1274 lines
55 KiB
Plaintext
1274 lines
55 KiB
Plaintext
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Working directory : /state/partition1/1195496/molpro.2OqX4VWXxO/
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Global scratch directory : /state/partition1/1195496/molpro.2OqX4VWXxO/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195496/molpro.2OqX4VWXxO/
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id : irsamc
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Nodes nprocs
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compute-14-4.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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***,imidazole, CASPT3(6,7)/aug-cc-pVTZ 1A'-2A' calculation including 3s and nN
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memory,2000,m
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file,2,imid_sa2cas7_avtz_ap.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.41662795 2.06006259 0.00000000
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C -1.52618386 -1.62343163 0.00000000
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C 1.04160471 -1.93007427 0.00000000
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N -1.90345764 0.94914956 0.00000000
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N 2.24215443 0.38083431 0.00000000
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H 0.65501634 4.07748278 0.00000000
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H -3.57500545 1.84103166 0.00000000
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H -3.06363894 -2.94559167 0.00000000
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H 2.08673940 -3.67001102 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,16,5
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closed,14,0
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wf,36,1,0
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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,36,1,0}
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{RS3,shift=0.3
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wf,36,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0
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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= 0.10 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 * imidazole, CASPT3(6,7)/aug-cc-pVTZ 1A'-2A' calculation including 3s an
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64 bit serial version DATE: 17-Jan-22 TIME: 22:08:00
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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 imid_sa2cas7_avtz_ap.wfu assigned. Implementation=df Size= 21.05 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 = 36.00000000
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_PROGRAM = MULTI
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_DMX(1:2) = -1.69533829 2.71308884
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_DMY(1:2) = 0.24045591 -2.11422641
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_DMZ(2) = 0.00000000
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_DMX_SCF = -1.47254901
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_DMY_SCF = 0.30669546
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_DMZ_SCF = 0.00000000
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_HOMO = 3.20000000
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_EHOMO = -0.31668185
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_LUMO = 16.10000000
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_ELUMO = 0.17237525
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_ENERGY(1:2) = -224.93872014 -224.70497515
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -224.82184765
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_ENUC = 163.50434972
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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 = 16-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/IMIDAZOLE/molpro.xml
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_PGROUP = Cs
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_TIME = 21:38:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = 4.33765278 4.33765278
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_DMY_CC(1:2) = 1.60770961 1.60770961
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = -1.93371832 -1.93371832
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_DMY_NUC(1:2) = -0.34786102 -0.34786102
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.32097422
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_TRDMY = 0.03131606
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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 21.05 500 610 700 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 * 32.53 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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.416627950 2.060062590 0.000000000
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2 C 6.00 -1.526183860 -1.623431630 0.000000000
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3 C 6.00 1.041604710 -1.930074270 0.000000000
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4 N 7.00 -1.903457640 0.949149560 0.000000000
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5 N 7.00 2.242154430 0.380834310 0.000000000
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6 H 1.00 0.655016340 4.077482780 0.000000000
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7 H 1.00 -3.575005450 1.841031660 0.000000000
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8 H 1.00 -3.063638940 -2.945591670 0.000000000
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9 H 1.00 2.086739400 -3.670011020 0.000000000
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Bond lengths in Bohr (Angstrom)
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1-4 2.572338412 1-5 2.480394030 1-6 2.031455943 2-3 2.586033227 2-4 2.600097976
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( 1.361222866) ( 1.312567995) ( 1.075000190) ( 1.368469850) ( 1.375912595)
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2-8 2.027775948 3-5 2.604154008 3-9 2.029701065 4-7 1.894604381
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( 1.073052820) ( 1.378058955) ( 1.074071549) ( 1.002581462)
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Bond angles
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1-4-2 107.24316525 1-4-7 126.33088261 1-5-3 105.15718727 2-3-5 110.64256282
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2-3-9 127.80209393 2-4-7 126.42595214 3-2-4 105.15301289 3-2-8 132.49561598
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4-1-5 111.80407178 4-1-6 122.32532943 4-2-8 122.35137114 5-1-6 125.87059879
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5-3-9 121.55534326
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 443
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NUMBER OF SYMMETRY AOS: 390
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NUMBER OF CONTRACTIONS: 322 ( 214A' + 108A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 5A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 24 ( 19A' + 5A" )
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NUCLEAR REPULSION ENERGY 163.50434972
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Eigenvalues of metric
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1 0.688E-05 0.969E-05 0.181E-04 0.233E-04 0.384E-04 0.492E-04 0.515E-04 0.560E-04
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2 0.427E-03 0.147E-02 0.239E-02 0.285E-02 0.313E-02 0.365E-02 0.416E-02 0.456E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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3591.897 MB (compressed) written to integral file ( 59.2%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 688174246. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31996000 RECORD LENGTH: 524288
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Memory used in sort: 32.55 MW
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SORT1 READ 758711591. AND WROTE 678541704. INTEGRALS IN 1952 RECORDS. CPU TIME: 8.06 SEC, REAL TIME: 11.81 SEC
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SORT2 READ 678541704. AND WROTE 688174246. INTEGRALS IN 13702 RECORDS. CPU TIME: 6.67 SEC, REAL TIME: 9.11 SEC
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FILE SIZES: FILE 1: 3624.9 MBYTE, FILE 4: 8187.3 MBYTE, TOTAL: 11812.2 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 3233.11 500 700 610 900 950 970 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 21.05 500 610 700 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 * 47.03 46.90 0.01
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REAL TIME * 73.10 SEC
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DISK USED * 11.02 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: 14 ( 14 0 )
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Number of active orbitals: 7 ( 2 5 )
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Number of external orbitals: 301 ( 198 103 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 260 (625 determinants, 1225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000 0.50000
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Number of orbital rotations: 3711 ( 28 closed/active, 2772 closed/virtual, 0 active/active, 911 active/virtual )
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Total number of variables: 4961
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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 21 28 0 -224.82184765 -224.82184765 -0.00000000 0.00002762 0.00000000 0.00000001 0.18E-07 10.51
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.44E-08)
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Final energy: -224.82184765
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 4 1 s 0.99934
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2.1 2.00000 0.00000 5 1 s 0.99902
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3.1 2.00000 0.00000 1 1 s 1.00082
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4.1 2.00000 0.00000 2 1 s 0.99648
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5.1 2.00000 0.00000 3 1 s 0.99632
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6.1 2.00000 0.00000 1 2 s 0.40848 2 2 s 0.27193 3 2 s 0.25818 4 2 s 0.52600
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5 2 s 0.43370
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7.1 2.00000 0.00000 1 1 px 0.25910 4 2 s -0.59213 5 2 s 0.58614 7 1 s -0.25267
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8.1 2.00000 0.00000 1 2 s -0.46827 2 2 s 0.53951 3 2 s 0.50344
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9.1 2.00000 0.00000 1 2 s -0.35397 2 2 s -0.38045 3 1 px 0.32713 4 1 px -0.34629
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5 1 py -0.33957 7 1 s 0.46883
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10.1 2.00000 0.00000 1 1 px -0.35598 2 1 px 0.30565 3 2 s 0.41358 4 1 px 0.31477
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4 1 py 0.33057 5 2 s -0.28231 9 1 s 0.30606
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11.1 2.00000 0.00000 1 1 py -0.33066 2 1 py 0.30327 4 1 px 0.38593 6 1 s -0.40057
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7 1 s -0.33896 8 1 s -0.36600
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12.1 2.00000 0.00000 1 1 py 0.26597 2 1 px -0.48460 3 1 px 0.45721 4 1 px 0.25681
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5 1 py -0.37151 6 1 s 0.29127 7 1 s -0.36932 8 1 s 0.32635
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13.1 2.00000 0.00000 1 1 px 0.26097 1 1 py 0.31066 2 1 py 0.48853 4 1 py -0.45957
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6 1 s 0.36859 6 3 s -0.25490 8 1 s -0.53779 8 3 s 0.31306
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14.1 2.00000 0.00000 1 1 py 0.39018 3 1 px -0.28767 3 1 py 0.51784 5 1 py -0.34120
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6 1 s 0.37471 6 3 s -0.26727 9 1 s -0.61857 9 3 s 0.36916
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15.1 1.00000 0.00000 5 2 s 0.39159 5 5 s 0.25176 5 1 px 0.78486
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16.1 1.00000 0.00000 1 4 s -0.51811 1 5 s -0.83285 1 3 py -0.31967 1 4 py -0.28046
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2 3 px 0.29829 2 4 px 0.25922 3 4 s -0.53736 3 5 s -0.89173
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6 3 s 0.70084 6 4 s 0.76688 7 4 s 1.07402 8 3 s 0.46268
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8 4 s 0.33024 9 3 s 0.41539
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1.2 1.00000 0.00000 1 1 pz 0.36539 2 1 pz 0.28645 4 1 pz 0.68447
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2.2 1.00000 0.00000 2 1 pz 0.30751 3 1 pz 0.58772 4 1 pz -0.35881 5 1 pz 0.45373
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3.2 1.00000 0.00000 1 1 pz 0.47354 2 1 pz -0.47120 5 1 pz 0.56516
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4.2 1.00000 0.00000 1 1 pz 0.71883 3 1 pz 0.40274 4 1 pz -0.34621 5 1 pz -0.84503
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5.2 1.00000 0.00000 1 1 pz -0.33677 2 1 pz -0.82649 3 1 pz 0.73454 4 1 pz 0.47475
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CI Coefficients of symmetry 1
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=============================
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20 22200 0.94958706 0.00929166
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ab 22200 -0.00905012 0.67197013
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ba 22200 0.00905012 -0.67197013
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20 22020 -0.10591989 -0.00134150
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20 20202 -0.10034798 -0.00346573
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20 22ab0 0.09940161 0.00921898
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20 22ba0 -0.09940161 -0.00921898
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ab 22ba0 -0.00210222 0.08862259
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ba 22ab0 -0.00210222 0.08862259
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20 22002 -0.08285802 -0.00139689
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20 2a2b0 0.07905770 0.01015969
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20 2b2a0 -0.07905770 -0.01015969
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ab 22020 0.00112658 -0.06664654
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ba 22020 -0.00112658 0.06664654
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ab 2b2a0 -0.00207683 0.06483601
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ba 2a2b0 -0.00207683 0.06483601
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20 2ba02 0.05793645 0.00113341
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20 2ab02 -0.05793645 -0.00113341
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ab 20202 0.00057847 -0.05649020
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ba 20202 -0.00057847 0.05649020
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Energy: -224.93872014 -224.70497515
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -224.938720141556
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Nuclear energy 163.50434972
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Kinetic energy 225.25720427
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One electron energy -629.31318030
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Two electron energy 240.87011044
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Virial ratio 1.99858613
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!MCSCF STATE 1.1 Dipole moment -1.69533828 0.24045591 0.00000000
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Dipole moment /Debye -4.30883787 0.61113793 0.00000000
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Results for state 2.1
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=====================
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!MCSCF STATE 2.1 Energy -224.704975154527
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Nuclear energy 163.50434972
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Kinetic energy 223.80960179
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One electron energy -622.47714817
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Two electron energy 234.26782330
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Virial ratio 2.00400060
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!MCSCF STATE 2.1 Dipole moment 2.71308877 -2.11422644 0.00000000
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Dipole moment /Debye 6.89553216 -5.37347563 0.00000000
|
|
|
|
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|DMX|1.1> -1.695338281456 au = -4.308837869382 Debye
|
|
!MCSCF expec <2.1|DMX|2.1> 2.713088771069 au = 6.895532158773 Debye
|
|
|
|
!MCSCF expec <1.1|DMY|1.1> 0.240455910465 au = 0.611137932921 Debye
|
|
!MCSCF expec <2.1|DMY|2.1> -2.114226437966 au = -5.373475630206 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|2.1> -0.320974212909 au = -0.815781640045 Debye
|
|
|
|
!MCSCF trans <1.1|DMY|2.1> 0.031316054844 au = 0.079592258671 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.66259 4 1 s 0.99934
|
|
2.1 2.00000 -15.65507 5 1 s 0.99902
|
|
3.1 2.00000 -11.34476 1 1 s 1.00082
|
|
4.1 2.00000 -11.30040 2 1 s 0.99648
|
|
5.1 2.00000 -11.29273 3 1 s 0.99632
|
|
6.1 2.00000 -1.39683 1 2 s 0.40848 2 2 s 0.27193 3 2 s 0.25818 4 2 s 0.52600
|
|
5 2 s 0.43370
|
|
7.1 2.00000 -1.22681 1 1 px 0.25910 4 2 s -0.59213 5 2 s 0.58614 7 1 s -0.25267
|
|
8.1 2.00000 -1.05679 1 2 s -0.46827 2 2 s 0.53951 3 2 s 0.50344
|
|
9.1 2.00000 -0.87758 1 2 s -0.35397 2 2 s -0.38045 3 1 px 0.32713 4 1 px -0.34629
|
|
5 1 py -0.33957 7 1 s 0.46883
|
|
10.1 2.00000 -0.84485 1 1 px -0.35598 2 1 px 0.30565 3 2 s 0.41358 4 1 px 0.31477
|
|
4 1 py 0.33057 5 2 s -0.28231 9 1 s 0.30606
|
|
11.1 2.00000 -0.80003 1 1 py -0.33066 2 1 py 0.30327 4 1 px 0.38593 6 1 s -0.40057
|
|
7 1 s -0.33896 8 1 s -0.36600
|
|
12.1 2.00000 -0.65635 1 1 py 0.26597 2 1 px -0.48460 3 1 px 0.45721 4 1 px 0.25681
|
|
5 1 py -0.37151 6 1 s 0.29127 7 1 s -0.36932 8 1 s 0.32635
|
|
13.1 2.00000 -0.64257 1 1 px 0.26097 1 1 py 0.31066 2 1 py 0.48853 4 1 py -0.45957
|
|
6 1 s 0.36859 6 3 s -0.25490 8 1 s -0.53779 8 3 s 0.31306
|
|
14.1 2.00000 -0.62588 1 1 py 0.39018 3 1 px -0.28767 3 1 py 0.51784 5 1 py -0.34120
|
|
6 1 s 0.37471 6 3 s -0.26727 9 1 s -0.61857 9 3 s 0.36916
|
|
15.1 1.49908 -0.42730 5 2 s 0.39164 5 5 s 0.25198 5 1 px 0.78484
|
|
16.1 0.49975 0.00560 1 4 s -0.51814 1 5 s -0.83293 1 3 py -0.31976 1 4 py -0.28046
|
|
2 3 px 0.29809 2 4 px 0.25927 3 4 s -0.53722 3 5 s -0.89206
|
|
6 3 s 0.70091 6 4 s 0.76689 7 4 s 1.07399 8 3 s 0.46268
|
|
8 4 s 0.33027 9 3 s 0.41547
|
|
1.2 1.97462 -0.64608 1 1 pz 0.38272 2 1 pz 0.28521 3 1 pz 0.26472 4 1 pz 0.48944
|
|
5 1 pz 0.39181
|
|
2.2 1.93841 -0.46100 4 1 pz -0.58928 5 1 pz 0.60834
|
|
3.2 1.92790 -0.36137 1 1 pz 0.44564 2 1 pz -0.53375 3 1 pz -0.52442
|
|
4.2 0.08239 0.17340 1 1 pz 0.77447 2 1 pz 0.45726 4 1 pz -0.56451 5 1 pz -0.60062
|
|
5.2 0.07785 0.21423 2 1 pz -0.69538 3 1 pz 0.82318 5 1 pz -0.59012
|
|
|
|
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
|
|
=============================
|
|
|
|
20 22200 0.94804090 0.00707067
|
|
ab 22200 -0.00759506 0.67263532
|
|
ba 22200 0.00759506 -0.67263532
|
|
20 2a2b0 0.10214175 0.01342072
|
|
20 2b2a0 -0.10214175 -0.01342072
|
|
20 22002 -0.09670151 0.00104030
|
|
ab 22002 0.00127801 -0.09244361
|
|
ba 22002 -0.00127801 0.09244361
|
|
20 22020 -0.08890996 -0.00188945
|
|
ab 2b2a0 -0.00264235 0.08117459
|
|
ba 2a2b0 -0.00264235 0.08117459
|
|
20 20220 -0.07856716 0.00019429
|
|
20 2b20a -0.06647383 -0.00570800
|
|
20 2a20b 0.06647383 0.00570800
|
|
ab 2b20a -0.00149952 0.06162047
|
|
ba 2a20b -0.00149952 0.06162047
|
|
ab 22020 0.00062157 -0.05485555
|
|
ba 22020 -0.00062157 0.05485555
|
|
20 20202 -0.05179011 -0.00048171
|
|
|
|
Energy: -224.93872014 -224.70497515
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 21.05 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 65.55 18.52 46.90 0.01
|
|
REAL TIME * 92.93 SEC
|
|
DISK USED * 11.02 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 9996 conf 21280 CSFs
|
|
N-1 el internal: 15576 conf 58240 CSFs
|
|
N-2 el internal: 12669 conf 76228 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 7.15 sec, npass= 1 Memory used: 7.98 MW
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.93872014
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 58240
|
|
|
|
Number of internal configurations: 10790
|
|
Number of singly external configurations: 8762270
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14655157
|
|
Total number of uncontracted configurations: 1862084112
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.57D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17358915
|
|
Zeroth-order valence energy: -17.96203510
|
|
Zeroth-order total energy: -119.63127453
|
|
First-order energy: -105.30744562
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.06175774 -0.01852732 -224.95724746 -0.01852732 -0.79967994 0.62D-01 0.16D+00 13.38
|
|
2 1 1 1.21494577 -0.84299802 -225.78171816 -0.82447070 0.00462703 0.80D-03 0.60D-03 40.27
|
|
3 1 1 1.20656696 -0.84316073 -225.78188088 -0.00016271 -0.00174554 0.30D-04 0.95D-05 67.24
|
|
4 1 1 1.20709295 -0.84337580 -225.78209595 -0.00021507 0.00020655 0.14D-05 0.42D-06 94.31
|
|
5 1 1 1.20705822 -0.84336761 -225.78208775 0.00000819 -0.00004578 0.83D-07 0.20D-07 121.45
|
|
6 1 1 1.20706340 -0.84336929 -225.78208943 -0.00000167 0.00000840 0.54D-08 0.12D-08 148.45
|
|
7 1 1 1.20706288 -0.84336913 -225.78208927 0.00000015 -0.00000191 0.37D-09 0.79D-10 175.47
|
|
8 1 1 1.20706298 -0.84336916 -225.78208930 -0.00000003 0.00000042 0.26D-10 0.55D-11 202.68
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20706298 -0.78125027 -225.71997041
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00275219 0.00125901
|
|
Space S -0.14154077 0.05642467
|
|
Space P -0.63695731 0.14937930
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 4.3% 2.9%
|
|
P 0.4% 84.5% 1.5%
|
|
|
|
Initialization: 5.3%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 202.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00125901 gnorms= 0.05642467 gnormp= 0.14937930 gnorm= 1.20706298
|
|
ecorri= -0.00275219 ecorrs= -0.14154077 ecorrp= -0.63695731 ecorr= -0.84336916
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222022200 0.9480408
|
|
222222222202/2\0 0.1444507
|
|
2222222222022002 -0.0967015
|
|
222222222202/20\ 0.0940083
|
|
2222222222022020 -0.0889105
|
|
2222222222020220 -0.0785668
|
|
222222222202//\\ 0.0746782
|
|
22222222220220/\ 0.0692449
|
|
2222222222022/0\ 0.0667148
|
|
22222222220/\2/\ 0.0608315
|
|
22222222220/2\/\ 0.0578383
|
|
22222222220/22\0 0.0554353
|
|
22222222220/2\02 -0.0535541
|
|
22222222220/2\20 0.0530615
|
|
2222222222020202 -0.0517899
|
|
|
|
|
|
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 0.00125901 -0.00275219 0.83742699
|
|
Singles 0.05642467 -0.14154069 -0.30558988
|
|
Pairs 0.14937930 -0.63695727 -1.37520627
|
|
Total 1.20706298 -0.78125015 -0.84336916
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.93872014
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.37037749
|
|
One electron energy -628.10163431
|
|
Two electron energy 238.81519529
|
|
Virial quotient -1.00182682
|
|
Correlation energy -0.84336916
|
|
!RSPT2 STATE 1.1 Energy -225.782089303172
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.49949260 0.24892340 0.00000000
|
|
Dipole moment /Debye -3.81108039 0.63265875 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.650210876746
|
|
|
|
Correlation energy -0.85881403
|
|
!RSPT3 STATE 1.1 Energy -225.797534166574
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 21.05 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 470.08 404.53 18.52 46.90 0.01
|
|
REAL TIME * 503.17 SEC
|
|
DISK USED * 11.02 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 9996 conf 21280 CSFs
|
|
N-1 el internal: 15576 conf 58240 CSFs
|
|
N-2 el internal: 12669 conf 76228 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -224.70497515
|
|
1 -224.93872014
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.51D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 58240
|
|
|
|
Number of internal configurations: 10790
|
|
Number of singly external configurations: 8762270
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14655157
|
|
Total number of uncontracted configurations: 1862084112
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.57D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17358915
|
|
Zeroth-order valence energy: -21.57367839
|
|
Zeroth-order total energy: -123.24291782
|
|
First-order energy: -101.46205733
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.06703900 -0.02011170 -224.72508685 -0.02011170 -0.74331480 0.67D-01 0.13D+00 4.62
|
|
2 1 2 1.20546067 -0.81994873 -225.52492389 -0.79983703 -0.00119764 0.42D-03 0.21D-03 31.42
|
|
3 1 2 1.21105499 -0.82306867 -225.52804382 -0.00311993 -0.00087881 0.96D-05 0.14D-05 58.22
|
|
4 1 2 1.21139005 -0.82318729 -225.52816245 -0.00011863 -0.00002909 0.11D-05 0.52D-07 84.99
|
|
5 1 2 1.21142253 -0.82319780 -225.52817295 -0.00001050 -0.00001366 0.60D-07 0.46D-08 111.91
|
|
6 1 2 1.21142776 -0.82319943 -225.52817458 -0.00000163 -0.00000073 0.13D-07 0.39D-09 138.90
|
|
7 1 2 1.21142948 -0.82319994 -225.52817510 -0.00000052 -0.00000051 0.93D-09 0.61D-10 165.89
|
|
8 1 2 1.21142991 -0.82320007 -225.52817523 -0.00000013 -0.00000004 0.20D-09 0.60D-11 192.80
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.21142991 -0.75977110 -225.46474626
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00620231 0.00387892
|
|
Space S -0.16237573 0.06782076
|
|
Space P -0.59119306 0.13973023
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 4.5% 2.9%
|
|
P 0.5% 88.5% 1.4%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 192.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00387892 gnorms= 0.06782076 gnormp= 0.13973023 gnorm= 1.21142991
|
|
ecorri= -0.00620231 ecorrs= -0.16237573 ecorrp= -0.59119306 ecorr= -0.82320007
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/\22200 0.9512502
|
|
222222222/\2/2\0 -0.1311283
|
|
222222222/\22002 -0.1307352
|
|
222222222/\2/20\ -0.0964347
|
|
222222222/\22020 -0.0775778
|
|
222222222/\2//\\ 0.0733481
|
|
222222222/\20220 -0.0695759
|
|
222222222/\22/0\ -0.0643482
|
|
222222222/\/2\/\ 0.0614060
|
|
222222222/\/2\02 -0.0609978
|
|
222222222/\/2\20 0.0606675
|
|
222222222//2\2\0 -0.0540731
|
|
222222222/\02220 -0.0523515
|
|
|
|
|
|
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 0.00387892 -0.00620231 0.80975977
|
|
Singles 0.06782076 -0.16237567 -0.35186305
|
|
Pairs 0.13973023 -0.59119304 -1.28109679
|
|
Total 1.21142991 -0.75977101 -0.82320007
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.70497515
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.73919759
|
|
One electron energy -622.86923980
|
|
Two electron energy 233.83671485
|
|
Virial quotient -1.00351064
|
|
Correlation energy -0.82320007
|
|
!RSPT2 STATE 2.1 Energy -225.528175228150
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 2.54377171 -2.12676858 0.00000000
|
|
Dipole moment /Debye 6.46519932 -5.40535248 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -225.392454431636
|
|
|
|
Correlation energy -0.83283299
|
|
!RSPT3 STATE 2.1 Energy -225.537808148473
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 21.05 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 865.34 395.26 404.53 18.52 46.90 0.01
|
|
REAL TIME * 902.19 SEC
|
|
DISK USED * 11.02 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 9996 conf 21280 CSFs
|
|
N-1 el internal: 15576 conf 58240 CSFs
|
|
N-2 el internal: 12669 conf 76228 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -224.93872014
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 58240
|
|
|
|
Number of internal configurations: 10790
|
|
Number of singly external configurations: 8762270
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14655157
|
|
Total number of uncontracted configurations: 1862084112
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.57D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17358915
|
|
Zeroth-order valence energy: -11.54244840
|
|
Zeroth-order total energy: -113.21168782
|
|
First-order energy: -111.72703232
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.05622722 -0.01686817 -224.95558831 -0.01686817 -0.79415386 0.56D-01 0.16D+00 3.20
|
|
2 1 1 1.21049812 -0.83746903 -225.77618917 -0.82060086 0.00380268 0.53D-03 0.55D-03 30.08
|
|
3 1 1 1.20209126 -0.83734615 -225.77606629 0.00012288 -0.00150031 0.17D-04 0.67D-05 56.96
|
|
4 1 1 1.20262425 -0.83754738 -225.77626752 -0.00020123 0.00015077 0.56D-06 0.25D-06 83.77
|
|
5 1 1 1.20258931 -0.83753815 -225.77625829 0.00000923 -0.00003212 0.27D-07 0.87D-08 110.75
|
|
6 1 1 1.20259443 -0.83753974 -225.77625988 -0.00000159 0.00000501 0.13D-08 0.45D-09 137.68
|
|
7 1 1 1.20259392 -0.83753958 -225.77625973 0.00000015 -0.00000105 0.75D-10 0.22D-10 164.63
|
|
8 1 1 1.20259402 -0.83753961 -225.77625976 -0.00000003 0.00000020 0.44D-11 0.13D-11 191.49
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20259402 -0.77676141 -225.71548155
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00268642 0.00118944
|
|
Space S -0.13781386 0.05248499
|
|
Space P -0.63626113 0.14891959
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 4.6% 2.9%
|
|
P 0.5% 89.1% 1.5%
|
|
|
|
Initialization: 0.3%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 191.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00118944 gnorms= 0.05248499 gnormp= 0.14891959 gnorm= 1.20259402
|
|
ecorri= -0.00268642 ecorrs= -0.13781386 ecorrp= -0.63626113 ecorr= -0.83753961
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222222022200 0.9480408
|
|
222222222202/2\0 0.1444507
|
|
2222222222022002 -0.0967015
|
|
222222222202/20\ 0.0940083
|
|
2222222222022020 -0.0889105
|
|
2222222222020220 -0.0785668
|
|
222222222202//\\ 0.0746782
|
|
22222222220220/\ 0.0692449
|
|
2222222222022/0\ 0.0667148
|
|
22222222220/\2/\ 0.0608315
|
|
22222222220/2\/\ 0.0578383
|
|
22222222220/22\0 0.0554353
|
|
22222222220/2\02 -0.0535541
|
|
22222222220/2\20 0.0530615
|
|
2222222222020202 -0.0517899
|
|
|
|
|
|
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 0.00118944 -0.00268642 0.83174632
|
|
Singles 0.05248499 -0.13781383 -0.29719436
|
|
Pairs 0.14891959 -0.63626111 -1.37209158
|
|
Total 1.20259402 -0.77676136 -0.83753961
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.93872014
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 225.42539662
|
|
One electron energy -628.23786690
|
|
Two electron energy 238.95725743
|
|
Virial quotient -1.00155645
|
|
Correlation energy -0.83753961
|
|
!RSPT2 STATE 1.1 Energy -225.776259755585
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -1.53214359 0.24819600 0.00000000
|
|
Dipole moment /Debye -3.89406550 0.63080999 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -225.651978577290
|
|
|
|
Correlation energy -0.85776029
|
|
!RSPT3 STATE 1.1 Energy -225.796480430104
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 21.05 500 610 700 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 * 1258.75 393.41 395.26 404.53 18.52 46.90 0.01
|
|
REAL TIME * 1299.28 SEC
|
|
DISK USED * 11.02 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 9996 conf 21280 CSFs
|
|
N-1 el internal: 15576 conf 58240 CSFs
|
|
N-2 el internal: 12669 conf 76228 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 5 0 )
|
|
Number of closed-shell orbitals: 9 ( 9 0 )
|
|
Number of active orbitals: 7 ( 2 5 )
|
|
Number of external orbitals: 301 ( 198 103 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -224.70497515
|
|
1 -224.93872014
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.51D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 58240
|
|
|
|
Number of internal configurations: 10790
|
|
Number of singly external configurations: 8762270
|
|
Number of doubly external configurations: 5882097
|
|
Total number of contracted configurations: 14655157
|
|
Total number of uncontracted configurations: 1862084112
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.57D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 163.50434972
|
|
Core energy: -265.17358915
|
|
Zeroth-order valence energy: -15.39795129
|
|
Zeroth-order total energy: -117.06719072
|
|
First-order energy: -107.63778444
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.05917263 -0.01775179 -224.72272694 -0.01775179 -0.73387380 0.59D-01 0.13D+00 4.63
|
|
2 1 2 1.19575638 -0.80750626 -225.51248141 -0.78975447 -0.00148245 0.27D-03 0.19D-03 31.48
|
|
3 1 2 1.20107783 -0.81038949 -225.51536465 -0.00288323 -0.00076081 0.44D-05 0.90D-06 58.34
|
|
4 1 2 1.20138299 -0.81049314 -225.51546830 -0.00010365 -0.00003416 0.11D-06 0.21D-07 85.19
|
|
5 1 2 1.20140293 -0.81049937 -225.51547452 -0.00000622 -0.00000925 0.40D-08 0.49D-09 112.06
|
|
6 1 2 1.20140541 -0.81050011 -225.51547527 -0.00000075 -0.00000072 0.20D-09 0.25D-10 139.09
|
|
7 1 2 1.20140581 -0.81050023 -225.51547538 -0.00000012 -0.00000018 0.10D-10 0.11D-11 165.98
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.20140581 -0.75007849 -225.45505364
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00569943 0.00318129
|
|
Space S -0.15580137 0.06042775
|
|
Space P -0.58857769 0.13779677
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 4.6% 2.9%
|
|
P 0.5% 88.1% 1.4%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.6%
|
|
|
|
Total CPU: 166.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00318129 gnorms= 0.06042775 gnormp= 0.13779677 gnorm= 1.20140581
|
|
ecorri= -0.00569943 ecorrs= -0.15580137 ecorrp= -0.58857769 ecorr= -0.81050023
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/\22200 0.9512502
|
|
222222222/\2/2\0 -0.1311283
|
|
222222222/\22002 -0.1307352
|
|
222222222/\2/20\ -0.0964347
|
|
222222222/\22020 -0.0775778
|
|
222222222/\2//\\ 0.0733481
|
|
222222222/\20220 -0.0695759
|
|
222222222/\22/0\ -0.0643482
|
|
222222222/\/2\/\ 0.0614060
|
|
222222222/\/2\02 -0.0609978
|
|
222222222/\/2\20 0.0606675
|
|
222222222//2\2\0 -0.0540731
|
|
222222222/\02220 -0.0523515
|
|
|
|
|
|
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 0.00318129 -0.00569943 0.79818310
|
|
Singles 0.06042775 -0.15580134 -0.33670353
|
|
Pairs 0.13779677 -0.58857767 -1.27197980
|
|
Total 1.20140581 -0.75007844 -0.81050023
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -224.70497515
|
|
Nuclear energy 163.50434972
|
|
Kinetic energy 224.67223633
|
|
One electron energy -622.74675992
|
|
Two electron energy 233.72693481
|
|
Virial quotient -1.00375320
|
|
Correlation energy -0.81050023
|
|
!RSPT2 STATE 2.1 Energy -225.515475384166
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 2.56212272 -2.12108013 0.00000000
|
|
Dipole moment /Debye 6.51183985 -5.39089484 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -225.396759080870
|
|
|
|
Correlation energy -0.83111325
|
|
!RSPT3 STATE 2.1 Energy -225.536088404069
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3375.83 500 700 610 900 950 970 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 21.05 500 610 700 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 * 1626.75 367.98 393.41 395.26 404.53 18.52 46.90 0.01
|
|
REAL TIME * 1670.59 SEC
|
|
DISK USED * 11.02 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -225.536088404069
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-225.53608840 -225.79648043 -225.53780815 -225.79753417 -224.70497515
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|