1310 lines
58 KiB
Plaintext
1310 lines
58 KiB
Plaintext
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Working directory : /state/partition2/1196750/molpro.uNHBAgIHbe/
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Global scratch directory : /state/partition2/1196750/molpro.uNHBAgIHbe/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196750/molpro.uNHBAgIHbe/
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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(6,9)/aug-cc-pVTZ 1A1,2A1 calculation adding 3 3px
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memory,2000,m
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file,2,pyrim_sa2cas9_avtz_a1.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,11,6,7,3
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closed,11,0,7,0
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wf,42,1,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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(6,9)/aug-cc-pVTZ 1A1,2A1 calculation adding 3 3px
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64 bit serial version DATE: 27-Jan-22 TIME: 22:44:37
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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_sa2cas9_avtz_a1.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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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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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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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 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) = -0.94627099 -1.42738418
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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) = -262.86588506 -262.58338446
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -262.72463476
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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) = 1.53804655 1.53804655
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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 = 0.92713390
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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 0.02
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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: 11.75 SEC, REAL TIME: 16.12 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 7.20 SEC, REAL TIME: 9.55 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 * 51.40 51.28 0.02
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REAL TIME * 61.24 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: 18 ( 11 0 7 0 )
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Number of active orbitals: 9 ( 0 6 0 3 )
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Number of external orbitals: 341 ( 125 65 101 50 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 1292 (3560 determinants, 7056 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 0.50000
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Number of orbital rotations: 2622 ( 0 closed/active, 2082 closed/virtual, 0 active/active, 540 active/virtual )
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Total number of variables: 9742
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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 24 38 0 -262.72463476 -262.72463476 -0.00000000 0.00002900 0.00000001 0.00000001 0.52E-06 8.45
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.12E-07)
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Final energy: -262.72463476
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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 0.99912
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2.1 2.00000 0.00000 3 1 s 1.00066
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3.1 2.00000 0.00000 1 1 s 1.00081
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4.1 2.00000 0.00000 2 1 s 1.00011
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5.1 2.00000 0.00000 1 2 s 0.41228 2 4 s -0.31354 3 2 s 0.40914 5 2 s 0.64763
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8 3 s 0.30234 9 3 s -0.31388
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6.1 2.00000 0.00000 1 2 s -0.37340 2 2 s 0.61797 3 2 s 0.49708 5 2 s -0.26339
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7.1 2.00000 0.00000 1 2 s 0.49688 2 2 s 0.40618 3 2 s -0.28252 3 1 pz -0.33329
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5 1 pz 0.36424 7 1 s 0.28316 8 3 s -0.25889
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8.1 2.00000 0.00000 1 1 pz 0.30663 2 1 pz -0.27569 3 1 py 0.49159 7 1 s 0.33029
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9 1 s 0.55125
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9.1 2.00000 0.00000 1 1 pz 0.25242 2 1 pz 0.55194 3 2 s 0.31089 5 2 s -0.29784
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7 1 s 0.34949 8 1 s -0.66254
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10.1 2.00000 0.00000 1 1 pz 0.52565 3 1 pz 0.30729 3 1 py -0.27669 5 1 py 0.46228
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7 1 s 0.45784 7 3 s -0.31192 9 1 s -0.48435 9 3 s 0.33234
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11.1 2.00000 0.00000 2 1 pz 0.27570 3 1 pz -0.37804 5 2 s 0.37742 5 1 pz 0.58117
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5 1 py 0.36527 7 1 s -0.36903 8 1 s -0.27510
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1.2 1.00000 0.00000 1 1 px 0.42455 3 1 px 0.34976 5 1 px 0.58182
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2.2 1.00000 0.00000 2 1 px 0.66087 3 1 px 0.39932 5 1 px -0.26971
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3.2 1.00000 0.00000 1 1 px 0.68512 1 4 px 0.41683 2 4 px 0.42142 3 1 px -0.33190
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5 1 px -0.45981 5 4 px -0.32649
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4.2 1.00000 0.00000 2 1 px 0.77560 3 1 px -0.74242 5 1 px 0.65904
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5.2 1.00000 0.00000 1 1 px -0.68012 1 3 px 0.49300 1 4 px 0.79419 2 1 px -0.33233
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2 4 px 0.93079 5 1 px 0.58673 5 3 px -0.36013 5 4 px -0.56363
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6.2 1.00000 0.00000 1 1 px -0.75593 1 3 px 0.26905 2 1 px 0.35614 3 1 px -0.48480
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5 1 px -0.78042 5 3 px 0.93956 5 4 px 0.40847
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1.3 2.00000 0.00000 5 1 s 0.99877
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2.3 2.00000 0.00000 3 1 s 1.00053
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3.3 2.00000 0.00000 1 1 py 0.25438 3 2 s 0.47896 5 2 s 0.76417
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4.3 2.00000 0.00000 1 1 py -0.32763 2 1 py 0.33498 3 2 s 0.66921 5 2 s -0.35184
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5 1 pz -0.25469 9 1 s 0.40142
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5.3 2.00000 0.00000 1 1 py -0.40949 2 1 py -0.41126 3 1 pz 0.55490 5 1 py 0.30646
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5 1 pz -0.49413
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6.3 2.00000 0.00000 2 1 py -0.34779 3 4 s 0.28104 3 1 py 0.66440 5 1 pz 0.32299
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9 1 s 0.65505 9 3 s -0.33802
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7.3 2.00000 0.00000 1 1 py -0.30421 2 1 py 0.28498 5 2 s 0.25692 5 1 py 0.75980
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5 1 pz 0.27632 9 1 s -0.30129
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1.4 1.00000 0.00000 3 1 px 0.55135 5 1 px 0.66595
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2.4 1.00000 0.00000 3 1 px 0.80007 5 1 px -0.77003
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3.4 1.00000 0.00000 1 2 d2- 0.32959 3 1 px -0.25963 5 1 px -1.13163 5 3 px 0.76056
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CI Coefficients of symmetry 1
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=============================
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220000 200 0.90830800 0.22554448
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2ba000 200 0.16800822 -0.62524537
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2ab000 200 -0.16800822 0.62524537
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220000 ab0 -0.03925858 -0.12538358
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220000 ba0 0.03925858 0.12538358
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220000 020 -0.12480243 0.01124411
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2ba000 ab0 -0.01866312 -0.08512687
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2ab000 ba0 -0.01866312 -0.08512687
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2bb000 aa0 0.07876342 0.06299382
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2aa000 bb0 0.07876342 0.06299382
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2ab000 020 0.02752237 -0.07741698
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2ba000 020 -0.02752237 0.07741698
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20ab00 200 -0.04580250 0.07561608
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20ba00 200 0.04580250 -0.07561608
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200200 200 -0.06345562 -0.04493572
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2a0b00 200 -0.06042275 -0.02237802
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2b0a00 200 0.06042275 0.02237802
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2ba000 ba0 -0.06010031 0.02213305
|
|
2ab000 ab0 -0.06010031 0.02213305
|
|
200000 220 -0.05748135 -0.04618676
|
|
202000 200 -0.05635932 0.04045621
|
|
022000 200 -0.05107486 -0.05163835
|
|
|
|
Energy: -262.86588506 -262.58338446
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.865885064329
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.67322089
|
|
One electron energy -769.99788040
|
|
Two electron energy 297.88045511
|
|
Virial ratio 2.00073347
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.94627099
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.40502343
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -262.583384456702
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.72129227
|
|
One electron energy -768.31657122
|
|
Two electron energy 296.48164654
|
|
Virial ratio 1.99947508
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.42738403
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.62781069
|
|
|
|
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> -0.946270991552 au = -2.405023426708 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> -1.427384026517 au = -3.627810694116 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> 0.927133869947 au = 2.356384901179 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.56987 5 1 s 0.99912
|
|
2.1 2.00000 -11.30796 3 1 s 1.00066
|
|
3.1 2.00000 -11.29866 1 1 s 1.00081
|
|
4.1 2.00000 -11.27309 2 1 s 1.00011
|
|
5.1 2.00000 -1.31683 1 2 s 0.41228 2 4 s -0.31354 3 2 s 0.40914 5 2 s 0.64763
|
|
8 3 s 0.30234 9 3 s -0.31388
|
|
6.1 2.00000 -1.08829 1 2 s -0.37340 2 2 s 0.61797 3 2 s 0.49708 5 2 s -0.26339
|
|
7.1 2.00000 -0.89728 1 2 s 0.49688 2 2 s 0.40618 3 2 s -0.28252 3 1 pz -0.33329
|
|
5 1 pz 0.36424 7 1 s 0.28316 8 3 s -0.25889
|
|
8.1 2.00000 -0.74720 1 1 pz 0.30663 2 1 pz -0.27569 3 1 py 0.49159 7 1 s 0.33029
|
|
9 1 s 0.55125
|
|
9.1 2.00000 -0.66621 1 1 pz 0.25242 2 1 pz 0.55194 3 2 s 0.31089 5 2 s -0.29784
|
|
7 1 s 0.34949 8 1 s -0.66254
|
|
10.1 2.00000 -0.58873 1 1 pz 0.52565 3 1 pz 0.30729 3 1 py -0.27669 5 1 py 0.46228
|
|
7 1 s 0.45784 7 3 s -0.31192 9 1 s -0.48435 9 3 s 0.33234
|
|
11.1 2.00000 -0.47739 2 1 pz 0.27570 3 1 pz -0.37804 5 2 s 0.37742 5 1 pz 0.58117
|
|
5 1 py 0.36527 7 1 s -0.36903 8 1 s -0.27510
|
|
1.2 1.93048 -0.56233 1 1 px 0.35847 3 1 px 0.40675 5 1 px 0.53909
|
|
2.2 1.46795 -0.32094 1 1 px -0.38093 2 1 px 0.59017 3 1 px 0.38016 5 1 px -0.30994
|
|
3.2 0.50335 0.04341 1 1 px 0.53881 1 4 px 0.48763 2 1 px 0.29111 2 4 px 0.51136
|
|
3 1 px -0.42034 5 1 px -0.32226 5 4 px -0.37529
|
|
4.2 0.03254 0.22936 1 1 px -0.58320 1 3 px 0.48983 1 4 px 0.75300 2 1 px -0.72542
|
|
2 4 px 0.87380 5 4 px -0.51240
|
|
5.2 0.05412 0.37856 1 1 px -0.67977 2 1 px 0.45655 3 1 px -0.76167 5 1 px 0.77860
|
|
6.2 0.00586 0.65552 1 1 px -0.61797 1 4 px -0.28162 2 1 px 0.31914 3 1 px -0.35387
|
|
5 1 px -0.95359 5 3 px 0.98019 5 4 px 0.46293
|
|
1.3 2.00000 -15.56989 5 1 s 0.99877
|
|
2.3 2.00000 -11.30795 3 1 s 1.00053
|
|
3.3 2.00000 -1.19962 1 1 py 0.25438 3 2 s 0.47896 5 2 s 0.76417
|
|
4.3 2.00000 -0.90615 1 1 py -0.32763 2 1 py 0.33498 3 2 s 0.66921 5 2 s -0.35184
|
|
5 1 pz -0.25469 9 1 s 0.40142
|
|
5.3 2.00000 -0.71035 1 1 py -0.40949 2 1 py -0.41126 3 1 pz 0.55490 5 1 py 0.30646
|
|
5 1 pz -0.49413
|
|
6.3 2.00000 -0.60721 2 1 py -0.34779 3 4 s 0.28104 3 1 py 0.66440 5 1 pz 0.32299
|
|
9 1 s 0.65505 9 3 s -0.33802
|
|
7.3 2.00000 -0.41972 1 1 py -0.30421 2 1 py 0.28498 5 2 s 0.25692 5 1 py 0.75980
|
|
5 1 pz 0.27632 9 1 s -0.30129
|
|
1.4 1.88440 -0.41747 3 1 px 0.53517 5 1 px 0.66452
|
|
2.4 0.11480 0.10388 3 1 px 0.83691 5 1 px -0.60222
|
|
3.4 0.00649 0.86912 1 2 d2- 0.32294 5 1 px -1.22994 5 3 px 0.75959
|
|
|
|
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
|
|
=============================
|
|
|
|
220000 200 0.93406589 0.11544074
|
|
2ba000 200 0.07923035 -0.60719799
|
|
2ab000 200 -0.07923035 0.60719799
|
|
202000 200 -0.08966749 0.16008651
|
|
220000 ab0 -0.01637841 -0.13607173
|
|
220000 ba0 0.01637841 0.13607173
|
|
220000 020 -0.12593704 0.02198172
|
|
a2b000 200 0.01592046 0.12429744
|
|
b2a000 200 -0.01592046 -0.12429744
|
|
2a00b0 200 -0.01295838 -0.10859822
|
|
2b00a0 200 0.01295838 0.10859822
|
|
20ba00 200 -0.05965724 0.09768857
|
|
20ab00 200 0.05965724 -0.09768857
|
|
2aa000 bb0 0.08259654 0.04979758
|
|
2bb000 aa0 0.08259654 0.04979758
|
|
2ba000 ab0 -0.01517068 -0.06952071
|
|
2ab000 ba0 -0.01517068 -0.06952071
|
|
2ab000 020 0.01556845 -0.06873502
|
|
2ba000 020 -0.01556845 0.06873502
|
|
2ab000 ab0 -0.06742586 0.01972313
|
|
2ba000 ba0 -0.06742586 0.01972313
|
|
b200b0 aa0 0.05964439 -0.01543832
|
|
a200a0 bb0 0.05964439 -0.01543832
|
|
b2a000 ab0 0.00443908 -0.05863958
|
|
a2b000 ba0 0.00443908 -0.05863958
|
|
200000 220 -0.05608250 -0.04784171
|
|
022000 200 -0.03218128 -0.05401173
|
|
2b00a0 ab0 -0.00389562 0.05356306
|
|
2a00b0 ba0 -0.00389562 0.05356306
|
|
200200 200 -0.05149826 0.00331731
|
|
baa0b0 200 -0.05138953 0.01564216
|
|
abb0a0 200 -0.05138953 0.01564216
|
|
|
|
Energy: -262.86588506 -262.58338446
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 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 * 65.98 14.58 51.28 0.02
|
|
REAL TIME * 77.17 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 341 ( 125 65 101 50 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 5.82 sec, npass= 1 Memory used: 8.38 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.86588506
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-05
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 72564846
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 79454633
|
|
Total number of uncontracted configurations:10091458398
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.27D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06166986
|
|
Zeroth-order valence energy: -21.37372917
|
|
Zeroth-order total energy: -134.18385881
|
|
First-order energy: -128.68202625
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4770232 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 1.07488610 -0.02246583 -262.88835089 -0.02246583 -0.86851283 0.75D-01 0.16D+00 212.03
|
|
2 1 1 1.23310902 -0.93504781 -263.80093288 -0.91258198 0.00269859 0.24D-03 0.42D-03 419.58
|
|
3 1 1 1.23105658 -0.93630470 -263.80218976 -0.00125689 -0.00141248 0.12D-04 0.29D-05 651.27
|
|
4 1 1 1.23126444 -0.93640429 -263.80228935 -0.00009959 0.00005964 0.12D-06 0.33D-06 890.50
|
|
5 1 1 1.23127506 -0.93640867 -263.80229374 -0.00000439 -0.00003043 0.16D-07 0.44D-08 1138.14
|
|
6 1 1 1.23127866 -0.93640981 -263.80229487 -0.00000113 0.00000147 0.27D-09 0.62D-09 1367.58
|
|
7 1 1 1.23127935 -0.93641001 -263.80229507 -0.00000020 -0.00000099 0.37D-10 0.14D-10 1614.51
|
|
8 1 1 1.23127948 -0.93641005 -263.80229512 -0.00000004 0.00000005 0.11D-11 0.17D-11 1857.60
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.23127948 -0.86702621 -263.73291127
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00683711 0.00295882
|
|
Space S -0.19349771 0.07285992
|
|
Space P -0.66669138 0.15546074
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.8%
|
|
S 8.3% 5.2%
|
|
P 0.0% 74.6% 0.1%
|
|
|
|
Initialization: 1.9%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 1857.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00295882 gnorms= 0.07285992 gnormp= 0.15546074 gnorm= 1.23127948
|
|
ecorri= -0.00683711 ecorrs= -0.19349771 ecorrp= -0.66669138 ecorr= -0.93641005
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9340659
|
|
22222222//00022222\\0 0.1430614
|
|
222222222000022222020 -0.1259370
|
|
22222222/\00022222200 -0.1120486
|
|
2222222/200/022222\\0 0.1033072
|
|
222222220200022222200 -0.0896678
|
|
2222222/\/0\022222200 0.0865896
|
|
222222220/\0022222200 0.0843681
|
|
222222220000022222220 -0.0560824
|
|
22222222/0/0022222\\0 -0.0531250
|
|
22222222/\00022222/\0 -0.0522554
|
|
222222220020022222200 -0.0514981
|
|
|
|
|
|
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 0.00295882 -0.00683711 0.92164149
|
|
Singles 0.07285992 -0.19349770 -0.41796475
|
|
Pairs 0.15546074 -0.66669135 -1.44008679
|
|
Total 1.23127948 -0.86702616 -0.93641005
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.86588506
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.17458279
|
|
One electron energy -769.35671711
|
|
Two electron energy 296.30288178
|
|
Virial quotient -1.00238516
|
|
Correlation energy -0.93641005
|
|
!RSPT2 STATE 1.1 Energy -263.802295115597
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.97255208
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.47181893
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.642796657929
|
|
|
|
Correlation energy -0.95659530
|
|
!RSPT3 STATE 1.1 Energy -263.822480368817
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 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 * 10360.01 10294.03 14.58 51.28 0.02
|
|
REAL TIME * 10414.77 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 341 ( 125 65 101 50 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.58338446
|
|
1 -262.86588506
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 72564846
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 79454633
|
|
Total number of uncontracted configurations:10091458398
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.27D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06166986
|
|
Zeroth-order valence energy: -21.77956301
|
|
Zeroth-order total energy: -134.58969265
|
|
First-order energy: -127.99369181
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 21.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4770232 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.08859038 -0.02657711 -262.60996157 -0.02657711 -0.88128414 0.89D-01 0.16D+00 629.30
|
|
2 1 2 1.24959313 -0.96111284 -263.54449729 -0.93453572 0.00021054 0.24D-03 0.51D-03 855.33
|
|
3 1 2 1.25087082 -0.96356066 -263.54694512 -0.00244783 -0.00160891 0.19D-04 0.36D-05 1097.76
|
|
4 1 2 1.25110024 -0.96367914 -263.54706359 -0.00011847 0.00003146 0.18D-06 0.64D-06 1352.34
|
|
5 1 2 1.25112871 -0.96368962 -263.54707407 -0.00001048 -0.00004159 0.42D-07 0.81D-08 1617.25
|
|
6 1 2 1.25113447 -0.96369145 -263.54707590 -0.00000183 0.00000084 0.64D-09 0.22D-08 1873.53
|
|
7 1 2 1.25113611 -0.96369194 -263.54707639 -0.00000049 -0.00000165 0.20D-09 0.40D-10 2119.57
|
|
8 1 2 1.25113638 -0.96369202 -263.54707648 -0.00000008 0.00000002 0.40D-11 0.14D-10 2347.96
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.25113638 -0.88835111 -263.47173556
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00804578 0.00372441
|
|
Space S -0.21168010 0.08907140
|
|
Space P -0.66862523 0.15834058
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 25.3%
|
|
S 6.6% 4.3%
|
|
P 0.0% 62.0% 0.1%
|
|
|
|
Initialization: 1.0%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 2348.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00372441 gnorms= 0.08907140 gnormp= 0.15834058 gnorm= 1.25113638
|
|
ecorri= -0.00804578 ecorrs= -0.21168010 ecorrp= -0.66862523 ecorr= -0.96369202
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/\00022222200 0.8587102
|
|
222222222000022222/\0 -0.1924443
|
|
2222222/2\00022222200 0.1757764
|
|
222222220200022222200 0.1600859
|
|
22222222/00\022222200 -0.1535742
|
|
222222220/\0022222200 -0.1381500
|
|
222222222000022222200 0.1154424
|
|
22222222/\00022222020 -0.0972079
|
|
22222222/\00022222/\0 0.0892396
|
|
22222222//00022222\\0 0.0862485
|
|
2222222/2/00022222\\0 0.0743902
|
|
2222222/2\00022222/\0 0.0743310
|
|
22222222/00\022222/\0 -0.0693473
|
|
2222222//\0/022222\\0 0.0676200
|
|
2222222200/\022222200 0.0672988
|
|
22222222/00/022222\\0 -0.0654334
|
|
22222220/\00022222220 -0.0578950
|
|
222222202200022222200 -0.0540125
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00372441 -0.00804578 0.94623561
|
|
Singles 0.08907140 -0.21168007 -0.45926528
|
|
Pairs 0.15834058 -0.66862514 -1.45066236
|
|
Total 1.25113638 -0.88835099 -0.96369202
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.58338446
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.32977825
|
|
One electron energy -768.04302948
|
|
Two electron energy 295.24441278
|
|
Virial quotient -1.00082519
|
|
Correlation energy -0.96369202
|
|
!RSPT2 STATE 2.1 Energy -263.547076478666
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.38614050
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.52298696
|
|
|
|
!RSPT expec <2.1|H|2.1> -263.361578875025
|
|
|
|
Correlation energy -0.97362736
|
|
!RSPT3 STATE 2.1 Energy -263.557011814858
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 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 * 20740.45 10380.44 10294.03 14.58 51.28 0.02
|
|
REAL TIME * 20839.15 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 341 ( 125 65 101 50 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.86588506
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-05
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 72564846
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 79454633
|
|
Total number of uncontracted configurations:10091458398
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.27D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06166986
|
|
Zeroth-order valence energy: -13.99243286
|
|
Zeroth-order total energy: -126.80256250
|
|
First-order energy: -136.06332257
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 20.45 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4770232 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 1.07099052 -0.02129716 -262.88718222 -0.02129716 -0.86349986 0.71D-01 0.16D+00 180.40
|
|
2 1 1 1.22872633 -0.92891828 -263.79480334 -0.90762112 0.00254811 0.21D-03 0.40D-03 359.39
|
|
3 1 1 1.22667329 -0.93009199 -263.79597705 -0.00117371 -0.00134698 0.11D-04 0.27D-05 535.09
|
|
4 1 1 1.22687156 -0.93018622 -263.79607128 -0.00009423 0.00005574 0.11D-06 0.29D-06 714.82
|
|
5 1 1 1.22688036 -0.93018994 -263.79607501 -0.00000373 -0.00002830 0.14D-07 0.38D-08 892.00
|
|
6 1 1 1.22688371 -0.93019100 -263.79607606 -0.00000105 0.00000135 0.22D-09 0.50D-09 1069.10
|
|
7 1 1 1.22688429 -0.93019117 -263.79607623 -0.00000017 -0.00000089 0.28D-10 0.11D-10 1244.24
|
|
8 1 1 1.22688440 -0.93019120 -263.79607627 -0.00000004 0.00000004 0.79D-12 0.12D-11 1421.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.22688440 -0.86212588 -263.72801095
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00669824 0.00281321
|
|
Space S -0.18971504 0.06924522
|
|
Space P -0.66571260 0.15482597
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.3%
|
|
S 10.3% 6.4%
|
|
P 0.0% 70.1% 0.1%
|
|
|
|
Initialization: 1.6%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1421.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00281321 gnorms= 0.06924522 gnormp= 0.15482597 gnorm= 1.22688440
|
|
ecorri= -0.00669824 ecorrs= -0.18971504 ecorrp= -0.66571260 ecorr= -0.93019120
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9340659
|
|
22222222//00022222\\0 0.1430614
|
|
222222222000022222020 -0.1259370
|
|
22222222/\00022222200 -0.1120486
|
|
2222222/200/022222\\0 0.1033072
|
|
222222220200022222200 -0.0896678
|
|
2222222/\/0\022222200 0.0865896
|
|
222222220/\0022222200 0.0843681
|
|
222222220000022222220 -0.0560824
|
|
22222222/0/0022222\\0 -0.0531250
|
|
22222222/\00022222/\0 -0.0522554
|
|
222222220020022222200 -0.0514981
|
|
|
|
|
|
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 0.00281321 -0.00669824 0.91573701
|
|
Singles 0.06924522 -0.18971503 -0.40938629
|
|
Pairs 0.15482597 -0.66571256 -1.43654192
|
|
Total 1.22688440 -0.86212584 -0.93019120
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.86588506
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.17896008
|
|
One electron energy -769.39003836
|
|
Two electron energy 296.34242187
|
|
Virial quotient -1.00234485
|
|
Correlation energy -0.93019120
|
|
!RSPT2 STATE 1.1 Energy -263.796076267567
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.96699731
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.45770103
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.645696340704
|
|
|
|
Correlation energy -0.95673829
|
|
!RSPT3 STATE 1.1 Energy -263.822623357228
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 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 * 29966.83 9226.38 10380.44 10294.03 14.58 51.28 0.02
|
|
REAL TIME * 30106.80 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 341 ( 125 65 101 50 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.58338446
|
|
1 -262.86588506
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 72564846
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 79454633
|
|
Total number of uncontracted configurations:10091458398
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.27D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06166986
|
|
Zeroth-order valence energy: -14.64554302
|
|
Zeroth-order total energy: -127.45567266
|
|
First-order energy: -135.12771179
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 23.22 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4770232 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.07644458 -0.02293337 -262.60631783 -0.02293337 -0.86676148 0.76D-01 0.16D+00 578.64
|
|
2 1 2 1.23442932 -0.94183278 -263.52521724 -0.91889941 0.00034364 0.19D-03 0.43D-03 756.39
|
|
3 1 2 1.23548710 -0.94400020 -263.52738466 -0.00216742 -0.00142459 0.13D-04 0.28D-05 934.11
|
|
4 1 2 1.23568749 -0.94410088 -263.52748534 -0.00010068 0.00002942 0.12D-06 0.41D-06 1111.24
|
|
5 1 2 1.23570458 -0.94410739 -263.52749185 -0.00000651 -0.00003355 0.21D-07 0.45D-08 1287.84
|
|
6 1 2 1.23570895 -0.94410877 -263.52749322 -0.00000138 0.00000072 0.28D-09 0.88D-09 1466.78
|
|
7 1 2 1.23570981 -0.94410902 -263.52749348 -0.00000026 -0.00000116 0.56D-10 0.15D-10 1642.71
|
|
8 1 2 1.23570998 -0.94410908 -263.52749353 -0.00000005 0.00000002 0.11D-11 0.28D-11 1818.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.23570998 -0.87339608 -263.45678054
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00762794 0.00328180
|
|
Space S -0.20057434 0.07664103
|
|
Space P -0.66519381 0.15578715
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 29.8%
|
|
S 8.1% 5.1%
|
|
P 0.0% 54.6% 0.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 1818.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00328180 gnorms= 0.07664103 gnormp= 0.15578715 gnorm= 1.23570998
|
|
ecorri= -0.00762794 ecorrs= -0.20057434 ecorrp= -0.66519381 ecorr= -0.94410908
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/\00022222200 0.8587102
|
|
222222222000022222/\0 -0.1924443
|
|
2222222/2\00022222200 0.1757764
|
|
222222220200022222200 0.1600859
|
|
22222222/00\022222200 -0.1535742
|
|
222222220/\0022222200 -0.1381500
|
|
222222222000022222200 0.1154424
|
|
22222222/\00022222020 -0.0972079
|
|
22222222/\00022222/\0 0.0892396
|
|
22222222//00022222\\0 0.0862485
|
|
2222222/2/00022222\\0 0.0743902
|
|
2222222/2\00022222/\0 0.0743310
|
|
22222222/00\022222/\0 -0.0693473
|
|
2222222//\0/022222\\0 0.0676200
|
|
2222222200/\022222200 0.0672988
|
|
22222222/00/022222\\0 -0.0654334
|
|
22222220/\00022222220 -0.0578950
|
|
222222202200022222200 -0.0540125
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00328180 -0.00762794 0.92761796
|
|
Singles 0.07664103 -0.20057433 -0.43362697
|
|
Pairs 0.15578715 -0.66519375 -1.43810007
|
|
Total 1.23570998 -0.87339601 -0.94410908
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.58338446
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.31453841
|
|
One electron energy -768.02093133
|
|
Two electron energy 295.24189758
|
|
Virial quotient -1.00080875
|
|
Correlation energy -0.94410908
|
|
!RSPT2 STATE 2.1 Energy -263.527493534719
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.38562411
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.52167453
|
|
|
|
!RSPT expec <2.1|H|2.1> -263.369326736320
|
|
|
|
Correlation energy -0.97119672
|
|
!RSPT3 STATE 2.1 Energy -263.554581177893
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 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 * 39569.69 9602.86 9226.38 10380.44 10294.03 14.58 51.28 0.02
|
|
REAL TIME * 39757.50 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.554581177893
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.55458118 -263.82262336 -263.55701181 -263.82248037 -262.58338446
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|