1571 lines
66 KiB
Plaintext
1571 lines
66 KiB
Plaintext
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Working directory : /state/partition2/1192376/molpro.jbCkArNEyB/
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Global scratch directory : /state/partition2/1192376/molpro.jbCkArNEyB/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192376/molpro.jbCkArNEyB/
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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 1A1, 2A1 calculation (comple
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memory,2000,m
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file,2,diazo_sa3cas10_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,9,4,3,0
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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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state,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
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state,1,2
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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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{RS3,shift=0.3,ipea=0.25
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state,1,2
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wf,22,1,2}
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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 1A1, 2A1 calculati
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64 bit serial version DATE: 08-Dec-21 TIME: 22:01:48
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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_sa3cas10_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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.60204093 -0.88568520 0.51392810
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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(1:3) = -148.06114434 -147.90446072 -147.82821635
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -147.93127380
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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(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 5.58494399 5.58494399 5.58494399
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -3.22856922 -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 0.00
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REAL TIME * 0.18 SEC
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DISK USED * 33.14 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry 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: 0.55 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 * 3.96 3.83 0.00
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REAL TIME * 5.04 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 ( 4 4 2 0 )
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Number of external orbitals: 168 ( 64 36 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: 5068 (16144 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=1
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Number of states: 2
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Number of CSFs: 7428 (11076 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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 880 ( 22 closed/active, 366 closed/virtual, 0 active/active, 492 active/virtual )
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Total number of variables: 39176
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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 17 47 0 -147.93127380 -147.93127380 -0.00000000 0.00007897 0.00000000 0.00000001 0.32E-08 1.17
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.55E-08)
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Final energy: -147.93127380
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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 0.99836
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2.1 2.00000 0.00000 3 1 s 0.99903
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3.1 2.00000 0.00000 1 1 s 1.00052
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4.1 2.00000 0.00000 3 2 s 0.89080 3 4 s 0.28226 3 1 pz 0.29798
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5.1 2.00000 0.00000 1 2 s -0.71718 1 1 pz 0.27427 3 2 s 0.26946 4 1 s -0.67618
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4 3 s 0.32149
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6.1 1.00000 0.00000 1 1 pz -0.37297 2 2 s -0.87390 3 1 pz 0.35583
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7.1 1.00000 0.00000 1 1 pz 0.39526 2 1 pz -0.76168 3 1 pz 0.60162
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8.1 1.00000 0.00000 1 2 s 0.44844 1 4 s -0.30945 1 1 pz 0.66492 2 2 s -1.33623
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2 5 s -0.27879 2 1 pz -0.29497 3 2 s 0.53005 3 4 s 0.38537
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3 1 pz -1.01000
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9.1 1.00000 0.00000 1 2 s 0.57034 1 1 pz 0.79248 1 2 pz 0.27065 1 2 d0 0.26523
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2 2 s -0.26789 2 5 s -0.26205 2 1 pz 1.67115 2 3 pz -0.47445
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3 2 s -0.49308 3 4 s -0.33430 3 1 pz 0.72045
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1.2 1.00000 0.00000 2 1 px 0.71212 3 1 px 0.50319
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2.2 1.00000 0.00000 1 1 px 0.71215 3 1 px -0.60232
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3.2 1.00000 0.00000 1 1 px -0.60494 2 1 px 0.76832 3 1 px -0.66261
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4.2 1.00000 0.00000 1 1 px -0.26743 1 4 px 1.31042 2 3 px -0.25714 2 4 px -0.60134
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3 4 px 0.50625
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1.3 2.00000 0.00000 1 1 py 0.69961 4 1 s 0.85410 4 3 s -0.49640
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2.3 1.00000 0.00000 2 1 py -0.70106 3 1 py -0.59955
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3.3 1.00000 0.00000 2 1 py -1.02307 3 1 py 0.95386
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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2200 2200 20 0.94867281
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2200 2020 20 -0.16429309
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2200 2200 02 -0.12882997
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2200 0220 20 -0.06050213
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2200 b2a0 ab 0.05809777
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2200 a2b0 ba 0.05809777
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Energy: -148.06114434
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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2200 2aa0 20 0.90437110 0.33953854
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2200 2a0a 20 -0.33249619 0.88653632
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2200 2aa0 02 -0.12903028 -0.04835824
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2200 2a0a 02 0.04744360 -0.12626247
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2200 abaa 20 -0.05410498 0.10358823
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2200 0a2a 20 0.02335350 -0.08344702
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2200 aa20 ba 0.05985196 0.02225305
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2200 baaa 20 0.02574891 -0.05930343
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2200 baaa ab 0.01463384 -0.05872186
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2200 aaba 20 0.00146685 -0.05819043
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2200 a2a0 ba -0.05640504 -0.02113013
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2200 aaba ba 0.02107989 -0.05550997
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Energy: -147.90446072 -147.82821635
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -148.061144338393
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Nuclear energy 61.23094290
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Kinetic energy 148.35871725
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One electron energy -321.21809494
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Two electron energy 111.92600770
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Virial ratio 1.99799423
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!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.60204093
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Dipole moment /Debye 0.00000000 0.00000000 -1.53023540
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Results for state 1.1 Triplet
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=============================
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!MCSCF STATE 1.1 Triplet Energy -147.904460721328
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Nuclear energy 61.23094290
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Kinetic energy 148.66851309
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One electron energy -320.98414208
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Two electron energy 111.84873846
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Virial ratio 1.99486070
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!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.88568519
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Dipole moment /Debye 0.00000000 0.00000000 -2.25118722
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Results for state 2.1 Triplet
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=============================
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!MCSCF STATE 2.1 Triplet Energy -147.828216352542
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Nuclear energy 61.23094290
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Kinetic energy 147.36038763
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One electron energy -316.88216976
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Two electron energy 107.82301051
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Virial ratio 2.00317473
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!MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.51392810
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Dipole moment /Debye 0.00000000 0.00000000 1.30627494
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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> -0.602040926032 au = -1.530235400460 Debye
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!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.885685194096 au = -2.251187218453 Debye
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!MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.513928100712 au = 1.306274937461 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 -15.71168 2 1 s 0.99836
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2.1 2.00000 -15.67453 3 1 s 0.99903
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3.1 2.00000 -11.31605 1 1 s 1.00052
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4.1 2.00000 -0.99108 3 2 s 0.89080 3 4 s 0.28226 3 1 pz 0.29798
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5.1 2.00000 -0.92501 1 2 s -0.71718 1 1 pz 0.27427 3 2 s 0.26946 4 1 s -0.67618
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4 3 s 0.32149
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6.1 1.98394 -1.23236 1 1 pz -0.26106 2 2 s -0.86994 3 1 pz 0.49374
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7.1 1.97799 -0.95212 1 1 pz 0.47461 2 1 pz -0.76113 3 1 pz 0.49357
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8.1 0.02331 0.65622 1 2 s 0.61223 1 4 s -0.30367 1 1 pz 0.89055 2 2 s -1.34820
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2 5 s -0.34983 2 1 pz 0.27378 2 3 pz -0.35595 3 2 s 0.33697
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3 4 s 0.25285 3 1 pz -0.71498
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9.1 0.01526 1.20598 1 2 s 0.39004 1 1 pz 0.52819 1 2 pz 0.25647 2 1 pz 1.67407
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2 3 pz -0.37776 3 2 s -0.64079 3 4 s -0.44288 3 1 pz 1.01446
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1.2 1.95905 -0.67136 2 1 px 0.71171 3 1 px 0.50777
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2.2 1.31227 -0.26203 1 1 px 0.70911 3 1 px -0.60389
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3.2 0.34752 0.05157 1 4 px 1.12173 2 1 px -0.47651 2 3 px -0.27205 2 4 px -0.53956
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3 3 px 0.25342 3 4 px 0.45538
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4.2 0.38004 0.13602 1 1 px -0.66316 1 4 px 0.68294 2 1 px 0.61843 2 4 px -0.26578
|
|
3 1 px -0.61299
|
|
1.3 2.00000 -0.67630 1 1 py 0.69961 4 1 s 0.85410 4 3 s -0.49640
|
|
2.3 1.93180 -0.61480 2 1 py -0.70799 3 1 py -0.59306
|
|
3.3 0.06881 0.22410 2 1 py -1.01829 3 1 py 0.95791
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1 (Singlet)
|
|
=======================================
|
|
|
|
2200 2200 20 0.94903874
|
|
2200 2002 20 -0.14387866
|
|
2200 2200 02 -0.12898334
|
|
2200 20ab 20 0.05477417
|
|
2200 20ba 20 -0.05477417
|
|
|
|
Energy: -148.06114434
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2200 2aa0 20 0.71274952 0.62922533
|
|
2200 2a0a 20 -0.64727847 0.71076717
|
|
2200 abaa 20 -0.05384244 -0.10348691
|
|
2200 2aa0 02 -0.10146384 -0.08962155
|
|
2200 2a0a 02 0.09210433 -0.10114542
|
|
2200 0aa2 20 -0.02140049 -0.06957287
|
|
2200 baaa 20 0.01663640 0.06151982
|
|
2200 baaa ab 0.01476056 0.05842897
|
|
|
|
Energy: -147.90446072 -147.82821635
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.25 500 700 610 900 950 970 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 * 5.72 1.77 3.83 0.00
|
|
REAL TIME * 7.14 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: 2489 conf 5068 CSFs
|
|
N elec internal: 74593 conf 248094 CSFs
|
|
N-1 el internal: 74173 conf 407784 CSFs
|
|
N-2 el internal: 41181 conf 348627 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 ( 4 4 2 0 )
|
|
Number of external orbitals: 168 ( 64 36 46 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.30 sec, npass= 1 Memory used: 0.94 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -148.06114434
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 407784
|
|
|
|
Number of internal configurations: 62762
|
|
Number of singly external configurations: 18151184
|
|
Number of doubly external configurations: 612048
|
|
Total number of contracted configurations: 18825994
|
|
Total number of uncontracted configurations: 1315650482
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41089099
|
|
Zeroth-order valence energy: -11.72189349
|
|
Zeroth-order total energy: -100.90184158
|
|
First-order energy: -47.15930275
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21035320 words, CPU-Time: 1.73 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4490390 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 1.03741760 -0.01122528 -148.07236962 -0.01122528 -0.37419753 0.37D-01 0.55D-01 8.88
|
|
2 1 1 1.09538601 -0.40621163 -148.46735597 -0.39498635 -0.00067280 0.64D-03 0.27D-03 18.32
|
|
3 1 1 1.09515584 -0.40899513 -148.47013947 -0.00278350 -0.00190696 0.21D-04 0.58D-05 27.71
|
|
4 1 1 1.09556928 -0.40920040 -148.47034473 -0.00020527 0.00000287 0.91D-06 0.22D-06 37.09
|
|
5 1 1 1.09562224 -0.40921961 -148.47036394 -0.00001921 -0.00005563 0.50D-07 0.10D-07 46.46
|
|
6 1 1 1.09563404 -0.40922334 -148.47036768 -0.00000373 -0.00000010 0.32D-08 0.56D-09 55.80
|
|
7 1 1 1.09563669 -0.40922417 -148.47036851 -0.00000083 -0.00000228 0.23D-09 0.37D-10 65.10
|
|
8 1 1 1.09563724 -0.40922430 -148.47036864 -0.00000013 -0.00000002 0.19D-10 0.26D-11 74.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09563724 -0.38053313 -148.44167746
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00726561 0.00346550
|
|
Space S -0.12055124 0.03817394
|
|
Space P -0.25271628 0.05399780
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.2%
|
|
S 23.9% 27.8%
|
|
P 0.3% 34.2% 0.1%
|
|
|
|
Initialization: 3.7%
|
|
Other: 3.7%
|
|
|
|
Total CPU: 74.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00346550 gnorms= 0.03817394 gnormp= 0.05399780 gnorm= 1.09563724
|
|
ecorri= -0.00726561 ecorrs= -0.12055124 ecorrp= -0.25271628 ecorr= -0.40922430
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002200220 0.9490388
|
|
2222002002220 -0.1438787
|
|
2222002200202 -0.1289832
|
|
222200/20\2/\ -0.0776874
|
|
22220020/\220 0.0774618
|
|
222/\02/0\220 0.0691327
|
|
2222002/0\2/\ 0.0648882
|
|
222200/2\02/\ 0.0569210
|
|
222/0\22002/\ 0.0567120
|
|
|
|
|
|
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 0.00346550 -0.00726554 0.39359726
|
|
Singles 0.03817394 -0.12055109 -0.25928080
|
|
Pairs 0.05399780 -0.25271624 -0.54354077
|
|
Total 1.09563724 -0.38053287 -0.40922430
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.06114434
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.36680489
|
|
One electron energy -320.63273238
|
|
Two electron energy 110.93142085
|
|
Virial quotient -1.00069803
|
|
Correlation energy -0.40922430
|
|
!RSPT2 STATE 1.1 Energy -148.470368636739
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.57411634
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.45925819
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.449064241625
|
|
|
|
Correlation energy -0.42501950
|
|
!RSPT3 STATE 1.1 Energy -148.486163841797
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.25 500 700 610 900 950 970 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 * 339.20 333.48 1.77 3.83 0.00
|
|
REAL TIME * 348.03 SEC
|
|
DISK USED * 985.18 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: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2237 conf 7428 CSFs
|
|
N elec internal: 73711 conf 425700 CSFs
|
|
N-1 el internal: 73213 conf 758883 CSFs
|
|
N-2 el internal: 39189 conf 678900 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 ( 4 4 2 0 )
|
|
Number of external orbitals: 168 ( 64 36 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -147.90446072
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-03
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 758883
|
|
|
|
Number of internal configurations: 106272
|
|
Number of singly external configurations: 33748846
|
|
Number of doubly external configurations: 612048
|
|
Total number of contracted configurations: 34467166
|
|
Total number of uncontracted configurations: 2558156118
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41089099
|
|
Zeroth-order valence energy: -11.34245125
|
|
Zeroth-order total energy: -100.52239934
|
|
First-order energy: -47.38206138
|
|
|
|
Diagonal Coupling coefficients finished. Storage:42076779 words, CPU-Time: 2.94 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:20496411 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 1.04669013 -0.01400704 -147.91846776 -0.01400704 -0.38393192 0.47D-01 0.55D-01 16.33
|
|
2 1 1 1.10336032 -0.41863804 -148.32309876 -0.40463100 -0.00111444 0.74D-03 0.34D-03 36.26
|
|
3 1 1 1.10428876 -0.42215534 -148.32661606 -0.00351730 -0.00227718 0.32D-04 0.68D-05 56.05
|
|
4 1 1 1.10466307 -0.42236975 -148.32683047 -0.00021441 -0.00000316 0.15D-05 0.39D-06 75.84
|
|
5 1 1 1.10475303 -0.42240141 -148.32686213 -0.00003166 -0.00007321 0.92D-07 0.17D-07 95.53
|
|
6 1 1 1.10476487 -0.42240524 -148.32686596 -0.00000383 -0.00000043 0.65D-08 0.12D-08 115.13
|
|
7 1 1 1.10476956 -0.42240670 -148.32686742 -0.00000146 -0.00000328 0.48D-09 0.81D-10 134.68
|
|
8 1 1 1.10477018 -0.42240684 -148.32686756 -0.00000014 -0.00000004 0.42D-10 0.64D-11 154.24
|
|
9 1 1 1.10477049 -0.42240691 -148.32686763 -0.00000007 -0.00000018 0.36D-11 0.52D-12 173.86
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.10477049 -0.39097577 -148.29543649
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00673069 0.00326649
|
|
Space S -0.13366537 0.04776317
|
|
Space P -0.25057971 0.05374083
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.3%
|
|
S 18.4% 50.7%
|
|
P 0.2% 19.8% 0.1%
|
|
|
|
Initialization: 2.5%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 173.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00326649 gnorms= 0.04776317 gnormp= 0.05374083 gnorm= 1.10477049
|
|
ecorri= -0.00673069 ecorrs= -0.13366537 ecorrp= -0.25057971 ecorr= -0.42240691
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002//0220 0.7127485
|
|
2222002/0/220 -0.6472796
|
|
2222002//0202 -0.1014635
|
|
2222002/0/202 0.0921046
|
|
|
|
|
|
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 0.00326649 -0.00673067 0.40786331
|
|
Singles 0.04776317 -0.13366533 -0.28882183
|
|
Pairs 0.05374083 -0.25057970 -0.54144839
|
|
Total 1.10477049 -0.39097570 -0.42240691
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.90446072
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.66057421
|
|
One electron energy -320.35689948
|
|
Two electron energy 110.79908895
|
|
Virial quotient -0.99775524
|
|
Correlation energy -0.42240691
|
|
!RSPT2 STATE 1.1 Energy -148.326867634026
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.84062393
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.13665291
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.296656222037
|
|
|
|
Correlation energy -0.43328603
|
|
!RSPT3 STATE 1.1 Energy -148.337746748414
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.25 500 700 610 900 950 970 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 * 1130.83 791.63 333.48 1.77 3.83 0.00
|
|
REAL TIME * 1155.15 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)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2237 conf 7428 CSFs
|
|
N elec internal: 73711 conf 425700 CSFs
|
|
N-1 el internal: 73213 conf 758883 CSFs
|
|
N-2 el internal: 39189 conf 678900 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 ( 4 4 2 0 )
|
|
Number of external orbitals: 168 ( 64 36 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -147.82821635
|
|
1 -147.90446072
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 758883
|
|
|
|
Number of internal configurations: 106272
|
|
Number of singly external configurations: 33748846
|
|
Number of doubly external configurations: 612048
|
|
Total number of contracted configurations: 34467166
|
|
Total number of uncontracted configurations: 2558156118
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41089099
|
|
Zeroth-order valence energy: -13.79210090
|
|
Zeroth-order total energy: -102.97204899
|
|
First-order energy: -44.85616736
|
|
|
|
Diagonal Coupling coefficients finished. Storage:42076779 words, CPU-Time: 2.88 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:20496411 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 2 1.04261663 -0.01278499 -147.84100134 -0.01278499 -0.34501546 0.43D-01 0.46D-01 28.20
|
|
2 1 2 1.09640860 -0.38964486 -148.21786122 -0.37685987 -0.00395416 0.61D-03 0.19D-03 48.04
|
|
3 1 2 1.10038399 -0.39358224 -148.22179859 -0.00393737 -0.00182676 0.24D-04 0.44D-05 67.83
|
|
4 1 2 1.10083567 -0.39380564 -148.22202199 -0.00022340 -0.00014341 0.13D-05 0.23D-06 87.49
|
|
5 1 2 1.10093710 -0.39384027 -148.22205662 -0.00003463 -0.00005876 0.92D-07 0.14D-07 107.18
|
|
6 1 2 1.10095596 -0.39384620 -148.22206256 -0.00000593 -0.00000724 0.75D-08 0.10D-08 126.82
|
|
7 1 2 1.10096135 -0.39384787 -148.22206422 -0.00000166 -0.00000277 0.80D-09 0.85D-10 146.38
|
|
8 1 2 1.10096256 -0.39384819 -148.22206454 -0.00000032 -0.00000043 0.84D-10 0.77D-11 165.92
|
|
9 1 2 1.10096295 -0.39384830 -148.22206465 -0.00000010 -0.00000017 0.11D-10 0.79D-12 185.49
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.10096295 -0.36355941 -148.19177576
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00894889 0.00462458
|
|
Space S -0.12740856 0.04734721
|
|
Space P -0.22720196 0.04899116
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.4%
|
|
S 17.2% 47.5%
|
|
P 0.2% 18.6% 0.0%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 185.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00462458 gnorms= 0.04734721 gnormp= 0.04899116 gnorm= 1.10096295
|
|
ecorri= -0.00894889 ecorrs= -0.12740856 ecorrp= -0.22720196 ecorr= -0.39384830
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/0/220 0.7107672
|
|
2222002//0220 0.6292253
|
|
222200/\//220 -0.1166759
|
|
2222002/0/202 -0.1011455
|
|
2222002//0202 -0.0896215
|
|
2222000//2220 -0.0695729
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00462458 -0.00894887 0.37445934
|
|
Singles 0.04734721 -0.12740850 -0.27604640
|
|
Pairs 0.04899116 -0.22720195 -0.49226124
|
|
Total 1.10096295 -0.36355932 -0.39384830
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.82821635
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.08620544
|
|
One electron energy -317.29684464
|
|
Two electron energy 107.84383709
|
|
Virial quotient -1.00091743
|
|
Correlation energy -0.39384830
|
|
!RSPT2 STATE 2.1 Energy -148.222064648339
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.52110980
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.32452899
|
|
|
|
!RSPT expec <2.1|H|2.1> -148.195104249466
|
|
|
|
Correlation energy -0.40392999
|
|
!RSPT3 STATE 2.1 Energy -148.232146345843
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.25 500 700 610 900 950 970 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 * 1933.83 802.99 791.63 333.48 1.77 3.83 0.00
|
|
REAL TIME * 1974.09 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: 2489 conf 5068 CSFs
|
|
N elec internal: 74593 conf 248094 CSFs
|
|
N-1 el internal: 74173 conf 407784 CSFs
|
|
N-2 el internal: 41181 conf 348627 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 ( 4 4 2 0 )
|
|
Number of external orbitals: 168 ( 64 36 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 -148.06114434
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 407784
|
|
|
|
Number of internal configurations: 62762
|
|
Number of singly external configurations: 18151184
|
|
Number of doubly external configurations: 612048
|
|
Total number of contracted configurations: 18825994
|
|
Total number of uncontracted configurations: 1315650482
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41089099
|
|
Zeroth-order valence energy: -7.82246586
|
|
Zeroth-order total energy: -97.00241395
|
|
First-order energy: -51.05873039
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21035320 words, CPU-Time: 1.65 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4490390 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 1.03493984 -0.01048195 -148.07162629 -0.01048195 -0.37133505 0.35D-01 0.55D-01 8.38
|
|
2 1 1 1.09267485 -0.40269285 -148.46383719 -0.39221089 -0.00078965 0.55D-03 0.25D-03 17.75
|
|
3 1 1 1.09240242 -0.40532010 -148.46646444 -0.00262725 -0.00180964 0.17D-04 0.52D-05 27.10
|
|
4 1 1 1.09279210 -0.40551122 -148.46665556 -0.00019112 -0.00000364 0.71D-06 0.19D-06 36.44
|
|
5 1 1 1.09284198 -0.40552911 -148.46667345 -0.00001789 -0.00005084 0.37D-07 0.87D-08 45.78
|
|
6 1 1 1.09285253 -0.40553244 -148.46667678 -0.00000332 -0.00000039 0.23D-08 0.46D-09 55.10
|
|
7 1 1 1.09285495 -0.40553320 -148.46667754 -0.00000076 -0.00000200 0.15D-09 0.29D-10 64.38
|
|
8 1 1 1.09285543 -0.40553331 -148.46667765 -0.00000011 -0.00000003 0.12D-10 0.20D-11 73.65
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09285543 -0.37767668 -148.43882102
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00709630 0.00327048
|
|
Space S -0.11858264 0.03601085
|
|
Space P -0.25199775 0.05357410
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.2%
|
|
S 24.1% 28.0%
|
|
P 0.3% 34.4% 0.1%
|
|
|
|
Initialization: 3.0%
|
|
Other: 3.7%
|
|
|
|
Total CPU: 73.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00327048 gnorms= 0.03601085 gnormp= 0.05357410 gnorm= 1.09285543
|
|
ecorri= -0.00709630 ecorrs= -0.11858264 ecorrp= -0.25199775 ecorr= -0.40553331
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002200220 0.9490388
|
|
2222002002220 -0.1438787
|
|
2222002200202 -0.1289832
|
|
222200/20\2/\ -0.0776874
|
|
22220020/\220 0.0774618
|
|
222/\02/0\220 0.0691327
|
|
2222002/0\2/\ 0.0648882
|
|
222200/2\02/\ 0.0569210
|
|
222/0\22002/\ 0.0567120
|
|
|
|
|
|
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 0.00327048 -0.00709624 0.39029373
|
|
Singles 0.03601085 -0.11858251 -0.25465795
|
|
Pairs 0.05357410 -0.25199771 -0.54116909
|
|
Total 1.09285543 -0.37767646 -0.40553331
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.06114434
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.39843820
|
|
One electron energy -320.69623793
|
|
Two electron energy 110.99861738
|
|
Virial quotient -1.00045984
|
|
Correlation energy -0.40553331
|
|
!RSPT2 STATE 1.1 Energy -148.466677647027
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.58144267
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.47787986
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.450177998754
|
|
|
|
Correlation energy -0.42515756
|
|
!RSPT3 STATE 1.1 Energy -148.486301898381
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.25 500 700 610 900 950 970 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 * 2266.59 332.76 802.99 791.63 333.48 1.77 3.83 0.00
|
|
REAL TIME * 2313.63 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 Triplet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 2237 conf 7428 CSFs
|
|
N elec internal: 73711 conf 425700 CSFs
|
|
N-1 el internal: 73213 conf 758883 CSFs
|
|
N-2 el internal: 39189 conf 678900 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 ( 4 4 2 0 )
|
|
Number of external orbitals: 168 ( 64 36 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -147.90446072
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-03
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 758883
|
|
|
|
Number of internal configurations: 106272
|
|
Number of singly external configurations: 33748846
|
|
Number of doubly external configurations: 612048
|
|
Total number of contracted configurations: 34467166
|
|
Total number of uncontracted configurations: 2558156118
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.32D+00 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41089099
|
|
Zeroth-order valence energy: -7.71531635
|
|
Zeroth-order total energy: -96.89526444
|
|
First-order energy: -51.00919629
|
|
|
|
Diagonal Coupling coefficients finished. Storage:42076779 words, CPU-Time: 2.92 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:20496411 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 1.03785466 -0.01135640 -147.91581712 -0.01135640 -0.37424989 0.38D-01 0.53D-01 16.30
|
|
2 1 1 1.09334933 -0.40623377 -148.31069449 -0.39487737 -0.00130581 0.54D-03 0.27D-03 36.15
|
|
3 1 1 1.09390754 -0.40926207 -148.31372279 -0.00302830 -0.00197464 0.20D-04 0.50D-05 55.73
|
|
4 1 1 1.09427092 -0.40945448 -148.31391520 -0.00019241 -0.00002301 0.78D-06 0.24D-06 75.37
|
|
5 1 1 1.09433698 -0.40947774 -148.31393846 -0.00002326 -0.00005763 0.44D-07 0.10D-07 94.95
|
|
6 1 1 1.09434865 -0.40948144 -148.31394216 -0.00000370 -0.00000164 0.26D-08 0.62D-09 114.53
|
|
7 1 1 1.09435179 -0.40948242 -148.31394314 -0.00000098 -0.00000232 0.19D-09 0.38D-10 133.95
|
|
8 1 1 1.09435239 -0.40948256 -148.31394328 -0.00000014 -0.00000012 0.15D-10 0.28D-11 153.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09435239 -0.38117684 -148.28563756
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00635711 0.00282378
|
|
Space S -0.12688142 0.03940557
|
|
Space P -0.24793831 0.05212304
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.0%
|
|
S 18.3% 50.1%
|
|
P 0.3% 19.5% 0.1%
|
|
|
|
Initialization: 2.9%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 153.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00282378 gnorms= 0.03940557 gnormp= 0.05212304 gnorm= 1.09435239
|
|
ecorri= -0.00635711 ecorrs= -0.12688142 ecorrp= -0.24793831 ecorr= -0.40948256
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002//0220 0.7127485
|
|
2222002/0/220 -0.6472796
|
|
2222002//0202 -0.1014635
|
|
2222002/0/202 0.0921046
|
|
|
|
|
|
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 0.00282378 -0.00635705 0.39582398
|
|
Singles 0.03940557 -0.12688127 -0.27260679
|
|
Pairs 0.05212304 -0.24793826 -0.53269974
|
|
Total 1.09435239 -0.38117658 -0.40948256
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
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|
|
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Reference energy -147.90446072
|
|
Nuclear energy 61.23094290
|
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Kinetic energy 148.70403853
|
|
One electron energy -320.45655419
|
|
Two electron energy 110.91166800
|
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Virial quotient -0.99737670
|
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Correlation energy -0.40948256
|
|
!RSPT2 STATE 1.1 Energy -148.313943280812
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Properties without orbital relaxation:
|
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!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.85345288
|
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Dipole moment /Debye 0.00000000 0.00000000 -2.16926085
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!RSPT expec <1.1|H|1.1> -148.298486886770
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|
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Correlation energy -0.43120350
|
|
!RSPT3 STATE 1.1 Energy -148.335664219553
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 222.25 500 700 610 900 950 970 1002 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
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1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
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2142
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MCSCF
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PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
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CPU TIMES * 3036.29 769.70 332.76 802.99 791.63 333.48 1.77 3.83 0.00
|
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REAL TIME * 3096.70 SEC
|
|
DISK USED * 1.55 GB
|
|
**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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|
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Level shift= 0.30
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|
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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|
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Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
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|
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Reference symmetry: 1 Triplet
|
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Number of electrons: 22
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
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|
|
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Reference space: 2237 conf 7428 CSFs
|
|
N elec internal: 73711 conf 425700 CSFs
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|
N-1 el internal: 73213 conf 758883 CSFs
|
|
N-2 el internal: 39189 conf 678900 CSFs
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Number of electrons in valence space: 16
|
|
Maximum number of open shell orbitals in reference space: 10
|
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Maximum number of open shell orbitals in internal spaces: 14
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|
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Number of core orbitals: 3 ( 3 0 0 0 )
|
|
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 4 4 2 0 )
|
|
Number of external orbitals: 168 ( 64 36 46 22 )
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 10
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|
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
|
|
2 -147.82821635
|
|
1 -147.90446072
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|
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 758883
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|
|
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Number of internal configurations: 106272
|
|
Number of singly external configurations: 33748846
|
|
Number of doubly external configurations: 612048
|
|
Total number of contracted configurations: 34467166
|
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Total number of uncontracted configurations: 2558156118
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|
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Weight factors for SA-density in H0: 1.000000
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|
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FIMAX= 0.34D+00 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 61.23094290
|
|
Core energy: -150.41089099
|
|
Zeroth-order valence energy: -10.18033439
|
|
Zeroth-order total energy: -99.36028248
|
|
First-order energy: -48.46793387
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|
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Diagonal Coupling coefficients finished. Storage:42076779 words, CPU-Time: 2.95 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:20496411 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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|
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.03521683 -0.01056505 -147.83878140 -0.01056505 -0.33700465 0.35D-01 0.45D-01 28.20
|
|
2 1 2 1.08612297 -0.37759216 -148.20580851 -0.36702711 -0.00354358 0.45D-03 0.17D-03 48.00
|
|
3 1 2 1.08951019 -0.38104854 -148.20926490 -0.00345639 -0.00160970 0.16D-04 0.35D-05 67.89
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4 1 2 1.08986812 -0.38122736 -148.20944371 -0.00017882 -0.00011856 0.66D-06 0.16D-06 87.59
|
|
5 1 2 1.08993914 -0.38125168 -148.20946804 -0.00002432 -0.00004675 0.36D-07 0.76D-08 107.27
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6 1 2 1.08995160 -0.38125559 -148.20947195 -0.00000391 -0.00000543 0.22D-08 0.44D-09 126.90
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|
7 1 2 1.08995469 -0.38125655 -148.20947291 -0.00000096 -0.00000191 0.15D-09 0.28D-10 146.40
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8 1 2 1.08995535 -0.38125672 -148.20947307 -0.00000017 -0.00000029 0.11D-10 0.19D-11 165.94
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|
|
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Energies without level shift correction:
|
|
|
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8 1 2 1.08995535 -0.35427011 -148.18248647
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|
|
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Energy contributions for state 1.1:
|
|
===================================
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|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00836298 0.00390038
|
|
Space S -0.12086530 0.03865671
|
|
Space P -0.22504183 0.04739826
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|
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|
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=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
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|
|
|
I 12.8%
|
|
S 16.9% 46.5%
|
|
P 0.2% 18.1% 0.1%
|
|
|
|
Initialization: 2.7%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 165.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00390038 gnorms= 0.03865671 gnormp= 0.04739826 gnorm= 1.08995535
|
|
ecorri= -0.00836298 ecorrs= -0.12086530 ecorrp= -0.22504183 ecorr= -0.38125672
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|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/0/220 0.7107672
|
|
2222002//0220 0.6292253
|
|
222200/\//220 -0.1166759
|
|
2222002/0/202 -0.1011455
|
|
2222002//0202 -0.0896215
|
|
2222000//2220 -0.0695729
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00390038 -0.00836293 0.36325646
|
|
Singles 0.03865671 -0.12086516 -0.26014433
|
|
Pairs 0.04739826 -0.22504180 -0.48436885
|
|
Total 1.08995535 -0.35426988 -0.38125672
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.82821635
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.01570957
|
|
One electron energy -317.21954738
|
|
Two electron energy 107.77913141
|
|
Virial quotient -1.00130907
|
|
Correlation energy -0.38125672
|
|
!RSPT2 STATE 2.1 Energy -148.209473070614
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.48386299
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.22985704
|
|
|
|
!RSPT expec <2.1|H|2.1> -148.197443509722
|
|
|
|
Correlation energy -0.40244114
|
|
!RSPT3 STATE 2.1 Energy -148.230657489393
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 222.25 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 3819.63 783.34 769.70 332.76 802.99 791.63 333.48 1.77 3.83 0.00
|
|
REAL TIME * 3893.07 SEC
|
|
DISK USED * 1.55 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -148.230657489393
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-148.23065749 -148.33566422 -148.48630190 -148.23214635 -148.33774675 -148.48616384 -147.82821635
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|