
2222222/0022\ -0.0833302
|
|
22222222/2\00 -0.0800846
|
|
22222220/2\/\ 0.0654625
|
|
222222/\/22\0 0.0598788
|
|
2222222/002\2 -0.0588392
|
|
2222222/020\2 -0.0532076
|
|
222222//\22\0 0.0523985
|
|
22222220/2/\\ 0.0519177
|
|
2222222/0/\2\ -0.0515001
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00268183 -0.00548003 0.60702525
|
|
Singles 0.05064637 -0.13567007 -0.29238765
|
|
Pairs 0.09515982 -0.43313899 -0.93347343
|
|
Total 1.14848803 -0.57428909 -0.61883582
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.46261382
|
|
Nuclear energy 88.88682942
|
|
Kinetic energy 190.09822560
|
|
One electron energy -432.74102123
|
|
Two electron energy 153.77274217
|
|
Virial quotient -0.99991175
|
|
Correlation energy -0.61883582
|
|
!RSPT2 STATE 2.2 Energy -190.081449640787
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment -0.44636739 0.00000000 1.81226660
|
|
Dipole moment /Debye -1.13447843 0.00000000 4.60602054
|
|
|
|
!RSPT expec <2.2|H|2.2> -190.019139874447
|
|
|
|
Correlation energy -0.63916340
|
|
!RSPT3 STATE 2.2 Energy -190.101777217427
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 293.47 44.48 46.42 44.24 49.15 48.80 46.17 3.81 10.24 0.02
|
|
REAL TIME * 300.25 SEC
|
|
DISK USED * 2.86 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -190.101777217427
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-190.10177722 -190.17211528 -190.31541004 -190.10569674 -190.17377006 -190.31571943 -189.46261382
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|