1193 lines
49 KiB
Plaintext
1193 lines
49 KiB
Plaintext
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Working directory : /state/partition1/1192712/molpro.CH1mqJAZO4/
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Global scratch directory : /state/partition1/1192712/molpro.CH1mqJAZO4/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192712/molpro.CH1mqJAZO4/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,CH3NO, CASPT3(8,6)/aug-cc-pVTZ S0,1A" calculation (nO, nN, piNO, pi*NO, sigmaNO,
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memory,2000,m
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file,2,nitroso_sa2cas6_avtz_1as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S1 optimised geometry
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C 1.86306273 0.00000000 -1.06035094
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N 0.00638693 0.00000000 1.02546010
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O -2.26923072 0.00000000 0.47699489
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H 3.72600129 0.00000000 -0.21094854
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H 1.58491147 1.68964774 -2.20977225
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H 1.58491147 -1.68964774 -2.20977225}
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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,7,1
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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= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * CH3NO, CASPT3(8,6)/aug-cc-pVTZ S0,1A" calculation (nO, nN, piNO, pi*NO
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64 bit serial version DATE: 10-Dec-21 TIME: 22:34:20
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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 nitroso_sa2cas6_avtz_1as.wfu assigned. Implementation=df Size= 22.09 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(1:2) = 0.73955212 0.74081461
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.62565992 -0.58972350
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_DMX_SCF = 0.49249772
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.57290076
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_HOMO = 10.10000000
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_EHOMO = -0.30156529
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_LUMO = 3.20000000
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_ELUMO = 0.22712302
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_ENERGY(1:2) = -168.97825049 -168.91087926
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -168.94456488
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_ENUC = 69.32405400
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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 = 21-Oct-21
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_LASTORB = MCSCF
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_PGROUP = Cs
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_TIME = 08:59:21
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_DMX_CC(1:2) = -8.19901511 -8.19901511
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 5.49879157 5.49879157
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_DMX_NUC(1:2) = -0.03493664 -0.03493664
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00158114 0.00158114
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_SYM_CATION = 1.00000000
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_TRDMX = -0.00000000
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_TRDMY = 0.11855668
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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 22.09 500 610 700 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 * 0.11 0.01
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REAL TIME * 0.17 SEC
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DISK USED * 33.57 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 O S aug-cc-pVTZ selected for orbital group 3
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Library entry O P aug-cc-pVTZ selected for orbital group 3
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Library entry O D aug-cc-pVTZ selected for orbital group 3
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Library entry O F aug-cc-pVTZ selected for orbital group 3
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Library entry H S aug-cc-pVTZ selected for orbital group 4
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Library entry H P aug-cc-pVTZ selected for orbital group 4
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Library entry H D aug-cc-pVTZ selected for orbital group 4
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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 1.863062730 0.000000000 -1.060350940
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2 N 7.00 0.006386930 0.000000000 1.025460100
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3 O 8.00 -2.269230720 0.000000000 0.476994890
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4 H 1.00 3.726001290 0.000000000 -0.210948540
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5 H 1.00 1.584911470 1.689647740 -2.209772250
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6 H 1.00 1.584911470 -1.689647740 -2.209772250
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Bond lengths in Bohr (Angstrom)
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1-2 2.792463558 1-4 2.047443410 1-5 2.062388653 1-6 2.062388653 2-3 2.340779737
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( 1.477708077) ( 1.083460393) ( 1.091369075) ( 1.091369075) ( 1.238687292)
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Bond angles
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1-2-3 118.12286123 2-1-4 107.16324044 2-1-5 109.06361380 2-1-6 109.06361380
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4-1-5 110.72768632 4-1-6 110.72768632 5-1-6 110.02304476
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NUCLEAR CHARGE: 24
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NUMBER OF PRIMITIVE AOS: 282
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NUMBER OF SYMMETRY AOS: 249
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NUMBER OF CONTRACTIONS: 207 ( 129A' + 78A" )
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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: 15 ( 11A' + 4A" )
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NUCLEAR REPULSION ENERGY 69.32405400
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Eigenvalues of metric
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1 0.450E-04 0.721E-04 0.155E-03 0.366E-03 0.470E-03 0.767E-03 0.101E-02 0.129E-02
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2 0.914E-04 0.837E-03 0.143E-02 0.190E-02 0.396E-02 0.460E-02 0.510E-02 0.640E-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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700.449 MB (compressed) written to integral file ( 61.8%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 117408681. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998580 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 141705691. AND WROTE 115890432. INTEGRALS IN 335 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 2.01 SEC
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SORT2 READ 115890432. AND WROTE 117408681. INTEGRALS IN 2672 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 1.77 SEC
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FILE SIZES: FILE 1: 731.6 MBYTE, FILE 4: 1405.1 MBYTE, TOTAL: 2136.8 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 19 599.39 500 700 610 900 950 970 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 22.09 500 610 700 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 * 7.30 7.18 0.01
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REAL TIME * 9.35 SEC
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DISK USED * 2.01 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 ( 7 1 )
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Number of active orbitals: 6 ( 4 2 )
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Number of external orbitals: 193 ( 118 75 )
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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: 57 (113 determinants, 225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 48 (112 determinants, 225 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: 1553 ( 30 closed/active, 901 closed/virtual, 0 active/active, 622 active/virtual )
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Total number of variables: 1778
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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 -168.94456488 -168.94456488 0.00000000 0.00000000 0.00000000 0.00000000 0.37E-09 1.58
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-10)
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Final energy: -168.94456488
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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 0.99833
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2.1 2.00000 0.00000 2 1 s 0.99895
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3.1 2.00000 0.00000 1 1 s 1.00061
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4.1 2.00000 0.00000 2 2 s 0.36750 3 2 s 0.79262
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5.1 2.00000 0.00000 1 2 s 0.59049 2 2 s 0.43587 3 2 s -0.48652 5 1 s 0.29616
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6.1 2.00000 0.00000 1 2 s -0.44287 1 1 px -0.27739 1 1 pz 0.33914 2 2 s 0.51066
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4 1 s -0.33323 5 1 s -0.51633
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7.1 2.00000 0.00000 1 1 px 0.52212 1 1 pz 0.43925 4 1 s 0.70950 4 3 s -0.37349
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5 1 s -0.47107
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8.1 1.00000 0.00000 2 2 s -0.46239 2 1 px 0.29480 2 1 pz -0.48556 3 1 px -0.25657
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3 1 pz -0.47750
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9.1 1.00000 0.00000 2 1 px -0.51256 2 1 pz -0.40422 3 1 px 0.67809
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10.1 1.00000 0.00000 2 1 pz -0.50729 3 1 pz 0.81572
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11.1 1.00000 0.00000 2 2 s -0.66002 2 4 s -0.45157 2 5 s -0.34345 2 1 px 1.01860
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2 1 pz 0.33735 3 2 s 0.51705 3 4 s 0.51138 3 5 s 0.38014
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3 1 px 1.08475 3 1 pz 0.25104
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1.2 2.00000 0.00000 1 1 py 0.67705 5 1 s 0.84093 5 3 s -0.41967
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2.2 1.00000 0.00000 2 1 py 0.53867 3 1 py 0.71933
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3.2 1.00000 0.00000 2 1 py 0.83648 3 1 py -0.70039
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CI Coefficients of symmetry 1
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=============================
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2220 20 0.95958477
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2220 02 -0.20776557
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2200 22 -0.07325495
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2022 20 -0.06310113
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2a2b ba -0.05950946
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2b2a ab -0.05950946
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2220 ba -0.05654867
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2220 ab 0.05654867
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Energy: -168.97825049
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CI Coefficients of symmetry 2
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=============================
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22a0 2b 0.68277889
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22b0 2a -0.68277889
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b220 a2 0.11302370
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a220 b2 -0.11302370
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2a20 b2 -0.08000943
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2b20 a2 0.08000943
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22b0 a2 -0.06034157
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22a0 b2 0.06034157
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Energy: -168.91087926
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -168.978250494990
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Nuclear energy 69.32405400
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Kinetic energy 168.69568207
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One electron energy -367.36361100
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Two electron energy 129.06130651
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Virial ratio 2.00167502
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!MCSCF STATE 1.1 Dipole moment 0.73955212 0.00000000 -0.62565992
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Dipole moment /Debye 1.87975399 0.00000000 -1.59026890
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -168.910879257678
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Nuclear energy 69.32405400
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Kinetic energy 168.90334501
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One electron energy -367.54347104
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Two electron energy 129.30853778
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Virial ratio 2.00004461
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!MCSCF STATE 1.2 Dipole moment 0.74081461 0.00000000 -0.58972350
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Dipole moment /Debye 1.88296293 0.00000000 -1.49892763
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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> 0.739552117567 au = 1.879753986569 Debye
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!MCSCF expec <1.2|DMX|1.2> 0.740814614549 au = 1.882962933820 Debye
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!MCSCF expec <1.1|DMZ|1.1> -0.625659922253 au = -1.590268900805 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.589723500460 au = -1.498927627455 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> 0.118556680713 au = 0.301341025077 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 -20.63148 3 1 s 0.99833
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2.1 2.00000 -15.64020 2 1 s 0.99895
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3.1 2.00000 -11.27802 1 1 s 1.00061
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4.1 2.00000 -1.27432 2 2 s 0.36750 3 2 s 0.79262
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5.1 2.00000 -1.06993 1 2 s 0.59049 2 2 s 0.43587 3 2 s -0.48652 5 1 s 0.29616
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6.1 2.00000 -0.80607 1 2 s -0.44287 1 1 px -0.27739 1 1 pz 0.33914 2 2 s 0.51066
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4 1 s -0.33323 5 1 s -0.51633
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7.1 2.00000 -0.60415 1 1 px 0.52212 1 1 pz 0.43925 4 1 s 0.70950 4 3 s -0.37349
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5 1 s -0.47107
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8.1 1.97339 -0.90309 2 2 s -0.35551 2 1 px 0.57017 3 1 px -0.65816
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9.1 1.96495 -0.61450 2 2 s -0.25931 2 1 pz -0.55212 3 1 px 0.31296 3 1 pz -0.58877
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10.1 1.52522 -0.29828 2 1 pz -0.59127 3 1 pz 0.73466
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11.1 0.03036 0.77237 2 2 s -0.66064 2 4 s -0.45136 2 5 s -0.34338 2 1 px 1.01960
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2 1 pz 0.33720 3 2 s 0.51685 3 4 s 0.51158 3 5 s 0.38014
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3 1 px 1.08343 3 1 pz 0.25144
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1.2 2.00000 -0.60406 1 1 py 0.67705 5 1 s 0.84093 5 3 s -0.41967
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2.2 1.91690 -0.56830 2 1 py 0.51301 3 1 py 0.74027
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3.2 0.58918 -0.01052 2 1 py 0.85246 3 1 py -0.67822
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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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2220 20 0.95500935
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2220 02 -0.20325257
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2220 ab 0.09206766
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2220 ba -0.09206766
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2200 22 -0.07756724
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0222 20 -0.07053817
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a22b ba 0.06307602
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b22a ab 0.06307602
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Energy: -168.97825049
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CI Coefficients of symmetry 2
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=============================
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22a0 2b 0.67816836
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22b0 2a -0.67816836
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2b20 a2 0.14058209
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2a20 b2 -0.14058209
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2b20 2a 0.09083883
|
|
2a20 2b -0.09083883
|
|
02b2 2a 0.05040833
|
|
02a2 2b -0.05040833
|
|
|
|
Energy: -168.91087926
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 626.14 500 700 610 900 950 970 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 22.09 500 610 700 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 * 10.01 2.71 7.18 0.01
|
|
REAL TIME * 12.39 SEC
|
|
DISK USED * 2.01 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: 50 conf 57 CSFs
|
|
N elec internal: 655 conf 920 CSFs
|
|
N-1 el internal: 1326 conf 3210 CSFs
|
|
N-2 el internal: 1521 conf 6094 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: 5 ( 4 1 )
|
|
Number of active orbitals: 6 ( 4 2 )
|
|
Number of external orbitals: 193 ( 118 75 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.98 sec, npass= 1 Memory used: 1.74 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.97825049
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-01
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 3210
|
|
|
|
Number of internal configurations: 484
|
|
Number of singly external configurations: 310238
|
|
Number of doubly external configurations: 1139400
|
|
Total number of contracted configurations: 1450122
|
|
Total number of uncontracted configurations: 57520916
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.90D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.32405400
|
|
Core energy: -166.19247559
|
|
Zeroth-order valence energy: -13.63934402
|
|
Zeroth-order total energy: -110.50776561
|
|
First-order energy: -58.47048488
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 398054 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238519 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 1.02673594 -0.00802078 -168.98627128 -0.00802078 -0.48416197 0.27D-01 0.87D-01 1.60
|
|
2 1 1 1.11466219 -0.52138316 -169.49963366 -0.51336238 0.00019173 0.24D-03 0.12D-03 1.85
|
|
3 1 1 1.11540529 -0.52291001 -169.50116050 -0.00152685 -0.00105853 0.77D-05 0.13D-05 2.09
|
|
4 1 1 1.11551041 -0.52297157 -169.50122207 -0.00006157 0.00000966 0.25D-06 0.64D-07 2.34
|
|
5 1 1 1.11553236 -0.52297915 -169.50122965 -0.00000758 -0.00002606 0.12D-07 0.18D-08 2.59
|
|
6 1 1 1.11553440 -0.52297982 -169.50123031 -0.00000067 0.00000020 0.60D-09 0.10D-09 2.83
|
|
7 1 1 1.11553519 -0.52298004 -169.50123053 -0.00000022 -0.00000091 0.37D-10 0.44D-11 3.08
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.11553519 -0.48831948 -169.46656998
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00362501 0.00143646
|
|
Space S -0.09329433 0.02702893
|
|
Space P -0.39140013 0.08706981
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.3%
|
|
S 4.9% 2.6%
|
|
P 0.6% 29.5% 8.8%
|
|
|
|
Initialization: 50.3%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 3.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00143646 gnorms= 0.02702893 gnormp= 0.08706981 gnorm= 1.11553519
|
|
ecorri= -0.00362501 ecorrs= -0.09329433 ecorrp= -0.39140013 ecorr= -0.52298004
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222220220 0.9550093
|
|
22222220202 -0.2032527
|
|
222222202/\ 0.1302029
|
|
2222/22\2/\ -0.1034598
|
|
22222200222 -0.0775681
|
|
22220222220 -0.0705382
|
|
|
|
|
|
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 0.00143646 -0.00362501 0.51521536
|
|
Singles 0.02702893 -0.09329431 -0.19983256
|
|
Pairs 0.08706981 -0.39140012 -0.83836284
|
|
Total 1.11553519 -0.48831943 -0.52298004
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.97825049
|
|
Nuclear energy 69.32405400
|
|
Kinetic energy 169.08906547
|
|
One electron energy -367.12143302
|
|
Two electron energy 128.29614849
|
|
Virial quotient -1.00243756
|
|
Correlation energy -0.52298004
|
|
!RSPT2 STATE 1.1 Energy -169.501230533164
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.73445451 0.00000000 -0.61911797
|
|
Dipole moment /Debye 1.86679715 0.00000000 -1.57364091
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.466094865664
|
|
|
|
Correlation energy -0.54420759
|
|
!RSPT3 STATE 1.1 Energy -169.522458082819
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 626.14 500 700 610 900 950 970 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 22.09 500 610 700 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 * 18.86 8.84 2.71 7.18 0.01
|
|
REAL TIME * 21.75 SEC
|
|
DISK USED * 2.01 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: 40 conf 48 CSFs
|
|
N elec internal: 655 conf 920 CSFs
|
|
N-1 el internal: 1326 conf 3210 CSFs
|
|
N-2 el internal: 1281 conf 5888 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: 5 ( 4 1 )
|
|
Number of active orbitals: 6 ( 4 2 )
|
|
Number of external orbitals: 193 ( 118 75 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.91087926
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.15D-01
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 3210
|
|
|
|
Number of internal configurations: 436
|
|
Number of singly external configurations: 309292
|
|
Number of doubly external configurations: 1139400
|
|
Total number of contracted configurations: 1449128
|
|
Total number of uncontracted configurations: 55620944
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.90D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.32405400
|
|
Core energy: -166.19247559
|
|
Zeroth-order valence energy: -13.03483888
|
|
Zeroth-order total energy: -109.90326048
|
|
First-order energy: -59.00761878
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 391316 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238203 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 1.03656359 -0.01096908 -168.92184834 -0.01096908 -0.50196234 0.37D-01 0.88D-01 0.11
|
|
2 1 1 1.12527505 -0.54013094 -169.45101019 -0.52916186 0.00009047 0.38D-03 0.14D-03 0.35
|
|
3 1 1 1.12582189 -0.54189665 -169.45277590 -0.00176571 -0.00124653 0.12D-04 0.19D-05 0.60
|
|
4 1 1 1.12602048 -0.54199569 -169.45287495 -0.00009904 0.00001110 0.42D-06 0.93D-07 0.83
|
|
5 1 1 1.12605043 -0.54200612 -169.45288538 -0.00001043 -0.00003343 0.22D-07 0.28D-08 1.07
|
|
6 1 1 1.12605451 -0.54200743 -169.45288668 -0.00000131 0.00000032 0.12D-08 0.17D-09 1.32
|
|
7 1 1 1.12605573 -0.54200777 -169.45288703 -0.00000035 -0.00000127 0.80D-10 0.71D-11 1.57
|
|
8 1 1 1.12605587 -0.54200781 -169.45288707 -0.00000004 0.00000001 0.56D-11 0.50D-12 1.81
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12605587 -0.50419105 -169.41507031
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00211393 0.00083805
|
|
Space S -0.11016044 0.03719662
|
|
Space P -0.39191668 0.08802120
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 9.4% 4.4%
|
|
P 1.1% 58.6% 17.7%
|
|
|
|
Initialization: 3.3%
|
|
Other: 4.4%
|
|
|
|
Total CPU: 1.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00083805 gnorms= 0.03719662 gnormp= 0.08802120 gnorm= 1.12605587
|
|
ecorri= -0.00211393 ecorrs= -0.11016044 ecorrp= -0.39191668 ecorr= -0.54200781
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/022\ 0.9590749
|
|
22222/202\2 -0.1988130
|
|
22222/2022\ -0.1284656
|
|
2222/2/\2\2 -0.0735023
|
|
222202/222\ -0.0712882
|
|
2222/\2/22\ -0.0526991
|
|
2222//2\22\ -0.0518831
|
|
|
|
|
|
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 0.00083805 -0.00211393 0.53746276
|
|
Singles 0.03719662 -0.11016039 -0.23684596
|
|
Pairs 0.08802120 -0.39191666 -0.84262462
|
|
Total 1.12605587 -0.50419097 -0.54200781
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.91087926
|
|
Nuclear energy 69.32405400
|
|
Kinetic energy 169.19917562
|
|
One electron energy -367.15420082
|
|
Two electron energy 128.37725976
|
|
Virial quotient -1.00149948
|
|
Correlation energy -0.54200781
|
|
!RSPT2 STATE 1.2 Energy -169.452887068296
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.73167647 0.00000000 -0.59730941
|
|
Dipole moment /Debye 1.85973608 0.00000000 -1.51820908
|
|
|
|
!RSPT expec <1.2|H|1.2> -169.401114877732
|
|
|
|
Correlation energy -0.55203270
|
|
!RSPT3 STATE 1.2 Energy -169.462911959766
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 626.14 500 700 610 900 950 970 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 22.09 500 610 700 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 * 26.38 7.52 8.84 2.71 7.18 0.01
|
|
REAL TIME * 29.67 SEC
|
|
DISK USED * 2.01 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: 50 conf 57 CSFs
|
|
N elec internal: 655 conf 920 CSFs
|
|
N-1 el internal: 1326 conf 3210 CSFs
|
|
N-2 el internal: 1521 conf 6094 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: 5 ( 4 1 )
|
|
Number of active orbitals: 6 ( 4 2 )
|
|
Number of external orbitals: 193 ( 118 75 )
|
|
|
|
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 -168.97825049
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-01
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 3210
|
|
|
|
Number of internal configurations: 484
|
|
Number of singly external configurations: 310238
|
|
Number of doubly external configurations: 1139400
|
|
Total number of contracted configurations: 1450122
|
|
Total number of uncontracted configurations: 57520916
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.90D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.32405400
|
|
Core energy: -166.19247559
|
|
Zeroth-order valence energy: -9.21561272
|
|
Zeroth-order total energy: -106.08403431
|
|
First-order energy: -62.89421618
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 398054 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238519 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 1.02568963 -0.00770689 -168.98595739 -0.00770689 -0.48225580 0.26D-01 0.86D-01 0.12
|
|
2 1 1 1.11322847 -0.51905209 -169.49730259 -0.51134520 0.00013619 0.22D-03 0.11D-03 0.37
|
|
3 1 1 1.11393947 -0.52052908 -169.49877958 -0.00147699 -0.00102382 0.70D-05 0.13D-05 0.61
|
|
4 1 1 1.11404248 -0.52058846 -169.49883896 -0.00005938 0.00000733 0.21D-06 0.60D-07 0.85
|
|
5 1 1 1.11406297 -0.52059552 -169.49884601 -0.00000705 -0.00002462 0.98D-08 0.17D-08 1.10
|
|
6 1 1 1.11406495 -0.52059616 -169.49884665 -0.00000064 0.00000009 0.44D-09 0.91D-10 1.34
|
|
7 1 1 1.11406565 -0.52059636 -169.49884685 -0.00000020 -0.00000084 0.25D-10 0.38D-11 1.59
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.11406565 -0.48637666 -169.46462716
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00354515 0.00136501
|
|
Space S -0.09214703 0.02604635
|
|
Space P -0.39068449 0.08665429
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.6%
|
|
S 8.8% 4.4%
|
|
P 1.3% 59.1% 15.7%
|
|
|
|
Initialization: 4.4%
|
|
Other: 5.7%
|
|
|
|
Total CPU: 1.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00136501 gnorms= 0.02604635 gnormp= 0.08665429 gnorm= 1.11406565
|
|
ecorri= -0.00354515 ecorrs= -0.09214703 ecorrp= -0.39068449 ecorr= -0.52059636
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222220220 0.9550093
|
|
22222220202 -0.2032527
|
|
222222202/\ 0.1302029
|
|
2222/22\2/\ -0.1034598
|
|
22222200222 -0.0775681
|
|
22220222220 -0.0705382
|
|
|
|
|
|
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 0.00136501 -0.00354514 0.51300717
|
|
Singles 0.02604635 -0.09214700 -0.19726028
|
|
Pairs 0.08665429 -0.39068447 -0.83634324
|
|
Total 1.11406565 -0.48637661 -0.52059636
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.97825049
|
|
Nuclear energy 69.32405400
|
|
Kinetic energy 169.08040770
|
|
One electron energy -367.11284084
|
|
Two electron energy 128.28993999
|
|
Virial quotient -1.00247479
|
|
Correlation energy -0.52059636
|
|
!RSPT2 STATE 1.1 Energy -169.498846851268
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.73452891 0.00000000 -0.61859081
|
|
Dipole moment /Debye 1.86698626 0.00000000 -1.57230102
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.466603728713
|
|
|
|
Correlation energy -0.54405759
|
|
!RSPT3 STATE 1.1 Energy -169.522308080552
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 626.14 500 700 610 900 950 970 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 22.09 500 610 700 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 * 33.73 7.34 7.52 8.84 2.71 7.18 0.01
|
|
REAL TIME * 37.38 SEC
|
|
DISK USED * 2.01 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: 40 conf 48 CSFs
|
|
N elec internal: 655 conf 920 CSFs
|
|
N-1 el internal: 1326 conf 3210 CSFs
|
|
N-2 el internal: 1281 conf 5888 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: 5 ( 4 1 )
|
|
Number of active orbitals: 6 ( 4 2 )
|
|
Number of external orbitals: 193 ( 118 75 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.91087926
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.15D-01
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 3210
|
|
|
|
Number of internal configurations: 436
|
|
Number of singly external configurations: 309292
|
|
Number of doubly external configurations: 1139400
|
|
Total number of contracted configurations: 1449128
|
|
Total number of uncontracted configurations: 55620944
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.90D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.32405400
|
|
Core energy: -166.19247559
|
|
Zeroth-order valence energy: -8.82612488
|
|
Zeroth-order total energy: -105.69454648
|
|
First-order energy: -63.21633278
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 391316 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238203 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 1.03118486 -0.00935546 -168.92023472 -0.00935546 -0.49315771 0.31D-01 0.86D-01 0.11
|
|
2 1 1 1.11792588 -0.52920562 -169.44008488 -0.51985017 0.00006619 0.29D-03 0.12D-03 0.35
|
|
3 1 1 1.11838474 -0.53077371 -169.44165297 -0.00156808 -0.00111618 0.85D-05 0.15D-05 0.60
|
|
4 1 1 1.11854513 -0.53085480 -169.44173405 -0.00008109 0.00000992 0.27D-06 0.73D-07 0.84
|
|
5 1 1 1.11856910 -0.53086305 -169.44174231 -0.00000826 -0.00002812 0.13D-07 0.20D-08 1.08
|
|
6 1 1 1.11857190 -0.53086395 -169.44174321 -0.00000090 0.00000027 0.60D-09 0.12D-09 1.33
|
|
7 1 1 1.11857277 -0.53086420 -169.44174346 -0.00000024 -0.00000099 0.35D-10 0.45D-11 1.57
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.11857277 -0.49529237 -169.40617162
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00201240 0.00072768
|
|
Space S -0.10459362 0.03176280
|
|
Space P -0.38868635 0.08608229
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.6%
|
|
S 8.3% 5.1%
|
|
P 1.3% 58.6% 16.6%
|
|
|
|
Initialization: 4.5%
|
|
Other: 5.1%
|
|
|
|
Total CPU: 1.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00072768 gnorms= 0.03176280 gnormp= 0.08608229 gnorm= 1.11857277
|
|
ecorri= -0.00201240 ecorrs= -0.10459362 ecorrp= -0.38868635 ecorr= -0.53086420
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/022\ 0.9590749
|
|
22222/202\2 -0.1988130
|
|
22222/2022\ -0.1284656
|
|
2222/2/\2\2 -0.0735023
|
|
222202/222\ -0.0712882
|
|
2222/\2/22\ -0.0526991
|
|
2222//2\22\ -0.0518831
|
|
|
|
|
|
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 0.00072768 -0.00201239 0.52655030
|
|
Singles 0.03176280 -0.10459359 -0.22421101
|
|
Pairs 0.08608229 -0.38868634 -0.83320348
|
|
Total 1.11857277 -0.49529232 -0.53086420
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.91087926
|
|
Nuclear energy 69.32405400
|
|
Kinetic energy 169.20614059
|
|
One electron energy -367.18610344
|
|
Two electron energy 128.42030598
|
|
Virial quotient -1.00139240
|
|
Correlation energy -0.53086420
|
|
!RSPT2 STATE 1.2 Energy -169.441743455096
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.73402538 0.00000000 -0.59610931
|
|
Dipole moment /Debye 1.86570641 0.00000000 -1.51515875
|
|
|
|
!RSPT expec <1.2|H|1.2> -169.403083135721
|
|
|
|
Correlation energy -0.55056588
|
|
!RSPT3 STATE 1.2 Energy -169.461445142304
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 626.14 500 700 610 900 950 970 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 22.09 500 610 700 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 * 41.03 7.30 7.34 7.52 8.84 2.71 7.18 0.01
|
|
REAL TIME * 45.03 SEC
|
|
DISK USED * 2.01 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -169.461445142304
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-169.46144514 -169.52230808 -169.46291196 -169.52245808 -168.91087926
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|