1163 lines
49 KiB
Plaintext
1163 lines
49 KiB
Plaintext
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Working directory : /state/partition1/1192708/molpro.K4fUXG7TRX/
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Global scratch directory : /state/partition1/1192708/molpro.K4fUXG7TRX/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192708/molpro.K4fUXG7TRX/
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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 S0,2A' calculation (nO, nN, piNO, pi*NO, sigmaNO,
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memory,2000,m
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file,2,nitroso_sa2cas6_avtz_2ap.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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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,24,1,0}
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{RS3,shift=0.3
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state,1,2
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,2
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wf,24,1,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 S0,2A' calculation (nO, nN, piNO, pi*NO
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64 bit serial version DATE: 10-Dec-21 TIME: 22:19:14
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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_2ap.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) = -0.74107010 -0.67429279
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.61245397 -0.49641570
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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) = -168.97626680 -168.80207090
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -168.88916885
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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) = 7.81926057 7.81926057
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 5.58271293 5.58271293
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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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_TRDMX = 0.01499490
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_TRDMY = -0.00000000
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_TRDMZ = -0.01145688
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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: 1.33 SEC, REAL TIME: 2.00 SEC
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SORT2 READ 116123699. AND WROTE 117408681. INTEGRALS IN 2682 RECORDS. CPU TIME: 1.32 SEC, REAL TIME: 1.78 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 * 7.36 7.24 0.01
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REAL TIME * 9.39 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: 2
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Number of CSFs: 57 (113 determinants, 225 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 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: 1779
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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 2 0 -168.88916885 -168.88916885 0.00000000 0.00000000 0.00000000 0.00000000 0.46E-09 1.49
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.10E-10)
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Final energy: -168.88916885
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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 0.99824
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2.1 2.00000 0.00000 2 1 s 0.99897
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3.1 2.00000 0.00000 1 1 s 1.00060
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4.1 2.00000 0.00000 2 2 s 0.37899 3 2 s 0.77588
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5.1 2.00000 0.00000 1 2 s 0.59946 2 2 s 0.40668 3 2 s -0.49699 5 1 s 0.32221
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6.1 2.00000 0.00000 1 2 s -0.43536 1 1 px 0.25788 1 1 pz 0.35283 2 2 s 0.51290
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4 1 s -0.38888 5 1 s -0.46430
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7.1 2.00000 0.00000 1 1 px -0.54273 1 1 pz 0.42001 4 1 s -0.66877 4 3 s 0.36393
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5 1 s 0.52445 5 3 s -0.26126
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8.1 1.00000 0.00000 2 2 s -0.31410 2 1 px -0.59168 3 1 px 0.67791
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9.1 1.00000 0.00000 2 2 s -0.31388 2 1 pz -0.54597 3 1 px -0.28654 3 1 pz -0.58166
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10.1 1.00000 0.00000 2 2 s -0.25504 2 1 pz -0.60259 3 1 pz 0.73498
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11.1 1.00000 0.00000 2 2 s 0.67940 2 4 s 0.51214 2 5 s 0.31045 2 1 px 1.04534
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2 1 pz -0.32438 3 2 s -0.55739 3 4 s -0.56341 3 5 s -0.37090
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3 1 px 1.09532 3 1 pz -0.29785
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1.2 2.00000 0.00000 1 1 py 0.68253 5 1 s 0.83839 5 3 s -0.41144
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2.2 1.00000 0.00000 2 1 py 0.57649 3 1 py 0.69491
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3.2 1.00000 0.00000 2 1 py 0.76950 3 1 py -0.71466
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CI Coefficients of symmetry 1
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=============================
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2220 20 0.96613172 0.06986180
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2200 22 -0.08094908 0.95114739
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2020 22 -0.00842442 -0.26534371
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2220 02 -0.19646430 -0.03902278
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0222 20 -0.07060133 -0.00567267
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0202 22 0.00558171 -0.07024130
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b22a ab -0.06224134 -0.00287492
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a22b ba -0.06224134 -0.00287492
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baba 22 0.00677698 -0.05476445
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abab 22 0.00677698 -0.05476445
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Energy: -168.97626680 -168.80207090
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Results for state 1.1
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=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -168.976266804241
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 168.87248593
|
||
|
|
One electron energy -369.65942313
|
||
|
|
Two electron energy 130.24434207
|
||
|
|
Virial ratio 2.00061455
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment -0.74107010 0.00000000 -0.61245397
|
||
|
|
Dipole moment /Debye -1.88361233 0.00000000 -1.55670272
|
||
|
|
|
||
|
|
Results for state 2.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 2.1 Energy -168.802070903754
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 168.96442341
|
||
|
|
One electron energy -369.60433528
|
||
|
|
Two electron energy 130.36345012
|
||
|
|
Virial ratio 1.99903913
|
||
|
|
|
||
|
|
!MCSCF STATE 2.1 Dipole moment -0.67429279 0.00000000 -0.49641570
|
||
|
|
Dipole moment /Debye -1.71388132 0.00000000 -1.26176286
|
||
|
|
|
||
|
|
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> -0.741070104718 au = -1.883612325056 Debye
|
||
|
|
!MCSCF expec <2.1|DMX|2.1> -0.674292790591 au = -1.713881322386 Debye
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.612453971884 au = -1.556702723030 Debye
|
||
|
|
!MCSCF expec <2.1|DMZ|2.1> -0.496415703325 au = -1.261762863165 Debye
|
||
|
|
|
||
|
|
Transition values: (only non-zero values with the ground state are shown)
|
||
|
|
|
||
|
|
!MCSCF trans <1.1|DMX|2.1> 0.014994897432 au = 0.038113227663 Debye
|
||
|
|
|
||
|
|
!MCSCF trans <1.1|DMZ|2.1> -0.011456878788 au = -0.029120481253 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -20.62852 3 1 s 0.99824
|
||
|
|
2.1 2.00000 -15.62142 2 1 s 0.99897
|
||
|
|
3.1 2.00000 -11.28726 1 1 s 1.00060
|
||
|
|
4.1 2.00000 -1.27944 2 2 s 0.37899 3 2 s 0.77588
|
||
|
|
5.1 2.00000 -1.05876 1 2 s 0.59946 2 2 s 0.40668 3 2 s -0.49699 5 1 s 0.32221
|
||
|
|
6.1 2.00000 -0.80257 1 2 s -0.43536 1 1 px 0.25788 1 1 pz 0.35283 2 2 s 0.51290
|
||
|
|
4 1 s -0.38888 5 1 s -0.46430
|
||
|
|
7.1 2.00000 -0.60941 1 1 px -0.54273 1 1 pz 0.42001 4 1 s -0.66877 4 3 s 0.36393
|
||
|
|
5 1 s 0.52445 5 3 s -0.26126
|
||
|
|
8.1 1.97564 -0.91785 2 2 s -0.33705 2 1 px -0.58121 3 1 px 0.65449 3 1 pz -0.25858
|
||
|
|
9.1 1.92169 -0.59464 2 2 s -0.28611 2 1 pz -0.53504 3 1 px -0.34396 3 1 pz -0.57399
|
||
|
|
10.1 1.07648 -0.20000 2 2 s -0.26271 2 1 pz -0.60983 3 1 pz 0.72715
|
||
|
|
11.1 0.02665 0.84062 2 2 s 0.67774 2 4 s 0.51089 2 5 s 0.30961 2 1 px 1.04667
|
||
|
|
2 1 pz -0.32871 3 2 s -0.55683 3 4 s -0.56329 3 5 s -0.37054
|
||
|
|
3 1 px 1.09406 3 1 pz -0.29601
|
||
|
|
1.2 2.00000 -0.60146 1 1 py 0.68253 5 1 s 0.83839 5 3 s -0.41144
|
||
|
|
2.2 1.94815 -0.60174 2 1 py 0.52611 3 1 py 0.73919
|
||
|
|
3.2 1.05140 -0.10270 2 1 py 0.80479 3 1 py -0.66877
|
||
|
|
|
||
|
|
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 0.96088073 0.06943195
|
||
|
|
2200 22 -0.08127289 0.95085830
|
||
|
|
2020 22 -0.00814370 -0.26102474
|
||
|
|
2220 02 -0.19132426 -0.03868449
|
||
|
|
2220 ba -0.07742545 -0.00632205
|
||
|
|
2220 ab 0.07742545 0.00632205
|
||
|
|
0202 22 0.00546001 -0.06806098
|
||
|
|
0222 20 -0.06798155 -0.00543942
|
||
|
|
b22a ab -0.06012314 -0.00295360
|
||
|
|
a22b ba -0.06012314 -0.00295360
|
||
|
|
abab 22 0.00652517 -0.05220498
|
||
|
|
baba 22 0.00652517 -0.05220498
|
||
|
|
|
||
|
|
Energy: -168.97626680 -168.80207090
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 2.69 7.24 0.01
|
||
|
|
REAL TIME * 12.32 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: 0.97 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 -168.97626680
|
||
|
|
|
||
|
|
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= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69445537
|
||
|
|
Zeroth-order valence energy: -13.66788946
|
||
|
|
Zeroth-order total energy: -109.92353058
|
||
|
|
First-order energy: -59.05273623
|
||
|
|
|
||
|
|
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 1.02808516 -0.00842555 -168.98469235 -0.00842555 -0.49059440 0.28D-01 0.87D-01 1.62
|
||
|
|
2 1 1 1.11613748 -0.52762565 -169.50389246 -0.51920010 0.00037388 0.25D-03 0.12D-03 1.86
|
||
|
|
3 1 1 1.11675823 -0.52917904 -169.50544584 -0.00155339 -0.00112038 0.86D-05 0.14D-05 2.10
|
||
|
|
4 1 1 1.11686477 -0.52924415 -169.50551095 -0.00006511 0.00001674 0.29D-06 0.73D-07 2.34
|
||
|
|
5 1 1 1.11688781 -0.52925221 -169.50551902 -0.00000807 -0.00002938 0.15D-07 0.22D-08 2.59
|
||
|
|
6 1 1 1.11688972 -0.52925285 -169.50551966 -0.00000064 0.00000051 0.81D-09 0.13D-09 2.84
|
||
|
|
7 1 1 1.11689060 -0.52925310 -169.50551991 -0.00000025 -0.00000109 0.53D-10 0.57D-11 3.08
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.11689060 -0.49418592 -169.47045272
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00349705 0.00137265
|
||
|
|
Space S -0.09647884 0.02825144
|
||
|
|
Space P -0.39421003 0.08726651
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.3%
|
||
|
|
S 4.2% 2.9%
|
||
|
|
P 0.6% 29.2% 8.4%
|
||
|
|
|
||
|
|
Initialization: 51.0%
|
||
|
|
Other: 3.2%
|
||
|
|
|
||
|
|
Total CPU: 3.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00137265 gnorms= 0.02825144 gnormp= 0.08726651 gnorm= 1.11689060
|
||
|
|
ecorri= -0.00349705 ecorrs= -0.09647884 ecorrp= -0.39421003 ecorr= -0.52925310
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222220220 0.9608807
|
||
|
|
22222220202 -0.1913245
|
||
|
|
222222202/\ 0.1094959
|
||
|
|
2222/22\2/\ 0.1001556
|
||
|
|
22222200222 -0.0812737
|
||
|
|
22220222220 -0.0679816
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00137265 -0.00349705 0.52176267
|
||
|
|
Singles 0.02825144 -0.09647882 -0.20664984
|
||
|
|
Pairs 0.08726651 -0.39421002 -0.84436593
|
||
|
|
Total 1.11689060 -0.49418588 -0.52925310
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.97626680
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.20051251
|
||
|
|
One electron energy -369.33099383
|
||
|
|
Two electron energy 129.38665966
|
||
|
|
Virial quotient -1.00180264
|
||
|
|
Correlation energy -0.52925310
|
||
|
|
!RSPT2 STATE 1.1 Energy -169.505519905144
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.71717332 0.00000000 -0.59003214
|
||
|
|
Dipole moment /Debye -1.82287277 0.00000000 -1.49971211
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -169.469005359872
|
||
|
|
|
||
|
|
Correlation energy -0.55033509
|
||
|
|
!RSPT3 STATE 1.1 Energy -169.526601891711
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 18.87 8.82 2.69 7.24 0.01
|
||
|
|
REAL TIME * 21.67 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: 2
|
||
|
|
Number of reference states: 1 Roots: 2
|
||
|
|
|
||
|
|
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
|
||
|
|
2 -168.80207090
|
||
|
|
1 -168.97626680
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.10D-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= 0.34D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69445537
|
||
|
|
Zeroth-order valence energy: -13.35040699
|
||
|
|
Zeroth-order total energy: -109.60604810
|
||
|
|
First-order energy: -59.19602281
|
||
|
|
|
||
|
|
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 2 1.02975508 -0.00892653 -168.81099743 -0.00892653 -0.49166129 0.30D-01 0.86D-01 0.14
|
||
|
|
2 1 2 1.11762603 -0.53010817 -169.33217907 -0.52118164 0.00009141 0.30D-03 0.14D-03 0.38
|
||
|
|
3 1 2 1.11829391 -0.53186865 -169.33393956 -0.00176049 -0.00124360 0.10D-04 0.17D-05 0.63
|
||
|
|
4 1 2 1.11844212 -0.53195117 -169.33402207 -0.00008252 0.00001798 0.35D-06 0.90D-07 0.87
|
||
|
|
5 1 2 1.11846881 -0.53196056 -169.33403146 -0.00000939 -0.00003325 0.19D-07 0.26D-08 1.11
|
||
|
|
6 1 2 1.11847155 -0.53196146 -169.33403236 -0.00000090 0.00000072 0.10D-08 0.16D-09 1.35
|
||
|
|
7 1 2 1.11847259 -0.53196175 -169.33403265 -0.00000029 -0.00000125 0.68D-10 0.69D-11 1.59
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 2 1.11847259 -0.49641997 -169.29849087
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00453829 0.00192956
|
||
|
|
Space S -0.10065414 0.03033462
|
||
|
|
Space P -0.39122755 0.08620841
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.9%
|
||
|
|
S 8.8% 3.8%
|
||
|
|
P 1.3% 57.2% 17.0%
|
||
|
|
|
||
|
|
Initialization: 4.4%
|
||
|
|
Other: 5.7%
|
||
|
|
|
||
|
|
Total CPU: 1.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00192956 gnorms= 0.03033462 gnormp= 0.08620841 gnorm= 1.11847259
|
||
|
|
ecorri= -0.00453829 ecorrs= -0.10065414 ecorrp= -0.39122755 ecorr= -0.53196175
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222200222 0.9508583
|
||
|
|
22222020222 -0.2610243
|
||
|
|
22222220220 0.0694320
|
||
|
|
22220202222 -0.0680608
|
||
|
|
2222//\\222 0.0664617
|
||
|
|
2222/\/\222 -0.0660385
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00192956 -0.00453828 0.52223530
|
||
|
|
Singles 0.03033462 -0.10065412 -0.21572116
|
||
|
|
Pairs 0.08620841 -0.39122754 -0.83847589
|
||
|
|
Total 1.11847259 -0.49641994 -0.53196175
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.80207090
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.29504335
|
||
|
|
One electron energy -369.26450578
|
||
|
|
Two electron energy 129.49165886
|
||
|
|
Virial quotient -1.00023030
|
||
|
|
Correlation energy -0.53196175
|
||
|
|
!RSPT2 STATE 2.1 Energy -169.334032650286
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 2.1 Dipole moment -0.67351246 0.00000000 -0.51486080
|
||
|
|
Dipole moment /Debye -1.71189791 0.00000000 -1.30864563
|
||
|
|
|
||
|
|
!RSPT expec <2.1|H|2.1> -169.295225456230
|
||
|
|
|
||
|
|
Correlation energy -0.55157988
|
||
|
|
!RSPT3 STATE 2.1 Energy -169.353650787887
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 26.23 7.36 8.82 2.69 7.24 0.01
|
||
|
|
REAL TIME * 29.39 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 -168.97626680
|
||
|
|
|
||
|
|
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= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69445537
|
||
|
|
Zeroth-order valence energy: -9.23592135
|
||
|
|
Zeroth-order total energy: -105.49156247
|
||
|
|
First-order energy: -63.48470434
|
||
|
|
|
||
|
|
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 1.02675782 -0.00802735 -168.98429415 -0.00802735 -0.48852704 0.27D-01 0.87D-01 0.12
|
||
|
|
2 1 1 1.11449802 -0.52510972 -169.50137653 -0.51708238 0.00030291 0.23D-03 0.12D-03 0.36
|
||
|
|
3 1 1 1.11508765 -0.52660975 -169.50287656 -0.00150003 -0.00108126 0.76D-05 0.13D-05 0.61
|
||
|
|
4 1 1 1.11519256 -0.52667255 -169.50293935 -0.00006279 0.00001337 0.24D-06 0.68D-07 0.86
|
||
|
|
5 1 1 1.11521392 -0.52668001 -169.50294681 -0.00000746 -0.00002763 0.12D-07 0.20D-08 1.10
|
||
|
|
6 1 1 1.11521580 -0.52668063 -169.50294744 -0.00000062 0.00000034 0.56D-09 0.11D-09 1.35
|
||
|
|
7 1 1 1.11521657 -0.52668085 -169.50294765 -0.00000022 -0.00000099 0.33D-10 0.49D-11 1.59
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.11521657 -0.49211588 -169.46838268
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00342728 0.00131051
|
||
|
|
Space S -0.09512362 0.02701099
|
||
|
|
Space P -0.39356498 0.08689507
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.6%
|
||
|
|
S 8.8% 4.4%
|
||
|
|
P 1.3% 58.5% 17.0%
|
||
|
|
|
||
|
|
Initialization: 4.4%
|
||
|
|
Other: 5.0%
|
||
|
|
|
||
|
|
Total CPU: 1.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00131051 gnorms= 0.02701099 gnormp= 0.08689507 gnorm= 1.11521657
|
||
|
|
ecorri= -0.00342728 ecorrs= -0.09512362 ecorrp= -0.39356498 ecorr= -0.52668085
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222220220 0.9608807
|
||
|
|
22222220202 -0.1913245
|
||
|
|
222222202/\ 0.1094959
|
||
|
|
2222/22\2/\ 0.1001556
|
||
|
|
22222200222 -0.0812737
|
||
|
|
22220222220 -0.0679816
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00131051 -0.00342727 0.51934480
|
||
|
|
Singles 0.02701099 -0.09512360 -0.20360970
|
||
|
|
Pairs 0.08689507 -0.39356496 -0.84241595
|
||
|
|
Total 1.11521657 -0.49211584 -0.52668085
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.97626680
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.20372063
|
||
|
|
One electron energy -369.34086444
|
||
|
|
Two electron energy 129.39910253
|
||
|
|
Virial quotient -1.00176844
|
||
|
|
Correlation energy -0.52668085
|
||
|
|
!RSPT2 STATE 1.1 Energy -169.502947650915
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.72199609 0.00000000 -0.59200873
|
||
|
|
Dipole moment /Debye -1.83513101 0.00000000 -1.50473610
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -169.469434908848
|
||
|
|
|
||
|
|
Correlation energy -0.54998927
|
||
|
|
!RSPT3 STATE 1.1 Energy -169.526256069240
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 33.60 7.36 7.36 8.82 2.69 7.24 0.01
|
||
|
|
REAL TIME * 37.11 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: 2
|
||
|
|
Number of reference states: 1 Roots: 2
|
||
|
|
|
||
|
|
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
|
||
|
|
2 -168.80207090
|
||
|
|
1 -168.97626680
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.10D-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= 0.34D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69445537
|
||
|
|
Zeroth-order valence energy: -8.94032180
|
||
|
|
Zeroth-order total energy: -105.19596291
|
||
|
|
First-order energy: -63.60610800
|
||
|
|
|
||
|
|
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 2 1.02817931 -0.00845379 -168.81052470 -0.00845379 -0.48908954 0.28D-01 0.86D-01 0.14
|
||
|
|
2 1 2 1.11551190 -0.52687402 -169.32894492 -0.51842023 0.00006417 0.27D-03 0.14D-03 0.38
|
||
|
|
3 1 2 1.11616088 -0.52857138 -169.33064228 -0.00169736 -0.00119812 0.90D-05 0.16D-05 0.62
|
||
|
|
4 1 2 1.11630103 -0.52864923 -169.33072013 -0.00007785 0.00001642 0.29D-06 0.83D-07 0.86
|
||
|
|
5 1 2 1.11632588 -0.52865794 -169.33072884 -0.00000871 -0.00003127 0.15D-07 0.24D-08 1.10
|
||
|
|
6 1 2 1.11632838 -0.52865876 -169.33072967 -0.00000082 0.00000062 0.75D-09 0.14D-09 1.35
|
||
|
|
7 1 2 1.11632931 -0.52865902 -169.33072992 -0.00000026 -0.00000114 0.47D-10 0.58D-11 1.59
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 2 1.11632931 -0.49376023 -169.29583113
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00441014 0.00180449
|
||
|
|
Space S -0.09893113 0.02877601
|
||
|
|
Space P -0.39041896 0.08574881
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.9%
|
||
|
|
S 8.2% 5.7%
|
||
|
|
P 1.3% 56.6% 15.7%
|
||
|
|
|
||
|
|
Initialization: 4.4%
|
||
|
|
Other: 6.3%
|
||
|
|
|
||
|
|
Total CPU: 1.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00180449 gnorms= 0.02877601 gnormp= 0.08574881 gnorm= 1.11632931
|
||
|
|
ecorri= -0.00441014 ecorrs= -0.09893113 ecorrp= -0.39041896 ecorr= -0.52865902
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222200222 0.9508583
|
||
|
|
22222020222 -0.2610243
|
||
|
|
22222220220 0.0694320
|
||
|
|
22220202222 -0.0680608
|
||
|
|
2222//\\222 0.0664617
|
||
|
|
2222/\/\222 -0.0660385
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00180449 -0.00441013 0.51921530
|
||
|
|
Singles 0.02877601 -0.09893110 -0.21184706
|
||
|
|
Pairs 0.08574881 -0.39041896 -0.83602726
|
||
|
|
Total 1.11632931 -0.49376019 -0.52865902
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.80207090
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.29495032
|
||
|
|
One electron energy -369.27277695
|
||
|
|
Two electron energy 129.50323277
|
||
|
|
Virial quotient -1.00021134
|
||
|
|
Correlation energy -0.52865902
|
||
|
|
!RSPT2 STATE 2.1 Energy -169.330729921678
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 2.1 Dipole moment -0.67423991 0.00000000 -0.51227752
|
||
|
|
Dipole moment /Debye -1.71374692 0.00000000 -1.30207957
|
||
|
|
|
||
|
|
!RSPT expec <2.1|H|2.1> -169.295891161584
|
||
|
|
|
||
|
|
Correlation energy -0.55126606
|
||
|
|
!RSPT3 STATE 2.1 Energy -169.353336962030
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 40.96 7.37 7.36 7.36 8.82 2.69 7.24 0.01
|
||
|
|
REAL TIME * 44.84 SEC
|
||
|
|
DISK USED * 2.02 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -169.353336962030
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-169.35333696 -169.52625607 -169.35365079 -169.52660189 -168.80207090
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|