1279 lines
53 KiB
Plaintext
1279 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1196483/molpro.BFe3VB5F4E/
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Global scratch directory : /state/partition1/1196483/molpro.BFe3VB5F4E/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196483/molpro.BFe3VB5F4E/
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id : irsamc
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Nodes nprocs
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compute-12-3.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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***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation
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memory,2000,m
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file,2,pyrim_sa2cas8_avtz_3b1.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,42,2,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,2}
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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 * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation
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64 bit serial version DATE: 26-Jan-22 TIME: 16:05:51
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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_3b1.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) = -0.93891789 -0.15590202
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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) = -262.85643220 -262.69292953
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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) = 6.81084748 6.81084748
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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 = -0.00000000
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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 20.42 500 610 700 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 * 0.12 0.01
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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: 11.47 SEC, REAL TIME: 15.35 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.26 SEC, REAL TIME: 8.17 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 * 48.48 48.35 0.01
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REAL TIME * 57.21 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=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 384 (500 determinants, 1960 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: 3774
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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
|
||
|
|
1 10 42 0 -262.77468086 -262.77468086 -0.00000000 0.00002465 0.00000000 0.00000001 0.42E-07 6.98
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.45E-08)
|
||
|
|
Final energy: -262.77468086
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 5 1 s 0.99915
|
||
|
|
2.1 2.00000 0.00000 1 1 s 1.00087
|
||
|
|
3.1 2.00000 0.00000 3 1 s 0.99994
|
||
|
|
4.1 2.00000 0.00000 2 1 s 0.99946
|
||
|
|
5.1 2.00000 0.00000 1 2 s 0.43251 2 4 s -0.30238 3 2 s 0.37210 5 2 s 0.66993
|
||
|
|
8 3 s 0.31051 9 3 s -0.31047
|
||
|
|
6.1 2.00000 0.00000 1 2 s -0.39026 2 2 s 0.59886 3 2 s 0.52777
|
||
|
|
7.1 2.00000 0.00000 1 2 s 0.45801 2 2 s 0.45263 3 1 pz -0.36036 5 1 pz 0.40668
|
||
|
|
7 1 s 0.29666 8 1 s 0.25377 8 3 s -0.27869
|
||
|
|
8.1 2.00000 0.00000 1 1 pz 0.33701 3 2 s 0.26585 3 1 py 0.50170 7 1 s 0.41057
|
||
|
|
9 1 s 0.61564
|
||
|
|
9.1 2.00000 0.00000 1 1 pz 0.30318 2 1 pz 0.60346 7 1 s 0.35377 8 1 s -0.67654
|
||
|
|
10.1 2.00000 0.00000 1 1 pz 0.47585 3 1 pz 0.45816 5 1 pz -0.41180 7 1 s 0.50935
|
||
|
|
7 3 s -0.35444 8 1 s 0.30173 9 1 s -0.45453 9 3 s 0.28380
|
||
|
|
11.1 1.00000 0.00000 1 2 s -0.26731 5 2 s 0.48342 5 1 pz 0.44168 5 1 py 0.59030
|
||
|
|
1.2 1.00000 0.00000 1 1 px 0.37684 2 1 px 0.25681 3 1 px 0.40635 5 1 px 0.53569
|
||
|
|
2.2 1.00000 0.00000 1 1 px -0.43127 2 1 px 0.53495 3 1 px 0.42200 5 1 px -0.32597
|
||
|
|
3.2 1.00000 0.00000 1 1 px 0.78169 2 1 px 0.41997 5 1 px -0.72503
|
||
|
|
4.2 1.00000 0.00000 2 1 px 0.74033 3 1 px -0.85565 5 1 px 0.60683
|
||
|
|
1.3 2.00000 0.00000 5 1 s 0.99881
|
||
|
|
2.3 2.00000 0.00000 3 1 s 1.00050
|
||
|
|
3.3 2.00000 0.00000 1 1 py 0.26398 3 2 s 0.44377 5 2 s 0.78603
|
||
|
|
4.3 2.00000 0.00000 1 1 py -0.35775 2 1 py 0.30254 3 2 s 0.66835 5 2 s -0.31649
|
||
|
|
5 1 pz -0.31088 9 1 s 0.38711
|
||
|
|
5.3 2.00000 0.00000 1 1 py -0.37843 2 1 py -0.40813 3 1 pz 0.56898 5 1 py 0.27137
|
||
|
|
5 1 pz -0.50965
|
||
|
|
6.3 2.00000 0.00000 2 1 py -0.42067 3 4 s 0.28035 3 1 py 0.70002 9 1 s 0.68529
|
||
|
|
9 3 s -0.33427
|
||
|
|
7.3 1.00000 0.00000 1 1 py -0.28855 5 2 s 0.27757 5 1 py 0.79342 5 1 pz 0.32984
|
||
|
|
1.4 1.00000 0.00000 3 1 px 0.51667 5 1 px 0.70236
|
||
|
|
2.4 1.00000 0.00000 3 1 px 0.79115 5 1 px -0.64855
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2 2200 2 20 0.93333793
|
||
|
|
2 2200 2 02 -0.14491126
|
||
|
|
2 2020 2 20 -0.11122722
|
||
|
|
2 2bb0 2 aa 0.09233760
|
||
|
|
2 2aa0 2 bb 0.09233760
|
||
|
|
2 2200 2 ab 0.07462770
|
||
|
|
2 2200 2 ba -0.07462770
|
||
|
|
2 2ab0 2 ab -0.07229866
|
||
|
|
2 2ba0 2 ba -0.07229866
|
||
|
|
2 b20b 2 aa 0.05825849
|
||
|
|
2 a20a 2 bb 0.05825849
|
||
|
|
2 2002 2 20 -0.05570239
|
||
|
|
|
||
|
|
Energy: -262.85643220
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2 2200 a 2a 0.89648022
|
||
|
|
a 22a0 2 20 0.18827681
|
||
|
|
2 2200 a a2 0.14189654
|
||
|
|
a 22b0 2 aa 0.12551894
|
||
|
|
a 22a0 2 ba -0.12377059
|
||
|
|
a 220a 2 20 -0.11288531
|
||
|
|
2 2a0a a 2b -0.10090708
|
||
|
|
2 2020 a 2a -0.09724968
|
||
|
|
2 2b0a a 2a 0.06874811
|
||
|
|
2 2002 a 2a -0.06202751
|
||
|
|
2 2aa0 a 2b -0.05193115
|
||
|
|
2 0220 a 2a -0.05142936
|
||
|
|
|
||
|
|
Energy: -262.69292952
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -262.856432197344
|
||
|
|
Nuclear energy 209.25154022
|
||
|
|
Kinetic energy 262.63365910
|
||
|
|
One electron energy -769.68765345
|
||
|
|
Two electron energy 297.57968103
|
||
|
|
Virial ratio 2.00084823
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.93891790
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.38633496
|
||
|
|
|
||
|
|
Results for state 1.2
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.2 Energy -262.692929524614
|
||
|
|
Nuclear energy 209.25154022
|
||
|
|
Kinetic energy 262.66228600
|
||
|
|
One electron energy -769.53581171
|
||
|
|
Two electron energy 297.59134197
|
||
|
|
Virial ratio 2.00011667
|
||
|
|
|
||
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.15590200
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.39623740
|
||
|
|
|
||
|
|
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> -0.938917902790 au = -2.386334963372 Debye
|
||
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.155901998361 au = -0.396237400994 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -15.59131 5 1 s 0.99915
|
||
|
|
2.1 2.00000 -11.30701 1 1 s 1.00087
|
||
|
|
3.1 2.00000 -11.26218 3 1 s 0.99994
|
||
|
|
4.1 2.00000 -11.24287 2 1 s 0.99946
|
||
|
|
5.1 2.00000 -1.31473 1 2 s 0.43251 2 4 s -0.30238 3 2 s 0.37210 5 2 s 0.66993
|
||
|
|
8 3 s 0.31051 9 3 s -0.31047
|
||
|
|
6.1 2.00000 -1.06529 1 2 s -0.39026 2 2 s 0.59886 3 2 s 0.52777
|
||
|
|
7.1 2.00000 -0.88575 1 2 s 0.45801 2 2 s 0.45263 3 1 pz -0.36036 5 1 pz 0.40668
|
||
|
|
7 1 s 0.29666 8 1 s 0.25377 8 3 s -0.27869
|
||
|
|
8.1 2.00000 -0.71428 1 1 pz 0.33701 3 2 s 0.26585 3 1 py 0.50170 7 1 s 0.41057
|
||
|
|
9 1 s 0.61564
|
||
|
|
9.1 2.00000 -0.64092 1 1 pz 0.30318 2 1 pz 0.60346 7 1 s 0.35377 8 1 s -0.67654
|
||
|
|
10.1 2.00000 -0.55748 1 1 pz 0.47585 3 1 pz 0.45816 5 1 pz -0.41180 7 1 s 0.50935
|
||
|
|
7 3 s -0.35444 8 1 s 0.30173 9 1 s -0.45453 9 3 s 0.28380
|
||
|
|
11.1 1.94724 -0.49910 1 2 s -0.26731 5 2 s 0.48342 5 1 pz 0.44168 5 1 py 0.59030
|
||
|
|
1.2 1.96170 -0.57619 1 1 px 0.38646 3 1 px 0.38465 5 1 px 0.56593
|
||
|
|
2.2 1.90952 -0.37045 1 1 px -0.40140 2 1 px 0.55253 3 1 px 0.44116 5 1 px -0.30414
|
||
|
|
3.2 0.11840 0.14100 1 1 px 0.70431 2 1 px 0.59567 3 1 px -0.46184 5 1 px -0.53075
|
||
|
|
4.2 0.06618 0.36135 1 1 px -0.43244 2 1 px 0.60593 3 1 px -0.76260 5 1 px 0.76985
|
||
|
|
1.3 2.00000 -15.59132 5 1 s 0.99881
|
||
|
|
2.3 2.00000 -11.26215 3 1 s 1.00050
|
||
|
|
3.3 2.00000 -1.19752 1 1 py 0.26398 3 2 s 0.44377 5 2 s 0.78603
|
||
|
|
4.3 2.00000 -0.88687 1 1 py -0.35775 2 1 py 0.30254 3 2 s 0.66835 5 2 s -0.31649
|
||
|
|
5 1 pz -0.31088 9 1 s 0.38711
|
||
|
|
5.3 2.00000 -0.69592 1 1 py -0.37843 2 1 py -0.40813 3 1 pz 0.56898 5 1 py 0.27137
|
||
|
|
5 1 pz -0.50965
|
||
|
|
6.3 2.00000 -0.57203 2 1 py -0.42067 3 4 s 0.28035 3 1 py 0.70002 9 1 s 0.68529
|
||
|
|
9 3 s -0.33427
|
||
|
|
7.3 1.54935 -0.35885 1 1 py -0.28855 5 2 s 0.27757 5 1 py 0.79342 5 1 pz 0.32984
|
||
|
|
1.4 1.89868 -0.42324 3 1 px 0.49609 5 1 px 0.71885
|
||
|
|
2.4 0.54893 0.03389 3 1 px 0.80421 5 1 px -0.63022
|
||
|
|
|
||
|
|
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 0.92825451
|
||
|
|
2 2200 2 02 -0.14013861
|
||
|
|
2 2020 2 20 -0.12691961
|
||
|
|
2 2200 2 ba -0.10180812
|
||
|
|
2 2200 2 ab 0.10180812
|
||
|
|
2 2bb0 2 aa 0.09617339
|
||
|
|
2 2aa0 2 bb 0.09617339
|
||
|
|
2 2ab0 2 ab -0.07706140
|
||
|
|
2 2ba0 2 ba -0.07706140
|
||
|
|
2 a20a 2 bb 0.06502137
|
||
|
|
2 b20b 2 aa 0.06502137
|
||
|
|
2 abba 2 20 -0.05420144
|
||
|
|
2 baab 2 20 -0.05420144
|
||
|
|
|
||
|
|
Energy: -262.85643220
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2 2200 a 2a 0.89908910
|
||
|
|
a 220a 2 20 -0.15685533
|
||
|
|
a 22a0 2 20 0.15070838
|
||
|
|
2 2200 a a2 0.11879178
|
||
|
|
a 22a0 2 ba -0.11499810
|
||
|
|
a 22b0 2 aa 0.11360472
|
||
|
|
2 2020 a 2a -0.11157589
|
||
|
|
2 2a0a a 2b -0.08608919
|
||
|
|
2 2aa0 a 2b -0.08046452
|
||
|
|
a 220a 2 ba 0.07298124
|
||
|
|
a 220b 2 aa -0.06429474
|
||
|
|
2 2ba0 a 2a 0.06284746
|
||
|
|
2 abba a 2a -0.05540267
|
||
|
|
2 2b0a a 2a 0.05425767
|
||
|
|
2 2aa0 a b2 -0.05263287
|
||
|
|
2 a2b0 a 2a 0.05109114
|
||
|
|
2 22ba a a0 -0.05007339
|
||
|
|
|
||
|
|
Energy: -262.69292952
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 60.89 12.41 48.35 0.01
|
||
|
|
REAL TIME * 70.73 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: 4.84 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 -262.85643220
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-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= 0.52D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 209.25154022
|
||
|
|
Core energy: -322.06129756
|
||
|
|
Zeroth-order valence energy: -21.55735158
|
||
|
|
Zeroth-order total energy: -134.36710893
|
||
|
|
First-order energy: -128.48932327
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.29 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 1.06664747 -0.01999424 -262.87642644 -0.01999424 -0.87528937 0.67D-01 0.17D+00 9.77
|
||
|
|
2 1 1 1.23571726 -0.94634604 -263.80277823 -0.92635180 0.00111572 0.18D-03 0.18D-03 30.45
|
||
|
|
3 1 1 1.23537421 -0.94713451 -263.80356670 -0.00078847 -0.00069802 0.26D-05 0.43D-06 51.13
|
||
|
|
4 1 1 1.23546625 -0.94716814 -263.80360033 -0.00003363 0.00001097 0.25D-07 0.96D-08 71.78
|
||
|
|
5 1 1 1.23546621 -0.94716819 -263.80360039 -0.00000005 -0.00000501 0.47D-09 0.75D-10 92.44
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
5 1 1 1.23546621 -0.87652833 -263.73296052
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00413282 0.00185382
|
||
|
|
Space S -0.16577534 0.06573320
|
||
|
|
Space P -0.70662016 0.16787918
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.6%
|
||
|
|
S 6.6% 5.0%
|
||
|
|
P 0.2% 77.0% 0.8%
|
||
|
|
|
||
|
|
Initialization: 7.9%
|
||
|
|
Other: 1.0%
|
||
|
|
|
||
|
|
Total CPU: 92.4 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00185382 gnorms= 0.06573320 gnormp= 0.16787918 gnorm= 1.23546621
|
||
|
|
ecorri= -0.00413282 ecorrs= -0.16577534 ecorrp= -0.70662016 ecorr= -0.94716819
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222222002222220 0.9282545
|
||
|
|
22222222//022222\\ 0.1665769
|
||
|
|
2222222220022222/\ 0.1439782
|
||
|
|
222222222002222202 -0.1401383
|
||
|
|
222222220202222220 -0.1269207
|
||
|
|
2222222/20/22222\\ 0.1126206
|
||
|
|
2222222/\/\2222220 0.0911281
|
||
|
|
22222222/\022222/\ -0.0579497
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00185382 -0.00413281 0.93823658
|
||
|
|
Singles 0.06573320 -0.16577544 -0.35827063
|
||
|
|
Pairs 0.16787918 -0.70662022 -1.52713414
|
||
|
|
Total 1.23546621 -0.87652847 -0.94716819
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -262.85643220
|
||
|
|
Nuclear energy 209.25154022
|
||
|
|
Kinetic energy 263.15919919
|
||
|
|
One electron energy -769.23127552
|
||
|
|
Two electron energy 296.17613491
|
||
|
|
Virial quotient -1.00244871
|
||
|
|
Correlation energy -0.94716819
|
||
|
|
!RSPT2 STATE 1.1 Energy -263.803600385601
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88141087
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.24017625
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -263.637089634366
|
||
|
|
|
||
|
|
Correlation energy -0.96447640
|
||
|
|
!RSPT3 STATE 1.1 Energy -263.820908592856
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 468.53 407.64 12.41 48.35 0.01
|
||
|
|
REAL TIME * 483.59 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 Triplet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 176 conf 384 CSFs
|
||
|
|
N elec internal: 20073 conf 72657 CSFs
|
||
|
|
N-1 el internal: 33431 conf 257581 CSFs
|
||
|
|
N-2 el internal: 18023 conf 273004 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: 16
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -262.69292952
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.86D-02
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 257581
|
||
|
|
|
||
|
|
Number of internal configurations: 18060
|
||
|
|
Number of singly external configurations: 21732511
|
||
|
|
Number of doubly external configurations: 4851392
|
||
|
|
Total number of contracted configurations: 26601963
|
||
|
|
Total number of uncontracted configurations: 4285084915
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.51D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 209.25154022
|
||
|
|
Core energy: -322.06129756
|
||
|
|
Zeroth-order valence energy: -20.91912112
|
||
|
|
Zeroth-order total energy: -133.72887846
|
||
|
|
First-order energy: -128.96405107
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:10260839 words, CPU-Time: 0.40 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.08457284 -0.02537185 -262.71830138 -0.02537185 -0.89676584 0.85D-01 0.17D+00 4.41
|
||
|
|
2 1 1 1.25652050 -0.97477855 -263.66770808 -0.94940670 0.00124889 0.29D-03 0.17D-03 39.48
|
||
|
|
3 1 1 1.25618309 -0.97563637 -263.66856590 -0.00085782 -0.00074728 0.42D-05 0.45D-06 74.53
|
||
|
|
4 1 1 1.25628718 -0.97567462 -263.66860415 -0.00003825 0.00000921 0.76D-07 0.11D-07 109.60
|
||
|
|
5 1 1 1.25629101 -0.97567586 -263.66860539 -0.00000124 -0.00000601 0.23D-08 0.13D-09 144.56
|
||
|
|
6 1 1 1.25629158 -0.97567603 -263.66860556 -0.00000017 0.00000012 0.10D-09 0.47D-11 179.52
|
||
|
|
7 1 1 1.25629171 -0.97567607 -263.66860559 -0.00000004 -0.00000008 0.40D-11 0.16D-12 214.55
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.25629171 -0.89878855 -263.59171808
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00477206 0.00319284
|
||
|
|
Space S -0.19035829 0.08366644
|
||
|
|
Space P -0.70365821 0.16943242
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.1%
|
||
|
|
S 5.7% 7.3%
|
||
|
|
P 0.1% 84.1% 0.5%
|
||
|
|
|
||
|
|
Initialization: 0.4%
|
||
|
|
Other: 0.9%
|
||
|
|
|
||
|
|
Total CPU: 214.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00319284 gnorms= 0.08366644 gnormp= 0.16943242 gnorm= 1.25629171
|
||
|
|
ecorri= -0.00477206 ecorrs= -0.19035829 ecorrp= -0.70365821 ecorr= -0.97567607
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222222002222/2/ 0.8990890
|
||
|
|
222222/220/2222220 -0.1568553
|
||
|
|
222222/22/02222220 0.1507090
|
||
|
|
222222/22/022222\/ -0.1463618
|
||
|
|
222222222002222//2 0.1187915
|
||
|
|
222222220202222/2/ -0.1115758
|
||
|
|
22222222/0/2222/2\ -0.0994072
|
||
|
|
22222222//02222/2\ -0.0929128
|
||
|
|
222222/220/22222\/ 0.0926459
|
||
|
|
2222222/\/\2222/2/ 0.0918308
|
||
|
|
222222/22\022222// 0.0697870
|
||
|
|
22222222//02222/\2 -0.0607753
|
||
|
|
2222222/2/02222/2\ -0.0544637
|
||
|
|
222222222/\2222//0 0.0538046
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00319284 -0.00477206 0.96531549
|
||
|
|
Singles 0.08366644 -0.19035828 -0.41328524
|
||
|
|
Pairs 0.16943242 -0.70365821 -1.52770631
|
||
|
|
Total 1.25629171 -0.89878855 -0.97567607
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -262.69292952
|
||
|
|
Nuclear energy 209.25154022
|
||
|
|
Kinetic energy 263.26713266
|
||
|
|
One electron energy -769.05662257
|
||
|
|
Two electron energy 296.13647676
|
||
|
|
Virial quotient -1.00152496
|
||
|
|
Correlation energy -0.97567607
|
||
|
|
!RSPT2 STATE 1.2 Energy -263.668605591379
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.20033136
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.50915817
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -263.468431561178
|
||
|
|
|
||
|
|
Correlation energy -0.97425679
|
||
|
|
!RSPT3 STATE 1.2 Energy -263.667186311239
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 1175.79 707.26 407.64 12.41 48.35 0.01
|
||
|
|
REAL TIME * 1198.66 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 -262.85643220
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-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= 0.52D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 209.25154022
|
||
|
|
Core energy: -322.06129756
|
||
|
|
Zeroth-order valence energy: -14.18249391
|
||
|
|
Zeroth-order total energy: -126.99225125
|
||
|
|
First-order energy: -135.86418095
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.29 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 1.06235327 -0.01870598 -262.87513818 -0.01870598 -0.86958549 0.62D-01 0.17D+00 3.12
|
||
|
|
2 1 1 1.23073164 -0.93936991 -263.79580211 -0.92066393 0.00093777 0.14D-03 0.16D-03 23.77
|
||
|
|
3 1 1 1.23038092 -0.94008471 -263.79651691 -0.00071480 -0.00063995 0.20D-05 0.35D-06 44.48
|
||
|
|
4 1 1 1.23046695 -0.94011554 -263.79654774 -0.00003083 0.00000758 0.14D-07 0.73D-08 65.15
|
||
|
|
5 1 1 1.23046683 -0.94011555 -263.79654775 -0.00000001 -0.00000420 0.22D-09 0.47D-10 85.79
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
5 1 1 1.23046683 -0.87097551 -263.72740770
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00402630 0.00174736
|
||
|
|
Space S -0.16167011 0.06174541
|
||
|
|
Space P -0.70527909 0.16697406
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.7%
|
||
|
|
S 7.1% 5.4%
|
||
|
|
P 0.2% 82.9% 0.8%
|
||
|
|
|
||
|
|
Initialization: 0.8%
|
||
|
|
Other: 1.1%
|
||
|
|
|
||
|
|
Total CPU: 85.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00174736 gnorms= 0.06174541 gnormp= 0.16697406 gnorm= 1.23046683
|
||
|
|
ecorri= -0.00402630 ecorrs= -0.16167011 ecorrp= -0.70527909 ecorr= -0.94011555
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222222002222220 0.9282545
|
||
|
|
22222222//022222\\ 0.1665769
|
||
|
|
2222222220022222/\ 0.1439782
|
||
|
|
222222222002222202 -0.1401383
|
||
|
|
222222220202222220 -0.1269207
|
||
|
|
2222222/20/22222\\ 0.1126206
|
||
|
|
2222222/\/\2222220 0.0911281
|
||
|
|
22222222/\022222/\ -0.0579497
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00174736 -0.00402629 0.93142381
|
||
|
|
Singles 0.06174541 -0.16167016 -0.34900777
|
||
|
|
Pairs 0.16697406 -0.70527913 -1.52253159
|
||
|
|
Total 1.23046683 -0.87097558 -0.94011555
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -262.85643220
|
||
|
|
Nuclear energy 209.25154022
|
||
|
|
Kinetic energy 263.16398460
|
||
|
|
One electron energy -769.24138986
|
||
|
|
Two electron energy 296.19330189
|
||
|
|
Virial quotient -1.00240368
|
||
|
|
Correlation energy -0.94011555
|
||
|
|
!RSPT2 STATE 1.1 Energy -263.796547750783
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.89132411
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.26537154
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -263.640085877843
|
||
|
|
|
||
|
|
Correlation energy -0.96426024
|
||
|
|
!RSPT3 STATE 1.1 Energy -263.820692433585
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 1577.34 401.55 707.26 407.64 12.41 48.35 0.01
|
||
|
|
REAL TIME * 1604.13 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 Triplet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 176 conf 384 CSFs
|
||
|
|
N elec internal: 20073 conf 72657 CSFs
|
||
|
|
N-1 el internal: 33431 conf 257581 CSFs
|
||
|
|
N-2 el internal: 18023 conf 273004 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: 16
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -262.69292952
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.86D-02
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 257581
|
||
|
|
|
||
|
|
Number of internal configurations: 18060
|
||
|
|
Number of singly external configurations: 21732511
|
||
|
|
Number of doubly external configurations: 4851392
|
||
|
|
Total number of contracted configurations: 26601963
|
||
|
|
Total number of uncontracted configurations: 4285084915
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.51D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 209.25154022
|
||
|
|
Core energy: -322.06129756
|
||
|
|
Zeroth-order valence energy: -13.79481607
|
||
|
|
Zeroth-order total energy: -126.60457342
|
||
|
|
First-order energy: -136.08835611
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage:10260839 words, CPU-Time: 0.40 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.07214709 -0.02164413 -262.71457365 -0.02164413 -0.88094472 0.72D-01 0.17D+00 4.39
|
||
|
|
2 1 1 1.24064914 -0.95410121 -263.64703074 -0.93245709 0.00103980 0.18D-03 0.14D-03 39.47
|
||
|
|
3 1 1 1.24014098 -0.95474578 -263.64767530 -0.00064456 -0.00061653 0.20D-05 0.29D-06 74.57
|
||
|
|
4 1 1 1.24023211 -0.95477774 -263.64770727 -0.00003197 0.00000531 0.14D-07 0.61D-08 109.67
|
||
|
|
5 1 1 1.24023259 -0.95477793 -263.64770746 -0.00000019 -0.00000390 0.24D-09 0.32D-10 144.66
|
||
|
|
6 1 1 1.24023306 -0.95477807 -263.64770759 -0.00000014 0.00000003 0.32D-11 0.75D-12 179.62
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.24023306 -0.88270815 -263.57563768
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00425643 0.00235390
|
||
|
|
Space S -0.17952506 0.07151270
|
||
|
|
Space P -0.69892666 0.16636646
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.3%
|
||
|
|
S 5.8% 7.3%
|
||
|
|
P 0.1% 83.7% 0.5%
|
||
|
|
|
||
|
|
Initialization: 0.4%
|
||
|
|
Other: 0.9%
|
||
|
|
|
||
|
|
Total CPU: 179.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00235390 gnorms= 0.07151270 gnormp= 0.16636646 gnorm= 1.24023306
|
||
|
|
ecorri= -0.00425643 ecorrs= -0.17952506 ecorrp= -0.69892666 ecorr= -0.95477807
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222222002222/2/ 0.8990890
|
||
|
|
222222/220/2222220 -0.1568553
|
||
|
|
222222/22/02222220 0.1507090
|
||
|
|
222222/22/022222\/ -0.1463618
|
||
|
|
222222222002222//2 0.1187915
|
||
|
|
222222220202222/2/ -0.1115758
|
||
|
|
22222222/0/2222/2\ -0.0994072
|
||
|
|
22222222//02222/2\ -0.0929128
|
||
|
|
222222/220/22222\/ 0.0926459
|
||
|
|
2222222/\/\2222/2/ 0.0918308
|
||
|
|
222222/22\022222// 0.0697870
|
||
|
|
22222222//02222/\2 -0.0607753
|
||
|
|
2222222/2/02222/2\ -0.0544637
|
||
|
|
222222222/\2222//0 0.0538046
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00235390 -0.00425643 0.94557011
|
||
|
|
Singles 0.07151270 -0.17952503 -0.38836523
|
||
|
|
Pairs 0.16636646 -0.69892664 -1.51198295
|
||
|
|
Total 1.24023306 -0.88270810 -0.95477807
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -262.69292952
|
||
|
|
Nuclear energy 209.25154022
|
||
|
|
Kinetic energy 263.25907020
|
||
|
|
One electron energy -769.08367736
|
||
|
|
Two electron energy 296.18442955
|
||
|
|
Virial quotient -1.00147625
|
||
|
|
Correlation energy -0.95477807
|
||
|
|
!RSPT2 STATE 1.2 Energy -263.647707593272
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.19527836
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.49631558
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -263.477650810452
|
||
|
|
|
||
|
|
Correlation energy -0.97323726
|
||
|
|
!RSPT3 STATE 1.2 Energy -263.666166788301
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 2249.18 671.84 401.55 707.26 407.64 12.41 48.35 0.01
|
||
|
|
REAL TIME * 2282.53 SEC
|
||
|
|
DISK USED * 9.51 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -263.666166788301
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-263.66616679 -263.82069243 -263.66718631 -263.82090859 -262.69292952
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|