1643 lines
70 KiB
Plaintext
1643 lines
70 KiB
Plaintext
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Working directory : /state/partition2/1192348/molpro.yU8RS4Tz0C/
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Global scratch directory : /state/partition2/1192348/molpro.yU8RS4Tz0C/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1192348/molpro.yU8RS4Tz0C/
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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 1A1-3A1 calculation (complete valence pi
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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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state,3
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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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state,1,2
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wf,22,1,0}
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{RS3,shift=0.3
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state,1,3
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wf,22,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,2
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wf,22,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,3
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wf,22,1,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * diazomethane, CASPT3(10,10)/aug-cc-pVTZ 1A1-3A1 calculation (complete
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64 bit serial version DATE: 08-Dec-21 TIME: 16:29:02
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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) = -0.56533307 0.33277260 -0.05670542
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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) = -148.05860963 -147.85088120 -147.74774731
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -147.88574605
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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) = 5.48313335 5.48313335 5.48313335
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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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_TRDMX(1:2) = -0.00000000 -0.00000000
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_TRDMY(1:2) = -0.00000000 -0.00000000
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_TRDMZ(1:2) = 1.05570231 -1.09562865
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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 * 0.13 0.02
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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: 0.56 SEC, REAL TIME: 0.74 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 * 4.00 3.87 0.02
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REAL TIME * 5.05 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: 3
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Number of CSFs: 5068 (16144 determinants, 63504 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 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: 49312
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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 15 34 0 -147.88574604 -147.88574605 -0.00000000 0.00007987 0.00000000 0.00000002 0.19E-07 1.29
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.13E-07)
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Final energy: -147.88574605
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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 0.99847
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2.1 2.00000 0.00000 3 1 s 0.99914
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3.1 2.00000 0.00000 1 1 s 1.00055
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4.1 2.00000 0.00000 3 2 s 0.91780 3 4 s 0.28861 3 1 pz 0.30141
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5.1 2.00000 0.00000 1 2 s -0.74257 1 1 pz 0.26208 4 1 s -0.68629 4 3 s 0.32665
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6.1 1.00000 0.00000 1 1 pz -0.26984 2 2 s -0.87675 3 1 pz 0.48549
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7.1 1.00000 0.00000 1 1 pz 0.47230 2 1 pz -0.76650 3 1 pz 0.51000
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8.1 1.00000 0.00000 1 2 s 0.52622 1 4 s -0.33698 1 1 pz 0.80764 2 2 s -1.29538
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2 5 s -0.31878 2 3 pz -0.31718 3 2 s 0.43500 3 4 s 0.36812
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3 1 pz -0.87437
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9.1 1.00000 0.00000 1 2 s 0.47426 1 1 pz 0.68125 2 1 pz 1.67401 2 3 pz -0.44556
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3 2 s -0.56264 3 4 s -0.38321 3 1 pz 0.89135
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1.2 1.00000 0.00000 1 1 px 0.29136 2 1 px 0.68156 3 1 px 0.52152
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2.2 1.00000 0.00000 1 1 px 0.72800 3 1 px -0.55267
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3.2 1.00000 0.00000 1 1 px -0.39729 2 1 px 0.88889 3 1 px -0.61836
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4.2 1.00000 0.00000 1 1 px -0.25699 1 4 px 1.56031 2 3 px -0.34312 2 4 px -0.99628
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3 3 px 0.25812 3 4 px 0.71945 4 3 px -0.28310
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1.3 2.00000 0.00000 1 1 py 0.69554 4 1 s 0.84399 4 3 s -0.48527
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2.3 1.00000 0.00000 2 1 py -0.69816 3 1 py -0.60527
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3.3 1.00000 0.00000 2 1 py -0.93129 3 1 py 0.96213
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CI Coefficients of symmetry 1
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=============================
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2200 2200 20 0.94177909 0.02829403 -0.11861034
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2200 2a0b 20 0.04142905 0.51970785 0.40619688
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2200 2b0a 20 -0.04142905 -0.51970785 -0.40619688
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2200 2ab0 20 0.08452782 -0.41242860 0.47964800
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2200 2ba0 20 -0.08452782 0.41242860 -0.47964800
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2200 2200 ab 0.00778978 -0.04531812 0.17839445
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2200 2200 ba -0.00778978 0.04531812 -0.17839445
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2200 2200 02 -0.13189383 -0.00670417 0.03595677
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2200 2020 20 -0.12210118 0.02643563 -0.06187566
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2200 ab20 20 -0.00329804 -0.08138033 0.12061326
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2200 ba20 20 0.00329804 0.08138033 -0.12061326
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2200 2a0b 02 -0.00465292 -0.07864340 -0.05114892
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2200 2b0a 02 0.00465292 0.07864340 0.05114892
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2200 0220 20 -0.06805233 -0.02245790 0.03324188
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2200 aabb 20 -0.00161084 -0.06711542 -0.03381274
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2200 bbaa 20 -0.00161084 -0.06711542 -0.03381274
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2ba0 2200 20 0.00749397 0.02042708 -0.06539829
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2ab0 2200 20 -0.00749397 -0.02042708 0.06539829
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2200 b2a0 ab 0.05705951 0.02052815 -0.03309654
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2200 a2b0 ba 0.05705951 0.02052815 -0.03309654
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2200 2ba0 02 0.01033854 -0.05638542 0.04852069
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2200 2ab0 02 -0.01033854 0.05638542 -0.04852069
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2200 abab 20 -0.00134051 0.05286009 0.05012475
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2200 baba 20 -0.00134051 0.05286009 0.05012475
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2200 0a2b 20 -0.00318561 -0.05226506 -0.02929435
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2200 0b2a 20 0.00318561 0.05226506 0.02929435
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Energy: -148.05860963 -147.85088120 -147.74774731
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -148.058609625235
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Nuclear energy 61.23094290
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Kinetic energy 148.34260667
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One electron energy -321.21956212
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Two electron energy 111.93000959
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Virial ratio 1.99808553
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.56533308
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Dipole moment /Debye 0.00000000 0.00000000 -1.43693337
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Results for state 2.1
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=====================
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!MCSCF STATE 2.1 Energy -147.850881201792
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Nuclear energy 61.23094290
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Kinetic energy 147.34632248
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One electron energy -317.05522180
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Two electron energy 107.97339770
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Virial ratio 2.00342430
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!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.33277261
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Dipole moment /Debye 0.00000000 0.00000000 0.84582360
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Results for state 3.1
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=====================
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!MCSCF STATE 3.1 Energy -147.747747308236
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Nuclear energy 61.23094290
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Kinetic energy 148.64140330
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One electron energy -320.08274270
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Two electron energy 111.10405249
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Virial ratio 1.99398784
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!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.05670542
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Dipole moment /Debye 0.00000000 0.00000000 -0.14413080
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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> -0.565333084652 au = -1.436933374093 Debye
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!MCSCF expec <2.1|DMZ|2.1> 0.332772605572 au = 0.845823596587 Debye
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!MCSCF expec <3.1|DMZ|3.1> -0.056705418214 au = -0.144130796757 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMZ|2.1> 1.055702313119 au = 2.683327631113 Debye
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!MCSCF trans <1.1|DMZ|3.1> -1.095628636806 au = -2.784810223531 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 -15.73824 2 1 s 0.99847
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2.1 2.00000 -15.69377 3 1 s 0.99914
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3.1 2.00000 -11.31009 1 1 s 1.00055
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4.1 2.00000 -1.01105 3 2 s 0.91780 3 4 s 0.28861 3 1 pz 0.30141
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5.1 2.00000 -0.93250 1 2 s -0.74257 1 1 pz 0.26208 4 1 s -0.68629 4 3 s 0.32665
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6.1 1.98252 -1.24544 1 1 pz -0.25250 2 2 s -0.87364 3 1 pz 0.50156
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7.1 1.97370 -0.95224 1 1 pz 0.47905 2 1 pz -0.76550 3 1 pz 0.49307
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8.1 0.02831 0.61114 1 2 s 0.60358 1 4 s -0.33538 1 1 pz 0.91842 2 2 s -1.27063
|
|
2 5 s -0.35035 2 1 pz 0.27733 2 3 pz -0.39205 3 2 s 0.32613
|
|
3 4 s 0.29275 3 1 pz -0.69901
|
|
9.1 0.01588 1.17848 1 2 s 0.37177 1 1 pz 0.52490 2 1 pz 1.64991 2 3 pz -0.38076
|
|
3 2 s -0.63209 3 4 s -0.44326 3 1 pz 1.03515
|
|
1.2 1.93701 -0.67768 1 1 px 0.25060 2 1 px 0.70755 3 1 px 0.52251
|
|
2.2 1.33693 -0.27386 1 1 px 0.70447 3 1 px -0.57684
|
|
3.2 0.35054 0.04837 1 4 px 1.31813 2 1 px -0.44435 2 3 px -0.30963 2 4 px -0.83173
|
|
3 3 px 0.30098 3 4 px 0.62874
|
|
4.2 0.37237 0.12758 1 1 px -0.52744 1 4 px 0.83883 2 1 px 0.74264 2 4 px -0.55033
|
|
3 1 px -0.59943 3 4 px 0.35886
|
|
1.3 2.00000 -0.67884 1 1 py 0.69554 4 1 s 0.84399 4 3 s -0.48527
|
|
2.3 1.90855 -0.62196 2 1 py -0.70659 3 1 py -0.59650
|
|
3.3 0.09418 0.17074 2 1 py -0.92491 3 1 py 0.96759
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2200 2200 20 0.95106124 0.00297402 -0.03729585
|
|
2200 2ab0 20 0.00240762 0.66101619 0.05763623
|
|
2200 2ba0 20 -0.00240762 -0.66101619 -0.05763623
|
|
2200 2b0a 20 -0.02283976 0.02627184 -0.62313655
|
|
2200 2a0b 20 0.02283976 -0.02627184 0.62313655
|
|
2200 2200 ba 0.00000558 0.04581773 -0.18062067
|
|
2200 2200 ab -0.00000558 -0.04581773 0.18062067
|
|
2200 2200 02 -0.13322323 -0.00259787 0.02271323
|
|
2200 ba02 20 0.00296759 0.02280105 -0.13069017
|
|
2200 ab02 20 -0.00296759 -0.02280105 0.13069017
|
|
2200 2002 20 -0.12504004 0.04956685 -0.09591872
|
|
2200 2ab0 02 -0.00011084 -0.09657338 -0.01355431
|
|
2200 2ba0 02 0.00011084 0.09657338 0.01355431
|
|
2200 abba 20 -0.00177665 -0.09082099 0.02704559
|
|
2200 baab 20 -0.00177665 -0.09082099 0.02704559
|
|
2200 2b0a 02 0.00184391 0.00058020 0.07085471
|
|
2200 2a0b 02 -0.00184391 -0.00058020 -0.07085471
|
|
2ab0 2200 20 -0.00210188 -0.02317668 0.07085310
|
|
2ba0 2200 20 0.00210188 0.02317668 -0.07085310
|
|
2200 20ba 20 -0.04153786 0.05812327 -0.05088653
|
|
2200 20ab 20 0.04153786 -0.05812327 0.05088653
|
|
2200 2020 20 -0.01823437 -0.01050630 -0.05779643
|
|
2200 b20a ab 0.05217659 0.00020753 -0.03332606
|
|
2200 a20b ba 0.05217659 0.00020753 -0.03332606
|
|
2200 0202 20 -0.05062747 -0.00659056 0.04305952
|
|
2200 0ab2 20 -0.00191883 -0.05019927 -0.02738789
|
|
2200 0ba2 20 0.00191883 0.05019927 0.02738789
|
|
|
|
Energy: -148.05860963 -147.85088120 -147.74774731
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 6.12 2.12 3.87 0.02
|
|
REAL TIME * 7.48 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 -148.05860963
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.35D-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: -150.41142829
|
|
Zeroth-order valence energy: -11.72720272
|
|
Zeroth-order total energy: -100.90768811
|
|
First-order energy: -47.15092152
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21035320 words, CPU-Time: 1.74 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 1.03750876 -0.01125263 -148.06986225 -0.01125263 -0.37675834 0.38D-01 0.56D-01 9.00
|
|
2 1 1 1.09656691 -0.40898901 -148.46759863 -0.39773638 -0.00025571 0.60D-03 0.25D-03 18.37
|
|
3 1 1 1.09616177 -0.41151641 -148.47012604 -0.00252740 -0.00180832 0.19D-04 0.48D-05 27.71
|
|
4 1 1 1.09651768 -0.41169270 -148.47030232 -0.00017628 0.00001704 0.76D-06 0.17D-06 37.01
|
|
5 1 1 1.09656195 -0.41170869 -148.47031831 -0.00001599 -0.00004965 0.40D-07 0.72D-08 46.30
|
|
6 1 1 1.09657081 -0.41171141 -148.47032104 -0.00000272 0.00000057 0.25D-08 0.36D-09 55.57
|
|
7 1 1 1.09657283 -0.41171204 -148.47032167 -0.00000063 -0.00000192 0.18D-09 0.21D-10 64.82
|
|
8 1 1 1.09657320 -0.41171213 -148.47032175 -0.00000009 0.00000003 0.14D-10 0.14D-11 74.07
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09657320 -0.38274017 -148.44134980
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00771707 0.00364054
|
|
Space S -0.12042069 0.03812489
|
|
Space P -0.25460241 0.05480777
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.3%
|
|
S 24.0% 27.8%
|
|
P 0.3% 34.1% 0.2%
|
|
|
|
Initialization: 3.7%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 74.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00364054 gnorms= 0.03812489 gnormp= 0.05480777 gnorm= 1.09657320
|
|
ecorri= -0.00771707 ecorrs= -0.12042069 ecorrp= -0.25460241 ecorr= -0.41171213
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002200220 0.9510613
|
|
2222002200202 -0.1332230
|
|
2222002002220 -0.1250401
|
|
222200/20\2/\ -0.0842515
|
|
222/\02/0\220 0.0717242
|
|
2222002/0\2/\ 0.0704073
|
|
22220020/\220 0.0587429
|
|
222/0\22002/\ 0.0550292
|
|
2222000202220 -0.0506273
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
50 4.2 3.2 10.2 10.2 1 1 1 -0.06229833
|
|
|
|
|
|
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 0.00364054 -0.00771703 0.39510953
|
|
Singles 0.03812489 -0.12042057 -0.25907202
|
|
Pairs 0.05480777 -0.25460239 -0.54774964
|
|
Total 1.09657320 -0.38273999 -0.41171213
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.05860963
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.35205669
|
|
One electron energy -320.60823382
|
|
Two electron energy 110.90696916
|
|
Virial quotient -1.00079719
|
|
Correlation energy -0.41171213
|
|
!RSPT2 STATE 1.1 Energy -148.470321754290
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.53589820
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.36211735
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.448307040183
|
|
|
|
Correlation energy -0.42733174
|
|
!RSPT3 STATE 1.1 Energy -148.485941369506
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 353.97 347.85 2.12 3.87 0.02
|
|
REAL TIME * 362.42 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
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
|
|
2 -147.85088120
|
|
1 -148.05860963
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-02
|
|
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= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41142829
|
|
Zeroth-order valence energy: -13.72160416
|
|
Zeroth-order total energy: -102.90208955
|
|
First-order energy: -44.94879165
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21035320 words, CPU-Time: 1.79 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 2 1.04749253 -0.01424776 -147.86512896 -0.01424776 -0.35149759 0.47D-01 0.48D-01 20.66
|
|
2 1 2 1.10255160 -0.39750907 -148.24839027 -0.38326131 -0.00307669 0.66D-03 0.19D-03 30.24
|
|
3 1 2 1.10655822 -0.40144787 -148.25232907 -0.00393880 -0.00184489 0.26D-04 0.42D-05 39.81
|
|
4 1 2 1.10700105 -0.40166389 -148.25254510 -0.00021603 -0.00011599 0.13D-05 0.19D-06 49.31
|
|
5 1 2 1.10710050 -0.40169760 -148.25257880 -0.00003370 -0.00005732 0.10D-06 0.12D-07 58.80
|
|
6 1 2 1.10711808 -0.40170312 -148.25258433 -0.00000553 -0.00000592 0.91D-08 0.73D-09 68.25
|
|
7 1 2 1.10712332 -0.40170473 -148.25258593 -0.00000161 -0.00000269 0.10D-08 0.64D-10 77.77
|
|
8 1 2 1.10712445 -0.40170505 -148.25258625 -0.00000032 -0.00000037 0.11D-09 0.50D-11 87.25
|
|
9 1 2 1.10712485 -0.40170516 -148.25258636 -0.00000011 -0.00000017 0.14D-10 0.51D-12 96.69
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.10712485 -0.36956770 -148.22044890
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00988905 0.00569690
|
|
Space S -0.13139103 0.05161519
|
|
Space P -0.22828762 0.04981277
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 17.3%
|
|
S 21.3% 24.9%
|
|
P 0.3% 30.4% 0.1%
|
|
|
|
Initialization: 2.5%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 96.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00569690 gnorms= 0.05161519 gnormp= 0.04981277 gnorm= 1.10712485
|
|
ecorri= -0.00988905 ecorrs= -0.13139103 ecorrp= -0.22828762 ecorr= -0.40170516
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/\0220 0.9348190
|
|
2222002/\0202 -0.1365759
|
|
222200/\/\220 0.1336135
|
|
222200//\\220 0.0831829
|
|
22220020/\220 -0.0822022
|
|
2222000/\2220 -0.0709932
|
|
222200//\\2/\ -0.0706336
|
|
22220022002/\ -0.0647900
|
|
222200/\20220 -0.0557421
|
|
222200/2\02/\ 0.0544891
|
|
222/0\2/\02/\ 0.0533510
|
|
2222002//02\\ -0.0507730
|
|
|
|
|
|
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 0.00569690 -0.00988904 0.38020709
|
|
Singles 0.05161519 -0.13139098 -0.28563342
|
|
Pairs 0.04981277 -0.22828761 -0.49627883
|
|
Total 1.10712485 -0.36956763 -0.40170516
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.85088120
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.03795796
|
|
One electron energy -317.49218189
|
|
Two electron energy 108.00865263
|
|
Virial quotient -1.00144982
|
|
Correlation energy -0.40170516
|
|
!RSPT2 STATE 2.1 Energy -148.252586360489
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.19069437
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.48469674
|
|
|
|
!RSPT expec <2.1|H|2.1> -148.221047422787
|
|
|
|
Correlation energy -0.40982023
|
|
!RSPT3 STATE 2.1 Energy -148.260701434603
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 715.37 361.40 347.85 2.12 3.87 0.02
|
|
REAL TIME * 733.35 SEC
|
|
DISK USED * 986.62 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
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
|
|
3 -147.74774731
|
|
2 -147.85088120
|
|
1 -148.05860963
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
|
|
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= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41142829
|
|
Zeroth-order valence energy: -11.70704591
|
|
Zeroth-order total energy: -100.88753130
|
|
First-order energy: -46.86021600
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21035320 words, CPU-Time: 1.76 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 3 1.07486620 -0.02245986 -147.77020717 -0.02245986 -0.40475783 0.75D-01 0.58D-01 33.33
|
|
2 1 3 1.13967226 -0.45531088 -148.20305819 -0.43285102 -0.00053889 0.13D-02 0.36D-03 42.90
|
|
3 1 3 1.14314885 -0.46004243 -148.20778974 -0.00473155 -0.00246853 0.67D-04 0.70D-05 52.41
|
|
4 1 3 1.14358921 -0.46028620 -148.20803351 -0.00024377 0.00000384 0.30D-05 0.49D-06 61.88
|
|
5 1 3 1.14376871 -0.46034554 -148.20809285 -0.00005934 -0.00008180 0.34D-06 0.17D-07 71.32
|
|
6 1 3 1.14378157 -0.46034980 -148.20809711 -0.00000426 0.00000028 0.33D-07 0.23D-08 80.79
|
|
7 1 3 1.14379197 -0.46035298 -148.20810029 -0.00000318 -0.00000434 0.51D-08 0.10D-09 90.28
|
|
8 1 3 1.14379276 -0.46035318 -148.20810049 -0.00000020 0.00000006 0.70D-09 0.22D-10 99.75
|
|
9 1 3 1.14379366 -0.46035344 -148.20810075 -0.00000025 -0.00000034 0.12D-09 0.13D-11 109.24
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 3 1.14379366 -0.41721534 -148.16496265
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01204785 0.01029384
|
|
Space S -0.14777860 0.07589611
|
|
Space P -0.25738889 0.05760370
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 26.9%
|
|
S 18.8% 22.0%
|
|
P 0.2% 26.9% 0.1%
|
|
|
|
Initialization: 2.2%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 109.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.01029384 gnorms= 0.07589611 gnormp= 0.05760370 gnorm= 1.14379366
|
|
ecorri= -0.01204785 ecorrs= -0.14777860 ecorrp= -0.25738889 ecorr= -0.46035344
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/0\220 0.8812482
|
|
22220022002/\ 0.2554352
|
|
222200/\02220 0.1848233
|
|
2222002/0\202 -0.1002040
|
|
222/\02200220 0.1002015
|
|
2222002002220 -0.0959177
|
|
2222002/\0220 0.0815097
|
|
222200/\/\220 -0.0765655
|
|
22220020/\220 0.0719723
|
|
2222002/0/2\\ -0.0681823
|
|
222200/\022/\ 0.0652863
|
|
222200/20\220 -0.0613368
|
|
2222002020220 -0.0578032
|
|
222/0\2/0\2/\ 0.0525224
|
|
222/\02002220 0.0517889
|
|
222200/20\2/\ 0.0502581
|
|
|
|
Internal coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002200/2\ 0.0730410
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
2222002\00220 7.2 -0.0806619
|
|
2222002\00220 9.2 -0.0696802
|
|
2222002\00220 5.2 -0.0690490
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.01029384 -0.01204783 0.43376630
|
|
Singles 0.07589611 -0.14777856 -0.32611637
|
|
Pairs 0.05760370 -0.25738889 -0.56800337
|
|
Total 1.14379366 -0.41721528 -0.46035344
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.74774731
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.58723992
|
|
One electron energy -319.34278787
|
|
Two electron energy 109.90374423
|
|
Virial quotient -0.99744837
|
|
Correlation energy -0.46035344
|
|
!RSPT2 STATE 3.1 Energy -148.208100745024
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.14115037
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.35876846
|
|
|
|
!RSPT expec <3.1|H|3.1> -148.142380683491
|
|
|
|
Correlation energy -0.45137916
|
|
!RSPT3 STATE 3.1 Energy -148.199126472236
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1092.98 377.60 361.40 347.85 2.12 3.87 0.02
|
|
REAL TIME * 1118.60 SEC
|
|
DISK USED * 988.06 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 22
|
|
Maximum number of shells: 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 -148.05860963
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.35D-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: -150.41142829
|
|
Zeroth-order valence energy: -7.82400707
|
|
Zeroth-order total energy: -97.00449246
|
|
First-order energy: -51.05411716
|
|
|
|
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 1.03519864 -0.01055959 -148.06916922 -0.01055959 -0.37401799 0.35D-01 0.56D-01 8.67
|
|
2 1 1 1.09394398 -0.40557131 -148.46418094 -0.39501172 -0.00035176 0.52D-03 0.24D-03 18.21
|
|
3 1 1 1.09351216 -0.40796264 -148.46657227 -0.00239133 -0.00172118 0.16D-04 0.43D-05 27.68
|
|
4 1 1 1.09384652 -0.40812673 -148.46673636 -0.00016409 0.00001194 0.59D-06 0.15D-06 37.18
|
|
5 1 1 1.09388845 -0.40814171 -148.46675133 -0.00001497 -0.00004551 0.29D-07 0.61D-08 46.70
|
|
6 1 1 1.09389636 -0.40814413 -148.46675376 -0.00000242 0.00000033 0.16D-08 0.29D-09 56.20
|
|
7 1 1 1.09389822 -0.40814471 -148.46675433 -0.00000058 -0.00000168 0.10D-09 0.17D-10 65.75
|
|
8 1 1 1.09389853 -0.40814478 -148.46675440 -0.00000007 0.00000001 0.73D-11 0.10D-11 75.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.09389853 -0.37997522 -148.43858485
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00753565 0.00342926
|
|
Space S -0.11853952 0.03607774
|
|
Space P -0.25390005 0.05439153
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.4%
|
|
S 24.1% 28.0%
|
|
P 0.3% 34.3% 0.1%
|
|
|
|
Initialization: 3.1%
|
|
Other: 3.7%
|
|
|
|
Total CPU: 75.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00342926 gnorms= 0.03607774 gnormp= 0.05439153 gnorm= 1.09389853
|
|
ecorri= -0.00753565 ecorrs= -0.11853952 ecorrp= -0.25390005 ecorr= -0.40814478
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002200220 0.9510613
|
|
2222002200202 -0.1332230
|
|
2222002002220 -0.1250401
|
|
222200/20\2/\ -0.0842515
|
|
222/\02/0\220 0.0717242
|
|
2222002/0\2/\ 0.0704073
|
|
22220020/\220 0.0587429
|
|
222/0\22002/\ 0.0550292
|
|
2222000202220 -0.0506273
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
50 4.2 3.2 10.2 10.2 1 1 1 -0.05125826
|
|
|
|
|
|
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 0.00342926 -0.00753562 0.39195604
|
|
Singles 0.03607774 -0.11853943 -0.25465486
|
|
Pairs 0.05439153 -0.25390002 -0.54544596
|
|
Total 1.09389853 -0.37997507 -0.40814478
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -148.05860963
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.38446786
|
|
One electron energy -320.67665092
|
|
Two electron energy 110.97895361
|
|
Virial quotient -1.00055455
|
|
Correlation energy -0.40814478
|
|
!RSPT2 STATE 1.1 Energy -148.466754404805
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.54361212
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.38172420
|
|
|
|
!RSPT expec <1.1|H|1.1> -148.449438118189
|
|
|
|
Correlation energy -0.42752672
|
|
!RSPT3 STATE 1.1 Energy -148.486136346757
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1432.89 339.91 377.60 361.40 347.85 2.12 3.87 0.02
|
|
REAL TIME * 1464.63 SEC
|
|
DISK USED * 988.06 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
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
|
|
2 -147.85088120
|
|
1 -148.05860963
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-02
|
|
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= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41142829
|
|
Zeroth-order valence energy: -10.06615817
|
|
Zeroth-order total energy: -99.24664356
|
|
First-order energy: -48.60423765
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21035320 words, CPU-Time: 1.78 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 2 1.03791644 -0.01137493 -147.86225613 -0.01137493 -0.34269092 0.38D-01 0.46D-01 20.11
|
|
2 1 2 1.08975611 -0.38396266 -148.23484386 -0.37258772 -0.00275523 0.48D-03 0.16D-03 29.69
|
|
3 1 2 1.09303578 -0.38733946 -148.23822067 -0.00337681 -0.00160824 0.15D-04 0.32D-05 39.20
|
|
4 1 2 1.09337571 -0.38750674 -148.23838794 -0.00016728 -0.00009428 0.63D-06 0.13D-06 48.70
|
|
5 1 2 1.09344119 -0.38752903 -148.23841023 -0.00002229 -0.00004443 0.33D-07 0.59D-08 58.15
|
|
6 1 2 1.09345220 -0.38753241 -148.23841361 -0.00000338 -0.00000426 0.19D-08 0.30D-09 67.60
|
|
7 1 2 1.09345492 -0.38753324 -148.23841444 -0.00000083 -0.00000174 0.13D-09 0.18D-10 77.01
|
|
8 1 2 1.09345545 -0.38753338 -148.23841459 -0.00000014 -0.00000022 0.88D-11 0.11D-11 86.44
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.09345545 -0.35949675 -148.21037795
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00919143 0.00451099
|
|
Space S -0.12424512 0.04095084
|
|
Space P -0.22606020 0.04799362
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 18.7%
|
|
S 20.9% 24.3%
|
|
P 0.3% 29.8% 0.1%
|
|
|
|
Initialization: 2.7%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 86.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00451099 gnorms= 0.04095084 gnormp= 0.04799362 gnorm= 1.09345545
|
|
ecorri= -0.00919143 ecorrs= -0.12424512 ecorrp= -0.22606020 ecorr= -0.38753338
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/\0220 0.9348190
|
|
2222002/\0202 -0.1365759
|
|
222200/\/\220 0.1336135
|
|
222200//\\220 0.0831829
|
|
22220020/\220 -0.0822022
|
|
2222000/\2220 -0.0709932
|
|
222200//\\2/\ -0.0706336
|
|
22220022002/\ -0.0647900
|
|
222200/\20220 -0.0557421
|
|
222200/2\02/\ 0.0544891
|
|
222/0\2/\02/\ 0.0533510
|
|
2222002//02\\ -0.0507730
|
|
|
|
|
|
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 0.00451099 -0.00919139 0.36771673
|
|
Singles 0.04095084 -0.12424501 -0.26786952
|
|
Pairs 0.04799362 -0.22606017 -0.48738059
|
|
Total 1.09345545 -0.35949657 -0.38753338
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.85088120
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 147.96954723
|
|
One electron energy -317.37852676
|
|
Two electron energy 107.90916928
|
|
Virial quotient -1.00181705
|
|
Correlation energy -0.38753338
|
|
!RSPT2 STATE 2.1 Energy -148.238414586629
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.25840108
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.65679005
|
|
|
|
!RSPT expec <2.1|H|2.1> -148.224069690323
|
|
|
|
Correlation energy -0.40806501
|
|
!RSPT3 STATE 2.1 Energy -148.258946206885
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 MULTI INT RESTART
|
|
CPU TIMES * 1784.58 351.69 339.91 377.60 361.40 347.85 2.12 3.87 0.02
|
|
REAL TIME * 1822.44 SEC
|
|
DISK USED * 988.06 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
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
|
|
3 -147.74774731
|
|
2 -147.85088120
|
|
1 -148.05860963
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
|
|
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= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 61.23094290
|
|
Core energy: -150.41142829
|
|
Zeroth-order valence energy: -8.07272051
|
|
Zeroth-order total energy: -97.25320590
|
|
First-order energy: -50.49454141
|
|
|
|
Diagonal Coupling coefficients finished. Storage:21035320 words, CPU-Time: 1.81 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 3 1.04701969 -0.01410591 -147.76185321 -0.01410591 -0.38886719 0.47D-01 0.56D-01 31.38
|
|
2 1 3 1.10817817 -0.42921814 -148.17696545 -0.41511223 -0.00074410 0.68D-03 0.24D-03 40.92
|
|
3 1 3 1.10922079 -0.43233185 -148.18007916 -0.00311371 -0.00191614 0.21D-04 0.42D-05 50.37
|
|
4 1 3 1.10955297 -0.43250348 -148.18025079 -0.00017163 -0.00001175 0.80D-06 0.18D-06 59.84
|
|
5 1 3 1.10961773 -0.43252572 -148.18027303 -0.00002224 -0.00005197 0.46D-07 0.63D-08 69.19
|
|
6 1 3 1.10962694 -0.43252855 -148.18027586 -0.00000283 -0.00000070 0.27D-08 0.41D-09 78.57
|
|
7 1 3 1.10962974 -0.43252941 -148.18027672 -0.00000086 -0.00000203 0.21D-09 0.18D-10 87.96
|
|
8 1 3 1.10963013 -0.43252951 -148.18027682 -0.00000010 -0.00000003 0.15D-10 0.15D-11 97.33
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 3 1.10963013 -0.39964047 -148.14738777
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01019388 0.00597750
|
|
Space S -0.13542961 0.04849899
|
|
Space P -0.25401698 0.05515365
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 28.2%
|
|
S 18.4% 21.5%
|
|
P 0.2% 26.4% 0.1%
|
|
|
|
Initialization: 2.5%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 97.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00597750 gnorms= 0.04849899 gnormp= 0.05515365 gnorm= 1.10963013
|
|
ecorri= -0.01019388 ecorrs= -0.13542961 ecorrp= -0.25401698 ecorr= -0.43252951
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002/0\220 0.8812482
|
|
22220022002/\ 0.2554352
|
|
222200/\02220 0.1848233
|
|
2222002/0\202 -0.1002040
|
|
222/\02200220 0.1002015
|
|
2222002002220 -0.0959177
|
|
2222002/\0220 0.0815097
|
|
222200/\/\220 -0.0765655
|
|
22220020/\220 0.0719723
|
|
2222002/0/2\\ -0.0681823
|
|
222200/\022/\ 0.0652863
|
|
222200/20\220 -0.0613368
|
|
2222002020220 -0.0578032
|
|
222/0\2/0\2/\ 0.0525224
|
|
222/\02002220 0.0517889
|
|
222200/20\2/\ 0.0502581
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00597750 -0.01019384 0.41046375
|
|
Singles 0.04849899 -0.13542949 -0.29314987
|
|
Pairs 0.05515365 -0.25401695 -0.54984338
|
|
Total 1.10963013 -0.39964028 -0.43252951
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -147.74774731
|
|
Nuclear energy 61.23094290
|
|
Kinetic energy 148.68047695
|
|
One electron energy -319.55892862
|
|
Two electron energy 110.14770891
|
|
Virial quotient -0.99663574
|
|
Correlation energy -0.43252951
|
|
!RSPT2 STATE 3.1 Energy -148.180276815047
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.00014210
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00036118
|
|
|
|
!RSPT expec <3.1|H|3.1> -148.152709034428
|
|
|
|
Correlation energy -0.44935775
|
|
!RSPT3 STATE 3.1 Energy -148.197105057804
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2149.77 365.19 351.69 339.91 377.60 361.40 347.85 2.12 3.87 0.02
|
|
REAL TIME * 2194.59 SEC
|
|
DISK USED * 988.06 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -148.197105057804
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-148.19710506 -148.25894621 -148.48613635 -148.19912647 -148.26070143 -148.48594137 -147.74774731
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|