1205 lines
50 KiB
Plaintext
1205 lines
50 KiB
Plaintext
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Working directory : /state/partition2/1192564/molpro.15UefdOZFZ/
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Global scratch directory : /state/partition2/1192564/molpro.15UefdOZFZ/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192564/molpro.15UefdOZFZ/
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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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***,ketene, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete valence pi active
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memory,2000,m
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file,2,ketene_sa2cas9_avtz_1a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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5
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.44810151
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C 0.00000000 0.00000000 0.03498545
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O 0.00000000 0.00000000 2.23663914
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H 0.00000000 1.77432079 -3.43705988
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H 0.00000000 -1.77432079 -3.43705988}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,3,0
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closed,5,0,1,0
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wf,22,1,0
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wf,22,4,0
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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,22,1,0}
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{RS3,shift=0.3
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wf,22,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,4,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * ketene, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete valence
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64 bit serial version DATE: 10-Dec-21 TIME: 10:59:39
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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 ketene_sa2cas9_avtz_1a2.wfu assigned. Implementation=df Size= 21.67 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 = 22.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.37292805 -0.99389155
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.27356295
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_HOMO = 2.20000000
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_EHOMO = -0.27223838
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_LUMO = 3.30000000
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_ELUMO = 0.26618278
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_ENERGY(1:2) = -151.91301854 -151.76688391
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -151.83995122
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_ENUC = 58.50428779
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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 = 13-Oct-21
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_LASTORB = MCSCF
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_PGROUP = C2v
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_TIME = 14:49:01
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 7.37052250 7.37052250
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -3.45970300 -3.45970300
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_SYM_CATION = 2.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 11 21.67 500 610 700 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 * 0.18 SEC
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DISK USED * 33.14 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 C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -2.448101510
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2 C 6.00 0.000000000 0.000000000 0.034985450
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3 O 8.00 0.000000000 0.000000000 2.236639140
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4 H 1.00 0.000000000 1.774320790 -3.437059880
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5 H 1.00 0.000000000 -1.774320790 -3.437059880
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Bond lengths in Bohr (Angstrom)
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1-2 2.483086960 1-4 2.031318026 1-5 2.031318026 2-3 2.201653690
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( 1.313993032) ( 1.074927208) ( 1.074927208) ( 1.165064959)
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Bond angles
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1-2-3 180.00000000 2-1-4 119.13411194 2-1-5 119.13411194 4-1-5 121.73177611
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NUCLEAR CHARGE: 22
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NUMBER OF PRIMITIVE AOS: 255
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NUMBER OF SYMMETRY AOS: 224
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NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 )
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NUCLEAR REPULSION ENERGY 58.50428779
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Eigenvalues of metric
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1 0.332E-04 0.349E-04 0.858E-04 0.400E-03 0.726E-03 0.818E-03 0.108E-02 0.142E-02
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2 0.120E-02 0.277E-02 0.541E-02 0.825E-02 0.105E-01 0.153E-01 0.280E-01 0.365E-01
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3 0.747E-04 0.234E-03 0.759E-03 0.241E-02 0.303E-02 0.354E-02 0.400E-02 0.622E-02
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4 0.541E-02 0.102E-01 0.190E-01 0.667E-01 0.989E-01 0.188E+00 0.231E+00 0.267E+00
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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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221.774 MB (compressed) written to integral file ( 59.9%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 46269082. AND WROTE 34593670. INTEGRALS IN 100 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 0.89 SEC
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SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.70 SEC
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FILE SIZES: FILE 1: 252.6 MBYTE, FILE 4: 419.5 MBYTE, TOTAL: 672.1 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 19 205.34 500 700 610 900 950 970 1002 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 11 21.67 500 610 700 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 * 4.01 3.88 0.01
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REAL TIME * 4.87 SEC
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DISK USED * 662.65 MB
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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: 6 ( 5 0 1 0 )
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Number of active orbitals: 9 ( 4 3 2 0 )
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Number of external orbitals: 169 ( 64 37 46 22 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1408 (4036 determinants, 15876 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 1268 (3920 determinants, 15876 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: 847 ( 22 closed/active, 366 closed/virtual, 0 active/active, 459 active/virtual )
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Total number of variables: 8803
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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 13 45 0 -151.83995122 -151.83995122 -0.00000000 0.00006265 0.00000000 0.00000002 0.57E-08 0.66
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.72E-08)
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Final energy: -151.83995122
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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 0.99816
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2.1 2.00000 0.00000 2 1 s 0.99994
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3.1 2.00000 0.00000 1 1 s 1.00004
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4.1 2.00000 0.00000 3 2 s 0.93381 3 1 pz 0.28350
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5.1 2.00000 0.00000 1 2 s 0.70730 1 1 pz -0.32956 4 1 s 0.72583 4 3 s -0.31496
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6.1 1.00000 0.00000 1 2 s -0.27382 1 4 s 0.26724 1 1 pz -0.46296 2 2 s -0.83817
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3 1 pz 0.35083
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7.1 1.00000 0.00000 1 1 pz 0.36047 2 1 pz -0.72315 2 3 pz 0.27760 3 1 pz 0.67964
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8.1 1.00000 0.00000 1 2 s -0.54161 1 4 s 0.67104 1 1 pz -0.70188 2 2 s 1.26165
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2 5 s 0.41073 2 1 pz 0.27743 3 2 s -0.50606 3 4 s -0.27665
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3 5 s -0.35534 3 1 pz 0.95933 4 2 s -0.25966 4 3 s -0.28987
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9.1 1.00000 0.00000 1 2 s 0.74221 1 4 s -0.60789 1 5 s -0.67396 1 1 pz 0.90445
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1 2 pz 0.28168 2 2 s -0.27065 2 5 s 0.91782 2 1 pz 1.79499
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3 2 s -0.44399 3 4 s -0.60054 3 5 s -0.67671 3 1 pz 0.83670
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4 2 s 0.45516 4 3 s 0.62048
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1.2 1.00000 0.00000 2 1 px 0.54452 3 1 px 0.69343
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2.2 1.00000 0.00000 1 1 px 0.71091 3 1 px -0.50969
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3.2 1.00000 0.00000 1 1 px -0.67863 2 1 px 0.95355 3 1 px -0.76415
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1.3 2.00000 0.00000 1 1 py 0.67491 4 1 s 0.85139 4 3 s -0.40840
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2.3 1.00000 0.00000 2 1 py 0.48256 3 1 py 0.78317
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3.3 1.00000 0.00000 2 1 py 0.87885 3 1 py -0.62515 4 1 s -0.33487
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CI Coefficients of symmetry 1
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=============================
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2200 220 20 0.95663089
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2200 220 02 -0.11242463
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2200 202 20 -0.10860866
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2200 2ba 20 -0.06473377
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2200 2ab 20 0.06473377
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2200 022 20 -0.05231136
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Energy: -151.91301854
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CI Coefficients of symmetry 4
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=============================
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2200 2a0 2b 0.67217417
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||
|
|
2200 2b0 2a -0.67217417
|
||
|
|
2200 20a 2b -0.09927680
|
||
|
|
2200 20b 2a 0.09927680
|
||
|
|
2200 aba 2b 0.07038814
|
||
|
|
2200 bab 2a 0.07038814
|
||
|
|
2200 a20 b2 -0.06660052
|
||
|
|
2200 b20 a2 0.06660052
|
||
|
|
2200 0a2 2b -0.06140296
|
||
|
|
2200 0b2 2a 0.06140296
|
||
|
|
|
||
|
|
Energy: -151.76688391
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -151.913018536550
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 151.87043419
|
||
|
|
One electron energy -321.78798539
|
||
|
|
Two electron energy 111.37067906
|
||
|
|
Virial ratio 2.00028040
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37292804
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.94788854
|
||
|
|
|
||
|
|
Results for state 1.4
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.4 Energy -151.766883910820
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.24196996
|
||
|
|
One electron energy -322.00432339
|
||
|
|
Two electron energy 111.73315169
|
||
|
|
Virial ratio 1.99687940
|
||
|
|
|
||
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.99389155
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.52622035
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.372928044945 au = -0.947888542994 Debye
|
||
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.993891552406 au = -2.526220348064 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -20.61463 3 1 s 0.99816
|
||
|
|
2.1 2.00000 -11.28366 2 1 s 0.99994
|
||
|
|
3.1 2.00000 -11.24817 1 1 s 1.00004
|
||
|
|
4.1 2.00000 -1.20188 3 2 s 0.93381 3 1 pz 0.28350
|
||
|
|
5.1 2.00000 -0.85649 1 2 s 0.70730 1 1 pz -0.32956 4 1 s 0.72583 4 3 s -0.31496
|
||
|
|
6.1 1.98062 -1.00778 1 4 s 0.25022 2 2 s -0.78168 3 1 pz 0.65316
|
||
|
|
7.1 1.97871 -0.83172 1 2 s 0.33666 1 1 pz 0.54556 2 2 s 0.32227 2 1 pz -0.70652
|
||
|
|
3 1 pz 0.40137
|
||
|
|
8.1 0.02756 0.66030 1 2 s -0.70167 1 4 s 0.79512 1 1 pz -0.89571 2 2 s 1.29152
|
||
|
|
3 2 s -0.38648 3 1 pz 0.73245 4 2 s -0.35975 4 3 s -0.42809
|
||
|
|
9.1 0.01303 1.34841 1 2 s 0.59376 1 4 s -0.43244 1 5 s -0.68482 1 1 pz 0.71386
|
||
|
|
1 2 pz 0.27032 2 5 s 0.98896 2 1 pz 1.80895 3 2 s -0.55107
|
||
|
|
3 4 s -0.64892 3 5 s -0.74154 3 1 pz 1.03979 4 2 s 0.38097
|
||
|
|
4 3 s 0.53459
|
||
|
|
1.2 1.95169 -0.59609 2 1 px 0.50506 3 1 px 0.74468
|
||
|
|
2.2 1.47536 -0.27260 1 1 px 0.72537 2 1 px 0.28860 3 1 px -0.45673
|
||
|
|
3.2 0.07276 0.34237 1 1 px -0.67495 2 1 px 0.96409 3 1 px -0.74927
|
||
|
|
1.3 2.00000 -0.62054 1 1 py 0.67491 4 1 s 0.85139 4 3 s -0.40840
|
||
|
|
2.3 1.96034 -0.59154 2 1 py 0.45566 3 1 py 0.80178
|
||
|
|
3.3 0.53994 0.07263 2 1 py 0.89309 3 1 py -0.60108 4 1 s -0.33718
|
||
|
|
|
||
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
||
|
|
|
||
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2200 220 20 0.95333705
|
||
|
|
2200 220 02 -0.11011376
|
||
|
|
2200 202 20 -0.10926689
|
||
|
|
2200 2ba 20 -0.06332853
|
||
|
|
2200 2ab 20 0.06332853
|
||
|
|
2200 220 ba -0.06207365
|
||
|
|
2200 220 ab 0.06207365
|
||
|
|
2200 022 20 -0.05121702
|
||
|
|
2200 b2a ab 0.05007209
|
||
|
|
2200 a2b ba 0.05007209
|
||
|
|
|
||
|
|
Energy: -151.91301854
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2200 2a0 2b 0.66956575
|
||
|
|
2200 2b0 2a -0.66956575
|
||
|
|
2200 20a 2b -0.10639402
|
||
|
|
2200 20b 2a 0.10639402
|
||
|
|
2200 a20 b2 -0.06676348
|
||
|
|
2200 b20 a2 0.06676348
|
||
|
|
2200 0a2 2b -0.06072741
|
||
|
|
2200 0b2 2a 0.06072741
|
||
|
|
2200 aba 2b 0.05963170
|
||
|
|
2200 bab 2a 0.05963170
|
||
|
|
2200 a20 2b -0.05863946
|
||
|
|
2200 b20 2a 0.05863946
|
||
|
|
2200 aab 2b -0.05225787
|
||
|
|
2200 bba 2a -0.05225787
|
||
|
|
|
||
|
|
Energy: -151.76688391
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 217.91 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 11 21.67 500 610 700 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 * 5.09 1.08 3.88 0.01
|
||
|
|
REAL TIME * 6.07 SEC
|
||
|
|
DISK USED * 662.65 MB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
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: 22
|
||
|
|
Maximum number of shells: 7
|
||
|
|
Maximum number of spin couplings: 132
|
||
|
|
|
||
|
|
Reference space: 825 conf 1408 CSFs
|
||
|
|
N elec internal: 19143 conf 48762 CSFs
|
||
|
|
N-1 el internal: 22708 conf 96948 CSFs
|
||
|
|
N-2 el internal: 15210 conf 102870 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 8
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
||
|
|
Number of external orbitals: 169 ( 64 37 46 22 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 0.29 sec, npass= 1 Memory used: 0.83 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -151.91301854
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-02
|
||
|
|
Number of N-2 electron functions: 144
|
||
|
|
Number of N-1 electron functions: 96948
|
||
|
|
|
||
|
|
Number of internal configurations: 12516
|
||
|
|
Number of singly external configurations: 4317654
|
||
|
|
Number of doubly external configurations: 531717
|
||
|
|
Total number of contracted configurations: 4861887
|
||
|
|
Total number of uncontracted configurations: 389493102
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 58.50428779
|
||
|
|
Core energy: -151.57034642
|
||
|
|
Zeroth-order valence energy: -12.07982853
|
||
|
|
Zeroth-order total energy: -105.14588716
|
||
|
|
First-order energy: -46.76713138
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.22 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03328135 -0.00998441 -151.92300294 -0.00998441 -0.38236354 0.33D-01 0.56D-01 1.65
|
||
|
|
2 1 1 1.09203992 -0.41482834 -152.32784688 -0.40484394 -0.00087994 0.41D-03 0.19D-03 4.00
|
||
|
|
3 1 1 1.09283171 -0.41711287 -152.33013141 -0.00228453 -0.00147267 0.12D-04 0.28D-05 6.35
|
||
|
|
4 1 1 1.09308654 -0.41723485 -152.33025338 -0.00012197 -0.00001511 0.36D-06 0.10D-06 8.71
|
||
|
|
5 1 1 1.09311991 -0.41724630 -152.33026484 -0.00001146 -0.00003520 0.16D-07 0.32D-08 11.06
|
||
|
|
6 1 1 1.09312532 -0.41724801 -152.33026654 -0.00000170 -0.00000072 0.73D-09 0.14D-09 13.41
|
||
|
|
7 1 1 1.09312648 -0.41724833 -152.33026686 -0.00000032 -0.00000117 0.40D-10 0.65D-11 15.75
|
||
|
|
8 1 1 1.09312664 -0.41724837 -152.33026690 -0.00000004 -0.00000004 0.24D-11 0.36D-12 18.10
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.09312664 -0.38931037 -152.30232891
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00572454 0.00277125
|
||
|
|
Space S -0.11509063 0.03443316
|
||
|
|
Space P -0.26849520 0.05592223
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.9%
|
||
|
|
S 19.4% 18.0%
|
||
|
|
P 0.3% 51.3% 0.7%
|
||
|
|
|
||
|
|
Initialization: 4.4%
|
||
|
|
Other: 3.0%
|
||
|
|
|
||
|
|
Total CPU: 18.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00277125 gnorms= 0.03443316 gnormp= 0.05592223 gnorm= 1.09312664
|
||
|
|
ecorri= -0.00572454 ecorrs= -0.11509063 ecorrp= -0.26849520 ecorr= -0.41724837
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222200220220 0.9533370
|
||
|
|
222200220202 -0.1101136
|
||
|
|
222200202220 -0.1092671
|
||
|
|
2222002/\220 0.0895602
|
||
|
|
2222002202/\ 0.0877852
|
||
|
|
222200/2\2/\ -0.0851432
|
||
|
|
222/\02/\220 -0.0765795
|
||
|
|
2222002/\2/\ 0.0651847
|
||
|
|
222200022220 -0.0512170
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00277125 -0.00572454 0.40497759
|
||
|
|
Singles 0.03443316 -0.11509058 -0.24669965
|
||
|
|
Pairs 0.05592223 -0.26849519 -0.57552631
|
||
|
|
Total 1.09312664 -0.38931031 -0.41724837
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -151.91301854
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.13471483
|
||
|
|
One electron energy -321.56102859
|
||
|
|
Two electron energy 110.72647390
|
||
|
|
Virial quotient -1.00128539
|
||
|
|
Correlation energy -0.41724837
|
||
|
|
!RSPT2 STATE 1.1 Energy -152.330266902508
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40840945
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.03807328
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -152.309852006540
|
||
|
|
|
||
|
|
Correlation energy -0.43378924
|
||
|
|
!RSPT3 STATE 1.1 Energy -152.346807777826
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 217.91 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 11 21.67 500 610 700 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 * 63.69 58.59 1.08 3.88 0.01
|
||
|
|
REAL TIME * 66.01 SEC
|
||
|
|
DISK USED * 662.65 MB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
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: 4 Singlet
|
||
|
|
Number of electrons: 22
|
||
|
|
Maximum number of shells: 7
|
||
|
|
Maximum number of spin couplings: 132
|
||
|
|
|
||
|
|
Reference space: 646 conf 1268 CSFs
|
||
|
|
N elec internal: 18969 conf 48525 CSFs
|
||
|
|
N-1 el internal: 21559 conf 95850 CSFs
|
||
|
|
N-2 el internal: 12946 conf 99008 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 8
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
||
|
|
Number of external orbitals: 169 ( 64 37 46 22 )
|
||
|
|
|
||
|
|
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: 5
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -151.76688391
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02
|
||
|
|
Number of N-2 electron functions: 144
|
||
|
|
Number of N-1 electron functions: 95850
|
||
|
|
|
||
|
|
Number of internal configurations: 11902
|
||
|
|
Number of singly external configurations: 4249581
|
||
|
|
Number of doubly external configurations: 531717
|
||
|
|
Total number of contracted configurations: 4793200
|
||
|
|
Total number of uncontracted configurations: 374921977
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.30D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 58.50428779
|
||
|
|
Core energy: -151.57034642
|
||
|
|
Zeroth-order valence energy: -11.34547287
|
||
|
|
Zeroth-order total energy: -104.41153150
|
||
|
|
First-order energy: -47.35535241
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 4430760 words, CPU-Time: 0.21 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 679393 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 1.04152831 -0.01245849 -151.77934241 -0.01245849 -0.39284965 0.42D-01 0.57D-01 1.13
|
||
|
|
2 1 1 1.09937567 -0.42477030 -152.19165421 -0.41231180 0.00002175 0.47D-03 0.24D-03 3.45
|
||
|
|
3 1 1 1.10068268 -0.42737309 -152.19425700 -0.00260279 -0.00165988 0.17D-04 0.34D-05 5.76
|
||
|
|
4 1 1 1.10092394 -0.42749901 -152.19438293 -0.00012592 0.00001709 0.54D-06 0.18D-06 8.06
|
||
|
|
5 1 1 1.10097578 -0.42751644 -152.19440035 -0.00001742 -0.00004278 0.30D-07 0.57D-08 10.37
|
||
|
|
6 1 1 1.10098083 -0.42751807 -152.19440198 -0.00000163 0.00000061 0.16D-08 0.35D-09 12.67
|
||
|
|
7 1 1 1.10098294 -0.42751866 -152.19440257 -0.00000059 -0.00000155 0.11D-09 0.18D-10 14.96
|
||
|
|
8 1 1 1.10098309 -0.42751869 -152.19440260 -0.00000003 0.00000003 0.73D-11 0.12D-11 17.24
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.10098309 -0.39722376 -152.16410768
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00398267 0.00182443
|
||
|
|
Space S -0.12217078 0.04187366
|
||
|
|
Space P -0.27107031 0.05728500
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.7%
|
||
|
|
S 20.2% 18.9%
|
||
|
|
P 0.3% 52.2% 0.4%
|
||
|
|
|
||
|
|
Initialization: 2.1%
|
||
|
|
Other: 3.2%
|
||
|
|
|
||
|
|
Total CPU: 17.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00182443 gnorms= 0.04187366 gnormp= 0.05728500 gnorm= 1.10098309
|
||
|
|
ecorri= -0.00398267 ecorrs= -0.12217078 ecorrp= -0.27107031 ecorr= -0.42751869
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222002/022\ 0.9469090
|
||
|
|
22220020/22\ -0.1504640
|
||
|
|
222200/202\2 -0.0944181
|
||
|
|
222200//\22\ -0.0905132
|
||
|
|
2222000/222\ -0.0858817
|
||
|
|
222200/2022\ -0.0829284
|
||
|
|
222200//\2\2 -0.0751622
|
||
|
|
22220002/22\ 0.0703503
|
||
|
|
222200/\/22\ 0.0670049
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00182443 -0.00398266 0.41894576
|
||
|
|
Singles 0.04187366 -0.12217072 -0.26297661
|
||
|
|
Pairs 0.05728500 -0.27107028 -0.58348784
|
||
|
|
Total 1.10098309 -0.39722367 -0.42751869
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -151.76688391
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.48822214
|
||
|
|
One electron energy -321.68307945
|
||
|
|
Two electron energy 110.98438905
|
||
|
|
Virial quotient -0.99807317
|
||
|
|
Correlation energy -0.42751869
|
||
|
|
!RSPT2 STATE 1.4 Energy -152.194402602363
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.91457866
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.32462709
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -152.165084289223
|
||
|
|
|
||
|
|
Correlation energy -0.43841189
|
||
|
|
!RSPT3 STATE 1.4 Energy -152.205295803885
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 217.91 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 11 21.67 500 610 700 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 * 120.70 57.01 58.59 1.08 3.88 0.01
|
||
|
|
REAL TIME * 124.37 SEC
|
||
|
|
DISK USED * 662.65 MB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
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: 22
|
||
|
|
Maximum number of shells: 7
|
||
|
|
Maximum number of spin couplings: 132
|
||
|
|
|
||
|
|
Reference space: 825 conf 1408 CSFs
|
||
|
|
N elec internal: 19143 conf 48762 CSFs
|
||
|
|
N-1 el internal: 22708 conf 96948 CSFs
|
||
|
|
N-2 el internal: 15210 conf 102870 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 8
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of active orbitals: 9 ( 4 3 2 0 )
|
||
|
|
Number of external orbitals: 169 ( 64 37 46 22 )
|
||
|
|
|
||
|
|
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 -151.91301854
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-02
|
||
|
|
Number of N-2 electron functions: 144
|
||
|
|
Number of N-1 electron functions: 96948
|
||
|
|
|
||
|
|
Number of internal configurations: 12516
|
||
|
|
Number of singly external configurations: 4317654
|
||
|
|
Number of doubly external configurations: 531717
|
||
|
|
Total number of contracted configurations: 4861887
|
||
|
|
Total number of uncontracted configurations: 389493102
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 58.50428779
|
||
|
|
Core energy: -151.57034642
|
||
|
|
Zeroth-order valence energy: -8.16282998
|
||
|
|
Zeroth-order total energy: -101.22888861
|
||
|
|
First-order energy: -50.68412993
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.22 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03185846 -0.00955754 -151.92257607 -0.00955754 -0.38024319 0.32D-01 0.56D-01 1.22
|
||
|
|
2 1 1 1.09021138 -0.41212377 -152.32514231 -0.40256624 -0.00093693 0.37D-03 0.19D-03 3.57
|
||
|
|
3 1 1 1.09093939 -0.41431453 -152.32733307 -0.00219075 -0.00141722 0.10D-04 0.26D-05 5.92
|
||
|
|
4 1 1 1.09118624 -0.41443123 -152.32744977 -0.00011671 -0.00001865 0.30D-06 0.91D-07 8.26
|
||
|
|
5 1 1 1.09121739 -0.41444189 -152.32746043 -0.00001066 -0.00003285 0.12D-07 0.28D-08 10.61
|
||
|
|
6 1 1 1.09122254 -0.41444351 -152.32746205 -0.00000162 -0.00000088 0.53D-09 0.12D-09 12.94
|
||
|
|
7 1 1 1.09122360 -0.41444380 -152.32746234 -0.00000029 -0.00000106 0.28D-10 0.54D-11 15.28
|
||
|
|
8 1 1 1.09122375 -0.41444384 -152.32746237 -0.00000004 -0.00000005 0.15D-11 0.29D-12 17.62
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.09122375 -0.38707671 -152.30009525
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00557518 0.00258536
|
||
|
|
Space S -0.11363048 0.03308833
|
||
|
|
Space P -0.26787105 0.05555006
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.0%
|
||
|
|
S 20.0% 18.3%
|
||
|
|
P 0.3% 52.3% 0.7%
|
||
|
|
|
||
|
|
Initialization: 2.0%
|
||
|
|
Other: 3.3%
|
||
|
|
|
||
|
|
Total CPU: 17.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00258536 gnorms= 0.03308833 gnormp= 0.05555006 gnorm= 1.09122375
|
||
|
|
ecorri= -0.00557518 ecorrs= -0.11363048 ecorrp= -0.26787105 ecorr= -0.41444384
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222200220220 0.9533370
|
||
|
|
222200220202 -0.1101136
|
||
|
|
222200202220 -0.1092671
|
||
|
|
2222002/\220 0.0895602
|
||
|
|
2222002202/\ 0.0877852
|
||
|
|
222200/2\2/\ -0.0851432
|
||
|
|
222/\02/\220 -0.0765795
|
||
|
|
2222002/\2/\ 0.0651847
|
||
|
|
222200022220 -0.0512170
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00258536 -0.00557518 0.40250506
|
||
|
|
Singles 0.03308833 -0.11363044 -0.24332874
|
||
|
|
Pairs 0.05555006 -0.26787103 -0.57362015
|
||
|
|
Total 1.09122375 -0.38707666 -0.41444384
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -151.91301854
|
||
|
|
Nuclear energy 58.50428779
|
||
|
|
Kinetic energy 152.13281842
|
||
|
|
One electron energy -321.55602099
|
||
|
|
Two electron energy 110.72427082
|
||
|
|
Virial quotient -1.00127943
|
||
|
|
Correlation energy -0.41444384
|
||
|
|
!RSPT2 STATE 1.1 Energy -152.327462374127
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40267638
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.02350128
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -152.310415918994
|
||
|
|
|
||
|
|
Correlation energy -0.43364946
|
||
|
|
!RSPT3 STATE 1.1 Energy -152.346668000703
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 217.91 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 11 21.67 500 610 700 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 * 178.59 57.89 57.01 58.59 1.08 3.88 0.01
|
||
|
|
REAL TIME * 183.62 SEC
|
||
|
|
DISK USED * 662.65 MB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 1
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Number of reference states: 1 Roots: 1
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Reference symmetry: 4 Singlet
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Number of electrons: 22
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Maximum number of shells: 7
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Maximum number of spin couplings: 132
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Reference space: 646 conf 1268 CSFs
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N elec internal: 18969 conf 48525 CSFs
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N-1 el internal: 21559 conf 95850 CSFs
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N-2 el internal: 12946 conf 99008 CSFs
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Number of electrons in valence space: 16
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Maximum number of open shell orbitals in reference space: 8
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Maximum number of open shell orbitals in internal spaces: 12
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Number of core orbitals: 3 ( 3 0 0 0 )
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Number of closed-shell orbitals: 3 ( 2 0 1 0 )
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Number of active orbitals: 9 ( 4 3 2 0 )
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Number of external orbitals: 169 ( 64 37 46 22 )
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 5
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -151.76688391
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02
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Number of N-2 electron functions: 144
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Number of N-1 electron functions: 95850
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Number of internal configurations: 11902
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Number of singly external configurations: 4249581
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Number of doubly external configurations: 531717
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Total number of contracted configurations: 4793200
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Total number of uncontracted configurations: 374921977
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.30D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 58.50428779
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Core energy: -151.57034642
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Zeroth-order valence energy: -7.65667866
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Zeroth-order total energy: -100.72273728
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First-order energy: -51.04414663
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Diagonal Coupling coefficients finished. Storage: 4430760 words, CPU-Time: 0.21 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 679393 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 1 1.03473594 -0.01042078 -151.77730469 -0.01042078 -0.38458255 0.35D-01 0.55D-01 1.12
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2 1 1 1.09119057 -0.41410272 -152.18098663 -0.40368193 -0.00013107 0.35D-03 0.21D-03 3.43
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3 1 1 1.09220166 -0.41638325 -152.18326716 -0.00228053 -0.00147381 0.11D-04 0.25D-05 5.72
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4 1 1 1.09242503 -0.41649443 -152.18337834 -0.00011118 0.00000738 0.31D-06 0.12D-06 8.01
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5 1 1 1.09246216 -0.41650698 -152.18339089 -0.00001255 -0.00003500 0.15D-07 0.32D-08 10.30
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6 1 1 1.09246678 -0.41650844 -152.18339235 -0.00000147 0.00000011 0.63D-09 0.17D-09 12.59
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7 1 1 1.09246808 -0.41650880 -152.18339271 -0.00000036 -0.00000115 0.35D-10 0.70D-11 14.87
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8 1 1 1.09246822 -0.41650883 -152.18339275 -0.00000004 -0.00000000 0.19D-11 0.41D-12 17.15
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Energies without level shift correction:
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8 1 1 1.09246822 -0.38876837 -152.15565228
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Energy contributions for state 1.4:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00370736 0.00151023
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Space S -0.11653230 0.03533866
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Space P -0.26852871 0.05561933
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 2.7%
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S 19.9% 18.7%
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P 0.3% 52.4% 0.6%
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Initialization: 2.0%
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Other: 3.3%
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Total CPU: 17.1 seconds
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=====================================
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gnormi= 1.00151023 gnorms= 0.03533866 gnormp= 0.05561933 gnorm= 1.09246822
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ecorri= -0.00370736 ecorrs= -0.11653230 ecorrp= -0.26852871 ecorr= -0.41650883
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Reference coefficients greater than 0.0500000
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=============================================
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2222002/022\ 0.9469090
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22220020/22\ -0.1504640
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222200/202\2 -0.0944181
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222200//\22\ -0.0905132
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2222000/222\ -0.0858817
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222200/2022\ -0.0829284
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222200//\2\2 -0.0751622
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22220002/22\ 0.0703503
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222200/\/22\ 0.0670049
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RESULTS FOR STATE 1.4
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00151023 -0.00370735 0.40856498
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Singles 0.03533866 -0.11653226 -0.24969482
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Pairs 0.05561933 -0.26852869 -0.57537900
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Total 1.09246822 -0.38876830 -0.41650883
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -151.76688391
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Nuclear energy 58.50428779
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Kinetic energy 152.49163481
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One electron energy -321.71495143
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Two electron energy 111.02727089
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Virial quotient -0.99797863
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Correlation energy -0.41650883
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!RSPT2 STATE 1.4 Energy -152.183392745349
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Properties without orbital relaxation:
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!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.94347383
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Dipole moment /Debye 0.00000000 0.00000000 -2.39807127
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!RSPT expec <1.4|H|1.4> -152.166425352041
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Correlation energy -0.43648633
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!RSPT3 STATE 1.4 Energy -152.203370244095
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 217.91 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 11 21.67 500 610 700 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 RS3 RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 235.34 56.75 57.89 57.01 58.59 1.08 3.88 0.01
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REAL TIME * 241.70 SEC
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DISK USED * 662.65 MB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -152.203370244095
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RS3 RS3 RS3 RS3 MULTI
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-152.20337024 -152.34666800 -152.20529580 -152.34680778 -151.76688391
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**********************************************************************************************************************************
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Molpro calculation terminated
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