1195 lines
50 KiB
Plaintext
1195 lines
50 KiB
Plaintext
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Working directory : /state/partition1/1192941/molpro.o7lBryETRZ/
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Global scratch directory : /state/partition1/1192941/molpro.o7lBryETRZ/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192941/molpro.o7lBryETRZ/
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id : irsamc
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Nodes nprocs
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compute-13-1.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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***,streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and 1B2 singlet states
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memory,2000,m
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file,2,strepto_sa2cas7_avtz_1b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 0.80488833
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N 0.00000000 2.19423463 -0.33580561
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N 0.00000000 -2.19423463 -0.33580561
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H 0.00000000 0.00000000 2.84436959
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H 0.00000000 2.36978315 -2.23371976
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H 0.00000000 -2.36978315 -2.23371976
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H 0.00000000 3.79412648 0.69399206
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H 0.00000000 -3.79412648 0.69399206}
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BASIS=AVTZ
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INT
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{MULTI
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occ,7,2,5,1
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closed,5,0,3,0
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wf,24,1,0
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wf,24,3,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,24,1,0}
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{RS3,shift=0.3
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wf,24,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,3,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.11 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 * streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and 1B2 sing
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64 bit serial version DATE: 13-Dec-21 TIME: 22:26:59
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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 strepto_sa2cas7_avtz_1b2.wfu assigned. Implementation=df Size= 21.99 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 24.00000000
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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) = -0.09535391 -0.33765386
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.01104240
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_HOMO = 1.40000000
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_EHOMO = -0.61517360
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_LUMO = 2.20000000
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_ELUMO = 0.00376243
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_ENERGY(1:2) = -149.59589746 -149.30868479
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -149.45229113
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_ENUC = 79.87835783
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_DATE = 19-Oct-21
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_LASTORB = MCSCF
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_PGROUP = C2v
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_TIME = 22:46:46
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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) = -0.09593841 -0.09593841
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.10703437 -0.10703437
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_SYM_CATION = 4.00000000
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_TRDMX = -0.00000000
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_TRDMY = 1.49179472
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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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.20 SEC
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DISK USED * 33.47 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 0.804888330
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2 N 7.00 0.000000000 2.194234630 -0.335805610
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3 N 7.00 0.000000000 -2.194234630 -0.335805610
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4 H 1.00 0.000000000 0.000000000 2.844369590
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5 H 1.00 0.000000000 2.369783150 -2.233719760
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6 H 1.00 0.000000000 -2.369783150 -2.233719760
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7 H 1.00 0.000000000 3.794126480 0.693992060
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8 H 1.00 0.000000000 -3.794126480 0.693992060
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Bond lengths in Bohr (Angstrom)
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1-2 2.473024116 1-3 2.473024116 1-4 2.039481260 2-5 1.906015583 2-7 1.902665807
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( 1.308668004) ( 1.308668004) ( 1.079247005) ( 1.008620010) ( 1.006847385)
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3-6 1.906015583 3-8 1.902665807
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( 1.008620010) ( 1.006847385)
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Bond angles
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1-2-5 122.75266470 1-2-7 119.76385177 1-3-6 122.75266470 1-3-8 119.76385177
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2-1-3 125.06380160 2-1-4 117.46809920 3-1-4 117.46809920 5-2-7 117.48348353
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6-3-8 117.48348353
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NUCLEAR CHARGE: 25
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NUMBER OF PRIMITIVE AOS: 336
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NUMBER OF SYMMETRY AOS: 299
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NUMBER OF CONTRACTIONS: 253 ( 92A1 + 46B1 + 78B2 + 37A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 2A1 + 0B1 + 1B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 17 ( 8A1 + 2B1 + 6B2 + 1A2 )
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NUCLEAR REPULSION ENERGY 79.87835783
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Eigenvalues of metric
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1 0.328E-04 0.490E-04 0.665E-04 0.114E-03 0.332E-03 0.372E-03 0.730E-03 0.105E-02
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2 0.170E-02 0.505E-02 0.565E-02 0.800E-02 0.105E-01 0.128E-01 0.154E-01 0.206E-01
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3 0.674E-04 0.887E-04 0.123E-03 0.384E-03 0.452E-03 0.591E-03 0.117E-02 0.146E-02
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4 0.295E-02 0.472E-02 0.942E-02 0.147E-01 0.189E-01 0.240E-01 0.445E-01 0.488E-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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860.619 MB (compressed) written to integral file ( 65.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 132580286. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 9 SEGMENT LENGTH: 15998409 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 163675640. AND WROTE 131027627. INTEGRALS IN 381 RECORDS. CPU TIME: 2.52 SEC, REAL TIME: 3.35 SEC
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SORT2 READ 131027627. AND WROTE 132580286. INTEGRALS IN 3283 RECORDS. CPU TIME: 1.66 SEC, REAL TIME: 2.14 SEC
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FILE SIZES: FILE 1: 892.1 MBYTE, FILE 4: 1598.1 MBYTE, TOTAL: 2490.2 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 19 727.36 500 700 610 900 950 970 1002 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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 11.20 11.08 0.01
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REAL TIME * 13.51 SEC
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DISK USED * 2.34 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: 8 ( 5 0 3 0 )
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Number of active orbitals: 7 ( 2 2 2 1 )
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Number of external orbitals: 238 ( 85 44 73 36 )
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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: 1
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Number of CSFs: 136 (313 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=3
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Number of states: 1
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Number of CSFs: 118 (304 determinants, 1225 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1100 ( 16 closed/active, 644 closed/virtual, 0 active/active, 440 active/virtual )
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Total number of variables: 1717
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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 5 4 0 -149.45229113 -149.45229113 -0.00000000 0.00000000 0.00000000 0.00000000 0.42E-09 1.76
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.92E-11)
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Final energy: -149.45229113
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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 2 1 s 0.99936
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2.1 2.00000 0.00000 1 1 s 1.00044
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3.1 2.00000 0.00000 2 2 s 0.75673 2 1 py 0.27378 5 1 s 0.46888 7 1 s 0.45149
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4.1 2.00000 0.00000 1 2 s 0.39726 1 1 pz 0.41000 2 1 pz 0.45913 4 1 s 0.52376
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4 3 s -0.34365 5 1 s -0.41976 7 1 s 0.28899
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5.1 2.00000 0.00000 1 2 s -0.38275 1 1 pz -0.33033 2 1 pz 0.46765 2 1 py 0.25941
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4 1 s -0.57498 4 3 s 0.30867 5 1 s -0.41541 7 1 s 0.52685
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6.1 1.00000 0.00000 1 2 s 0.57281 1 1 pz -0.45483 2 2 s 0.31604 2 1 pz 0.28544
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2 1 py -0.54285
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7.1 1.00000 0.00000 1 2 s 1.12107 1 1 pz -0.76043 2 2 s -0.79987 2 1 pz -0.44713
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2 1 py 1.04805 4 2 s 0.29574 4 3 s 0.41329 7 3 s -0.33600
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1.2 1.00000 0.00000 1 1 px 0.44591 2 1 px 0.74312
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2.2 1.00000 0.00000 1 1 px 0.95262 2 1 px -0.53079
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1.3 2.00000 0.00000 2 1 s 0.99935
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2.3 2.00000 0.00000 2 2 s 0.77729 2 1 py 0.28185 5 1 s 0.44530 7 1 s 0.48866
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3.3 2.00000 0.00000 2 1 py 0.31467 2 1 pz 0.66849 5 1 s -0.62057 7 1 s 0.58163
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4.3 1.00000 0.00000 1 1 py -0.65558 2 2 s -0.38113 2 1 py 0.64959 2 1 pz -0.27530
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5.3 1.00000 0.00000 1 1 py 1.52908 2 2 s -0.81500 2 1 py 1.00155 2 1 pz -0.52394
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5 3 s -0.36325
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1.4 1.00000 0.00000 2 1 px 0.91948
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CI Coefficients of symmetry 1
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=============================
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20 20 20 2 0.96941296
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20 ab 20 2 0.10841759
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20 ba 20 2 -0.10841759
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20 22 20 0 -0.08013835
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20 02 20 2 -0.06433465
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Energy: -149.59589746
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CI Coefficients of symmetry 3
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=============================
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20 2a 20 b 0.67843063
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20 2b 20 a -0.67843063
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20 b2 20 a -0.14664261
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20 a2 20 b 0.14664261
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2b 20 a0 2 -0.06209125
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2a 20 b0 2 0.06209125
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Energy: -149.30868479
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -149.595897462284
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Nuclear energy 79.87835783
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Kinetic energy 149.51679970
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One electron energy -353.97620119
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Two electron energy 124.50194590
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Virial ratio 2.00052902
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.09535391
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Dipole moment /Debye 0.00000000 0.00000000 -0.24236546
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Results for state 1.3
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=====================
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!MCSCF STATE 1.3 Energy -149.308684791467
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Nuclear energy 79.87835783
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Kinetic energy 149.81692811
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One electron energy -353.46564772
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Two electron energy 124.27860510
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Virial ratio 1.99660757
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!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.33765386
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Dipole moment /Debye 0.00000000 0.00000000 -0.85823051
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMZ|1.1> -0.095353906741 au = -0.242365456163 Debye
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!MCSCF expec <1.3|DMZ|1.3> -0.337653860959 au = -0.858230510254 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMY|1.3> 1.491794724653 au = 3.791763980118 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -15.84556 2 1 s 0.99936
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2.1 2.00000 -11.51239 1 1 s 1.00044
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3.1 2.00000 -1.35425 2 2 s 0.75673 2 1 py 0.27378 5 1 s 0.46888 7 1 s 0.45149
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4.1 2.00000 -1.03997 1 2 s 0.39726 1 1 pz 0.41000 2 1 pz 0.45913 4 1 s 0.52376
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4 3 s -0.34365 5 1 s -0.41976 7 1 s 0.28899
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5.1 2.00000 -0.89894 1 2 s -0.38275 1 1 pz -0.33033 2 1 pz 0.46765 2 1 py 0.25941
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4 1 s -0.57498 4 3 s 0.30867 5 1 s -0.41541 7 1 s 0.52685
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6.1 1.98327 -1.18289 1 2 s 0.56952 1 1 pz -0.45260 2 2 s 0.31839 2 1 pz 0.28675
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2 1 py -0.54592
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7.1 0.02561 0.53665 1 2 s 1.12274 1 1 pz -0.76176 2 2 s -0.79893 2 1 pz -0.44629
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2 1 py 1.04645 4 2 s 0.29576 4 3 s 0.41361 7 3 s -0.33584
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1.2 1.95033 -0.77077 1 1 px 0.48236 2 1 px 0.72208
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2.2 0.55067 -0.12883 1 1 px 0.93470 2 1 px -0.55908
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1.3 2.00000 -15.84552 2 1 s 0.99935
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2.3 2.00000 -1.34204 2 2 s 0.77729 2 1 py 0.28185 5 1 s 0.44530 7 1 s 0.48866
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3.3 2.00000 -0.93634 2 1 py 0.31467 2 1 pz 0.66849 5 1 s -0.62057 7 1 s 0.58163
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4.3 1.97599 -1.03582 1 1 py -0.65395 2 2 s -0.38200 2 1 py 0.65065 2 1 pz -0.27585
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5.3 0.01587 0.74987 1 1 py 1.52978 2 2 s -0.81459 2 1 py 1.00086 2 1 pz -0.52364
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5 3 s -0.36320
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1.4 1.49825 -0.58124 2 1 px 0.91948
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Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
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Reoptimze the CI vectors with pseudo canonical orbitals
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CI Coefficients of symmetry 1
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=============================
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20 20 20 2 0.97609101
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20 22 20 0 -0.08019154
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20 02 20 2 -0.07114050
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20 ba 20 2 -0.06843210
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20 ab 20 2 0.06843210
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Energy: -149.59589746
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
20 2a 20 b 0.67234757
|
|
20 2b 20 a -0.67234757
|
|
20 b2 20 a -0.17264246
|
|
20 a2 20 b 0.17264246
|
|
2b 20 a0 2 -0.06488331
|
|
2a 20 b0 2 0.06488331
|
|
|
|
Energy: -149.30868479
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 750.74 500 700 610 900 950 970 1002 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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 14.50 3.30 11.08 0.01
|
|
REAL TIME * 17.05 SEC
|
|
DISK USED * 2.34 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: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 99 conf 136 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6048 conf 20184 CSFs
|
|
N-2 el internal: 3627 conf 18588 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 2 2 1 )
|
|
Number of external orbitals: 238 ( 85 44 73 36 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.98 sec, npass= 1 Memory used: 1.53 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -149.59589746
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20184
|
|
|
|
Number of internal configurations: 2070
|
|
Number of singly external configurations: 1213878
|
|
Number of doubly external configurations: 1048598
|
|
Total number of contracted configurations: 2264546
|
|
Total number of uncontracted configurations: 139591308
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.24D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 79.87835783
|
|
Core energy: -154.85976305
|
|
Zeroth-order valence energy: -18.27083206
|
|
Zeroth-order total energy: -93.25223728
|
|
First-order energy: -56.34366018
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1132539 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 305843 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 1.02901908 -0.00870572 -149.60460319 -0.00870572 -0.47159322 0.29D-01 0.82D-01 1.66
|
|
2 1 1 1.11271420 -0.50790836 -150.10380582 -0.49920264 -0.00077711 0.28D-03 0.21D-03 2.23
|
|
3 1 1 1.11329208 -0.50998513 -150.10588259 -0.00207677 -0.00134901 0.10D-04 0.31D-05 2.80
|
|
4 1 1 1.11352439 -0.51010326 -150.10600072 -0.00011813 -0.00000331 0.30D-06 0.15D-06 3.38
|
|
5 1 1 1.11356525 -0.51011725 -150.10601471 -0.00001399 -0.00003486 0.14D-07 0.52D-08 3.96
|
|
6 1 1 1.11357136 -0.51011923 -150.10601669 -0.00000198 -0.00000037 0.66D-09 0.27D-09 4.54
|
|
7 1 1 1.11357294 -0.51011963 -150.10601710 -0.00000040 -0.00000121 0.37D-10 0.13D-10 5.11
|
|
8 1 1 1.11357318 -0.51011968 -150.10601714 -0.00000004 -0.00000003 0.22D-11 0.80D-12 5.68
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11357318 -0.47604772 -150.07194519
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00362780 0.00142254
|
|
Space S -0.09848633 0.02977673
|
|
Space P -0.37393360 0.08237391
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 12.3% 7.9%
|
|
P 0.4% 45.8% 3.3%
|
|
|
|
Initialization: 26.8%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 5.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00142254 gnorms= 0.02977673 gnormp= 0.08237391 gnorm= 1.11357318
|
|
ecorri= -0.00362780 ecorrs= -0.09848633 ecorrp= -0.37393360 ecorr= -0.51011968
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202022202 0.9760910
|
|
22220/\22202 0.0967775
|
|
222202222200 -0.0801912
|
|
222200222202 -0.0711411
|
|
22220/\22/\2 0.0613461
|
|
2222/2/22\0\ -0.0547127
|
|
222/\/\22202 -0.0516875
|
|
|
|
|
|
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 0.00142254 -0.00362779 0.50234469
|
|
Singles 0.02977673 -0.09848628 -0.21107044
|
|
Pairs 0.08237391 -0.37393357 -0.80139393
|
|
Total 1.11357318 -0.47604763 -0.51011968
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -149.59589746
|
|
Nuclear energy 79.87835783
|
|
Kinetic energy 149.80483189
|
|
One electron energy -353.61701596
|
|
Two electron energy 123.63264099
|
|
Virial quotient -1.00201052
|
|
Correlation energy -0.51011968
|
|
!RSPT2 STATE 1.1 Energy -150.106017141045
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10610806
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.26969978
|
|
|
|
!RSPT expec <1.1|H|1.1> -150.072044524763
|
|
|
|
Correlation energy -0.53022461
|
|
!RSPT3 STATE 1.1 Energy -150.126122075587
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 750.74 500 700 610 900 950 970 1002 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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 30.48 15.98 3.30 11.08 0.01
|
|
REAL TIME * 33.73 SEC
|
|
DISK USED * 2.34 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: 3 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 86 conf 118 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 5878 conf 20044 CSFs
|
|
N-2 el internal: 3310 conf 18426 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 2 2 1 )
|
|
Number of external orbitals: 238 ( 85 44 73 36 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -149.30868479
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20044
|
|
|
|
Number of internal configurations: 2004
|
|
Number of singly external configurations: 1204105
|
|
Number of doubly external configurations: 1048598
|
|
Total number of contracted configurations: 2254707
|
|
Total number of uncontracted configurations: 138330023
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 79.87835783
|
|
Core energy: -154.85976305
|
|
Zeroth-order valence energy: -17.78294801
|
|
Zeroth-order total energy: -92.76435323
|
|
First-order energy: -56.54433157
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1113151 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 304853 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 1.05343564 -0.01603069 -149.32471548 -0.01603069 -0.49774584 0.53D-01 0.85D-01 0.23
|
|
2 1 1 1.14001362 -0.54579409 -149.85447888 -0.52976339 -0.00101987 0.51D-03 0.24D-03 0.80
|
|
3 1 1 1.14226121 -0.54882778 -149.85751257 -0.00303369 -0.00163492 0.17D-04 0.38D-05 1.37
|
|
4 1 1 1.14255854 -0.54897934 -149.85766414 -0.00015157 -0.00001780 0.61D-06 0.20D-06 1.95
|
|
5 1 1 1.14262474 -0.54900159 -149.85768638 -0.00002224 -0.00004389 0.32D-07 0.69D-08 2.52
|
|
6 1 1 1.14263398 -0.54900441 -149.85768920 -0.00000283 -0.00000111 0.17D-08 0.46D-09 3.09
|
|
7 1 1 1.14263665 -0.54900525 -149.85769005 -0.00000084 -0.00000162 0.11D-09 0.20D-10 3.66
|
|
8 1 1 1.14263706 -0.54900534 -149.85769013 -0.00000009 -0.00000007 0.70D-11 0.16D-11 4.23
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.14263706 -0.50621422 -149.81489901
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00505377 0.00264201
|
|
Space S -0.12560847 0.05439677
|
|
Space P -0.37555198 0.08559829
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 15.6% 10.4%
|
|
P 0.5% 61.5% 4.0%
|
|
|
|
Initialization: 1.9%
|
|
Other: 4.3%
|
|
|
|
Total CPU: 4.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00264201 gnorms= 0.05439677 gnormp= 0.08559829 gnorm= 1.14263706
|
|
ecorri= -0.00505377 ecorrs= -0.12560847 ecorrp= -0.37555198 ecorr= -0.54900534
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/2220\ 0.9508431
|
|
22220/22220\ 0.2441533
|
|
2222/2022\02 0.0917588
|
|
2222//\22\02 0.0627595
|
|
222//2\2220\ 0.0533229
|
|
222/020222\2 -0.0530566
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
22220202220\ 4.2 0.0544926
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00264201 -0.00505376 0.53804326
|
|
Singles 0.05439677 -0.12560839 -0.27245263
|
|
Pairs 0.08559829 -0.37555194 -0.81459597
|
|
Total 1.14263706 -0.50621409 -0.54900534
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -149.30868479
|
|
Nuclear energy 79.87835783
|
|
Kinetic energy 150.15506740
|
|
One electron energy -353.13091019
|
|
Two electron energy 123.39486223
|
|
Virial quotient -0.99801953
|
|
Correlation energy -0.54900534
|
|
!RSPT2 STATE 1.3 Energy -149.857690131981
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.29907330
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.76016850
|
|
|
|
!RSPT expec <1.3|H|1.3> -149.792069697995
|
|
|
|
Correlation energy -0.55233353
|
|
!RSPT3 STATE 1.3 Energy -149.861018325288
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 750.74 500 700 610 900 950 970 1002 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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 44.91 14.43 15.98 3.30 11.08 0.01
|
|
REAL TIME * 48.73 SEC
|
|
DISK USED * 2.34 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: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 99 conf 136 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6048 conf 20184 CSFs
|
|
N-2 el internal: 3627 conf 18588 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 2 2 1 )
|
|
Number of external orbitals: 238 ( 85 44 73 36 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -149.59589746
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20184
|
|
|
|
Number of internal configurations: 2070
|
|
Number of singly external configurations: 1213878
|
|
Number of doubly external configurations: 1048598
|
|
Total number of contracted configurations: 2264546
|
|
Total number of uncontracted configurations: 139591308
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.24D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 79.87835783
|
|
Core energy: -154.85976305
|
|
Zeroth-order valence energy: -13.81253607
|
|
Zeroth-order total energy: -88.79394129
|
|
First-order energy: -60.80195617
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1132539 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 305843 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 1.02830674 -0.00849202 -149.60438948 -0.00849202 -0.47038865 0.28D-01 0.82D-01 0.24
|
|
2 1 1 1.11180688 -0.50647583 -150.10237329 -0.49798381 -0.00082154 0.26D-03 0.21D-03 0.82
|
|
3 1 1 1.11236819 -0.50851411 -150.10441158 -0.00203828 -0.00132270 0.95D-05 0.30D-05 1.39
|
|
4 1 1 1.11259762 -0.50863002 -150.10452748 -0.00011590 -0.00000549 0.27D-06 0.15D-06 1.96
|
|
5 1 1 1.11263724 -0.50864356 -150.10454103 -0.00001355 -0.00003369 0.13D-07 0.50D-08 2.54
|
|
6 1 1 1.11264329 -0.50864552 -150.10454298 -0.00000196 -0.00000048 0.58D-09 0.26D-09 3.12
|
|
7 1 1 1.11264480 -0.50864591 -150.10454337 -0.00000039 -0.00000115 0.32D-10 0.13D-10 3.69
|
|
8 1 1 1.11264503 -0.50864595 -150.10454341 -0.00000004 -0.00000004 0.19D-11 0.74D-12 4.26
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11264503 -0.47485244 -150.07074990
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00359320 0.00139101
|
|
Space S -0.09773430 0.02912587
|
|
Space P -0.37352494 0.08212816
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 16.0% 10.6%
|
|
P 0.5% 61.0% 4.0%
|
|
|
|
Initialization: 2.1%
|
|
Other: 4.2%
|
|
|
|
Total CPU: 4.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00139101 gnorms= 0.02912587 gnormp= 0.08212816 gnorm= 1.11264503
|
|
ecorri= -0.00359320 ecorrs= -0.09773430 ecorrp= -0.37352494 ecorr= -0.50864595
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202022202 0.9760910
|
|
22220/\22202 0.0967775
|
|
222202222200 -0.0801912
|
|
222200222202 -0.0711411
|
|
22220/\22/\2 0.0613461
|
|
2222/2/22\0\ -0.0547127
|
|
222/\/\22202 -0.0516875
|
|
|
|
|
|
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 0.00139101 -0.00359318 0.50094805
|
|
Singles 0.02912587 -0.09773426 -0.20937934
|
|
Pairs 0.08212816 -0.37352491 -0.80021466
|
|
Total 1.11264503 -0.47485235 -0.50864595
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -149.59589746
|
|
Nuclear energy 79.87835783
|
|
Kinetic energy 149.81073585
|
|
One electron energy -353.62782981
|
|
Two electron energy 123.64492857
|
|
Virial quotient -1.00196119
|
|
Correlation energy -0.50864595
|
|
!RSPT2 STATE 1.1 Energy -150.104543413053
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10381940
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.26388258
|
|
|
|
!RSPT expec <1.1|H|1.1> -150.072403109262
|
|
|
|
Correlation energy -0.53018166
|
|
!RSPT3 STATE 1.1 Energy -150.126079118977
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 750.74 500 700 610 900 950 970 1002 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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 59.49 14.58 14.43 15.98 3.30 11.08 0.01
|
|
REAL TIME * 63.88 SEC
|
|
DISK USED * 2.34 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: 3 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 86 conf 118 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 5878 conf 20044 CSFs
|
|
N-2 el internal: 3310 conf 18426 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 2 2 1 )
|
|
Number of external orbitals: 238 ( 85 44 73 36 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -149.30868479
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20044
|
|
|
|
Number of internal configurations: 2004
|
|
Number of singly external configurations: 1204105
|
|
Number of doubly external configurations: 1048598
|
|
Total number of contracted configurations: 2254707
|
|
Total number of uncontracted configurations: 138330023
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 79.87835783
|
|
Core energy: -154.85976305
|
|
Zeroth-order valence energy: -13.57243520
|
|
Zeroth-order total energy: -88.55384041
|
|
First-order energy: -60.75484438
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1113151 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 304853 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 1.04084996 -0.01225499 -149.32093978 -0.01225499 -0.48611617 0.41D-01 0.82D-01 0.24
|
|
2 1 1 1.12525992 -0.52952554 -149.83821033 -0.51727056 -0.00113624 0.37D-03 0.21D-03 0.81
|
|
3 1 1 1.12708949 -0.53217804 -149.84086284 -0.00265250 -0.00144790 0.12D-04 0.33D-05 1.38
|
|
4 1 1 1.12735716 -0.53231079 -149.84099558 -0.00013274 -0.00002027 0.35D-06 0.16D-06 1.96
|
|
5 1 1 1.12740741 -0.53232772 -149.84101251 -0.00001693 -0.00003636 0.16D-07 0.54D-08 2.52
|
|
6 1 1 1.12741502 -0.53233015 -149.84101495 -0.00000244 -0.00000111 0.71D-09 0.30D-09 3.10
|
|
7 1 1 1.12741690 -0.53233064 -149.84101543 -0.00000048 -0.00000124 0.41D-10 0.14D-10 3.67
|
|
8 1 1 1.12741721 -0.53233070 -149.84101549 -0.00000006 -0.00000007 0.23D-11 0.92D-12 4.23
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12741721 -0.49410554 -149.80279033
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00461100 0.00211302
|
|
Space S -0.11740954 0.04200839
|
|
Space P -0.37208500 0.08329581
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 15.8% 10.6%
|
|
P 0.5% 61.0% 4.0%
|
|
|
|
Initialization: 2.1%
|
|
Other: 4.0%
|
|
|
|
Total CPU: 4.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00211302 gnorms= 0.04200839 gnormp= 0.08329581 gnorm= 1.12741721
|
|
ecorri= -0.00461100 ecorrs= -0.11740954 ecorrp= -0.37208500 ecorr= -0.53233070
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/2220\ 0.9508431
|
|
22220/22220\ 0.2441533
|
|
2222/2022\02 0.0917588
|
|
2222//\22\02 0.0627595
|
|
222//2\2220\ 0.0533229
|
|
222/020222\2 -0.0530566
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00211302 -0.00461099 0.52239517
|
|
Singles 0.04200839 -0.11740949 -0.25298517
|
|
Pairs 0.08329581 -0.37208497 -0.80174070
|
|
Total 1.12741721 -0.49410544 -0.53233070
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -149.30868479
|
|
Nuclear energy 79.87835783
|
|
Kinetic energy 150.16782977
|
|
One electron energy -353.18650188
|
|
Two electron energy 123.46712856
|
|
Virial quotient -0.99782367
|
|
Correlation energy -0.53233070
|
|
!RSPT2 STATE 1.3 Energy -149.841015490027
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.31750442
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.80701575
|
|
|
|
!RSPT expec <1.3|H|1.3> -149.796308196189
|
|
|
|
Correlation energy -0.54975504
|
|
!RSPT3 STATE 1.3 Energy -149.858439827628
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 750.74 500 700 610 900 950 970 1002 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 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 73.98 14.49 14.58 14.43 15.98 3.30 11.08 0.01
|
|
REAL TIME * 78.97 SEC
|
|
DISK USED * 2.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -149.858439827628
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-149.85843983 -150.12607912 -149.86101833 -150.12612208 -149.30868479
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|