1291 lines
54 KiB
Plaintext
1291 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1196482/molpro.hZ4YzCecb0/
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Global scratch directory : /state/partition2/1196482/molpro.hZ4YzCecb0/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196482/molpro.hZ4YzCecb0/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1B1 calculation
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memory,2000,m
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file,2,pyrim_sa2cas8_avtz_b1.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 0.00000000 2.41518350
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C 0.00000000 -0.00000000 -2.60410885
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C 0.00000000 2.23272561 -1.22869402
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C 0.00000000 -2.23272561 -1.22869402
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N 0.00000000 2.26214196 1.29619742
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N 0.00000000 -2.26214196 1.29619742
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H 0.00000000 0.00000000 4.45780256
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H 0.00000000 0.00000000 -4.64120942
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H 0.00000000 4.05149341 -2.16351748
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H 0.00000000 -4.05149341 -2.16351748}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,10,0,6,0
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wf,42,1,0
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wf,42,2,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.08 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 * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1B1 calculation
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64 bit serial version DATE: 26-Jan-22 TIME: 16:03:16
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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 pyrim_sa2cas8_avtz_b1.wfu assigned. Implementation=df Size= 20.42 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.93749455 -0.21032927
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.90358670
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_HOMO = 2.20000000
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_EHOMO = -0.37562401
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_LUMO = 2.40000000
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_ELUMO = 0.10404063
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_ENERGY(1:2) = -262.85614357 -262.67806511
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.25154022
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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 = 22-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 09:39:23
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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) = 6.79589683 6.79589683
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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) = -2.24155828 -2.24155828
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_TRDMX = 0.33458079
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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 20.42 500 610 700 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 * 0.11 0.02
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REAL TIME * 0.18 SEC
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DISK USED * 31.91 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 0.000000000 2.415183500
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2 C 6.00 0.000000000 0.000000000 -2.604108850
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3 C 6.00 0.000000000 2.232725610 -1.228694020
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4 C 6.00 0.000000000 -2.232725610 -1.228694020
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5 N 7.00 0.000000000 2.262141960 1.296197420
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6 N 7.00 0.000000000 -2.262141960 1.296197420
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7 H 1.00 0.000000000 0.000000000 4.457802560
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8 H 1.00 0.000000000 0.000000000 -4.641209420
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9 H 1.00 0.000000000 4.051493410 -2.163517480
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10 H 1.00 0.000000000 -4.051493410 -2.163517480
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Bond lengths in Bohr (Angstrom)
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1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989
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( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966)
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2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728
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( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735)
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Bond angles
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1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557
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2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834
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4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949
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6- 1- 7 116.31965816 6- 4-10 116.53508949
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 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: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 209.25154022
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Eigenvalues of metric
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1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04
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2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02
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3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03
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4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-01
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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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3212.837 MB (compressed) written to integral file ( 58.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.62 SEC, REAL TIME: 15.62 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.79 SEC, REAL TIME: 8.87 SEC
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FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 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 2776.37 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 49.24 49.13 0.02
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REAL TIME * 58.17 SEC
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DISK USED * 9.51 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 16 ( 10 0 6 0 )
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Number of active orbitals: 8 ( 1 4 1 2 )
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Number of external orbitals: 344 ( 125 67 101 51 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 326 (806 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 280 (780 determinants, 3136 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2468 ( 16 closed/active, 1856 closed/virtual, 0 active/active, 596 active/virtual )
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Total number of variables: 4054
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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 42 0 -262.76710434 -262.76710434 -0.00000000 0.00002576 0.00000000 0.00000001 0.86E-08 7.14
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.38E-08)
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Final energy: -262.76710434
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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 0.99915
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2.1 2.00000 0.00000 1 1 s 1.00088
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3.1 2.00000 0.00000 3 1 s 1.00006
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4.1 2.00000 0.00000 2 1 s 0.99959
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5.1 2.00000 0.00000 1 2 s 0.42983 2 4 s -0.30321 3 2 s 0.37275 5 2 s 0.67317
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8 3 s 0.31069 9 3 s -0.31052
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6.1 2.00000 0.00000 1 2 s -0.38621 2 2 s 0.59863 3 2 s 0.52797
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7.1 2.00000 0.00000 1 2 s 0.46039 2 2 s 0.45021 3 1 pz -0.36006 5 1 pz 0.40690
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7 1 s 0.30127 8 1 s 0.25346 8 3 s -0.27918
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8.1 2.00000 0.00000 1 1 pz 0.32732 3 2 s 0.27071 3 1 py 0.50706 7 1 s 0.40326
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9 1 s 0.62511
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9.1 2.00000 0.00000 1 1 pz 0.30327 2 1 pz 0.60190 7 1 s 0.35577 8 1 s -0.67577
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10.1 2.00000 0.00000 1 1 pz 0.47826 3 1 pz 0.46153 5 1 pz -0.42126 7 1 s 0.51544
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7 3 s -0.35830 8 1 s 0.30480 9 1 s -0.44241 9 3 s 0.27847
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11.1 1.00000 0.00000 1 2 s -0.27529 5 2 s 0.47180 5 1 pz 0.42922 5 1 py 0.59993
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1.2 1.00000 0.00000 1 1 px 0.38984 3 1 px 0.39155 5 1 px 0.54694
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2.2 1.00000 0.00000 1 1 px -0.41561 2 1 px 0.54332 3 1 px 0.43564 5 1 px -0.31272
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3.2 1.00000 0.00000 1 1 px 0.75459 2 1 px 0.49483 3 1 px -0.34233 5 1 px -0.66250
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4.2 1.00000 0.00000 1 1 px -0.33136 2 1 px 0.69503 3 1 px -0.83082 5 1 px 0.68109
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1.3 2.00000 0.00000 5 1 s 0.99880
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2.3 2.00000 0.00000 3 1 s 1.00050
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3.3 2.00000 0.00000 1 1 py 0.26178 3 2 s 0.44466 5 2 s 0.78646
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4.3 2.00000 0.00000 1 1 py -0.35025 2 1 py 0.30036 3 2 s 0.67145 5 2 s -0.32367
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5 1 pz -0.31499 9 1 s 0.39086
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5.3 2.00000 0.00000 1 1 py -0.37767 2 1 py -0.40792 3 1 pz 0.57158 5 1 py 0.26182
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5 1 pz -0.51467
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6.3 2.00000 0.00000 2 1 py -0.42102 3 4 s 0.28128 3 1 py 0.70138 9 1 s 0.68565
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9 3 s -0.33521
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7.3 1.00000 0.00000 1 1 py -0.30144 5 2 s 0.26230 5 1 py 0.80068 5 1 pz 0.31878
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1.4 1.00000 0.00000 3 1 px 0.49609 5 1 px 0.72000
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2.4 1.00000 0.00000 3 1 px 0.80819 5 1 px -0.61475
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CI Coefficients of symmetry 1
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=============================
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2 2200 2 20 0.92904204
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2 2200 2 02 -0.14027218
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2 2020 2 20 -0.11647187
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2 2200 2 ab 0.10193642
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2 2200 2 ba -0.10193642
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2 2bb0 2 aa 0.09422240
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2 2aa0 2 bb 0.09422240
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2 2ba0 2 ba -0.07463767
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2 2ab0 2 ab -0.07463767
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2 a20a 2 bb 0.06107462
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2 b20b 2 aa 0.06107462
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Energy: -262.85614357
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CI Coefficients of symmetry 2
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=============================
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2 2200 b 2a -0.63643212
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2 2200 a 2b 0.63643212
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2 2200 b a2 -0.12408086
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2 2200 a b2 0.12408086
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b 22b0 2 aa -0.10879051
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a 22a0 2 bb -0.10879051
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a 22b0 2 ab 0.07946362
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b 22a0 2 ba 0.07946362
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2 2a0a b 2b 0.07154125
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2 2b0b a 2a 0.07154125
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2 2020 b 2a 0.07120629
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2 2020 a 2b -0.07120629
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a 22b0 2 20 0.06644700
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b 22a0 2 20 -0.06644700
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b 220a 2 20 0.06013810
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a 220b 2 20 -0.06013810
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Energy: -262.67806511
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -262.856143574381
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Nuclear energy 209.25154022
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|
Kinetic energy 262.62518942
|
|
One electron energy -769.69098391
|
|
Two electron energy 297.58330012
|
|
Virial ratio 2.00087941
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.93749455
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.38271739
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -262.678065111577
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.67849050
|
|
One electron energy -769.51821064
|
|
Two electron energy 297.58860531
|
|
Virial ratio 1.99999838
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.21032927
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.53456867
|
|
|
|
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> -0.937494545907 au = -2.382717387987 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.210329272433 au = -0.534568672230 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> 0.334580786298 au = 0.850363834839 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.58858 5 1 s 0.99915
|
|
2.1 2.00000 -11.30959 1 1 s 1.00088
|
|
3.1 2.00000 -11.26408 3 1 s 1.00006
|
|
4.1 2.00000 -11.24346 2 1 s 0.99959
|
|
5.1 2.00000 -1.31442 1 2 s 0.42983 2 4 s -0.30321 3 2 s 0.37275 5 2 s 0.67317
|
|
8 3 s 0.31069 9 3 s -0.31052
|
|
6.1 2.00000 -1.06615 1 2 s -0.38621 2 2 s 0.59863 3 2 s 0.52797
|
|
7.1 2.00000 -0.88563 1 2 s 0.46039 2 2 s 0.45021 3 1 pz -0.36006 5 1 pz 0.40690
|
|
7 1 s 0.30127 8 1 s 0.25346 8 3 s -0.27918
|
|
8.1 2.00000 -0.71319 1 1 pz 0.32732 3 2 s 0.27071 3 1 py 0.50706 7 1 s 0.40326
|
|
9 1 s 0.62511
|
|
9.1 2.00000 -0.64214 1 1 pz 0.30327 2 1 pz 0.60190 7 1 s 0.35577 8 1 s -0.67577
|
|
10.1 2.00000 -0.55603 1 1 pz 0.47826 3 1 pz 0.46153 5 1 pz -0.42126 7 1 s 0.51544
|
|
7 3 s -0.35830 8 1 s 0.30480 9 1 s -0.44241 9 3 s 0.27847
|
|
11.1 1.95756 -0.50246 1 2 s -0.27529 5 2 s 0.47180 5 1 pz 0.42922 5 1 py 0.59993
|
|
1.2 1.96030 -0.57603 1 1 px 0.38735 3 1 px 0.38237 5 1 px 0.56792
|
|
2.2 1.90855 -0.37133 1 1 px -0.39743 2 1 px 0.55442 3 1 px 0.44247 5 1 px -0.30494
|
|
3.2 0.11225 0.14358 1 1 px 0.70175 2 1 px 0.59767 3 1 px -0.46966 5 1 px -0.53331
|
|
4.2 0.06146 0.36259 1 1 px -0.45107 2 1 px 0.60639 3 1 px -0.76680 5 1 px 0.77445
|
|
1.3 2.00000 -15.58859 5 1 s 0.99880
|
|
2.3 2.00000 -11.26405 3 1 s 1.00050
|
|
3.3 2.00000 -1.19702 1 1 py 0.26178 3 2 s 0.44466 5 2 s 0.78646
|
|
4.3 2.00000 -0.88732 1 1 py -0.35025 2 1 py 0.30036 3 2 s 0.67145 5 2 s -0.32367
|
|
5 1 pz -0.31499 9 1 s 0.39086
|
|
5.3 2.00000 -0.69561 1 1 py -0.37767 2 1 py -0.40792 3 1 pz 0.57158 5 1 py 0.26182
|
|
5 1 pz -0.51467
|
|
6.3 2.00000 -0.57301 2 1 py -0.42102 3 4 s 0.28128 3 1 py 0.70138 9 1 s 0.68565
|
|
9 3 s -0.33521
|
|
7.3 1.53979 -0.35594 1 1 py -0.30144 5 2 s 0.26230 5 1 py 0.80068 5 1 pz 0.31878
|
|
1.4 1.88607 -0.42214 3 1 px 0.48846 5 1 px 0.72576
|
|
2.4 0.57401 0.02875 3 1 px 0.81282 5 1 px -0.60794
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2 2200 2 20 0.92653837
|
|
2 2200 2 02 -0.13803716
|
|
2 2020 2 20 -0.12589276
|
|
2 2200 2 ab 0.11144336
|
|
2 2200 2 ba -0.11144336
|
|
2 2bb0 2 aa 0.09622539
|
|
2 2aa0 2 bb 0.09622539
|
|
2 2ba0 2 ba -0.07756348
|
|
2 2ab0 2 ab -0.07756348
|
|
2 a20a 2 bb 0.06508494
|
|
2 b20b 2 aa 0.06508494
|
|
2 baab 2 20 -0.05419543
|
|
2 abba 2 20 -0.05419543
|
|
|
|
Energy: -262.85614357
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2 2200 b 2a -0.63714281
|
|
2 2200 a 2b 0.63714281
|
|
2 2200 b a2 -0.11799258
|
|
2 2200 a b2 0.11799258
|
|
b 22b0 2 aa -0.10019901
|
|
a 22a0 2 bb -0.10019901
|
|
2 2020 a 2b -0.07754874
|
|
2 2020 b 2a 0.07754874
|
|
a 22b0 2 ab 0.07444982
|
|
b 22a0 2 ba 0.07444982
|
|
b 220a 2 20 0.07017540
|
|
a 220b 2 20 -0.07017540
|
|
b 220b 2 aa 0.06522383
|
|
a 220a 2 bb 0.06522383
|
|
2 2a0a b 2b 0.06355940
|
|
2 2b0b a 2a 0.06355940
|
|
2 2aa0 b 2b 0.06136284
|
|
2 2bb0 a 2a 0.06136284
|
|
a 22b0 2 20 0.05592378
|
|
b 22a0 2 20 -0.05592378
|
|
|
|
Energy: -262.67806511
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 62.02 12.78 49.13 0.02
|
|
REAL TIME * 72.05 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 230 conf 326 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35696 conf 148792 CSFs
|
|
N-2 el internal: 22477 conf 144551 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.87 sec, npass= 1 Memory used: 6.38 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85614357
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148792
|
|
|
|
Number of internal configurations: 12105
|
|
Number of singly external configurations: 12677540
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17541037
|
|
Total number of uncontracted configurations: 2267946431
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06104308
|
|
Zeroth-order valence energy: -21.55631829
|
|
Zeroth-order total energy: -134.36582116
|
|
First-order energy: -128.49032242
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.38 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06655603 -0.01996681 -262.87611038 -0.01996681 -0.87567722 0.67D-01 0.17D+00 10.31
|
|
2 1 1 1.23592888 -0.94703833 -263.80318191 -0.92707152 0.00099265 0.18D-03 0.17D-03 35.77
|
|
3 1 1 1.23559697 -0.94780995 -263.80395352 -0.00077161 -0.00069307 0.26D-05 0.40D-06 60.08
|
|
4 1 1 1.23568205 -0.94784142 -263.80398499 -0.00003147 0.00000882 0.24D-07 0.93D-08 84.79
|
|
5 1 1 1.23568267 -0.94784167 -263.80398524 -0.00000025 -0.00000500 0.46D-09 0.68D-10 109.37
|
|
6 1 1 1.23568319 -0.94784182 -263.80398539 -0.00000015 0.00000010 0.85D-11 0.16D-11 133.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23568319 -0.87713686 -263.73328044
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00416352 0.00187164
|
|
Space S -0.16577993 0.06575504
|
|
Space P -0.70719341 0.16805651
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 5.7% 4.7%
|
|
P 0.2% 80.8% 0.7%
|
|
|
|
Initialization: 5.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 133.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00187164 gnorms= 0.06575504 gnormp= 0.16805651 gnorm= 1.23568319
|
|
ecorri= -0.00416352 ecorrs= -0.16577993 ecorrp= -0.70719341 ecorr= -0.94784182
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9265383
|
|
22222222//022222\\ 0.1666669
|
|
2222222220022222/\ 0.1576045
|
|
222222222002222202 -0.1380369
|
|
222222220202222220 -0.1258938
|
|
2222222/20/22222\\ 0.1127307
|
|
2222222/\/\2222220 0.0911920
|
|
22222222/\022222/\ -0.0589018
|
|
|
|
|
|
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 0.00187164 -0.00416352 0.93884348
|
|
Singles 0.06575504 -0.16577989 -0.35828646
|
|
Pairs 0.16805651 -0.70719339 -1.52839883
|
|
Total 1.23568319 -0.87713680 -0.94784182
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85614357
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.15543851
|
|
One electron energy -769.23293239
|
|
Two electron energy 296.17740678
|
|
Virial quotient -1.00246450
|
|
Correlation energy -0.94784182
|
|
!RSPT2 STATE 1.1 Energy -263.803985392623
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88369518
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.24598201
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.636980608600
|
|
|
|
Correlation energy -0.96486716
|
|
!RSPT3 STATE 1.1 Energy -263.821010738482
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 530.75 468.73 12.78 49.13 0.02
|
|
REAL TIME * 548.14 SEC
|
|
DISK USED * 9.51 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: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67806511
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11372
|
|
Number of singly external configurations: 12181174
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17043938
|
|
Total number of uncontracted configurations: 2223109962
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06104308
|
|
Zeroth-order valence energy: -20.93706690
|
|
Zeroth-order total energy: -133.74656976
|
|
First-order energy: -128.93149535
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163713 words, CPU-Time: 0.27 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.08401859 -0.02520558 -262.70327069 -0.02520558 -0.89689169 0.84D-01 0.17D+00 3.15
|
|
2 1 1 1.25657149 -0.97556982 -263.65363493 -0.95036425 0.00094669 0.27D-03 0.17D-03 26.96
|
|
3 1 1 1.25629971 -0.97644427 -263.65450938 -0.00087445 -0.00075072 0.42D-05 0.44D-06 48.88
|
|
4 1 1 1.25639772 -0.97648071 -263.65454582 -0.00003644 0.00000664 0.68D-07 0.12D-07 70.17
|
|
5 1 1 1.25640202 -0.97648210 -263.65454721 -0.00000138 -0.00000607 0.23D-08 0.13D-09 92.93
|
|
6 1 1 1.25640254 -0.97648224 -263.65454736 -0.00000015 0.00000008 0.89D-10 0.48D-11 114.73
|
|
7 1 1 1.25640267 -0.97648228 -263.65454739 -0.00000004 -0.00000008 0.39D-11 0.16D-12 137.00
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.25640267 -0.89956148 -263.57762659
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00507494 0.00336666
|
|
Space S -0.18975490 0.08336448
|
|
Space P -0.70473164 0.16967153
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 6.3% 5.1%
|
|
P 0.1% 85.0% 0.8%
|
|
|
|
Initialization: 0.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 137.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00336666 gnorms= 0.08336448 gnormp= 0.16967153 gnorm= 1.25640267
|
|
ecorri= -0.00507494 ecorrs= -0.18975490 ecorrp= -0.70473164 ecorr= -0.97648228
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222/2\ 0.9010559
|
|
222222/22/022222\\ -0.1735493
|
|
222222222002222/\2 0.1668666
|
|
222222/220/22222\\ 0.1129704
|
|
22222222/0/2222\2\ 0.1100880
|
|
222222220202222/2\ -0.1096709
|
|
22222222//02222\2\ 0.1062844
|
|
222222/220\2222220 -0.0992430
|
|
2222222/\/\2222/2\ 0.0929115
|
|
222222/22\02222220 0.0790897
|
|
222222/2\002222222 -0.0677299
|
|
2222222/2/02222\2\ 0.0619302
|
|
22222222//02222\\2 0.0595508
|
|
222222222/\2222/\0 0.0533881
|
|
|
|
|
|
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 0.00336666 -0.00507494 0.96546449
|
|
Singles 0.08336448 -0.18975490 -0.41196139
|
|
Pairs 0.16967153 -0.70473164 -1.52998539
|
|
Total 1.25640267 -0.89956148 -0.97648228
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67806511
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.27554050
|
|
One electron energy -769.03355499
|
|
Two electron energy 296.12746738
|
|
Virial quotient -1.00143958
|
|
Correlation energy -0.97648228
|
|
!RSPT2 STATE 1.2 Energy -263.654547393908
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.25031280
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.63619002
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.454562716949
|
|
|
|
Correlation energy -0.97559367
|
|
!RSPT3 STATE 1.2 Energy -263.653658779864
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 996.45 465.70 468.73 12.78 49.13 0.02
|
|
REAL TIME * 1019.52 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 230 conf 326 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35696 conf 148792 CSFs
|
|
N-2 el internal: 22477 conf 144551 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 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 -262.85614357
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148792
|
|
|
|
Number of internal configurations: 12105
|
|
Number of singly external configurations: 12677540
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17541037
|
|
Total number of uncontracted configurations: 2267946431
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06104308
|
|
Zeroth-order valence energy: -14.18242060
|
|
Zeroth-order total energy: -126.99192346
|
|
First-order energy: -135.86422011
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.30 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06226784 -0.01868035 -262.87482393 -0.01868035 -0.86995339 0.62D-01 0.17D+00 3.37
|
|
2 1 1 1.23093356 -0.94002977 -263.79617335 -0.92134942 0.00081495 0.14D-03 0.16D-03 26.82
|
|
3 1 1 1.23059339 -0.94073007 -263.79687365 -0.00070030 -0.00063647 0.19D-05 0.33D-06 49.49
|
|
4 1 1 1.23067289 -0.94075892 -263.79690250 -0.00002885 0.00000571 0.14D-07 0.72D-08 72.00
|
|
5 1 1 1.23067333 -0.94075910 -263.79690268 -0.00000018 -0.00000422 0.23D-09 0.45D-10 94.30
|
|
6 1 1 1.23067375 -0.94075923 -263.79690280 -0.00000012 0.00000005 0.29D-11 0.90D-12 117.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23067375 -0.87155710 -263.72770068
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00405555 0.00176356
|
|
Space S -0.16166170 0.06176483
|
|
Space P -0.70583985 0.16714536
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 6.5% 5.1%
|
|
P 0.1% 84.5% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 117.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00176356 gnorms= 0.06176483 gnormp= 0.16714536 gnorm= 1.23067375
|
|
ecorri= -0.00405555 ecorrs= -0.16166170 ecorrp= -0.70583985 ecorr= -0.94075923
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9265383
|
|
22222222//022222\\ 0.1666669
|
|
2222222220022222/\ 0.1576045
|
|
222222222002222202 -0.1380369
|
|
222222220202222220 -0.1258938
|
|
2222222/20/22222\\ 0.1127307
|
|
2222222/\/\2222220 0.0911920
|
|
22222222/\022222/\ -0.0589018
|
|
|
|
|
|
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 0.00176356 -0.00405555 0.93200405
|
|
Singles 0.06176483 -0.16166168 -0.34899544
|
|
Pairs 0.16714536 -0.70583983 -1.52376784
|
|
Total 1.23067375 -0.87155705 -0.94075923
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85614357
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.15999477
|
|
One electron energy -769.24391779
|
|
Two electron energy 296.19547477
|
|
Virial quotient -1.00242023
|
|
Correlation energy -0.94075923
|
|
!RSPT2 STATE 1.1 Energy -263.796902801306
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.89335571
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.27053501
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.640002259645
|
|
|
|
Correlation energy -0.96467429
|
|
!RSPT3 STATE 1.1 Energy -263.820817864619
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 1453.41 456.96 465.70 468.73 12.78 49.13 0.02
|
|
REAL TIME * 1481.24 SEC
|
|
DISK USED * 9.51 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: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67806511
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11372
|
|
Number of singly external configurations: 12181174
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17043938
|
|
Total number of uncontracted configurations: 2223109962
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06104308
|
|
Zeroth-order valence energy: -13.81008069
|
|
Zeroth-order total energy: -126.61958355
|
|
First-order energy: -136.05848156
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163713 words, CPU-Time: 0.27 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.07164309 -0.02149293 -262.69955804 -0.02149293 -0.88106380 0.72D-01 0.17D+00 3.12
|
|
2 1 1 1.24064060 -0.95480195 -263.63286706 -0.93330902 0.00076865 0.17D-03 0.14D-03 24.75
|
|
3 1 1 1.24020144 -0.95546753 -263.63353264 -0.00066559 -0.00062171 0.20D-05 0.29D-06 47.32
|
|
4 1 1 1.24028834 -0.95549831 -263.63356343 -0.00003078 0.00000325 0.14D-07 0.64D-08 69.68
|
|
5 1 1 1.24028925 -0.95549863 -263.63356374 -0.00000032 -0.00000399 0.25D-09 0.34D-10 91.45
|
|
6 1 1 1.24028971 -0.95549876 -263.63356388 -0.00000013 0.00000001 0.35D-11 0.81D-12 114.85
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24028971 -0.88341185 -263.56147696
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00451946 0.00248500
|
|
Space S -0.17892719 0.07122266
|
|
Space P -0.69996520 0.16658205
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 6.4% 5.2%
|
|
P 0.1% 84.4% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 114.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00248500 gnorms= 0.07122266 gnormp= 0.16658205 gnorm= 1.24028971
|
|
ecorri= -0.00451946 ecorrs= -0.17892719 ecorrp= -0.69996520 ecorr= -0.95549876
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222/2\ 0.9010559
|
|
222222/22/022222\\ -0.1735493
|
|
222222222002222/\2 0.1668666
|
|
222222/220/22222\\ 0.1129704
|
|
22222222/0/2222\2\ 0.1100880
|
|
222222220202222/2\ -0.1096709
|
|
22222222//02222\2\ 0.1062844
|
|
222222/220\2222220 -0.0992430
|
|
2222222/\/\2222/2\ 0.0929115
|
|
222222/22\02222220 0.0790897
|
|
222222/2\002222222 -0.0677299
|
|
2222222/2/02222\2\ 0.0619302
|
|
22222222//02222\\2 0.0595508
|
|
222222222/\2222/\0 0.0533881
|
|
|
|
|
|
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 0.00248500 -0.00451946 0.94572220
|
|
Singles 0.07122266 -0.17892716 -0.38705547
|
|
Pairs 0.16658205 -0.69996518 -1.51416550
|
|
Total 1.24028971 -0.88341180 -0.95549876
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67806511
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.26880580
|
|
One electron energy -769.06276053
|
|
Two electron energy 296.17765643
|
|
Virial quotient -1.00138550
|
|
Correlation energy -0.95549876
|
|
!RSPT2 STATE 1.2 Energy -263.633563876484
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.24610586
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.62549772
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.463742488928
|
|
|
|
Correlation energy -0.97446755
|
|
!RSPT3 STATE 1.2 Energy -263.652532662493
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 1894.11 440.70 456.96 465.70 468.73 12.78 49.13 0.02
|
|
REAL TIME * 1926.94 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.652532662493
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.65253266 -263.82081786 -263.65365878 -263.82101074 -262.67806511
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|