1177 lines
49 KiB
Plaintext
1177 lines
49 KiB
Plaintext
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Working directory : /state/partition2/1192347/molpro.RTYTarHEXU/
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Global scratch directory : /state/partition2/1192347/molpro.RTYTarHEXU/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192347/molpro.RTYTarHEXU/
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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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***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A1 calculation (complete val
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memory,2000,m
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file,2,diazo_sa2cas9_avtz_3a1.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 -2.30830005
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N 0.00000000 0.00000000 0.14457890
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N 0.00000000 0.00000000 2.29923216
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H 0.00000000 1.79875201 -3.24272317
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H 0.00000000 -1.79875201 -3.24272317}
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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,22,1,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,22,1,0}
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{RS3,shift=0.3
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wf,22,1,2}
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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,22,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A1 calculation (co
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64 bit serial version DATE: 08-Dec-21 TIME: 16:20:03
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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 diazo_sa2cas9_avtz_3a1.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) = -0.62393457 -0.98846321
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.44565068
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_HOMO = 2.20000000
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_EHOMO = -0.25085307
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_LUMO = 3.30000000
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_ELUMO = 0.25595456
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_ENERGY(1:2) = -148.06017829 -147.90334719
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -147.98176274
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_ENUC = 61.23094290
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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 = 08-Oct-21
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_LASTORB = MCSCF
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_PGROUP = C2v
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_TIME = 16:18:15
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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) = 5.64419761 5.64419761
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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) = -3.22856922 -3.22856922
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_SYM_CATION = 2.00000000
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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 * 0.19 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 N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -2.308300050
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2 N 7.00 0.000000000 0.000000000 0.144578900
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3 N 7.00 0.000000000 0.000000000 2.299232160
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4 H 1.00 0.000000000 1.798752010 -3.242723170
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5 H 1.00 0.000000000 -1.798752010 -3.242723170
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Bond lengths in Bohr (Angstrom)
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1-2 2.452878950 1-4 2.026981835 1-5 2.026981835 2-3 2.154653260
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( 1.298007641) ( 1.072632594) ( 1.072632594) ( 1.140193403)
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Bond angles
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1-2-3 180.00000000 2-1-4 117.45116060 2-1-5 117.45116060 4-1-5 125.09767880
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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 61.23094290
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Eigenvalues of metric
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1 0.295E-04 0.835E-04 0.109E-03 0.322E-03 0.417E-03 0.874E-03 0.116E-02 0.134E-02
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2 0.937E-03 0.177E-02 0.598E-02 0.794E-02 0.114E-01 0.159E-01 0.267E-01 0.406E-01
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3 0.627E-04 0.544E-03 0.693E-03 0.143E-02 0.196E-02 0.324E-02 0.488E-02 0.842E-02
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4 0.544E-02 0.102E-01 0.228E-01 0.566E-01 0.906E-01 0.185E+00 0.240E+00 0.298E+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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225.706 MB (compressed) written to integral file ( 61.0%)
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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 34861050. INTEGRALS IN 101 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 0.92 SEC
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SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.56 SEC, REAL TIME: 0.75 SEC
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FILE SIZES: FILE 1: 256.5 MBYTE, FILE 4: 423.7 MBYTE, TOTAL: 680.2 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 208.16 500 700 610 900 950 970 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 * 3.99 3.85 0.01
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REAL TIME * 5.02 SEC
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DISK USED * 670.40 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=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1868 (2628 determinants, 10584 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: 7511
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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 12 40 0 -147.98176274 -147.98176274 -0.00000000 0.00003191 0.00000000 0.00000001 0.70E-08 0.63
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08)
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Final energy: -147.98176274
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 2 1 s 0.99833
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2.1 2.00000 0.00000 3 1 s 0.99901
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3.1 2.00000 0.00000 1 1 s 1.00054
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4.1 2.00000 0.00000 1 2 s 0.29478 3 2 s 0.85314 3 4 s 0.26629 3 1 pz 0.27980
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4 1 s 0.25898
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5.1 2.00000 0.00000 1 2 s -0.68344 1 1 pz 0.26550 3 2 s 0.34154 4 1 s -0.65791
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4 3 s 0.30354
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6.1 1.00000 0.00000 1 1 pz -0.37258 2 2 s -0.86679 3 1 pz 0.35511
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7.1 1.00000 0.00000 1 1 pz 0.39734 2 1 pz -0.75514 3 1 pz 0.59563
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8.1 1.00000 0.00000 1 2 s 0.45847 1 4 s -0.30422 1 1 pz 0.66925 2 2 s -1.33736
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2 5 s -0.28271 2 1 pz -0.27857 3 2 s 0.52609 3 4 s 0.37170
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3 1 pz -0.99421
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9.1 1.00000 0.00000 1 2 s 0.57264 1 1 pz 0.78908 1 2 pz 0.26870 1 2 d0 0.26513
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2 5 s -0.26946 2 1 pz 1.67192 2 3 pz -0.47074 3 2 s -0.49760
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3 4 s -0.33028 3 1 pz 0.72848
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1.2 1.00000 0.00000 1 1 px 0.25551 2 1 px 0.71175 3 1 px 0.48765
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2.2 1.00000 0.00000 1 1 px 0.67981 3 1 px -0.61782
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3.2 1.00000 0.00000 1 1 px -0.58506 2 1 px 0.74198 3 1 px -0.61817
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1.3 2.00000 0.00000 1 1 py 0.68591 4 1 s 0.85867 4 3 s -0.48433
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2.3 1.00000 0.00000 2 1 py -0.69238 3 1 py -0.58895
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3.3 1.00000 0.00000 2 1 py -1.01459 3 1 py 0.94410
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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2200 220 20 0.94922604
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2200 202 20 -0.16875508
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2200 220 02 -0.12936551
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2200 022 20 -0.05827153
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2200 b2a ab 0.05750937
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2200 a2b ba 0.05750937
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Energy: -148.06017829
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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2200 2aa 20 0.96829718
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2200 2aa 02 -0.13834857
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2200 aa2 ba 0.06270819
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2200 a2a ba -0.06265169
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Energy: -147.90334719
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -148.060178288294
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Nuclear energy 61.23094290
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Kinetic energy 147.97909634
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One electron energy -320.70238646
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Two electron energy 111.41126527
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Virial ratio 2.00054793
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!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.62393456
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Dipole moment /Debye 0.00000000 0.00000000 -1.58588347
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Results for state 1.1 Triplet
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=============================
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!MCSCF STATE 1.1 Triplet Energy -147.903347193778
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Nuclear energy 61.23094290
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Kinetic energy 148.49044788
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One electron energy -321.00657251
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Two electron energy 111.87228242
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Virial ratio 1.99604621
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!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.98846321
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Dipole moment /Debye 0.00000000 0.00000000 -2.51242288
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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 Singlet|DMZ|1.1 Singlet> -0.623934562704 au = -1.585883474258 Debye
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!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.988463209489 au = -2.512422876601 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -15.64288 2 1 s 0.99833
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2.1 2.00000 -15.60675 3 1 s 0.99901
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3.1 2.00000 -11.26969 1 1 s 1.00054
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4.1 2.00000 -0.94109 1 2 s 0.29478 3 2 s 0.85314 3 4 s 0.26629 3 1 pz 0.27980
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4 1 s 0.25898
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5.1 2.00000 -0.88535 1 2 s -0.68344 1 1 pz 0.26550 3 2 s 0.34154 4 1 s -0.65791
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4 3 s 0.30354
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6.1 1.98466 -1.17239 1 1 pz -0.26817 2 2 s -0.86567 3 1 pz 0.48330
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7.1 1.97852 -0.89509 1 1 pz 0.47215 2 1 pz -0.75535 3 1 pz 0.49619
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8.1 0.02286 0.70763 1 2 s 0.62025 1 4 s -0.29164 1 1 pz 0.89052 2 2 s -1.34366
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2 5 s -0.35507 2 1 pz 0.28010 2 3 pz -0.34621 3 2 s 0.33537
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3 1 pz -0.70317
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9.1 0.01480 1.26796 1 2 s 0.39238 1 1 pz 0.52856 1 2 pz 0.25451 2 1 pz 1.67105
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2 3 pz -0.37847 3 2 s -0.64184 3 4 s -0.43319 3 1 pz 1.01281
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1.2 1.97531 -0.62865 1 1 px 0.25678 2 1 px 0.70356 3 1 px 0.49779
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2.2 1.46818 -0.24899 1 1 px 0.69372 3 1 px -0.60140
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3.2 0.55491 0.11689 1 1 px -0.56792 2 1 px 0.75154 3 1 px -0.62623
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1.3 2.00000 -0.63737 1 1 py 0.68591 4 1 s 0.85867 4 3 s -0.48433
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2.3 1.93426 -0.55987 2 1 py -0.69901 3 1 py -0.58276
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3.3 0.06651 0.27856 2 1 py -1.01003 3 1 py 0.94794
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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 (Singlet)
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=======================================
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2200 220 20 0.94930921
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2200 202 20 -0.16841057
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2200 220 02 -0.12954120
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2200 022 20 -0.05837504
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2200 b2a ab 0.05729841
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2200 a2b ba 0.05729841
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Energy: -148.06017829
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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2200 2aa 20 0.96774129
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2200 2aa 02 -0.13791674
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2200 aa2 ba 0.06450073
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2200 a2a ba -0.06148232
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Energy: -147.90334719
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 220.73 500 700 610 900 950 970 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 MULTI INT RESTART
|
|
CPU TIMES * 5.00 1.02 3.85 0.01
|
|
REAL TIME * 6.19 SEC
|
|
DISK USED * 670.40 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: 0.28 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 -148.06017829
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.67D-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= 0.33D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41038317
|
|
Zeroth-order valence energy: -12.01754708
|
|
Zeroth-order total energy: -101.19698735
|
|
First-order energy: -46.86319093
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.23 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 1.03377273 -0.01013182 -148.07031011 -0.01013182 -0.37092138 0.34D-01 0.56D-01 1.64
|
|
2 1 1 1.09430715 -0.40749488 -148.46767317 -0.39736306 -0.00225659 0.50D-03 0.21D-03 3.98
|
|
3 1 1 1.09584495 -0.41052143 -148.47069971 -0.00302654 -0.00175451 0.18D-04 0.45D-05 6.32
|
|
4 1 1 1.09618901 -0.41070057 -148.47087886 -0.00017915 -0.00005919 0.74D-06 0.19D-06 8.66
|
|
5 1 1 1.09625749 -0.41072430 -148.47090258 -0.00002373 -0.00005149 0.42D-07 0.89D-08 11.00
|
|
6 1 1 1.09626922 -0.41072800 -148.47090629 -0.00000370 -0.00000277 0.27D-08 0.51D-09 13.33
|
|
7 1 1 1.09627235 -0.41072897 -148.47090726 -0.00000098 -0.00000212 0.19D-09 0.33D-10 15.65
|
|
8 1 1 1.09627294 -0.41072912 -148.47090741 -0.00000014 -0.00000015 0.15D-10 0.24D-11 17.96
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09627294 -0.38184723 -148.44202552
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00687750 0.00329553
|
|
Space S -0.11607009 0.03615178
|
|
Space P -0.25889964 0.05682563
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 19.5% 18.0%
|
|
P 0.3% 50.8% 0.7%
|
|
|
|
Initialization: 4.3%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 18.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00329553 gnorms= 0.03615178 gnormp= 0.05682563 gnorm= 1.09627294
|
|
ecorri= -0.00687750 ecorrs= -0.11607009 ecorrp= -0.25889964 ecorr= -0.41072912
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222200220220 0.9493092
|
|
222200202220 -0.1684106
|
|
222200220202 -0.1295407
|
|
222200/2\2/\ -0.0937474
|
|
222/\02/\220 0.0718577
|
|
2222002/\2/\ 0.0684213
|
|
222200022220 -0.0583748
|
|
222/0\2202/\ 0.0571115
|
|
222/0\/2\220 0.0500906
|
|
|
|
|
|
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 0.00329553 -0.00687744 0.39593352
|
|
Singles 0.03615178 -0.11606995 -0.24969848
|
|
Pairs 0.05682563 -0.25889960 -0.55696415
|
|
Total 1.09627294 -0.38184699 -0.41072912
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.06017829
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.28315562
|
|
One electron energy -320.52938296
|
|
Two electron energy 110.82753265
|
|
Virial quotient -1.00126617
|
|
Correlation energy -0.41072912
|
|
!RSPT2 STATE 1.1 Energy -148.470907405419
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.62451650
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.58736260
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.449248319220
|
|
|
|
Correlation energy -0.42652697
|
|
!RSPT3 STATE 1.1 Energy -148.486705258021
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 220.73 500 700 610 900 950 970 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 * 63.48 58.48 1.02 3.85 0.01
|
|
REAL TIME * 66.31 SEC
|
|
DISK USED * 670.40 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 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 699 conf 1868 CSFs
|
|
N elec internal: 18765 conf 78372 CSFs
|
|
N-1 el internal: 22321 conf 173241 CSFs
|
|
N-2 el internal: 14043 conf 193863 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 -147.90334719
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 173241
|
|
|
|
Number of internal configurations: 19568
|
|
Number of singly external configurations: 7702380
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 8253665
|
|
Total number of uncontracted configurations: 732679390
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41038317
|
|
Zeroth-order valence energy: -11.28920622
|
|
Zeroth-order total energy: -100.46864649
|
|
First-order energy: -47.43470070
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6527028 words, CPU-Time: 0.33 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1875431 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 1.04314055 -0.01294217 -147.91628936 -0.01294217 -0.38432422 0.43D-01 0.57D-01 1.83
|
|
2 1 1 1.10296686 -0.42108178 -148.32442897 -0.40813961 -0.00153613 0.60D-03 0.29D-03 5.81
|
|
3 1 1 1.10510525 -0.42467757 -148.32802477 -0.00359580 -0.00209771 0.27D-04 0.54D-05 9.77
|
|
4 1 1 1.10546571 -0.42487813 -148.32822532 -0.00020055 -0.00002769 0.11D-05 0.32D-06 13.74
|
|
5 1 1 1.10556253 -0.42491122 -148.32825841 -0.00003309 -0.00006575 0.74D-07 0.13D-07 17.70
|
|
6 1 1 1.10557457 -0.42491507 -148.32826227 -0.00000385 -0.00000160 0.48D-08 0.92D-09 21.65
|
|
7 1 1 1.10557933 -0.42491655 -148.32826375 -0.00000148 -0.00000286 0.40D-09 0.56D-10 25.58
|
|
8 1 1 1.10557993 -0.42491669 -148.32826388 -0.00000014 -0.00000011 0.34D-10 0.44D-11 29.53
|
|
9 1 1 1.10558024 -0.42491676 -148.32826396 -0.00000007 -0.00000016 0.35D-11 0.34D-12 33.46
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.10558024 -0.39324269 -148.29658989
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00579847 0.00275128
|
|
Space S -0.12695971 0.04513881
|
|
Space P -0.26048452 0.05769015
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 18.1% 33.7%
|
|
P 0.3% 40.4% 0.3%
|
|
|
|
Initialization: 1.5%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 33.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00275128 gnorms= 0.04513881 gnormp= 0.05769015 gnorm= 1.10558024
|
|
ecorri= -0.00579847 ecorrs= -0.12695971 ecorrp= -0.26048452 ecorr= -0.42491676
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002//220 0.9677413
|
|
2222002//202 -0.1379167
|
|
222200//22\/ 0.0605544
|
|
222200/2/2/\ 0.0561528
|
|
222200/2/2\/ -0.0554472
|
|
222200//22/\ -0.0521637
|
|
|
|
|
|
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 0.00275128 -0.00579845 0.41238571
|
|
Singles 0.04513881 -0.12695968 -0.27437154
|
|
Pairs 0.05769015 -0.26048451 -0.56293093
|
|
Total 1.10558024 -0.39324263 -0.42491676
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.90334719
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.68346731
|
|
One electron energy -320.62837646
|
|
Two electron energy 111.06916961
|
|
Virial quotient -0.99761101
|
|
Correlation energy -0.42491676
|
|
!RSPT2 STATE 1.1 Energy -148.328263957849
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.95278475
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.42173728
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.297686793684
|
|
|
|
Correlation energy -0.43597408
|
|
!RSPT3 STATE 1.1 Energy -148.339321271833
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 220.73 500 700 610 900 950 970 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 * 180.89 117.41 58.48 1.02 3.85 0.01
|
|
REAL TIME * 186.65 SEC
|
|
DISK USED * 670.40 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 -148.06017829
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.67D-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= 0.33D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41038317
|
|
Zeroth-order valence energy: -8.11681780
|
|
Zeroth-order total energy: -97.29625807
|
|
First-order energy: -50.76392022
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.23 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 1.03222536 -0.00966761 -148.06984590 -0.00966761 -0.36855921 0.32D-01 0.56D-01 1.23
|
|
2 1 1 1.09209422 -0.40432125 -148.46449954 -0.39465364 -0.00222960 0.45D-03 0.20D-03 3.57
|
|
3 1 1 1.09353335 -0.40721603 -148.46739432 -0.00289478 -0.00168598 0.16D-04 0.42D-05 5.91
|
|
4 1 1 1.09385886 -0.40738448 -148.46756277 -0.00016845 -0.00005750 0.63D-06 0.17D-06 8.24
|
|
5 1 1 1.09392160 -0.40740617 -148.46758446 -0.00002169 -0.00004795 0.34D-07 0.78D-08 10.56
|
|
6 1 1 1.09393230 -0.40740954 -148.46758783 -0.00000337 -0.00000262 0.21D-08 0.43D-09 12.88
|
|
7 1 1 1.09393506 -0.40741040 -148.46758869 -0.00000086 -0.00000191 0.14D-09 0.27D-10 15.20
|
|
8 1 1 1.09393558 -0.40741052 -148.46758881 -0.00000012 -0.00000014 0.11D-10 0.19D-11 17.51
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09393558 -0.37922985 -148.43940814
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00670480 0.00309325
|
|
Space S -0.11444955 0.03453377
|
|
Space P -0.25807550 0.05630857
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 20.1% 18.4%
|
|
P 0.4% 51.9% 0.5%
|
|
|
|
Initialization: 2.1%
|
|
Other: 3.5%
|
|
|
|
Total CPU: 17.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00309325 gnorms= 0.03453377 gnormp= 0.05630857 gnorm= 1.09393558
|
|
ecorri= -0.00670480 ecorrs= -0.11444955 ecorrp= -0.25807550 ecorr= -0.40741052
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222200220220 0.9493092
|
|
222200202220 -0.1684106
|
|
222200220202 -0.1295407
|
|
222200/2\2/\ -0.0937474
|
|
222/\02/\220 0.0718577
|
|
2222002/\2/\ 0.0684213
|
|
222200022220 -0.0583748
|
|
222/0\2202/\ 0.0571115
|
|
222/0\/2\220 0.0500906
|
|
|
|
|
|
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 0.00309325 -0.00670475 0.39300428
|
|
Singles 0.03453377 -0.11444943 -0.24590852
|
|
Pairs 0.05630857 -0.25807546 -0.55450629
|
|
Total 1.09393558 -0.37922964 -0.40741052
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.06017829
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.27151941
|
|
One electron energy -320.51977565
|
|
Two electron energy 110.82124394
|
|
Virial quotient -1.00132237
|
|
Correlation energy -0.40741052
|
|
!RSPT2 STATE 1.1 Energy -148.467588812836
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.62511272
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.58887804
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.450240943757
|
|
|
|
Correlation energy -0.42670344
|
|
!RSPT3 STATE 1.1 Energy -148.486881725459
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 220.73 500 700 610 900 950 970 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 * 238.98 58.09 117.41 58.48 1.02 3.85 0.01
|
|
REAL TIME * 246.35 SEC
|
|
DISK USED * 670.40 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 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 699 conf 1868 CSFs
|
|
N elec internal: 18765 conf 78372 CSFs
|
|
N-1 el internal: 22321 conf 173241 CSFs
|
|
N-2 el internal: 14043 conf 193863 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 -147.90334719
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 173241
|
|
|
|
Number of internal configurations: 19568
|
|
Number of singly external configurations: 7702380
|
|
Number of doubly external configurations: 531717
|
|
Total number of contracted configurations: 8253665
|
|
Total number of uncontracted configurations: 732679390
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41038317
|
|
Zeroth-order valence energy: -7.59461764
|
|
Zeroth-order total energy: -96.77405791
|
|
First-order energy: -51.12928928
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6527028 words, CPU-Time: 0.33 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1875431 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 1.03547328 -0.01064199 -147.91398918 -0.01064199 -0.37630444 0.35D-01 0.55D-01 1.83
|
|
2 1 1 1.09362593 -0.41014471 -148.31349191 -0.39950273 -0.00152257 0.47D-03 0.25D-03 5.78
|
|
3 1 1 1.09535646 -0.41334306 -148.31669025 -0.00319835 -0.00189013 0.19D-04 0.45D-05 9.74
|
|
4 1 1 1.09568721 -0.41352143 -148.31686862 -0.00017837 -0.00003030 0.71D-06 0.24D-06 13.69
|
|
5 1 1 1.09576073 -0.41354673 -148.31689393 -0.00002531 -0.00005538 0.41D-07 0.93D-08 17.65
|
|
6 1 1 1.09577175 -0.41355022 -148.31689742 -0.00000349 -0.00000175 0.24D-08 0.58D-09 21.61
|
|
7 1 1 1.09577500 -0.41355124 -148.31689843 -0.00000101 -0.00000223 0.17D-09 0.34D-10 25.55
|
|
8 1 1 1.09577556 -0.41355137 -148.31689856 -0.00000013 -0.00000011 0.13D-10 0.25D-11 29.50
|
|
9 1 1 1.09577575 -0.41355141 -148.31689860 -0.00000004 -0.00000011 0.11D-11 0.19D-12 33.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.09577575 -0.38481868 -148.28816588
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00551361 0.00241765
|
|
Space S -0.12141254 0.03735882
|
|
Space P -0.25789254 0.05599928
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 18.2% 33.7%
|
|
P 0.2% 40.4% 0.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 33.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00241765 gnorms= 0.03735882 gnormp= 0.05599928 gnorm= 1.09577575
|
|
ecorri= -0.00551361 ecorrs= -0.12141254 ecorrp= -0.25789254 ecorr= -0.41355141
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002//220 0.9677413
|
|
2222002//202 -0.1379167
|
|
222200//22\/ 0.0605544
|
|
222200/2/2/\ 0.0561528
|
|
222200/2/2\/ -0.0554472
|
|
222200//22/\ -0.0521637
|
|
|
|
|
|
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 0.00241765 -0.00551359 0.40170080
|
|
Singles 0.03735882 -0.12141251 -0.26095573
|
|
Pairs 0.05599928 -0.25789253 -0.55429648
|
|
Total 1.09577575 -0.38481864 -0.41355141
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.90334719
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.70080615
|
|
One electron energy -320.69292035
|
|
Two electron energy 111.14507884
|
|
Virial quotient -0.99741826
|
|
Correlation energy -0.41355141
|
|
!RSPT2 STATE 1.1 Energy -148.316898602921
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.97057288
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.46695019
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.299570699105
|
|
|
|
Correlation energy -0.43417211
|
|
!RSPT3 STATE 1.1 Energy -148.337519308114
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 220.73 500 700 610 900 950 970 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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 356.38 117.40 58.09 117.41 58.48 1.02 3.85 0.01
|
|
REAL TIME * 366.78 SEC
|
|
DISK USED * 670.40 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -148.337519308114
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-148.33751931 -148.48688173 -148.33932127 -148.48670526 -147.90334719
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|