1179 lines
49 KiB
Plaintext
1179 lines
49 KiB
Plaintext
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Working directory : /state/partition1/1192711/molpro.Td3Rmab0UI/
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Global scratch directory : /state/partition1/1192711/molpro.Td3Rmab0UI/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192711/molpro.Td3Rmab0UI/
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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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***,CH3NO, CASPT3(8,6)/aug-cc-pVTZ S0, triplet 1A" calculation (nO, nN, piNO, pi*NO,
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memory,2000,m
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file,2,nitroso_sa2cas6_avtz_3as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -1.78426612 0.00000000 -1.07224050
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N -0.00541753 0.00000000 1.08060391
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O 2.18814985 0.00000000 0.43452135
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H -0.77343975 0.00000000 -2.86415606
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H -2.97471478 1.66801808 -0.86424584
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H -2.97471478 -1.66801808 -0.86424584}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,3
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closed,7,1
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wf,24,1,0
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wf,24,2,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,24,1,0}
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{RS3,shift=0.3
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wf,24,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,2,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * CH3NO, CASPT3(8,6)/aug-cc-pVTZ S0, triplet 1A" calculation (nO, nN, pi
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64 bit serial version DATE: 10-Dec-21 TIME: 22:28:43
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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 nitroso_sa2cas6_avtz_3as.wfu assigned. Implementation=df Size= 22.09 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 = 24.00000000
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_PROGRAM = MULTI
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_DMX(1:2) = -0.70759194 -0.72977422
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.57624606 -0.52997717
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_DMX_SCF = -0.47941210
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.51060974
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_HOMO = 10.10000000
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_EHOMO = -0.30617871
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_LUMO = 3.20000000
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_ELUMO = 0.23830937
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_ENERGY(1:2) = -168.98298164 -168.93473741
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -168.95885953
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_ENUC = 70.43881426
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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 = 20-Oct-21
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_LASTORB = MCSCF
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_PGROUP = Cs
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_TIME = 09:56:55
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_DMX_CC(1:2) = 7.96131697 7.96131697
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 5.68887526 5.68887526
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_DMX_NUC(1:2) = 0.03881006 0.03881006
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.01430743 0.01430743
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_SYM_CATION = 1.00000000
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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 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 33.57 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 O S aug-cc-pVTZ selected for orbital group 3
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Library entry O P aug-cc-pVTZ selected for orbital group 3
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Library entry O D aug-cc-pVTZ selected for orbital group 3
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Library entry O F aug-cc-pVTZ selected for orbital group 3
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Library entry H S aug-cc-pVTZ selected for orbital group 4
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Library entry H P aug-cc-pVTZ selected for orbital group 4
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Library entry H D aug-cc-pVTZ selected for orbital group 4
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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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 -1.784266120 0.000000000 -1.072240500
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2 N 7.00 -0.005417530 0.000000000 1.080603910
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3 O 8.00 2.188149850 0.000000000 0.434521350
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4 H 1.00 -0.773439750 0.000000000 -2.864156060
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5 H 1.00 -2.974714780 1.668018080 -0.864245840
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6 H 1.00 -2.974714780 -1.668018080 -0.864245840
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Bond lengths in Bohr (Angstrom)
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1-2 2.792676379 1-4 2.057360281 1-5 2.059784966 1-6 2.059784966 2-3 2.286735779
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( 1.477820697) ( 1.088708175) ( 1.089991263) ( 1.089991263) ( 1.210088462)
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Bond angles
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1-2-3 113.15463206 2-1-4 111.00630683 2-1-5 106.87541123 2-1-6 106.87541123
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4-1-5 111.83339330 4-1-6 111.83339330 5-1-6 108.15319059
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NUCLEAR CHARGE: 24
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NUMBER OF PRIMITIVE AOS: 282
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NUMBER OF SYMMETRY AOS: 249
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NUMBER OF CONTRACTIONS: 207 ( 129A' + 78A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 15 ( 11A' + 4A" )
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NUCLEAR REPULSION ENERGY 70.43881426
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Eigenvalues of metric
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1 0.473E-04 0.739E-04 0.153E-03 0.382E-03 0.511E-03 0.779E-03 0.101E-02 0.117E-02
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2 0.937E-04 0.849E-03 0.156E-02 0.200E-02 0.343E-02 0.466E-02 0.597E-02 0.671E-02
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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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703.070 MB (compressed) written to integral file ( 62.0%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 117408681. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998580 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 141705691. AND WROTE 116123699. INTEGRALS IN 336 RECORDS. CPU TIME: 1.35 SEC, REAL TIME: 2.01 SEC
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SORT2 READ 116123699. AND WROTE 117408681. INTEGRALS IN 2682 RECORDS. CPU TIME: 1.31 SEC, REAL TIME: 1.76 SEC
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FILE SIZES: FILE 1: 734.3 MBYTE, FILE 4: 1409.3 MBYTE, TOTAL: 2143.6 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 19 601.88 500 700 610 900 950 970 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 22.09 500 610 700 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 * 7.33 7.20 0.01
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REAL TIME * 9.37 SEC
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DISK USED * 2.02 GB
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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: 8 ( 7 1 )
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Number of active orbitals: 6 ( 4 2 )
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Number of external orbitals: 193 ( 118 75 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 57 (113 determinants, 225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 56 (64 determinants, 120 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1553 ( 30 closed/active, 901 closed/virtual, 0 active/active, 622 active/virtual )
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Total number of variables: 1730
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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 5 4 0 -168.95885953 -168.95885953 0.00000000 0.00000001 0.00000000 0.00000000 0.13E-07 1.50
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.56E-09)
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Final energy: -168.95885953
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 3 1 s 0.99823
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2.1 2.00000 0.00000 2 1 s 0.99902
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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 2 2 s 0.38073 3 2 s 0.77841
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5.1 2.00000 0.00000 1 2 s 0.59308 2 2 s 0.42079 3 2 s -0.49858 5 1 s 0.31686
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6.1 2.00000 0.00000 1 2 s -0.43628 1 1 px 0.27059 1 1 pz 0.35190 2 2 s 0.50247
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4 1 s -0.38518 5 1 s -0.47834
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7.1 2.00000 0.00000 1 1 px -0.53138 1 1 pz 0.42646 4 1 s -0.67763 4 3 s 0.36387
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5 1 s 0.51853 5 3 s -0.26336
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8.1 1.00000 0.00000 2 2 s -0.42116 2 1 pz -0.54222 3 1 pz -0.57041
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9.1 1.00000 0.00000 2 1 px -0.58628 3 1 px 0.73537
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10.1 1.00000 0.00000 2 2 s -0.25345 2 1 pz -0.53757 3 1 pz 0.77406
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11.1 1.00000 0.00000 2 2 s 0.66356 2 4 s 0.52706 2 5 s 0.31952 2 1 px 1.05109
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2 1 pz -0.35827 3 2 s -0.54179 3 4 s -0.57042 3 5 s -0.37653
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3 1 px 1.09322 3 1 pz -0.31586
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1.2 2.00000 0.00000 1 1 py 0.67596 5 1 s 0.84075 5 3 s -0.41632
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2.2 1.00000 0.00000 2 1 py 0.54987 3 1 py 0.70674
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3.2 1.00000 0.00000 2 1 py 0.83646 3 1 py -0.71643
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CI Coefficients of symmetry 1
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=============================
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2220 20 0.96497813
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2220 02 -0.19564719
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2200 22 -0.07537587
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2022 20 -0.07061036
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2b2a ab -0.06326905
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2a2b ba -0.06326905
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Energy: -168.98298164
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CI Coefficients of symmetry 2
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=============================
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22a0 2a 0.97716653
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a220 a2 -0.13347877
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20a2 2a -0.07087888
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2baa a2 -0.06258651
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ab2a 2a 0.06098911
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|
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22a0 a2 0.05596009
|
||
|
|
aa2b 2a -0.05471149
|
||
|
|
2aab a2 0.05225023
|
||
|
|
|
||
|
|
Energy: -168.93473741
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -168.982981639042
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 168.80238260
|
||
|
|
One electron energy -369.55202734
|
||
|
|
Two electron energy 130.13023144
|
||
|
|
Virial ratio 2.00106988
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment -0.70759193 0.00000000 -0.57624605
|
||
|
|
Dipole moment /Debye -1.79851929 0.00000000 -1.46467138
|
||
|
|
|
||
|
|
Results for state 1.2
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.2 Energy -168.934737411958
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.01709039
|
||
|
|
One electron energy -369.77871397
|
||
|
|
Two electron energy 130.40516230
|
||
|
|
Virial ratio 1.99951275
|
||
|
|
|
||
|
|
!MCSCF STATE 1.2 Dipole moment -0.72977421 0.00000000 -0.52997716
|
||
|
|
Dipole moment /Debye -1.85490102 0.00000000 -1.34706758
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMX|1.1> -0.707591929977 au = -1.798519292480 Debye
|
||
|
|
!MCSCF expec <1.2|DMX|1.2> -0.729774208388 au = -1.854901020399 Debye
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.576246054965 au = -1.464671377899 Debye
|
||
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.529977162645 au = -1.347067584027 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -20.62392 3 1 s 0.99823
|
||
|
|
2.1 2.00000 -15.64069 2 1 s 0.99902
|
||
|
|
3.1 2.00000 -11.27382 1 1 s 1.00055
|
||
|
|
4.1 2.00000 -1.28848 2 2 s 0.38073 3 2 s 0.77841
|
||
|
|
5.1 2.00000 -1.06174 1 2 s 0.59308 2 2 s 0.42079 3 2 s -0.49858 5 1 s 0.31686
|
||
|
|
6.1 2.00000 -0.80175 1 2 s -0.43628 1 1 px 0.27059 1 1 pz 0.35190 2 2 s 0.50247
|
||
|
|
4 1 s -0.38518 5 1 s -0.47834
|
||
|
|
7.1 2.00000 -0.60242 1 1 px -0.53138 1 1 pz 0.42646 4 1 s -0.67763 4 3 s 0.36387
|
||
|
|
5 1 s 0.51853 5 3 s -0.26336
|
||
|
|
8.1 1.97575 -0.91637 2 2 s -0.35329 2 1 px -0.58093 3 1 px 0.64317 3 1 pz -0.27805
|
||
|
|
9.1 1.98016 -0.62723 2 2 s -0.26347 2 1 pz -0.55460 3 1 px -0.36427 3 1 pz -0.55891
|
||
|
|
10.1 1.50959 -0.29707 2 2 s -0.27727 2 1 pz -0.57970 3 1 pz 0.73055
|
||
|
|
11.1 0.02836 0.83479 2 2 s 0.66487 2 4 s 0.52723 2 5 s 0.31982 2 1 px 1.05188
|
||
|
|
2 1 pz -0.35666 3 2 s -0.54173 3 4 s -0.57076 3 5 s -0.37671
|
||
|
|
3 1 px 1.09162 3 1 pz -0.31812
|
||
|
|
1.2 2.00000 -0.59851 1 1 py 0.67596 5 1 s 0.84075 5 3 s -0.41632
|
||
|
|
2.2 1.93547 -0.58229 2 1 py 0.52668 3 1 py 0.72616
|
||
|
|
3.2 0.57066 0.00782 2 1 py 0.85125 3 1 py -0.69674
|
||
|
|
|
||
|
|
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
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2220 20 0.96199958
|
||
|
|
2220 02 -0.19269818
|
||
|
|
2200 22 -0.07740374
|
||
|
|
2220 ba -0.06978971
|
||
|
|
2220 ab 0.06978971
|
||
|
|
0222 20 -0.06709558
|
||
|
|
b22a ab -0.06097654
|
||
|
|
a22b ba -0.06097654
|
||
|
|
|
||
|
|
Energy: -168.98298164
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
22a0 2a 0.97581147
|
||
|
|
2a20 a2 -0.14114842
|
||
|
|
2a20 2a -0.06947193
|
||
|
|
02a2 2a -0.06652161
|
||
|
|
b2aa a2 -0.06012029
|
||
|
|
ba2a 2a -0.05752878
|
||
|
|
aa2b 2a 0.05507759
|
||
|
|
|
||
|
|
Energy: -168.93473741
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 10.05 2.71 7.20 0.01
|
||
|
|
REAL TIME * 12.34 SEC
|
||
|
|
DISK USED * 2.02 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: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 1 Singlet
|
||
|
|
Number of electrons: 24
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 14
|
||
|
|
|
||
|
|
Reference space: 50 conf 57 CSFs
|
||
|
|
N elec internal: 655 conf 920 CSFs
|
||
|
|
N-1 el internal: 1326 conf 3210 CSFs
|
||
|
|
N-2 el internal: 1521 conf 6094 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 18
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 )
|
||
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
||
|
|
Number of active orbitals: 6 ( 4 2 )
|
||
|
|
Number of external orbitals: 193 ( 118 75 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 0.99 sec, npass= 1 Memory used: 1.74 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -168.98298164
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01
|
||
|
|
Number of N-2 electron functions: 121
|
||
|
|
Number of N-1 electron functions: 3210
|
||
|
|
|
||
|
|
Number of internal configurations: 484
|
||
|
|
Number of singly external configurations: 310238
|
||
|
|
Number of doubly external configurations: 1139400
|
||
|
|
Total number of contracted configurations: 1450122
|
||
|
|
Total number of uncontracted configurations: 57520916
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.35D+00 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69436522
|
||
|
|
Zeroth-order valence energy: -13.73079588
|
||
|
|
Zeroth-order total energy: -109.98634684
|
||
|
|
First-order energy: -58.99663480
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 398054 words, CPU-Time: 0.01 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238519 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 1.02596532 -0.00778960 -168.99077124 -0.00778960 -0.48466138 0.26D-01 0.87D-01 1.62
|
||
|
|
2 1 1 1.11393368 -0.52157460 -169.50455624 -0.51378500 0.00024109 0.23D-03 0.12D-03 1.87
|
||
|
|
3 1 1 1.11466133 -0.52307871 -169.50606035 -0.00150411 -0.00104971 0.74D-05 0.13D-05 2.12
|
||
|
|
4 1 1 1.11476192 -0.52313874 -169.50612038 -0.00006003 0.00001108 0.24D-06 0.62D-07 2.36
|
||
|
|
5 1 1 1.11478295 -0.52314603 -169.50612767 -0.00000729 -0.00002598 0.12D-07 0.18D-08 2.61
|
||
|
|
6 1 1 1.11478490 -0.52314667 -169.50612831 -0.00000064 0.00000027 0.56D-09 0.10D-09 2.86
|
||
|
|
7 1 1 1.11478565 -0.52314688 -169.50612852 -0.00000021 -0.00000091 0.34D-10 0.44D-11 3.10
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.11478565 -0.48871118 -169.47169282
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00354721 0.00138038
|
||
|
|
Space S -0.09247913 0.02627649
|
||
|
|
Space P -0.39268484 0.08712877
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.6%
|
||
|
|
S 4.8% 2.6%
|
||
|
|
P 0.6% 29.4% 8.4%
|
||
|
|
|
||
|
|
Initialization: 50.6%
|
||
|
|
Other: 2.9%
|
||
|
|
|
||
|
|
Total CPU: 3.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00138038 gnorms= 0.02627649 gnormp= 0.08712877 gnorm= 1.11478565
|
||
|
|
ecorri= -0.00354721 ecorrs= -0.09247913 ecorrp= -0.39268484 ecorr= -0.52314688
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222220220 0.9619996
|
||
|
|
22222220202 -0.1926981
|
||
|
|
2222/22\2/\ 0.1013564
|
||
|
|
222222202/\ 0.0986973
|
||
|
|
22222200222 -0.0774039
|
||
|
|
22220222220 -0.0670955
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00138038 -0.00354720 0.51555254
|
||
|
|
Singles 0.02627649 -0.09247911 -0.19799082
|
||
|
|
Pairs 0.08712877 -0.39268483 -0.84070860
|
||
|
|
Total 1.11478565 -0.48871114 -0.52314688
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.98298164
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.19778210
|
||
|
|
One electron energy -369.30466248
|
||
|
|
Two electron energy 129.35971970
|
||
|
|
Virial quotient -1.00182240
|
||
|
|
Correlation energy -0.52314688
|
||
|
|
!RSPT2 STATE 1.1 Energy -169.506128517096
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.70314170 0.00000000 -0.57163064
|
||
|
|
Dipole moment /Debye -1.78720795 0.00000000 -1.45294017
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -169.471554886181
|
||
|
|
|
||
|
|
Correlation energy -0.54465447
|
||
|
|
!RSPT3 STATE 1.1 Energy -169.527636107986
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 18.92 8.86 2.71 7.20 0.01
|
||
|
|
REAL TIME * 21.70 SEC
|
||
|
|
DISK USED * 2.02 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: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Triplet
|
||
|
|
Number of electrons: 24
|
||
|
|
Maximum number of shells: 4
|
||
|
|
Maximum number of spin couplings: 28
|
||
|
|
|
||
|
|
Reference space: 40 conf 56 CSFs
|
||
|
|
N elec internal: 610 conf 1140 CSFs
|
||
|
|
N-1 el internal: 1326 conf 5094 CSFs
|
||
|
|
N-2 el internal: 1281 conf 10606 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 18
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 )
|
||
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
||
|
|
Number of active orbitals: 6 ( 4 2 )
|
||
|
|
Number of external orbitals: 193 ( 118 75 )
|
||
|
|
|
||
|
|
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: 4
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -168.93473741
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-01
|
||
|
|
Number of N-2 electron functions: 121
|
||
|
|
Number of N-1 electron functions: 5094
|
||
|
|
|
||
|
|
Number of internal configurations: 576
|
||
|
|
Number of singly external configurations: 492388
|
||
|
|
Number of doubly external configurations: 1139400
|
||
|
|
Total number of contracted configurations: 1632364
|
||
|
|
Total number of uncontracted configurations: 100006028
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.34D+00 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69436522
|
||
|
|
Zeroth-order valence energy: -13.08311423
|
||
|
|
Zeroth-order total energy: -109.33866519
|
||
|
|
First-order energy: -59.59607223
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 411001 words, CPU-Time: 0.01 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 244717 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 1.03771280 -0.01131384 -168.94605125 -0.01131384 -0.50352415 0.38D-01 0.87D-01 0.13
|
||
|
|
2 1 1 1.12585442 -0.54192145 -169.47665887 -0.53060761 0.00039709 0.37D-03 0.13D-03 0.48
|
||
|
|
3 1 1 1.12627365 -0.54362072 -169.47835813 -0.00169927 -0.00121031 0.11D-04 0.18D-05 0.82
|
||
|
|
4 1 1 1.12645458 -0.54371284 -169.47845025 -0.00009212 0.00001955 0.40D-06 0.88D-07 1.16
|
||
|
|
5 1 1 1.12648109 -0.54372212 -169.47845953 -0.00000928 -0.00003245 0.21D-07 0.26D-08 1.51
|
||
|
|
6 1 1 1.12648447 -0.54372321 -169.47846063 -0.00000109 0.00000070 0.12D-08 0.17D-09 1.86
|
||
|
|
7 1 1 1.12648555 -0.54372352 -169.47846093 -0.00000031 -0.00000125 0.79D-10 0.69D-11 2.21
|
||
|
|
8 1 1 1.12648566 -0.54372355 -169.47846096 -0.00000003 0.00000003 0.57D-11 0.49D-12 2.55
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.12648566 -0.50577785 -169.44051526
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00270246 0.00120293
|
||
|
|
Space S -0.11219728 0.03809993
|
||
|
|
Space P -0.39087811 0.08718280
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.4%
|
||
|
|
S 8.2% 8.2%
|
||
|
|
P 0.8% 63.1% 11.0%
|
||
|
|
|
||
|
|
Initialization: 3.1%
|
||
|
|
Other: 5.1%
|
||
|
|
|
||
|
|
Total CPU: 2.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00120293 gnorms= 0.03809993 gnormp= 0.08718280 gnorm= 1.12648566
|
||
|
|
ecorri= -0.00270246 ecorrs= -0.11219728 ecorrp= -0.39087811 ecorr= -0.54372355
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/022/ 0.9758115
|
||
|
|
22222/202/2 -0.1411483
|
||
|
|
22222/2022/ -0.0694713
|
||
|
|
222202/222/ -0.0665218
|
||
|
|
2222/2/\2/2 0.0655186
|
||
|
|
2222//2\22/ 0.0653731
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00120293 -0.00270246 0.53791305
|
||
|
|
Singles 0.03809993 -0.11219723 -0.24122958
|
||
|
|
Pairs 0.08718280 -0.39087809 -0.84040702
|
||
|
|
Total 1.12648566 -0.50577778 -0.54372355
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.93473741
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.31744879
|
||
|
|
One electron energy -369.40153627
|
||
|
|
Two electron energy 129.48426105
|
||
|
|
Virial quotient -1.00095095
|
||
|
|
Correlation energy -0.54372355
|
||
|
|
!RSPT2 STATE 1.2 Energy -169.478460961673
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment -0.72118314 0.00000000 -0.54032301
|
||
|
|
Dipole moment /Debye -1.83306471 0.00000000 -1.37336411
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -169.425461294237
|
||
|
|
|
||
|
|
Correlation energy -0.55279342
|
||
|
|
!RSPT3 STATE 1.2 Energy -169.487530831725
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 28.23 9.32 8.86 2.71 7.20 0.01
|
||
|
|
REAL TIME * 31.43 SEC
|
||
|
|
DISK USED * 2.02 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: 24
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 14
|
||
|
|
|
||
|
|
Reference space: 50 conf 57 CSFs
|
||
|
|
N elec internal: 655 conf 920 CSFs
|
||
|
|
N-1 el internal: 1326 conf 3210 CSFs
|
||
|
|
N-2 el internal: 1521 conf 6094 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 18
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 )
|
||
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
||
|
|
Number of active orbitals: 6 ( 4 2 )
|
||
|
|
Number of external orbitals: 193 ( 118 75 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -168.98298164
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01
|
||
|
|
Number of N-2 electron functions: 121
|
||
|
|
Number of N-1 electron functions: 3210
|
||
|
|
|
||
|
|
Number of internal configurations: 484
|
||
|
|
Number of singly external configurations: 310238
|
||
|
|
Number of doubly external configurations: 1139400
|
||
|
|
Total number of contracted configurations: 1450122
|
||
|
|
Total number of uncontracted configurations: 57520916
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.35D+00 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69436522
|
||
|
|
Zeroth-order valence energy: -9.29817963
|
||
|
|
Zeroth-order total energy: -105.55373058
|
||
|
|
First-order energy: -63.42925105
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 398054 words, CPU-Time: 0.00 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238519 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 1.02509184 -0.00752755 -168.99050919 -0.00752755 -0.48300457 0.25D-01 0.87D-01 0.11
|
||
|
|
2 1 1 1.11268548 -0.51952880 -169.50251044 -0.51200125 0.00020823 0.21D-03 0.11D-03 0.36
|
||
|
|
3 1 1 1.11338554 -0.52099172 -169.50397336 -0.00146293 -0.00102140 0.68D-05 0.13D-05 0.60
|
||
|
|
4 1 1 1.11348405 -0.52104982 -169.50403145 -0.00005809 0.00000957 0.21D-06 0.59D-07 0.84
|
||
|
|
5 1 1 1.11350379 -0.52105665 -169.50403829 -0.00000684 -0.00002477 0.96D-08 0.17D-08 1.09
|
||
|
|
6 1 1 1.11350569 -0.52105727 -169.50403891 -0.00000062 0.00000020 0.44D-09 0.92D-10 1.34
|
||
|
|
7 1 1 1.11350636 -0.52105746 -169.50403910 -0.00000019 -0.00000085 0.24D-10 0.39D-11 1.58
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.11350636 -0.48700555 -169.46998719
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00347751 0.00131657
|
||
|
|
Space S -0.09148084 0.02543053
|
||
|
|
Space P -0.39204720 0.08675926
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.6%
|
||
|
|
S 8.9% 5.1%
|
||
|
|
P 1.3% 58.9% 15.2%
|
||
|
|
|
||
|
|
Initialization: 3.8%
|
||
|
|
Other: 6.3%
|
||
|
|
|
||
|
|
Total CPU: 1.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00131657 gnorms= 0.02543053 gnormp= 0.08675926 gnorm= 1.11350636
|
||
|
|
ecorri= -0.00347751 ecorrs= -0.09148084 ecorrp= -0.39204720 ecorr= -0.52105746
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222220220 0.9619996
|
||
|
|
22222220202 -0.1926981
|
||
|
|
2222/22\2/\ 0.1013564
|
||
|
|
222222202/\ 0.0986973
|
||
|
|
22222200222 -0.0774039
|
||
|
|
22220222220 -0.0670955
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00131657 -0.00347750 0.51361611
|
||
|
|
Singles 0.02543053 -0.09148082 -0.19575452
|
||
|
|
Pairs 0.08675926 -0.39204719 -0.83891904
|
||
|
|
Total 1.11350636 -0.48700551 -0.52105746
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.98298164
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.18976729
|
||
|
|
One electron energy -369.29758284
|
||
|
|
Two electron energy 129.35472948
|
||
|
|
Virial quotient -1.00185751
|
||
|
|
Correlation energy -0.52105746
|
||
|
|
!RSPT2 STATE 1.1 Energy -169.504039097734
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.70338590 0.00000000 -0.57016432
|
||
|
|
Dipole moment /Debye -1.78782864 0.00000000 -1.44921314
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -169.472001701853
|
||
|
|
|
||
|
|
Correlation energy -0.54452697
|
||
|
|
!RSPT3 STATE 1.1 Energy -169.527508611656
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 35.57 7.33 9.32 8.86 2.71 7.20 0.01
|
||
|
|
REAL TIME * 39.12 SEC
|
||
|
|
DISK USED * 2.02 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Triplet
|
||
|
|
Number of electrons: 24
|
||
|
|
Maximum number of shells: 4
|
||
|
|
Maximum number of spin couplings: 28
|
||
|
|
|
||
|
|
Reference space: 40 conf 56 CSFs
|
||
|
|
N elec internal: 610 conf 1140 CSFs
|
||
|
|
N-1 el internal: 1326 conf 5094 CSFs
|
||
|
|
N-2 el internal: 1281 conf 10606 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 18
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 )
|
||
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
||
|
|
Number of active orbitals: 6 ( 4 2 )
|
||
|
|
Number of external orbitals: 193 ( 118 75 )
|
||
|
|
|
||
|
|
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: 4
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -168.93473741
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-01
|
||
|
|
Number of N-2 electron functions: 121
|
||
|
|
Number of N-1 electron functions: 5094
|
||
|
|
|
||
|
|
Number of internal configurations: 576
|
||
|
|
Number of singly external configurations: 492388
|
||
|
|
Number of doubly external configurations: 1139400
|
||
|
|
Total number of contracted configurations: 1632364
|
||
|
|
Total number of uncontracted configurations: 100006028
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.34D+00 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69436522
|
||
|
|
Zeroth-order valence energy: -8.86213534
|
||
|
|
Zeroth-order total energy: -105.11768630
|
||
|
|
First-order energy: -63.81705111
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 411001 words, CPU-Time: 0.00 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 244717 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 1.03228294 -0.00968488 -168.94442229 -0.00968488 -0.49489948 0.32D-01 0.86D-01 0.13
|
||
|
|
2 1 1 1.11857125 -0.53111496 -169.46585237 -0.52143008 0.00035674 0.29D-03 0.11D-03 0.47
|
||
|
|
3 1 1 1.11891110 -0.53263112 -169.46736853 -0.00151616 -0.00109500 0.82D-05 0.15D-05 0.82
|
||
|
|
4 1 1 1.11906021 -0.53270805 -169.46744547 -0.00007694 0.00001776 0.26D-06 0.71D-07 1.16
|
||
|
|
5 1 1 1.11908166 -0.53271554 -169.46745295 -0.00000749 -0.00002780 0.13D-07 0.20D-08 1.51
|
||
|
|
6 1 1 1.11908407 -0.53271632 -169.46745374 -0.00000078 0.00000060 0.60D-09 0.12D-09 1.85
|
||
|
|
7 1 1 1.11908485 -0.53271654 -169.46745395 -0.00000022 -0.00000099 0.36D-10 0.47D-11 2.20
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.11908485 -0.49699109 -169.43172850
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00250582 0.00098488
|
||
|
|
Space S -0.10652326 0.03263697
|
||
|
|
Space P -0.38796201 0.08546299
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.5%
|
||
|
|
S 7.3% 9.1%
|
||
|
|
P 0.9% 62.7% 10.9%
|
||
|
|
|
||
|
|
Initialization: 3.2%
|
||
|
|
Other: 5.5%
|
||
|
|
|
||
|
|
Total CPU: 2.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00098488 gnorms= 0.03263697 gnormp= 0.08546299 gnorm= 1.11908485
|
||
|
|
ecorri= -0.00250582 ecorrs= -0.10652326 ecorrp= -0.38796201 ecorr= -0.53271654
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/022/ 0.9758115
|
||
|
|
22222/202/2 -0.1411483
|
||
|
|
22222/2022/ -0.0694713
|
||
|
|
222202/222/ -0.0665218
|
||
|
|
2222/2/\2/2 0.0655186
|
||
|
|
2222//2\22/ 0.0653731
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00098488 -0.00250581 0.52734463
|
||
|
|
Singles 0.03263697 -0.10652324 -0.22836103
|
||
|
|
Pairs 0.08546299 -0.38796201 -0.83170015
|
||
|
|
Total 1.11908485 -0.49699106 -0.53271654
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.93473741
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.31949901
|
||
|
|
One electron energy -369.42442189
|
||
|
|
Two electron energy 129.51815368
|
||
|
|
Virial quotient -1.00087382
|
||
|
|
Correlation energy -0.53271654
|
||
|
|
!RSPT2 STATE 1.2 Energy -169.467453953204
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment -0.72271492 0.00000000 -0.53805574
|
||
|
|
Dipole moment /Debye -1.83695811 0.00000000 -1.36760128
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -169.427643503840
|
||
|
|
|
||
|
|
Correlation energy -0.55160377
|
||
|
|
!RSPT3 STATE 1.2 Energy -169.486341180726
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 44.55 8.98 7.33 9.32 8.86 2.71 7.20 0.01
|
||
|
|
REAL TIME * 48.48 SEC
|
||
|
|
DISK USED * 2.02 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -169.486341180726
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-169.48634118 -169.52750861 -169.48753083 -169.52763611 -168.93473741
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|