1261 lines
53 KiB
Plaintext
1261 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1195111/molpro.LwWwsNSeyt/
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Global scratch directory : /state/partition1/1195111/molpro.LwWwsNSeyt/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195111/molpro.LwWwsNSeyt/
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id : irsamc
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Nodes nprocs
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compute-14-3.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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***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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memory,2000,m
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file,2,pyrr_sa2cas6_avtz_3a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.11924634 0.62676569
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C 0.00000000 -2.11924634 0.62676569
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C 0.00000000 1.34568862 -1.85506908
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C 0.00000000 -1.34568862 -1.85506908
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N 0.00000000 0.00000000 2.10934391
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H 0.00000000 0.00000000 4.00257355
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H 0.00000000 3.97648410 1.44830201
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H 0.00000000 -3.97648410 1.44830201
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H 0.00000000 2.56726559 -3.47837232
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H 0.00000000 -2.56726559 -3.47837232}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,4,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,4,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,4,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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64 bit serial version DATE: 12-Jan-22 TIME: 23:47:20
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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 pyrr_sa2cas6_avtz_3a2.wfu assigned. Implementation=df Size= 20.24 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 = 36.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 0.87438492 -3.37163412
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.77875663
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_HOMO = 1.40000000
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_EHOMO = -0.29290281
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_LUMO = 10.10000000
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_ELUMO = 0.17903199
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_ENERGY(1:2) = -208.92727398 -208.76316639
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 161.27557595
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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 = 15-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRROLE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:43:33
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 1.63614353 1.63614353
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.03180038 -0.03180038
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.72 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 2.119246340 0.626765690
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2 C 6.00 0.000000000 -2.119246340 0.626765690
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3 C 6.00 0.000000000 1.345688620 -1.855069080
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4 C 6.00 0.000000000 -1.345688620 -1.855069080
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5 N 7.00 0.000000000 0.000000000 2.109343910
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6 H 1.00 0.000000000 0.000000000 4.002573550
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7 H 1.00 0.000000000 3.976484100 1.448302010
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8 H 1.00 0.000000000 -3.976484100 1.448302010
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9 H 1.00 0.000000000 2.567265590 -3.478372320
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10 H 1.00 0.000000000 -2.567265590 -3.478372320
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Bond lengths in Bohr (Angstrom)
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1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135
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( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255)
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2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640
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( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981)
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Bond angles
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1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147
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2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997
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3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374
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4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 470
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NUMBER OF SYMMETRY AOS: 415
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NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.27557595
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Eigenvalues of metric
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1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03
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2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01
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3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03
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4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-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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2605.711 MB (compressed) written to integral file ( 60.8%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.68 SEC, REAL TIME: 11.55 SEC
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SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.00 SEC, REAL TIME: 6.55 SEC
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FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 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 2236.16 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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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 20.24 500 610 700 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 * 37.33 37.21 0.01
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REAL TIME * 44.10 SEC
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DISK USED * 7.54 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: 15 ( 9 0 6 0 )
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Number of active orbitals: 6 ( 1 3 0 2 )
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Number of external orbitals: 324 ( 112 59 102 51 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 56 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 48 (60 determinants, 225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2020 ( 9 closed/active, 1620 closed/virtual, 0 active/active, 391 active/virtual )
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Total number of variables: 2184
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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 8 8 0 -208.84522019 -208.84522019 -0.00000000 0.00000006 0.00000000 0.00000000 0.44E-06 4.85
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.23E-09)
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Final energy: -208.84522019
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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 1 1 s 1.00056
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3.1 2.00000 0.00000 3 1 s 1.00070
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4.1 2.00000 0.00000 1 2 s 0.48861 3 2 s 0.25871 3 4 s -0.42232 5 2 s 0.69281
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5.1 2.00000 0.00000 1 1 pz -0.29850 3 2 s 0.72920 5 2 s -0.42523 6 1 s -0.28656
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6.1 2.00000 0.00000 1 2 s 0.43778 3 2 s -0.39926 3 1 pz 0.33992 5 1 pz -0.45609
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6 1 s -0.50672 9 1 s -0.34819
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7.1 2.00000 0.00000 1 2 s 0.37591 1 1 py 0.53316 3 1 py 0.30134 5 1 pz 0.29318
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7 1 s 0.62874 7 3 s -0.28562
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8.1 2.00000 0.00000 1 1 pz -0.44749 3 1 pz 0.57591 5 1 pz 0.45139 6 1 s 0.43412
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9 1 s -0.52641
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9.1 2.00000 0.00000 1 1 pz -0.39199 3 1 py 0.80382 7 1 s -0.41485 9 1 s 0.38387
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10.1 1.00000 0.00000 1 4 s -0.43320 1 3 pz -0.25317 1 3 py -0.28565 1 4 pz -0.36143
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3 4 s -0.46200 3 5 s -1.09627 6 4 s 1.11007 7 3 s 0.73898
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7 4 s 0.73306 9 3 s 0.43927
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1.2 1.00000 0.00000 1 1 px 0.47580 5 1 px 0.65051
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2.2 1.00000 0.00000 3 1 px 0.73580 5 1 px -0.43686
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3.2 1.00000 0.00000 1 1 px 0.91017 3 1 px -0.46878 5 1 px -0.66769
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1.3 2.00000 0.00000 1 1 s 1.00084
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2.3 2.00000 0.00000 3 1 s 1.00030
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3.3 2.00000 0.00000 1 2 s 0.78838 3 2 s 0.40753 5 1 py 0.29736 7 1 s 0.31061
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7 3 s -0.26374
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4.3 2.00000 0.00000 1 4 s 0.39796 1 1 pz 0.48540 3 2 s -0.57232 3 1 py -0.26201
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5 1 py 0.39905 9 1 s -0.44501 9 3 s 0.32388
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5.3 2.00000 0.00000 1 4 s 0.25751 1 1 py 0.69351 5 1 py -0.46700 7 1 s 0.70327
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7 3 s -0.44722
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6.3 2.00000 0.00000 1 1 pz -0.50935 3 4 s -0.30864 3 5 s -0.34107 3 1 pz 0.64949
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9 1 s -0.67581 9 3 s 0.37670
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1.4 1.00000 0.00000 1 1 px 0.77192 3 1 px 0.44050
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2.4 1.00000 0.00000 1 1 px -0.62663 3 1 px 1.07174
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CI Coefficients of symmetry 1
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=============================
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0 220 20 0.96516289
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0 222 00 -0.12688473
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0 200 22 -0.08982420
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0 2ba ab -0.07652762
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0 2ab ba -0.07652762
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0 220 02 -0.07092536
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0 202 20 -0.05779988
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0 022 20 -0.05309126
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0 2ab ab 0.05283994
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0 2ba ba 0.05283994
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Energy: -208.92727398
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CI Coefficients of symmetry 4
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=============================
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a 220 a0 0.95528836
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a 200 2a 0.13129443
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a a2a b0 0.11603107
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a 200 a2 -0.10802962
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a 022 a0 -0.07971808
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a b2a a0 -0.07798961
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a 202 a0 -0.06480419
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a 2ab 0a 0.05947681
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a 2ba 0a -0.05695776
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a 220 0a -0.05531219
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Energy: -208.76316640
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -208.927273976908
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Nuclear energy 161.27557595
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Kinetic energy 209.20826524
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One electron energy -602.52650661
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Two electron energy 232.32365668
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Virial ratio 1.99865688
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.87438511
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Dipole moment /Debye 0.00000000 0.00000000 2.22231971
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Results for state 1.4
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=====================
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!MCSCF STATE 1.4 Energy -208.763166400000
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Nuclear energy 161.27557595
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Kinetic energy 208.12985777
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One electron energy -596.03872767
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Two electron energy 225.99998532
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Virial ratio 2.00304285
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.37163411
|
|
Dipole moment /Debye 0.00000000 0.00000000 -8.56927782
|
|
|
|
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> 0.874385109990 au = 2.222319707848 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -3.371634110533 au = -8.569277822649 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.65144 5 1 s 0.99935
|
|
2.1 2.00000 -11.30804 1 1 s 1.00056
|
|
3.1 2.00000 -11.25809 3 1 s 1.00070
|
|
4.1 2.00000 -1.34312 1 2 s 0.48861 3 2 s 0.25871 3 4 s -0.42232 5 2 s 0.69281
|
|
5.1 2.00000 -1.09136 1 1 pz -0.29850 3 2 s 0.72920 5 2 s -0.42523 6 1 s -0.28656
|
|
6.1 2.00000 -0.83697 1 2 s 0.43778 3 2 s -0.39926 3 1 pz 0.33992 5 1 pz -0.45609
|
|
6 1 s -0.50672 9 1 s -0.34819
|
|
7.1 2.00000 -0.78579 1 2 s 0.37591 1 1 py 0.53316 3 1 py 0.30134 5 1 pz 0.29318
|
|
7 1 s 0.62874 7 3 s -0.28562
|
|
8.1 2.00000 -0.63971 1 1 pz -0.44749 3 1 pz 0.57591 5 1 pz 0.45139 6 1 s 0.43412
|
|
9 1 s -0.52641
|
|
9.1 2.00000 -0.57703 1 1 pz -0.39199 3 1 py 0.80382 7 1 s -0.41485 9 1 s 0.38387
|
|
10.1 0.50000 0.00950 1 4 s -0.43320 1 3 pz -0.25317 1 3 py -0.28565 1 4 pz -0.36143
|
|
3 4 s -0.46200 3 5 s -1.09627 6 4 s 1.11007 7 3 s 0.73898
|
|
7 4 s 0.73306 9 3 s 0.43927
|
|
1.2 1.96687 -0.60062 1 1 px 0.47550 3 1 px 0.31201 5 1 px 0.59926
|
|
2.2 1.93208 -0.38139 3 1 px 0.69802 5 1 px -0.52160
|
|
3.2 0.07113 0.18957 1 1 px 0.91538 3 1 px -0.47270 5 1 px -0.65470
|
|
1.3 2.00000 -11.30807 1 1 s 1.00084
|
|
2.3 2.00000 -11.25703 3 1 s 1.00030
|
|
3.3 2.00000 -1.02874 1 2 s 0.78838 3 2 s 0.40753 5 1 py 0.29736 7 1 s 0.31061
|
|
7 3 s -0.26374
|
|
4.3 2.00000 -0.81764 1 4 s 0.39796 1 1 pz 0.48540 3 2 s -0.57232 3 1 py -0.26201
|
|
5 1 py 0.39905 9 1 s -0.44501 9 3 s 0.32388
|
|
5.3 2.00000 -0.63149 1 4 s 0.25751 1 1 py 0.69351 5 1 py -0.46700 7 1 s 0.70327
|
|
7 3 s -0.44722
|
|
6.3 2.00000 -0.59856 1 1 pz -0.50935 3 4 s -0.30864 3 5 s -0.34107 3 1 pz 0.64949
|
|
9 1 s -0.67581 9 3 s 0.37670
|
|
1.4 1.46931 -0.27442 1 1 px 0.76332 3 1 px 0.45504
|
|
2.4 0.06060 0.25249 1 1 px -0.63708 3 1 px 1.06565
|
|
|
|
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
|
|
=============================
|
|
|
|
0 220 20 0.96660862
|
|
0 222 00 -0.12688473
|
|
0 200 22 -0.08227768
|
|
0 220 02 -0.07144502
|
|
0 2ab ba -0.07123505
|
|
0 2ba ab -0.07123505
|
|
0 202 20 -0.06379970
|
|
0 2ab ab 0.05305530
|
|
0 2ba ba 0.05305530
|
|
|
|
Energy: -208.92727398
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
a 220 a0 0.95282851
|
|
a 200 2a 0.12752154
|
|
a a2a b0 0.11265318
|
|
a 200 a2 -0.09793543
|
|
a b2a a0 -0.08413005
|
|
a 202 a0 -0.07293087
|
|
a 022 a0 -0.06991785
|
|
a 2ba a0 0.06841469
|
|
a 220 0a -0.06719935
|
|
a 2ba 0a -0.06046451
|
|
a 2ab 0a 0.05741619
|
|
a ab0 2a -0.05080080
|
|
|
|
Energy: -208.76316640
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 45.96 8.63 37.21 0.01
|
|
REAL TIME * 53.54 SEC
|
|
DISK USED * 7.54 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
|
Number of external orbitals: 324 ( 112 59 102 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.56 sec, npass= 1 Memory used: 4.57 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92727398
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3598
|
|
Number of singly external configurations: 1672827
|
|
Number of doubly external configurations: 3411146
|
|
Total number of contracted configurations: 5087571
|
|
Total number of uncontracted configurations: 226171301
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70913611
|
|
Zeroth-order valence energy: -17.19273583
|
|
Zeroth-order total energy: -107.62629599
|
|
First-order energy: -101.30097799
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 420524 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 1.05812632 -0.01743790 -208.94471187 -0.01743790 -0.77097216 0.58D-01 0.16D+00 5.62
|
|
2 1 1 1.21387060 -0.81472175 -209.74199573 -0.79728385 0.00473948 0.51D-03 0.50D-03 7.42
|
|
3 1 1 1.20450099 -0.81387555 -209.74114953 0.00084620 -0.00103427 0.80D-05 0.46D-05 9.24
|
|
4 1 1 1.20512949 -0.81408459 -209.74135856 -0.00020903 0.00008951 0.14D-06 0.80D-07 11.07
|
|
5 1 1 1.20508058 -0.81407020 -209.74134418 0.00001439 -0.00001215 0.27D-08 0.14D-08 12.89
|
|
6 1 1 1.20508692 -0.81407212 -209.74134609 -0.00000192 0.00000135 0.55D-10 0.29D-10 14.70
|
|
7 1 1 1.20508618 -0.81407190 -209.74134587 0.00000022 -0.00000018 0.12D-11 0.59D-12 16.51
|
|
8 1 1 1.20508629 -0.81407193 -209.74134590 -0.00000003 0.00000002 0.27D-13 0.14D-13 18.32
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20508629 -0.75254604 -209.67982002
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00269952 0.00126112
|
|
Space S -0.13010208 0.05278787
|
|
Space P -0.61974444 0.15103730
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 7.4% 3.9%
|
|
P 0.3% 52.6% 4.1%
|
|
|
|
Initialization: 28.2%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 18.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00126112 gnorms= 0.05278787 gnormp= 0.15103730 gnorm= 1.20508629
|
|
ecorri= -0.00269952 ecorrs= -0.13010208 ecorrp= -0.61974444 ecorr= -0.81407193
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220220222220 0.9666086
|
|
2222220222222200 -0.1268847
|
|
22222202/\2222/\ 0.1242903
|
|
2222220200222222 -0.0822776
|
|
2222220/2/2222\\ 0.0793102
|
|
2222220220222202 -0.0714450
|
|
2222220202222220 -0.0637998
|
|
|
|
|
|
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 0.00126112 -0.00269952 0.80823148
|
|
Singles 0.05278787 -0.13010207 -0.28147765
|
|
Pairs 0.15103730 -0.61974444 -1.34082575
|
|
Total 1.20508629 -0.75254604 -0.81407193
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92727398
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.36102652
|
|
One electron energy -601.32066939
|
|
Two electron energy 230.30374754
|
|
Virial quotient -1.00181657
|
|
Correlation energy -0.81407193
|
|
!RSPT2 STATE 1.1 Energy -209.741345903373
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.80824010
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.05420688
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.617994537032
|
|
|
|
Correlation energy -0.83237786
|
|
!RSPT3 STATE 1.1 Energy -209.759651841354
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 102.87 56.91 8.63 37.21 0.01
|
|
REAL TIME * 112.37 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
|
Number of external orbitals: 324 ( 112 59 102 51 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.76316640
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4418
|
|
Number of singly external configurations: 2406816
|
|
Number of doubly external configurations: 3396469
|
|
Total number of contracted configurations: 5807703
|
|
Total number of uncontracted configurations: 387944816
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70913611
|
|
Zeroth-order valence energy: -20.80731219
|
|
Zeroth-order total energy: -111.24087235
|
|
First-order energy: -97.52229405
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 491178 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 1.05840791 -0.01752237 -208.78068877 -0.01752237 -0.71129005 0.58D-01 0.14D+00 0.75
|
|
2 1 1 1.19861890 -0.78414526 -209.54731166 -0.76662288 -0.00088759 0.16D-03 0.20D-03 3.23
|
|
3 1 1 1.20423990 -0.78672054 -209.54988694 -0.00257528 -0.00037973 0.17D-05 0.78D-06 5.71
|
|
4 1 1 1.20456502 -0.78682273 -209.54998913 -0.00010220 -0.00001403 0.34D-07 0.14D-07 8.19
|
|
5 1 1 1.20458095 -0.78682758 -209.54999398 -0.00000484 -0.00000266 0.78D-09 0.24D-09 10.66
|
|
6 1 1 1.20458268 -0.78682809 -209.54999449 -0.00000051 -0.00000018 0.32D-10 0.82D-11 13.14
|
|
7 1 1 1.20458287 -0.78682815 -209.54999455 -0.00000006 -0.00000003 0.80D-12 0.23D-12 15.59
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20458287 -0.72545329 -209.48861969
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00400244 0.00195889
|
|
Space S -0.13569501 0.05868731
|
|
Space P -0.58575583 0.14393667
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 8.8% 9.2%
|
|
P 0.3% 71.7% 3.9%
|
|
|
|
Initialization: 1.2%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 15.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00195889 gnorms= 0.05868731 gnormp= 0.14393667 gnorm= 1.20458287
|
|
ecorri= -0.00400244 ecorrs= -0.13569501 ecorrp= -0.58575583 ecorr= -0.78682815
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2202222/0 0.9528285
|
|
222222//2/2222\0 0.1300808
|
|
222222/20022222/ 0.1275215
|
|
222222/2002222/2 -0.0979355
|
|
222222/2022222/0 -0.0729308
|
|
222222/2/\22220/ 0.0715413
|
|
222222/0222222/0 -0.0699177
|
|
222222/22022220/ -0.0671996
|
|
222222/2/\2222/0 -0.0632756
|
|
222222/\2/2222/0 -0.0588208
|
|
|
|
|
|
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 0.00195889 -0.00400244 0.77814599
|
|
Singles 0.05868731 -0.13569500 -0.29435018
|
|
Pairs 0.14393667 -0.58575581 -1.27062396
|
|
Total 1.20458287 -0.72545325 -0.78682815
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.76316640
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.94126614
|
|
One electron energy -596.45212130
|
|
Two electron energy 225.62655080
|
|
Virial quotient -1.00291339
|
|
Correlation energy -0.78682815
|
|
!RSPT2 STATE 1.4 Energy -209.549994545487
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.30940550
|
|
Dipole moment /Debye 0.00000000 0.00000000 -8.41111882
|
|
|
|
!RSPT expec <1.4|H|1.4> -209.431736575258
|
|
|
|
Correlation energy -0.80534819
|
|
!RSPT3 STATE 1.4 Energy -209.568514591702
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 168.58 65.71 56.91 8.63 37.21 0.01
|
|
REAL TIME * 179.60 SEC
|
|
DISK USED * 7.54 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
|
Number of external orbitals: 324 ( 112 59 102 51 )
|
|
|
|
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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92727398
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3598
|
|
Number of singly external configurations: 1672827
|
|
Number of doubly external configurations: 3411146
|
|
Total number of contracted configurations: 5087571
|
|
Total number of uncontracted configurations: 226171301
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70913611
|
|
Zeroth-order valence energy: -10.75613196
|
|
Zeroth-order total energy: -101.18969212
|
|
First-order energy: -107.73758186
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 420524 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 1.05415641 -0.01624692 -208.94352090 -0.01624692 -0.76700297 0.54D-01 0.16D+00 0.66
|
|
2 1 1 1.21038199 -0.81054175 -209.73781572 -0.79429482 0.00431734 0.35D-03 0.46D-03 2.49
|
|
3 1 1 1.20118797 -0.80958747 -209.73686144 0.00095428 -0.00094352 0.53D-05 0.34D-05 4.31
|
|
4 1 1 1.20176128 -0.80977579 -209.73704976 -0.00018832 0.00007614 0.66D-07 0.55D-07 6.13
|
|
5 1 1 1.20172164 -0.80976410 -209.73703807 0.00001169 -0.00001009 0.12D-08 0.75D-09 7.95
|
|
6 1 1 1.20172618 -0.80976547 -209.73703944 -0.00000137 0.00000104 0.19D-10 0.15D-10 9.77
|
|
7 1 1 1.20172572 -0.80976533 -209.73703930 0.00000014 -0.00000013 0.42D-12 0.26D-12 11.58
|
|
8 1 1 1.20172578 -0.80976534 -209.73703932 -0.00000002 0.00000001 0.76D-14 0.61D-14 13.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20172578 -0.74924761 -209.67652159
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00264378 0.00120004
|
|
Space S -0.12741010 0.04987664
|
|
Space P -0.61919372 0.15064910
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 10.1% 5.6%
|
|
P 0.4% 71.9% 5.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 13.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00120004 gnorms= 0.04987664 gnormp= 0.15064910 gnorm= 1.20172578
|
|
ecorri= -0.00264378 ecorrs= -0.12741010 ecorrp= -0.61919372 ecorr= -0.80976534
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220220222220 0.9666086
|
|
2222220222222200 -0.1268847
|
|
22222202/\2222/\ 0.1242903
|
|
2222220200222222 -0.0822776
|
|
2222220/2/2222\\ 0.0793102
|
|
2222220220222202 -0.0714450
|
|
2222220202222220 -0.0637998
|
|
|
|
|
|
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 0.00120004 -0.00264378 0.80405069
|
|
Singles 0.04987664 -0.12741010 -0.27540238
|
|
Pairs 0.15064910 -0.61919372 -1.33841366
|
|
Total 1.20172578 -0.74924761 -0.80976534
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92727398
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.40687811
|
|
One electron energy -601.45655083
|
|
Two electron energy 230.44393556
|
|
Virial quotient -1.00157665
|
|
Correlation energy -0.80976534
|
|
!RSPT2 STATE 1.1 Energy -209.737039321110
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.82051036
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.08539271
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.619625109448
|
|
|
|
Correlation energy -0.83201620
|
|
!RSPT3 STATE 1.1 Energy -209.759290177156
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 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 * 220.55 51.97 65.71 56.91 8.63 37.21 0.01
|
|
REAL TIME * 233.03 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
|
Number of external orbitals: 324 ( 112 59 102 51 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.76316640
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4418
|
|
Number of singly external configurations: 2406816
|
|
Number of doubly external configurations: 3396469
|
|
Total number of contracted configurations: 5807703
|
|
Total number of uncontracted configurations: 387944816
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70913611
|
|
Zeroth-order valence energy: -14.62304108
|
|
Zeroth-order total energy: -105.05660123
|
|
First-order energy: -103.70656517
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 491178 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 1.05126892 -0.01538067 -208.77854707 -0.01538067 -0.70248385 0.51D-01 0.14D+00 0.74
|
|
2 1 1 1.18940192 -0.77247826 -209.53564466 -0.75709758 -0.00085594 0.11D-03 0.18D-03 3.22
|
|
3 1 1 1.19493115 -0.77494711 -209.53811351 -0.00246885 -0.00033346 0.89D-06 0.54D-06 5.71
|
|
4 1 1 1.19522482 -0.77503865 -209.53820505 -0.00009154 -0.00001284 0.66D-08 0.58D-08 8.19
|
|
5 1 1 1.19523728 -0.77504242 -209.53820882 -0.00000377 -0.00000200 0.10D-09 0.50D-10 10.67
|
|
6 1 1 1.19523835 -0.77504274 -209.53820914 -0.00000032 -0.00000014 0.12D-11 0.96D-12 13.15
|
|
7 1 1 1.19523843 -0.77504276 -209.53820916 -0.00000002 -0.00000002 0.27D-13 0.12D-13 15.61
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19523843 -0.71647123 -209.47963763
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00378673 0.00171110
|
|
Space S -0.12953867 0.05167669
|
|
Space P -0.58314583 0.14185064
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 8.9% 9.2%
|
|
P 0.3% 71.7% 4.0%
|
|
|
|
Initialization: 1.2%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 15.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00171110 gnorms= 0.05167669 gnormp= 0.14185064 gnorm= 1.19523843
|
|
ecorri= -0.00378673 ecorrs= -0.12953867 ecorrp= -0.58314583 ecorr= -0.77504276
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2202222/0 0.9528285
|
|
222222//2/2222\0 0.1300808
|
|
222222/20022222/ 0.1275215
|
|
222222/2002222/2 -0.0979355
|
|
222222/2022222/0 -0.0729308
|
|
222222/2/\22220/ 0.0715413
|
|
222222/0222222/0 -0.0699177
|
|
222222/22022220/ -0.0671996
|
|
222222/2/\2222/0 -0.0632756
|
|
222222/\2/2222/0 -0.0588208
|
|
|
|
|
|
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 0.00171110 -0.00378673 0.76685014
|
|
Singles 0.05167669 -0.12953867 -0.28025691
|
|
Pairs 0.14185064 -0.58314581 -1.26163599
|
|
Total 1.19523843 -0.71647120 -0.77504276
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.76316640
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.88974695
|
|
One electron energy -596.33190811
|
|
Two electron energy 225.51812300
|
|
Virial quotient -1.00310433
|
|
Correlation energy -0.77504276
|
|
!RSPT2 STATE 1.4 Energy -209.538209162264
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.31838923
|
|
Dipole moment /Debye 0.00000000 0.00000000 -8.43395170
|
|
|
|
!RSPT expec <1.4|H|1.4> -209.434958742371
|
|
|
|
Correlation energy -0.80295203
|
|
!RSPT3 STATE 1.4 Energy -209.566118430877
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 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 * 286.19 65.64 51.97 65.71 56.91 8.63 37.21 0.01
|
|
REAL TIME * 300.21 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -209.566118430877
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-209.56611843 -209.75929018 -209.56851459 -209.75965184 -208.76316640
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|