1192 lines
50 KiB
Plaintext
1192 lines
50 KiB
Plaintext
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Working directory : /state/partition2/1192335/molpro.8HPXh8Mczm/
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Global scratch directory : /state/partition2/1192335/molpro.8HPXh8Mczm/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192335/molpro.8HPXh8Mczm/
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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(10,10)/aug-cc-pVTZ S0,triplet 1B1 calculation (complete val
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memory,2000,m
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file,2,diazo_sa2cas10_avtz_3b1.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,10,3,3,0
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closed,5,0,1,0
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wf,22,1,0
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wf,22,2,2
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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,22,2,2}
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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,22,2,2}
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Commands initialized (810), CPU time= 0.00 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 * diazomethane, CASPT3(10,10)/aug-cc-pVTZ S0,triplet 1B1 calculation (co
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64 bit serial version DATE: 08-Dec-21 TIME: 15:36:03
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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_sa2cas10_avtz_3b1.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) = -0.59956502 0.35256351
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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) = -148.06205375 -147.89841411
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -147.98023393
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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) = 5.55135007 5.55135007
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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 * 0.11 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: 0.69 SEC, REAL TIME: 0.94 SEC
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SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 0.77 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 * 4.06 3.95 0.01
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REAL TIME * 5.14 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: 10 ( 5 3 2 0 )
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Number of external orbitals: 168 ( 63 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: 5072 (16072 determinants, 63504 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 7516 (11148 determinants, 44100 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: 906 ( 27 closed/active, 361 closed/virtual, 0 active/active, 518 active/virtual )
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Total number of variables: 28126
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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 18 54 0 -147.98023393 -147.98023393 -0.00000000 0.00003810 0.00000000 0.00000001 0.98E-08 1.08
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.34E-08)
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Final energy: -147.98023393
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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 0.99870
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2.1 2.00000 0.00000 3 1 s 0.99930
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3.1 2.00000 0.00000 1 1 s 1.00053
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4.1 2.00000 0.00000 3 2 s 0.91493 3 4 s 0.28498 3 1 pz 0.31591
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5.1 2.00000 0.00000 1 2 s -0.73734 1 1 pz 0.28346 4 1 s -0.68872 4 3 s 0.32968
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6.1 1.00000 0.00000 1 1 pz -0.37576 2 2 s -0.88339 3 1 pz 0.34182
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7.1 1.00000 0.00000 1 1 pz 0.38138 2 1 pz -0.77170 3 1 pz 0.61017
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8.1 1.00000 0.00000 1 2 s -0.30584 1 4 s -0.29408 1 5 s 0.43007 1 3 pz 0.36910
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1 4 pz 0.55050 2 5 s 0.33014 2 3 pz 0.46890 2 4 pz 0.58707
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3 4 s -0.56440 3 5 s -1.28776 3 3 pz 0.25799 4 3 s 0.55458
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4 4 s 0.90768
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9.1 1.00000 0.00000 1 2 s 0.41452 1 4 s -0.34864 1 1 pz 0.66519 2 2 s -1.34716
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2 1 pz -0.31631 3 2 s 0.52812 3 4 s 0.34851 3 1 pz -1.02682
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10.1 1.00000 0.00000 1 2 s 0.57633 1 1 pz 0.80594 1 2 pz 0.26067 1 2 d0 0.26865
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2 2 s -0.27958 2 1 pz 1.67852 2 3 pz -0.47159 3 2 s -0.49172
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3 4 s -0.33646 3 1 pz 0.72002
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1.2 1.00000 0.00000 1 1 px 0.25062 2 1 px 0.71625 3 1 px 0.52428
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2.2 1.00000 0.00000 1 1 px 0.70649 3 1 px -0.58090
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3.2 1.00000 0.00000 1 1 px -0.63514 2 1 px 0.99102 3 1 px -0.82405
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1.3 2.00000 0.00000 1 1 py 0.70448 4 1 s 0.85001 4 3 s -0.49075
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2.3 1.00000 0.00000 2 1 py -0.71569 3 1 py -0.60398
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3.3 1.00000 0.00000 2 1 py -1.03654 3 1 py 0.97271
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CI Coefficients of symmetry 1
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=============================
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22000 220 20 0.95485031
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22000 220 02 -0.12887138
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22000 202 20 -0.12318633
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22000 022 20 -0.06942657
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22000 b2a ab 0.05989133
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22000 a2b ba 0.05989133
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Energy: -148.06205375
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CI Coefficients of symmetry 2
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=============================
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22a00 2a0 20 0.94825756
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22a00 2a0 02 -0.13384298
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22a00 aba 20 0.11362103
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22a00 0a2 20 -0.09143595
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22a00 aab ba -0.06175492
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22a00 baa ab -0.06130457
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22a00 aab 20 -0.06075451
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22a00 baa 20 -0.05470669
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Energy: -147.89841411
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -148.062053750898
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Nuclear energy 61.23094290
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Kinetic energy 148.58559387
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One electron energy -321.53340537
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Two electron energy 112.24040872
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Virial ratio 1.99647651
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.59956501
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Dipole moment /Debye 0.00000000 0.00000000 -1.52394225
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -147.898414108308
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Nuclear energy 61.23094290
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Kinetic energy 147.36579364
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One electron energy -316.94706918
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Two electron energy 107.81771218
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Virial ratio 2.00361427
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!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.35256353
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Dipole moment /Debye 0.00000000 0.00000000 0.89612712
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMZ|1.1> -0.599565009615 au = -1.523942248640 Debye
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!MCSCF expec <1.2|DMZ|1.2> 0.352563534295 au = 0.896127119871 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 -15.76432 2 1 s 0.99870
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2.1 2.00000 -15.70766 3 1 s 0.99930
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3.1 2.00000 -11.32479 1 1 s 1.00053
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4.1 2.00000 -1.01053 3 2 s 0.91493 3 4 s 0.28498 3 1 pz 0.31591
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5.1 2.00000 -0.93182 1 2 s -0.73734 1 1 pz 0.28346 4 1 s -0.68872 4 3 s 0.32968
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6.1 1.98286 -1.26913 2 2 s -0.87701 3 1 pz 0.50223
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7.1 1.97733 -0.98277 1 1 pz 0.47226 2 1 pz -0.77164 3 1 pz 0.48539
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8.1 0.50001 0.01276 1 2 s -0.29233 1 4 s -0.30275 1 5 s 0.43267 1 3 pz 0.36626
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1 4 pz 0.55204 2 5 s 0.32297 2 3 pz 0.46193 2 4 pz 0.58813
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3 4 s -0.55815 3 5 s -1.28620 3 3 pz 0.26093 4 3 s 0.55957
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4 4 s 0.90932
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9.1 0.02407 0.64127 1 2 s 0.59217 1 4 s -0.34182 1 1 pz 0.89818 2 2 s -1.36033
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2 5 s -0.31172 2 1 pz 0.26752 2 3 pz -0.33694 3 2 s 0.33520
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3 1 pz -0.72489
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10.1 0.01597 1.18318 1 2 s 0.40225 1 1 pz 0.53487 2 1 pz 1.68624 2 3 pz -0.38289
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3 2 s -0.64152 3 4 s -0.43558 3 1 pz 1.02462
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1.2 1.94944 -0.69464 1 1 px 0.25071 2 1 px 0.71273 3 1 px 0.52857
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2.2 1.47608 -0.29429 1 1 px 0.69862 3 1 px -0.59039
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3.2 0.07373 0.22959 1 1 px -0.64375 2 1 px 0.99184 3 1 px -0.81450
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1.3 2.00000 -0.68245 1 1 py 0.70448 4 1 s 0.85001 4 3 s -0.49075
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2.3 1.93212 -0.64355 2 1 py -0.72401 3 1 py -0.59613
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3.3 0.06840 0.20097 2 1 py -1.03075 3 1 py 0.97753
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Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
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Reoptimze the CI vectors with pseudo canonical orbitals
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CI Coefficients of symmetry 1
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=============================
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22000 220 20 0.95502931
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22000 220 02 -0.12888193
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22000 202 20 -0.12314234
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22000 022 20 -0.06947908
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22000 b2a ab 0.06015214
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22000 a2b ba 0.06015214
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Energy: -148.06205375
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CI Coefficients of symmetry 2
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=============================
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22a00 2a0 20 0.94737830
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22a00 2a0 02 -0.13359753
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22a00 aba 20 0.11366151
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22a00 0a2 20 -0.09099321
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22a00 aab 20 -0.06350175
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22a00 aab ba -0.06171350
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22a00 baa ab -0.06087081
|
|
22a00 baa 20 -0.05197563
|
|
|
|
Energy: -147.89841411
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 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 * 5.70 1.63 3.95 0.01
|
|
REAL TIME * 7.00 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: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2522 conf 5072 CSFs
|
|
N elec internal: 74593 conf 248094 CSFs
|
|
N-1 el internal: 74329 conf 407814 CSFs
|
|
N-2 el internal: 41457 conf 348228 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: 14
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 37 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.32 sec, npass= 1 Memory used: 0.95 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -148.06205375
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.44D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 407814
|
|
|
|
Number of internal configurations: 63000
|
|
Number of singly external configurations: 18119300
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 18801209
|
|
Total number of uncontracted configurations: 1309124464
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41135666
|
|
Zeroth-order valence energy: -11.54910837
|
|
Zeroth-order total energy: -100.72952213
|
|
First-order energy: -47.33253162
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 2.63 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4491059 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 1.03775502 -0.01132651 -148.07338026 -0.01132651 -0.37256581 0.38D-01 0.55D-01 11.74
|
|
2 1 1 1.09559817 -0.40369209 -148.46574584 -0.39236558 -0.00077149 0.84D-03 0.41D-03 22.17
|
|
3 1 1 1.09512326 -0.40715390 -148.46920765 -0.00346181 -0.00231267 0.31D-04 0.95D-05 32.21
|
|
4 1 1 1.09569641 -0.40743556 -148.46948931 -0.00028167 0.00002586 0.14D-05 0.38D-06 42.19
|
|
5 1 1 1.09576190 -0.40745989 -148.46951364 -0.00002433 -0.00007249 0.78D-07 0.17D-07 52.34
|
|
6 1 1 1.09577877 -0.40746521 -148.46951896 -0.00000532 0.00000103 0.50D-08 0.93D-09 62.41
|
|
7 1 1 1.09578219 -0.40746630 -148.46952005 -0.00000109 -0.00000307 0.38D-09 0.57D-10 72.29
|
|
8 1 1 1.09578297 -0.40746648 -148.46952023 -0.00000017 0.00000004 0.31D-10 0.40D-11 82.31
|
|
9 1 1 1.09578320 -0.40746652 -148.46952028 -0.00000005 -0.00000016 0.29D-11 0.31D-12 92.16
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.09578320 -0.37873156 -148.44078532
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00828810 0.00396648
|
|
Space S -0.12073655 0.03841010
|
|
Space P -0.24970692 0.05340661
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.7%
|
|
S 24.5% 29.0%
|
|
P 0.3% 31.6% 0.2%
|
|
|
|
Initialization: 4.0%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 92.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00396648 gnorms= 0.03841010 gnormp= 0.05340661 gnorm= 1.09578320
|
|
ecorri= -0.00828810 ecorrs= -0.12073655 ecorrp= -0.24970692 ecorr= -0.40746652
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222000220220 0.9550293
|
|
2222000220202 -0.1288818
|
|
2222000202220 -0.1231426
|
|
2222000/2\2/\ -0.0978087
|
|
222/0\02/\220 0.0758122
|
|
2222000022220 -0.0694788
|
|
22220002/\2/\ 0.0688036
|
|
222/00\2202/\ 0.0554474
|
|
222/00\/2\220 0.0539085
|
|
|
|
|
|
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 0.00396648 -0.00828808 0.38963263
|
|
Singles 0.03841010 -0.12073652 -0.25979401
|
|
Pairs 0.05340661 -0.24970691 -0.53730514
|
|
Total 1.09578320 -0.37873151 -0.40746652
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.06205375
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.42651379
|
|
One electron energy -320.73028872
|
|
Two electron energy 111.02982554
|
|
Virial quotient -1.00028975
|
|
Correlation energy -0.40746652
|
|
!RSPT2 STATE 1.1 Energy -148.469520275270
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.55477968
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.41010929
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.448724546983
|
|
|
|
Correlation energy -0.42370737
|
|
!RSPT3 STATE 1.1 Energy -148.485761123766
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 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 * 392.42 386.72 1.63 3.95 0.01
|
|
REAL TIME * 401.16 SEC
|
|
DISK USED * 984.44 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: 2 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2367 conf 7516 CSFs
|
|
N elec internal: 73564 conf 425427 CSFs
|
|
N-1 el internal: 73327 conf 759903 CSFs
|
|
N-2 el internal: 39998 conf 682691 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -147.89841411
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 759903
|
|
|
|
Number of internal configurations: 106538
|
|
Number of singly external configurations: 33749948
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 34475395
|
|
Total number of uncontracted configurations: 2562993538
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41135666
|
|
Zeroth-order valence energy: -13.83465384
|
|
Zeroth-order total energy: -103.01506760
|
|
First-order energy: -44.88334651
|
|
|
|
Diagonal Coupling coefficients finished. Storage:42968839 words, CPU-Time: 3.53 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:20497490 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 1.03837062 -0.01151119 -147.90992530 -0.01151119 -0.33348017 0.38D-01 0.47D-01 18.44
|
|
2 1 1 1.09205793 -0.37713123 -148.27554534 -0.36562004 -0.00390578 0.63D-03 0.24D-03 40.94
|
|
3 1 1 1.09636353 -0.38147613 -148.27989024 -0.00434490 -0.00192159 0.28D-04 0.66D-05 63.34
|
|
4 1 1 1.09692134 -0.38174891 -148.28016302 -0.00027278 -0.00015394 0.14D-05 0.39D-06 85.89
|
|
5 1 1 1.09705490 -0.38179424 -148.28020835 -0.00004534 -0.00006474 0.10D-06 0.21D-07 108.00
|
|
6 1 1 1.09708104 -0.38180242 -148.28021653 -0.00000818 -0.00000822 0.71D-08 0.17D-08 129.96
|
|
7 1 1 1.09708836 -0.38180468 -148.28021879 -0.00000226 -0.00000309 0.62D-09 0.12D-09 152.16
|
|
8 1 1 1.09709005 -0.38180514 -148.28021925 -0.00000045 -0.00000050 0.53D-10 0.11D-10 174.14
|
|
9 1 1 1.09709057 -0.38180527 -148.28021938 -0.00000013 -0.00000018 0.53D-11 0.95D-12 196.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.09709057 -0.35267810 -148.25109221
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00958770 0.00488532
|
|
Space S -0.11904339 0.04269813
|
|
Space P -0.22404701 0.04950712
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.3%
|
|
S 18.9% 51.3%
|
|
P 0.2% 18.8% 0.1%
|
|
|
|
Initialization: 2.6%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 196.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00488532 gnorms= 0.04269813 gnormp= 0.04950712 gnorm= 1.09709057
|
|
ecorri= -0.00958770 ecorrs= -0.11904339 ecorrp= -0.22404701 ecorr= -0.38180527
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/002/0220 0.9473783
|
|
2222/002/0202 -0.1335974
|
|
2222/00/\/220 0.1132820
|
|
2222/000/2220 -0.0909935
|
|
2222/00//\220 -0.0733252
|
|
2222/00//\2\/ -0.0572615
|
|
2222/00//\2/\ 0.0564711
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00488532 -0.00958767 0.36104611
|
|
Singles 0.04269813 -0.11904333 -0.25774996
|
|
Pairs 0.04950712 -0.22404699 -0.48510143
|
|
Total 1.09709057 -0.35267799 -0.38180527
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.89841411
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.04876644
|
|
One electron energy -317.34901474
|
|
Two electron energy 107.83785246
|
|
Virial quotient -1.00156336
|
|
Correlation energy -0.38180527
|
|
!RSPT2 STATE 1.2 Energy -148.280219380222
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.34387615
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.87404598
|
|
|
|
!RSPT expec <1.2|H|1.2> -148.256367234294
|
|
|
|
Correlation energy -0.39270702
|
|
!RSPT3 STATE 1.2 Energy -148.291121125865
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 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 * 1282.59 890.17 386.72 1.63 3.95 0.01
|
|
REAL TIME * 1303.82 SEC
|
|
DISK USED * 1.55 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 2522 conf 5072 CSFs
|
|
N elec internal: 74593 conf 248094 CSFs
|
|
N-1 el internal: 74329 conf 407814 CSFs
|
|
N-2 el internal: 41457 conf 348228 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: 14
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -148.06205375
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.44D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 407814
|
|
|
|
Number of internal configurations: 63000
|
|
Number of singly external configurations: 18119300
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 18801209
|
|
Total number of uncontracted configurations: 1309124464
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41135666
|
|
Zeroth-order valence energy: -7.63856311
|
|
Zeroth-order total energy: -96.81897687
|
|
First-order energy: -51.24307689
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 2.14 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4491059 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 1.03503399 -0.01051020 -148.07256395 -0.01051020 -0.36973277 0.35D-01 0.55D-01 10.48
|
|
2 1 1 1.09290307 -0.40032625 -148.46238000 -0.38981605 -0.00092810 0.68D-03 0.38D-03 20.47
|
|
3 1 1 1.09236763 -0.40357475 -148.46562850 -0.00324850 -0.00218400 0.25D-04 0.82D-05 30.51
|
|
4 1 1 1.09290622 -0.40383566 -148.46588941 -0.00026091 0.00001469 0.10D-05 0.32D-06 40.40
|
|
5 1 1 1.09296879 -0.40385840 -148.46591215 -0.00002274 -0.00006556 0.53D-07 0.14D-07 50.25
|
|
6 1 1 1.09298363 -0.40386307 -148.46591682 -0.00000467 0.00000045 0.32D-08 0.74D-09 60.21
|
|
7 1 1 1.09298680 -0.40386408 -148.46591783 -0.00000101 -0.00000264 0.22D-09 0.44D-10 70.00
|
|
8 1 1 1.09298745 -0.40386422 -148.46591797 -0.00000014 0.00000001 0.16D-10 0.29D-11 79.95
|
|
9 1 1 1.09298766 -0.40386426 -148.46591801 -0.00000004 -0.00000013 0.13D-11 0.22D-12 89.73
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.09298766 -0.37596796 -148.43802171
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00809485 0.00374001
|
|
Space S -0.11872297 0.03616136
|
|
Space P -0.24915015 0.05308629
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.7%
|
|
S 24.8% 29.5%
|
|
P 0.3% 31.9% 0.2%
|
|
|
|
Initialization: 3.1%
|
|
Other: 3.5%
|
|
|
|
Total CPU: 89.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00374001 gnorms= 0.03616136 gnormp= 0.05308629 gnorm= 1.09298766
|
|
ecorri= -0.00809485 ecorrs= -0.11872297 ecorrp= -0.24915015 ecorr= -0.40386426
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222000220220 0.9550293
|
|
2222000220202 -0.1288818
|
|
2222000202220 -0.1231426
|
|
2222000/2\2/\ -0.0978087
|
|
222/0\02/\220 0.0758122
|
|
2222000022220 -0.0694788
|
|
22220002/\2/\ 0.0688036
|
|
222/00\2202/\ 0.0554474
|
|
222/00\/2\220 0.0539085
|
|
|
|
|
|
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 0.00374001 -0.00809482 0.38647329
|
|
Singles 0.03616136 -0.11872294 -0.25506406
|
|
Pairs 0.05308629 -0.24915015 -0.53527349
|
|
Total 1.09298766 -0.37596792 -0.40386426
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.06205375
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.47380751
|
|
One electron energy -320.82146674
|
|
Two electron energy 111.12460583
|
|
Virial quotient -0.99994686
|
|
Correlation energy -0.40386426
|
|
!RSPT2 STATE 1.1 Energy -148.465918011789
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.56578989
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.43809446
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.449750940871
|
|
|
|
Correlation energy -0.42374825
|
|
!RSPT3 STATE 1.1 Energy -148.485802002515
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 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 * 1666.81 384.22 890.17 386.72 1.63 3.95 0.01
|
|
REAL TIME * 1694.96 SEC
|
|
DISK USED * 1.55 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2367 conf 7516 CSFs
|
|
N elec internal: 73564 conf 425427 CSFs
|
|
N-1 el internal: 73327 conf 759903 CSFs
|
|
N-2 el internal: 39998 conf 682691 CSFs
|
|
|
|
Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 5 3 2 0 )
|
|
Number of external orbitals: 168 ( 63 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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -147.89841411
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 759903
|
|
|
|
Number of internal configurations: 106538
|
|
Number of singly external configurations: 33749948
|
|
Number of doubly external configurations: 618909
|
|
Total number of contracted configurations: 34475395
|
|
Total number of uncontracted configurations: 2562993538
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41135666
|
|
Zeroth-order valence energy: -10.17215812
|
|
Zeroth-order total energy: -99.35257188
|
|
First-order energy: -48.54584223
|
|
|
|
Diagonal Coupling coefficients finished. Storage:42968839 words, CPU-Time: 3.50 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:20497490 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 1.03243163 -0.00972949 -147.90814360 -0.00972949 -0.32665632 0.32D-01 0.45D-01 18.39
|
|
2 1 1 1.08365376 -0.36704734 -148.26546145 -0.35731785 -0.00363652 0.50D-03 0.21D-03 40.44
|
|
3 1 1 1.08736229 -0.37090440 -148.26931851 -0.00385706 -0.00171729 0.19D-04 0.51D-05 62.33
|
|
4 1 1 1.08781582 -0.37112680 -148.26954091 -0.00022240 -0.00013146 0.83D-06 0.23D-06 84.29
|
|
5 1 1 1.08791100 -0.37115912 -148.26957322 -0.00003232 -0.00005251 0.47D-07 0.12D-07 106.19
|
|
6 1 1 1.08792866 -0.37116463 -148.26957874 -0.00000552 -0.00000629 0.29D-08 0.68D-09 128.05
|
|
7 1 1 1.08793303 -0.37116599 -148.26958010 -0.00000136 -0.00000221 0.20D-09 0.44D-10 149.64
|
|
8 1 1 1.08793399 -0.37116623 -148.26958034 -0.00000024 -0.00000034 0.15D-10 0.31D-11 171.42
|
|
9 1 1 1.08793425 -0.37116629 -148.26958040 -0.00000006 -0.00000011 0.13D-11 0.24D-12 192.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.08793425 -0.34478602 -148.24320013
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00905602 0.00423244
|
|
Space S -0.11387779 0.03596275
|
|
Space P -0.22185221 0.04773907
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.4%
|
|
S 19.2% 51.4%
|
|
P 0.3% 18.4% 0.1%
|
|
|
|
Initialization: 2.7%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 193.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00423244 gnorms= 0.03596275 gnormp= 0.04773907 gnorm= 1.08793425
|
|
ecorri= -0.00905602 ecorrs= -0.11387779 ecorrp= -0.22185221 ecorr= -0.37116629
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/002/0220 0.9473783
|
|
2222/002/0202 -0.1335974
|
|
2222/00/\/220 0.1132820
|
|
2222/000/2220 -0.0909935
|
|
2222/00//\220 -0.0733252
|
|
2222/00//\2\/ -0.0572615
|
|
2222/00//\2/\ 0.0564711
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00423244 -0.00905600 0.35166841
|
|
Singles 0.03596275 -0.11387775 -0.24518157
|
|
Pairs 0.04773907 -0.22185220 -0.47765313
|
|
Total 1.08793425 -0.34478594 -0.37116629
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.89841411
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 147.96944036
|
|
One electron energy -317.24427632
|
|
Two electron energy 107.74375302
|
|
Virial quotient -1.00202839
|
|
Correlation energy -0.37116629
|
|
!RSPT2 STATE 1.2 Energy -148.269580403127
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.32684644
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.83076080
|
|
|
|
!RSPT expec <1.2|H|1.2> -148.258401090460
|
|
|
|
Correlation energy -0.39164218
|
|
!RSPT3 STATE 1.2 Energy -148.290056286197
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.44 500 700 610 900 950 970 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 * 2539.66 872.85 384.22 890.17 386.72 1.63 3.95 0.01
|
|
REAL TIME * 2580.20 SEC
|
|
DISK USED * 1.55 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -148.290056286197
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-148.29005629 -148.48580200 -148.29112113 -148.48576112 -147.89841411
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|