1181 lines
49 KiB
Plaintext
1181 lines
49 KiB
Plaintext
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Working directory : /state/partition1/1191659/molpro.7wQiaaI3rk/
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Global scratch directory : /state/partition1/1191659/molpro.7wQiaaI3rk/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1191659/molpro.7wQiaaI3rk/
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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= 0.01 sec
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***,acetaldehyde, CASPT3(6,5)/aug-cc-pVTZ S0 and S1(n,pi*) calculation
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memory,2000,m
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file,2,acet_cas5_avtz.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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7
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.00234503 0.00000000 0.87125063
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C -1.75847785 0.00000000 -1.34973671
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O 2.27947397 0.00000000 0.71968028
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H -0.92904537 0.00000000 2.73929404
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H -2.97955463 1.66046488 -1.25209463
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H -2.97955463 -1.66046488 -1.25209463
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H -0.70043433 0.00000000 -3.11066412}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,3
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closed,8,1
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wf,24,1,0
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wf,24,2,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,24,1,0}
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{RS3,shift=0.3
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wf,24,2,0}
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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,24,2,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * acetaldehyde, CASPT3(6,5)/aug-cc-pVTZ S0 and S1(n,pi*) calculation
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64 bit serial version DATE: 06-Dec-21 TIME: 09:03:21
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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 acet_cas5_avtz.wfu assigned. Implementation=df Size= 22.28 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 = RS2
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_DMX = -0.52428671
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_DMZ = -0.06204214
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_DMX_SCF = -0.70592522
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.04802332
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_HOMO = 10.10000000
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_EHOMO = -0.33708241
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_LUMO = 3.20000000
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_ELUMO = 0.29442782
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_EMP2 = -153.38218298
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_ENERGR = -152.86634471
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_ENERGU = -153.34619395
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_ENERGY = -153.38218298
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_ENERGY_METHOD = RS2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -152.95116613
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_ENUC = 69.77934997
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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 = 07-Oct-21
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_LASTORB = MCSCF
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_PGROUP = Cs
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_TIME = 16:41:37
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_DMX_CC(1:2) = 8.27664932 8.27664932
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 4.49825733 4.49825733
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_DMX_NUC(1:2) = 0.08226552 0.08226552
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.01096642 0.01096642
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_SYM_CATION = 1.00000000
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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 22.28 500 610 700 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 * 0.51 SEC
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DISK USED * 33.77 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O 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 -0.002345030 0.000000000 0.871250630
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2 C 6.00 -1.758477850 0.000000000 -1.349736710
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3 O 8.00 2.279473970 0.000000000 0.719680280
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4 H 1.00 -0.929045370 0.000000000 2.739294040
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5 H 1.00 -2.979554630 1.660464880 -1.252094630
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6 H 1.00 -2.979554630 -1.660464880 -1.252094630
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7 H 1.00 -0.700434330 0.000000000 -3.110664120
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Bond lengths in Bohr (Angstrom)
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1-2 2.831393163 1-3 2.286847507 1-4 2.085272093 2-5 2.063420969 2-6 2.063420969
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( 1.498308737) ( 1.210147585) ( 1.103478470) ( 1.091915353) ( 1.091915353)
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2-7 2.054342093
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( 1.087111019)
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Bond angles
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1-2-5 109.26393117 1-2-6 109.26393117 1-2-7 110.66728685 2-1-3 124.53308994
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2-1-4 115.28148396 3-1-4 120.18542610 5-2-6 107.16539402 5-2-7 110.20264142
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6-2-7 110.20264142
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NUCLEAR CHARGE: 24
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NUMBER OF PRIMITIVE AOS: 309
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NUMBER OF SYMMETRY AOS: 274
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NUMBER OF CONTRACTIONS: 230 ( 145A' + 85A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 16 ( 12A' + 4A" )
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NUCLEAR REPULSION ENERGY 69.77934997
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Eigenvalues of metric
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1 0.297E-04 0.482E-04 0.633E-04 0.960E-04 0.128E-03 0.273E-03 0.362E-03 0.602E-03
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2 0.931E-04 0.649E-03 0.983E-03 0.146E-02 0.322E-02 0.367E-02 0.407E-02 0.536E-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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1020.789 MB (compressed) written to integral file ( 60.9%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 178772270. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 209593537. AND WROTE 176902000. INTEGRALS IN 512 RECORDS. CPU TIME: 2.01 SEC, REAL TIME: 3.04 SEC
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SORT2 READ 176902000. AND WROTE 178772270. INTEGRALS IN 3894 RECORDS. CPU TIME: 1.94 SEC, REAL TIME: 2.55 SEC
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FILE SIZES: FILE 1: 1052.3 MBYTE, FILE 4: 2147.5 MBYTE, TOTAL: 3199.8 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 19 885.75 500 700 610 900 950 970 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 22.28 500 610 700 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 * 10.61 10.49 0.01
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REAL TIME * 13.67 SEC
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DISK USED * 3.00 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: 9 ( 8 1 )
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Number of active orbitals: 5 ( 3 2 )
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Number of external orbitals: 216 ( 134 82 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 28 (52 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 22 (48 determinants, 100 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (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: 1746 ( 26 closed/active, 1154 closed/virtual, 0 active/active, 566 active/virtual )
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Total number of variables: 1846
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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 4 4 0 -152.95116613 -152.95116613 0.00000000 0.00000000 0.00000000 0.00000000 0.22E-10 2.21
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.87E-11)
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Final energy: -152.95116613
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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 3 1 s 0.99825
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2.1 2.00000 0.00000 1 1 s 1.00023
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3.1 2.00000 0.00000 2 1 s 1.00049
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4.1 2.00000 0.00000 3 2 s 0.87106 3 1 px 0.29608
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5.1 2.00000 0.00000 1 2 s 0.34942 2 2 s 0.71444 3 2 s -0.26417 5 1 s 0.40664
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7 1 s 0.27390
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6.1 2.00000 0.00000 1 2 s 0.55328 1 1 px -0.25585 1 1 pz 0.25802 2 2 s -0.28010
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2 1 pz 0.26567 4 1 s 0.59472 4 3 s -0.29245 5 1 s -0.25687
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7 1 s -0.30229
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7.1 2.00000 0.00000 1 1 pz -0.48105 2 1 px 0.57109 4 1 s -0.28666 5 1 s -0.53151
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8.1 2.00000 0.00000 1 1 pz -0.34650 2 1 px -0.26576 2 1 pz 0.55713 4 1 s -0.34502
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5 1 s 0.29120 7 1 s -0.68783 7 3 s 0.33472
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9.1 1.00000 0.00000 1 2 s -0.38534 1 1 px -0.57653 3 1 px 0.75753
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10.1 1.00000 0.00000 3 1 pz 0.91980 4 1 s -0.27328
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11.1 1.00000 0.00000 1 2 s -0.94797 1 5 s -0.42718 1 1 px -1.15363 3 2 s 0.68337
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3 4 s 0.51571 3 5 s 0.52751 3 1 px -1.22858
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1.2 2.00000 0.00000 2 1 py 0.65853 5 1 s 0.83770 5 3 s -0.37973
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2.2 1.00000 0.00000 1 1 py 0.43541 3 1 py 0.79898
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3.2 1.00000 0.00000 1 1 py 0.87849 3 1 py -0.59579
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CI Coefficients of symmetry 1
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=============================
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220 20 0.95507774
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220 ba -0.15643237
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220 ab 0.15643237
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220 02 -0.15215882
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022 20 -0.06257063
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a2b ba 0.05204663
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b2a ab 0.05204663
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Energy: -153.03598756
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CI Coefficients of symmetry 2
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=============================
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2a0 2b 0.69426487
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2b0 2a -0.69426487
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2a0 b2 0.11240375
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2b0 a2 -0.11240375
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Energy: -152.86634471
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -153.035987561128
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Nuclear energy 69.77934997
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Kinetic energy 152.96869203
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One electron energy -346.05408161
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Two electron energy 123.23874408
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Virial ratio 2.00043993
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!MCSCF STATE 1.1 Dipole moment -1.01698730 0.00000000 -0.05908054
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Dipole moment /Debye -2.58492389 0.00000000 -0.15016776
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -152.866344706225
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Nuclear energy 69.77934997
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Kinetic energy 153.17212638
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One electron energy -345.72922353
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Two electron energy 123.08352886
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Virial ratio 1.99800367
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!MCSCF STATE 1.2 Dipole moment -0.51145813 0.00000000 -0.06747166
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Dipole moment /Debye -1.29999690 0.00000000 -0.17149586
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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|DMX|1.1> -1.016987304588 au = -2.584923894720 Debye
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!MCSCF expec <1.2|DMX|1.2> -0.511458129858 au = -1.299996897753 Debye
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!MCSCF expec <1.1|DMZ|1.1> -0.059080541596 au = -0.150167758236 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.067471662954 au = -0.171495861354 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|1.2> 0.004754328185 au = 0.012084296896 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 -20.59578 3 1 s 0.99825
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2.1 2.00000 -11.27072 1 1 s 1.00023
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3.1 2.00000 -11.23461 2 1 s 1.00049
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4.1 2.00000 -1.16720 3 2 s 0.87106 3 1 px 0.29608
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5.1 2.00000 -1.00577 1 2 s 0.34942 2 2 s 0.71444 3 2 s -0.26417 5 1 s 0.40664
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7 1 s 0.27390
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6.1 2.00000 -0.76849 1 2 s 0.55328 1 1 px -0.25585 1 1 pz 0.25802 2 2 s -0.28010
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2 1 pz 0.26567 4 1 s 0.59472 4 3 s -0.29245 5 1 s -0.25687
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7 1 s -0.30229
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7.1 2.00000 -0.61668 1 1 pz -0.48105 2 1 px 0.57109 4 1 s -0.28666 5 1 s -0.53151
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8.1 2.00000 -0.55385 1 1 pz -0.34650 2 1 px -0.26576 2 1 pz 0.55713 4 1 s -0.34502
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5 1 s 0.29120 7 1 s -0.68783 7 3 s 0.33472
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9.1 1.98236 -0.91478 1 2 s -0.38534 1 1 px -0.57653 3 1 px 0.75753
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10.1 1.49955 -0.35724 3 1 pz 0.91980 4 1 s -0.27328
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11.1 0.01810 1.01971 1 2 s -0.94797 1 5 s -0.42718 1 1 px -1.15363 3 2 s 0.68337
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3 4 s 0.51571 3 5 s 0.52751 3 1 px -1.22858
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1.2 2.00000 -0.57404 2 1 py 0.65853 5 1 s 0.83770 5 3 s -0.37973
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2.2 1.93297 -0.55507 1 1 py 0.43541 3 1 py 0.79898
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3.2 0.56702 0.06235 1 1 py 0.87849 3 1 py -0.59579
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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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220 20 0.95507774
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220 ab 0.15643237
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220 ba -0.15643237
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220 02 -0.15215882
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022 20 -0.06257063
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b2a ab 0.05204663
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a2b ba 0.05204663
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Energy: -153.03598756
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CI Coefficients of symmetry 2
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=============================
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2a0 2b 0.69426487
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2b0 2a -0.69426487
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2a0 b2 0.11240375
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2b0 a2 -0.11240375
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Energy: -152.86634471
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 918.85 500 700 610 900 950 970 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 22.28 500 610 700 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 * 14.62 4.01 10.49 0.01
|
|
REAL TIME * 17.98 SEC
|
|
DISK USED * 3.00 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 540 conf 755 CSFs
|
|
N-1 el internal: 951 conf 2235 CSFs
|
|
N-2 el internal: 876 conf 3263 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 6 ( 5 1 )
|
|
Number of active orbitals: 5 ( 3 2 )
|
|
Number of external orbitals: 216 ( 134 82 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Valence orbitals related to previous ones by unitary transformation. Operators transformed.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.03598756
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.22D-02
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 2235
|
|
|
|
Number of internal configurations: 392
|
|
Number of singly external configurations: 241510
|
|
Number of doubly external configurations: 1429432
|
|
Total number of contracted configurations: 1671334
|
|
Total number of uncontracted configurations: 38902486
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.77934997
|
|
Core energy: -154.13506242
|
|
Zeroth-order valence energy: -13.06827874
|
|
Zeroth-order total energy: -97.42399119
|
|
First-order energy: -55.61199637
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 339452 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 246533 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 1.02454358 -0.00736307 -153.04335064 -0.00736307 -0.47085539 0.25D-01 0.90D-01 0.94
|
|
2 1 1 1.11429496 -0.50617300 -153.54216056 -0.49880992 0.00048379 0.38D-03 0.18D-03 1.18
|
|
3 1 1 1.11518142 -0.50827327 -153.54426083 -0.00210028 -0.00143746 0.16D-04 0.31D-05 1.42
|
|
4 1 1 1.11535842 -0.50838687 -153.54437444 -0.00011360 0.00003479 0.69D-06 0.22D-06 1.67
|
|
5 1 1 1.11540226 -0.50840286 -153.54439042 -0.00001599 -0.00005044 0.46D-07 0.84D-08 1.91
|
|
6 1 1 1.11540751 -0.50840464 -153.54439220 -0.00000178 0.00000134 0.29D-08 0.65D-09 2.15
|
|
7 1 1 1.11540976 -0.50840528 -153.54439284 -0.00000064 -0.00000245 0.23D-09 0.35D-10 2.39
|
|
8 1 1 1.11540998 -0.50840533 -153.54439289 -0.00000005 0.00000006 0.18D-10 0.29D-11 2.64
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11540998 -0.47378234 -153.50976990
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00314371 0.00130122
|
|
Space S -0.08095546 0.02432323
|
|
Space P -0.38968316 0.08978553
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.4%
|
|
S 5.7% 2.7%
|
|
P 0.8% 39.8% 12.9%
|
|
|
|
Initialization: 33.7%
|
|
Other: 4.2%
|
|
|
|
Total CPU: 2.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00130122 gnorms= 0.02432323 gnormp= 0.08978553 gnorm= 1.11540998
|
|
ecorri= -0.00314371 ecorrs= -0.08095546 ecorrp= -0.38968316 ecorr= -0.50840533
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222220220 0.9550777
|
|
222222202/\ 0.2212288
|
|
22222220202 -0.1521589
|
|
22222/2\2/\ -0.0859957
|
|
22222022220 -0.0625706
|
|
|
|
|
|
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 0.00130122 -0.00314371 0.50165825
|
|
Singles 0.02432323 -0.08095535 -0.17374291
|
|
Pairs 0.08978553 -0.38968310 -0.83632067
|
|
Total 1.11540998 -0.47378216 -0.50840533
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.03598756
|
|
Nuclear energy 69.77934997
|
|
Kinetic energy 153.25426853
|
|
One electron energy -345.72940925
|
|
Two electron energy 122.40566639
|
|
Virial quotient -1.00189309
|
|
Correlation energy -0.50840533
|
|
!RSPT2 STATE 1.1 Energy -153.544392890895
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.99016228 0.00000000 -0.07604476
|
|
Dipole moment /Debye -2.51674148 0.00000000 -0.19328651
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.512589489658
|
|
|
|
Correlation energy -0.53160656
|
|
!RSPT3 STATE 1.1 Energy -153.567594124504
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 918.85 500 700 610 900 950 970 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 22.28 500 610 700 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 * 23.69 9.07 4.01 10.49 0.01
|
|
REAL TIME * 27.60 SEC
|
|
DISK USED * 3.00 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 20 conf 22 CSFs
|
|
N elec internal: 540 conf 755 CSFs
|
|
N-1 el internal: 951 conf 2235 CSFs
|
|
N-2 el internal: 752 conf 3148 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 6 ( 5 1 )
|
|
Number of active orbitals: 5 ( 3 2 )
|
|
Number of external orbitals: 216 ( 134 82 )
|
|
|
|
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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.86634471
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.48D-03
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 2235
|
|
|
|
Number of internal configurations: 363
|
|
Number of singly external configurations: 241250
|
|
Number of doubly external configurations: 1429432
|
|
Total number of contracted configurations: 1671045
|
|
Total number of uncontracted configurations: 37506581
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.77934997
|
|
Core energy: -154.13506242
|
|
Zeroth-order valence energy: -12.66413640
|
|
Zeroth-order total energy: -97.01984885
|
|
First-order energy: -55.84649586
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 336018 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 246371 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 1.03188509 -0.00956553 -152.87591023 -0.00956553 -0.48124557 0.32D-01 0.91D-01 0.13
|
|
2 1 1 1.12587462 -0.52362741 -153.38997211 -0.51406188 -0.00033087 0.51D-03 0.18D-03 0.37
|
|
3 1 1 1.12712791 -0.52613189 -153.39247660 -0.00250448 -0.00156748 0.20D-04 0.37D-05 0.62
|
|
4 1 1 1.12737685 -0.52627734 -153.39262205 -0.00014545 0.00000366 0.93D-06 0.25D-06 0.87
|
|
5 1 1 1.12743998 -0.52629966 -153.39264436 -0.00002232 -0.00005638 0.56D-07 0.11D-07 1.12
|
|
6 1 1 1.12744808 -0.52630236 -153.39264706 -0.00000270 -0.00000017 0.38D-08 0.86D-09 1.38
|
|
7 1 1 1.12745135 -0.52630326 -153.39264797 -0.00000091 -0.00000278 0.27D-09 0.48D-10 1.63
|
|
8 1 1 1.12745176 -0.52630335 -153.39264806 -0.00000009 -0.00000003 0.22D-10 0.44D-11 1.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12745176 -0.48806783 -153.35441253
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00543022 0.00293050
|
|
Space S -0.09485839 0.03302538
|
|
Space P -0.38777921 0.09149587
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.0%
|
|
S 6.9% 3.7%
|
|
P 1.6% 59.3% 18.0%
|
|
|
|
Initialization: 4.2%
|
|
Other: 6.3%
|
|
|
|
Total CPU: 1.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00293050 gnorms= 0.03302538 gnormp= 0.09149587 gnorm= 1.12745176
|
|
ecorri= -0.00543022 ecorrs= -0.09485839 ecorrp= -0.38777921 ecorr= -0.52630335
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/022\ 0.9818388
|
|
222222/02\2 0.1589629
|
|
222220/222\ -0.0686281
|
|
22222//\2\2 -0.0543778
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00293050 -0.00543020 0.51459188
|
|
Singles 0.03302538 -0.09485826 -0.20457917
|
|
Pairs 0.09149587 -0.38777914 -0.83631606
|
|
Total 1.12745176 -0.48806760 -0.52630335
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.86634471
|
|
Nuclear energy 69.77934997
|
|
Kinetic energy 153.51901473
|
|
One electron energy -345.44334916
|
|
Two electron energy 122.27135113
|
|
Virial quotient -0.99917687
|
|
Correlation energy -0.52630335
|
|
!RSPT2 STATE 1.2 Energy -153.392648058867
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.52774244 0.00000000 -0.06272247
|
|
Dipole moment /Debye -1.34138749 0.00000000 -0.15942463
|
|
|
|
!RSPT expec <1.2|H|1.2> -153.344730693265
|
|
|
|
Correlation energy -0.53935714
|
|
!RSPT3 STATE 1.2 Energy -153.405701847535
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 918.85 500 700 610 900 950 970 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 22.28 500 610 700 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 * 32.06 8.37 9.07 4.01 10.49 0.01
|
|
REAL TIME * 36.41 SEC
|
|
DISK USED * 3.00 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 540 conf 755 CSFs
|
|
N-1 el internal: 951 conf 2235 CSFs
|
|
N-2 el internal: 876 conf 3263 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 6 ( 5 1 )
|
|
Number of active orbitals: 5 ( 3 2 )
|
|
Number of external orbitals: 216 ( 134 82 )
|
|
|
|
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 -153.03598756
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.22D-02
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 2235
|
|
|
|
Number of internal configurations: 392
|
|
Number of singly external configurations: 241510
|
|
Number of doubly external configurations: 1429432
|
|
Total number of contracted configurations: 1671334
|
|
Total number of uncontracted configurations: 38902486
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.77934997
|
|
Core energy: -154.13506242
|
|
Zeroth-order valence energy: -8.62821000
|
|
Zeroth-order total energy: -92.98392245
|
|
First-order energy: -60.05206511
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 339452 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 246533 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 1.02312625 -0.00693787 -153.04292544 -0.00693787 -0.46892311 0.23D-01 0.89D-01 0.13
|
|
2 1 1 1.11289068 -0.50405952 -153.54004708 -0.49712165 0.00025692 0.32D-03 0.18D-03 0.37
|
|
3 1 1 1.11373548 -0.50607338 -153.54206094 -0.00201386 -0.00136775 0.14D-04 0.29D-05 0.62
|
|
4 1 1 1.11391770 -0.50618477 -153.54217233 -0.00011139 0.00002078 0.52D-06 0.21D-06 0.87
|
|
5 1 1 1.11395902 -0.50619976 -153.54218732 -0.00001499 -0.00004659 0.33D-07 0.78D-08 1.12
|
|
6 1 1 1.11396464 -0.50620163 -153.54218919 -0.00000187 0.00000046 0.19D-08 0.58D-09 1.37
|
|
7 1 1 1.11396671 -0.50620221 -153.54218977 -0.00000058 -0.00000219 0.14D-09 0.31D-10 1.62
|
|
8 1 1 1.11396695 -0.50620227 -153.54218983 -0.00000006 0.00000000 0.92D-11 0.25D-11 1.86
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11396695 -0.47201218 -153.50799974
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00307425 0.00123853
|
|
Space S -0.07977953 0.02324551
|
|
Space P -0.38915841 0.08948291
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 5.9% 3.8%
|
|
P 1.6% 59.7% 17.2%
|
|
|
|
Initialization: 3.2%
|
|
Other: 7.5%
|
|
|
|
Total CPU: 1.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00123853 gnorms= 0.02324551 gnormp= 0.08948291 gnorm= 1.11396695
|
|
ecorri= -0.00307425 ecorrs= -0.07977953 ecorrp= -0.38915841 ecorr= -0.50620227
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222220220 0.9550777
|
|
222222202/\ 0.2212288
|
|
22222220202 -0.1521589
|
|
22222/2\2/\ -0.0859957
|
|
22222022220 -0.0625706
|
|
|
|
|
|
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 0.00123853 -0.00307424 0.49960825
|
|
Singles 0.02324551 -0.07977943 -0.17111657
|
|
Pairs 0.08948291 -0.38915835 -0.83469395
|
|
Total 1.11396695 -0.47201203 -0.50620227
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.03598756
|
|
Nuclear energy 69.77934997
|
|
Kinetic energy 153.26309054
|
|
One electron energy -345.73957838
|
|
Two electron energy 122.41803858
|
|
Virial quotient -1.00182105
|
|
Correlation energy -0.50620227
|
|
!RSPT2 STATE 1.1 Energy -153.542189831167
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.99569352 0.00000000 -0.07168102
|
|
Dipole moment /Debye -2.53080048 0.00000000 -0.18219499
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.512702882887
|
|
|
|
Correlation energy -0.53104513
|
|
!RSPT3 STATE 1.1 Energy -153.567032692445
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 918.85 500 700 610 900 950 970 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 22.28 500 610 700 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 * 40.41 8.35 8.37 9.07 4.01 10.49 0.01
|
|
REAL TIME * 45.23 SEC
|
|
DISK USED * 3.00 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 20 conf 22 CSFs
|
|
N elec internal: 540 conf 755 CSFs
|
|
N-1 el internal: 951 conf 2235 CSFs
|
|
N-2 el internal: 752 conf 3148 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 6 ( 5 1 )
|
|
Number of active orbitals: 5 ( 3 2 )
|
|
Number of external orbitals: 216 ( 134 82 )
|
|
|
|
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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.86634471
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.48D-03
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 2235
|
|
|
|
Number of internal configurations: 363
|
|
Number of singly external configurations: 241250
|
|
Number of doubly external configurations: 1429432
|
|
Total number of contracted configurations: 1671045
|
|
Total number of uncontracted configurations: 37506581
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.77934997
|
|
Core energy: -154.13506242
|
|
Zeroth-order valence energy: -8.42901431
|
|
Zeroth-order total energy: -92.78472676
|
|
First-order energy: -60.08161794
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 336018 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 246371 words, CPU-time: 0.01 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 1.02702393 -0.00810718 -152.87445189 -0.00810718 -0.47358568 0.27D-01 0.89D-01 0.12
|
|
2 1 1 1.11873174 -0.51351163 -153.37985633 -0.50540445 -0.00040456 0.37D-03 0.16D-03 0.37
|
|
3 1 1 1.11968447 -0.51569256 -153.38203726 -0.00218093 -0.00138259 0.14D-04 0.31D-05 0.62
|
|
4 1 1 1.11990654 -0.51581846 -153.38216316 -0.00012590 -0.00000303 0.54D-06 0.20D-06 0.87
|
|
5 1 1 1.11995403 -0.51583533 -153.38218004 -0.00001688 -0.00004639 0.32D-07 0.79D-08 1.12
|
|
6 1 1 1.11996089 -0.51583759 -153.38218229 -0.00000225 -0.00000053 0.18D-08 0.56D-09 1.37
|
|
7 1 1 1.11996314 -0.51583821 -153.38218291 -0.00000062 -0.00000212 0.12D-09 0.29D-10 1.62
|
|
8 1 1 1.11996345 -0.51583828 -153.38218298 -0.00000007 -0.00000005 0.82D-11 0.23D-11 1.88
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11996345 -0.47984924 -153.34619395
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00493722 0.00229519
|
|
Space S -0.09000170 0.02800673
|
|
Space P -0.38491032 0.08966153
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 7.4% 3.7%
|
|
P 1.1% 59.0% 19.1%
|
|
|
|
Initialization: 4.3%
|
|
Other: 4.8%
|
|
|
|
Total CPU: 1.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00229519 gnorms= 0.02800673 gnormp= 0.08966153 gnorm= 1.11996345
|
|
ecorri= -0.00493722 ecorrs= -0.09000170 ecorrp= -0.38491032 ecorr= -0.51583828
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/022\ 0.9818388
|
|
222222/02\2 0.1589629
|
|
222220/222\ -0.0686281
|
|
22222//\2\2 -0.0543778
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00229519 -0.00493721 0.50522309
|
|
Singles 0.02800673 -0.09000161 -0.19350369
|
|
Pairs 0.08966153 -0.38491027 -0.82755769
|
|
Total 1.11996345 -0.47984908 -0.51583828
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.86634471
|
|
Nuclear energy 69.77934997
|
|
Kinetic energy 153.51396363
|
|
One electron energy -345.45490312
|
|
Two electron energy 122.29337016
|
|
Virial quotient -0.99914157
|
|
Correlation energy -0.51583828
|
|
!RSPT2 STATE 1.2 Energy -153.382182984694
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.52428671 0.00000000 -0.06204214
|
|
Dipole moment /Debye -1.33260389 0.00000000 -0.15769538
|
|
|
|
!RSPT expec <1.2|H|1.2> -153.346153553854
|
|
|
|
Correlation energy -0.53736839
|
|
!RSPT3 STATE 1.2 Energy -153.403713093644
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 918.85 500 700 610 900 950 970 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 22.28 500 610 700 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 * 48.76 8.35 8.35 8.37 9.07 4.01 10.49 0.01
|
|
REAL TIME * 54.03 SEC
|
|
DISK USED * 3.00 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -153.403713093644
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-153.40371309 -153.56703269 -153.40570185 -153.56759412 -152.86634471
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|