1189 lines
49 KiB
Plaintext
1189 lines
49 KiB
Plaintext
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Working directory : /state/partition1/1192710/molpro.3GP1ABf4ul/
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Global scratch directory : /state/partition1/1192710/molpro.3GP1ABf4ul/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192710/molpro.3GP1ABf4ul/
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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 S0,1A" calculation (nO, nN, piNO, pi*NO, sigmaNO,
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memory,2000,m
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file,2,nitroso_sa2cas6_avtz_1as.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,24,2,0
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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,24,2,0}
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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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wf,24,2,0}
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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 S0,1A" calculation (nO, nN, piNO, pi*NO
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64 bit serial version DATE: 10-Dec-21 TIME: 22:25:45
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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_1as.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) = -0.70189596 -0.67778440
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.57393431 -0.58637364
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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) = -168.98247603 -168.90469429
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -168.94358516
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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) = 7.86858265 7.86858265
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 5.56341472 5.56341472
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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 = -0.00000000
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_TRDMY = 0.12571420
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_TRDMZ = -0.00000000
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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 * 0.13 0.02
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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: 1.32 SEC, REAL TIME: 2.02 SEC
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SORT2 READ 116123699. AND WROTE 117408681. INTEGRALS IN 2682 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 1.81 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 * 7.37 7.23 0.02
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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: 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=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 48 (112 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
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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: 1778
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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 4 4 0 -168.94358516 -168.94358516 0.00000000 0.00000000 0.00000000 0.00000000 0.23E-09 1.50
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.15E-10)
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Final energy: -168.94358516
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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 0.38291 3 2 s 0.77457
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5.1 2.00000 0.00000 1 2 s 0.58655 2 2 s 0.42644 3 2 s -0.50254 5 1 s 0.31582
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6.1 2.00000 0.00000 1 2 s -0.44408 1 1 px 0.26269 1 1 pz 0.34458 2 2 s 0.51202
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4 1 s -0.38430 5 1 s -0.47700
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7.1 2.00000 0.00000 1 1 px -0.53025 1 1 pz 0.42705 4 1 s -0.67668 4 3 s 0.36279
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5 1 s 0.51931 5 3 s -0.26307
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8.1 1.00000 0.00000 2 2 s -0.46021 2 1 px -0.28079 2 1 pz -0.49795 3 1 pz -0.49812
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9.1 1.00000 0.00000 2 1 px -0.53233 2 1 pz 0.40346 3 1 px 0.70186
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10.1 1.00000 0.00000 2 1 pz -0.48771 3 1 pz 0.81400
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11.1 1.00000 0.00000 1 4 s -0.25342 2 2 s 0.67471 2 4 s 0.54002 2 5 s 0.32320
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2 1 px 1.04850 2 1 pz -0.35552 3 2 s -0.55625 3 4 s -0.57956
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3 5 s -0.38071 3 1 px 1.08563 3 1 pz -0.33592
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1.2 2.00000 0.00000 1 1 py 0.67597 5 1 s 0.83986 5 3 s -0.41601
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2.2 1.00000 0.00000 2 1 py 0.53914 3 1 py 0.71845
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3.2 1.00000 0.00000 2 1 py 0.84208 3 1 py -0.70392
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CI Coefficients of symmetry 1
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=============================
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2220 20 0.96377178
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2220 02 -0.19627065
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2200 22 -0.06457619
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2022 20 -0.06182344
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2b2a ab -0.05815139
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2a2b ba -0.05815139
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2220 ab 0.05697196
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2220 ba -0.05697196
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Energy: -168.98247603
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CI Coefficients of symmetry 2
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=============================
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22a0 2b 0.68499482
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22b0 2a -0.68499482
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b220 a2 0.10970501
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a220 b2 -0.10970501
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2b20 a2 -0.06997898
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2a20 b2 0.06997898
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22a0 b2 0.06237629
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22b0 a2 -0.06237629
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Energy: -168.90469429
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -168.982476031400
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Nuclear energy 70.43881426
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Kinetic energy 168.80149146
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One electron energy -369.54646896
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Two electron energy 130.12517867
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Virial ratio 2.00107217
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!MCSCF STATE 1.1 Dipole moment -0.70189596 0.00000000 -0.57393431
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Dipole moment /Debye -1.78404159 0.00000000 -1.45879551
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -168.904694292509
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Nuclear energy 70.43881426
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Kinetic energy 169.03805749
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One electron energy -369.71711626
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Two electron energy 130.37360770
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Virial ratio 1.99921105
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!MCSCF STATE 1.2 Dipole moment -0.67778440 0.00000000 -0.58637364
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Dipole moment /Debye -1.72275610 0.00000000 -1.49041314
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMX|1.1> -0.701895964513 au = -1.784041592351 Debye
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!MCSCF expec <1.2|DMX|1.2> -0.677784395717 au = -1.722756097400 Debye
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!MCSCF expec <1.1|DMZ|1.1> -0.573934309785 au = -1.458795507740 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.586373643851 au = -1.490413141233 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMY|1.2> 0.125714204332 au = 0.319533635492 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -20.62904 3 1 s 0.99823
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2.1 2.00000 -15.63878 2 1 s 0.99902
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3.1 2.00000 -11.27419 1 1 s 1.00055
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4.1 2.00000 -1.28093 2 2 s 0.38291 3 2 s 0.77457
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5.1 2.00000 -1.06227 1 2 s 0.58655 2 2 s 0.42644 3 2 s -0.50254 5 1 s 0.31582
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6.1 2.00000 -0.80469 1 2 s -0.44408 1 1 px 0.26269 1 1 pz 0.34458 2 2 s 0.51202
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4 1 s -0.38430 5 1 s -0.47700
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7.1 2.00000 -0.60329 1 1 px -0.53025 1 1 pz 0.42705 4 1 s -0.67668 4 3 s 0.36279
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5 1 s 0.51931 5 3 s -0.26307
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8.1 1.97575 -0.92749 2 2 s -0.34418 2 1 px -0.58315 3 1 px 0.64926 3 1 pz -0.27043
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9.1 1.96837 -0.62621 2 2 s -0.27337 2 1 pz -0.56783 3 1 px -0.34424 3 1 pz -0.55346
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10.1 1.52380 -0.29799 2 1 pz -0.57084 3 1 pz 0.73814
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11.1 0.02730 0.83740 1 4 s -0.25307 2 2 s 0.67528 2 4 s 0.53978 2 5 s 0.32312
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2 1 px 1.04944 2 1 pz -0.35540 3 2 s -0.55605 3 4 s -0.57975
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3 5 s -0.38072 3 1 px 1.08447 3 1 pz -0.33595
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1.2 2.00000 -0.59908 1 1 py 0.67597 5 1 s 0.83986 5 3 s -0.41601
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2.2 1.92504 -0.58375 2 1 py 0.51673 3 1 py 0.73678
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3.2 0.57974 0.00449 2 1 py 0.85602 3 1 py -0.68472
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Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
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Reoptimze the CI vectors with pseudo canonical orbitals
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CI Coefficients of symmetry 1
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=============================
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2220 20 0.95990255
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2220 02 -0.19245407
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2220 ab 0.08765275
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2220 ba -0.08765275
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2200 22 -0.06850476
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0222 20 -0.06793576
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a22b ba -0.06084362
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b22a ab -0.06084362
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Energy: -168.98247603
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CI Coefficients of symmetry 2
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=============================
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22b0 2a -0.68069430
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22a0 2b 0.68069430
|
|
2a20 b2 -0.13328342
|
|
2b20 a2 0.13328342
|
|
2a20 2b -0.08780579
|
|
2b20 2a 0.08780579
|
|
|
|
Energy: -168.90469429
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 10.07 2.69 7.23 0.02
|
|
REAL TIME * 12.35 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 -168.98247603
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-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= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69475208
|
|
Zeroth-order valence energy: -13.73511047
|
|
Zeroth-order total energy: -109.99104828
|
|
First-order energy: -58.99142775
|
|
|
|
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 1.02599758 -0.00779927 -168.99027530 -0.00779927 -0.48493964 0.26D-01 0.87D-01 1.62
|
|
2 1 1 1.11418120 -0.52208056 -169.50455659 -0.51428129 0.00014555 0.24D-03 0.12D-03 1.87
|
|
3 1 1 1.11491494 -0.52364009 -169.50611612 -0.00155953 -0.00109045 0.81D-05 0.14D-05 2.12
|
|
4 1 1 1.11502085 -0.52370420 -169.50618023 -0.00006410 0.00000933 0.27D-06 0.69D-07 2.36
|
|
5 1 1 1.11504360 -0.52371217 -169.50618820 -0.00000797 -0.00002808 0.14D-07 0.21D-08 2.61
|
|
6 1 1 1.11504579 -0.52371289 -169.50618892 -0.00000072 0.00000021 0.72D-09 0.12D-09 2.86
|
|
7 1 1 1.11504664 -0.52371313 -169.50618916 -0.00000024 -0.00000103 0.46D-10 0.55D-11 3.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.11504664 -0.48919913 -169.47167517
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00366478 0.00144212
|
|
Space S -0.09247510 0.02633832
|
|
Space P -0.39305925 0.08726620
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.3%
|
|
S 4.8% 2.6%
|
|
P 0.6% 29.6% 9.0%
|
|
|
|
Initialization: 50.5%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 3.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00144212 gnorms= 0.02633832 gnormp= 0.08726620 gnorm= 1.11504664
|
|
ecorri= -0.00366478 ecorrs= -0.09247510 ecorrp= -0.39305925 ecorr= -0.52371313
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222220220 0.9599026
|
|
22222220202 -0.1924540
|
|
222222202/\ 0.1239594
|
|
2222/22\2/\ 0.1007550
|
|
22222200222 -0.0685047
|
|
22220222220 -0.0679357
|
|
|
|
|
|
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 0.00144212 -0.00366477 0.51586640
|
|
Singles 0.02633832 -0.09247507 -0.19799878
|
|
Pairs 0.08726620 -0.39305924 -0.84158074
|
|
Total 1.11504664 -0.48919908 -0.52371313
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.98247603
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 169.19315395
|
|
One electron energy -369.29648360
|
|
Two electron energy 129.35148018
|
|
Virial quotient -1.00185016
|
|
Correlation energy -0.52371313
|
|
!RSPT2 STATE 1.1 Energy -169.506189157410
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.69497537 0.00000000 -0.57336137
|
|
Dipole moment /Debye -1.76645119 0.00000000 -1.45733924
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.471301381363
|
|
|
|
Correlation energy -0.54506309
|
|
!RSPT3 STATE 1.1 Energy -169.527539120169
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 18.95 8.88 2.69 7.23 0.02
|
|
REAL TIME * 21.71 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 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 40 conf 48 CSFs
|
|
N elec internal: 655 conf 920 CSFs
|
|
N-1 el internal: 1326 conf 3210 CSFs
|
|
N-2 el internal: 1281 conf 5888 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 -168.90469429
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.14D-01
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 3210
|
|
|
|
Number of internal configurations: 436
|
|
Number of singly external configurations: 309292
|
|
Number of doubly external configurations: 1139400
|
|
Total number of contracted configurations: 1449128
|
|
Total number of uncontracted configurations: 55620944
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69475208
|
|
Zeroth-order valence energy: -13.11200912
|
|
Zeroth-order total energy: -109.36794694
|
|
First-order energy: -59.53674735
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 391316 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238203 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 1.03590461 -0.01077138 -168.91546568 -0.01077138 -0.50291277 0.36D-01 0.88D-01 0.11
|
|
2 1 1 1.12456299 -0.54075620 -169.44545049 -0.52998482 0.00006964 0.39D-03 0.14D-03 0.35
|
|
3 1 1 1.12512532 -0.54258356 -169.44727786 -0.00182736 -0.00129891 0.12D-04 0.20D-05 0.60
|
|
4 1 1 1.12532656 -0.54268695 -169.44738124 -0.00010339 0.00001138 0.48D-06 0.10D-06 0.85
|
|
5 1 1 1.12535763 -0.54269793 -169.44739222 -0.00001098 -0.00003665 0.26D-07 0.33D-08 1.10
|
|
6 1 1 1.12536198 -0.54269933 -169.44739363 -0.00000140 0.00000035 0.15D-08 0.21D-09 1.34
|
|
7 1 1 1.12536330 -0.54269971 -169.44739400 -0.00000037 -0.00000146 0.10D-09 0.91D-11 1.59
|
|
8 1 1 1.12536346 -0.54269975 -169.44739404 -0.00000004 0.00000001 0.77D-11 0.65D-12 1.83
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12536346 -0.50509071 -169.40978500
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00201386 0.00077342
|
|
Space S -0.11004142 0.03658409
|
|
Space P -0.39303543 0.08800595
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 8.7% 6.0%
|
|
P 0.5% 58.5% 15.8%
|
|
|
|
Initialization: 3.3%
|
|
Other: 6.0%
|
|
|
|
Total CPU: 1.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00077342 gnorms= 0.03658409 gnormp= 0.08800595 gnorm= 1.12536346
|
|
ecorri= -0.00201386 ecorrs= -0.11004142 ecorrp= -0.39303543 ecorr= -0.54269975
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/022\ 0.9626471
|
|
22222/202\2 -0.1884912
|
|
22222/2022\ -0.1241762
|
|
2222/2/\2\2 0.0708226
|
|
222202/222\ -0.0686334
|
|
2222//2\22\ 0.0506395
|
|
2222/\2/22\ 0.0505429
|
|
|
|
|
|
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 0.00077342 -0.00201385 0.53837204
|
|
Singles 0.03658409 -0.11004136 -0.23647014
|
|
Pairs 0.08800595 -0.39303541 -0.84460166
|
|
Total 1.12536346 -0.50509062 -0.54269975
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.90469429
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 169.33226801
|
|
One electron energy -369.32701517
|
|
Two electron energy 129.44080687
|
|
Virial quotient -1.00067988
|
|
Correlation energy -0.54269975
|
|
!RSPT2 STATE 1.2 Energy -169.447394042702
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.67182513 0.00000000 -0.59119825
|
|
Dipole moment /Debye -1.70760916 0.00000000 -1.50267605
|
|
|
|
!RSPT expec <1.2|H|1.2> -169.395917190916
|
|
|
|
Correlation energy -0.55280430
|
|
!RSPT3 STATE 1.2 Energy -169.457498597233
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 26.52 7.58 8.88 2.69 7.23 0.02
|
|
REAL TIME * 29.66 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 -168.98247603
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-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= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69475208
|
|
Zeroth-order valence energy: -9.30338349
|
|
Zeroth-order total energy: -105.55932131
|
|
First-order energy: -63.42315472
|
|
|
|
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 1.02506165 -0.00751850 -168.98999453 -0.00751850 -0.48321836 0.25D-01 0.87D-01 0.11
|
|
2 1 1 1.11290264 -0.51998236 -169.50245839 -0.51246386 0.00009216 0.22D-03 0.11D-03 0.36
|
|
3 1 1 1.11360657 -0.52149578 -169.50397181 -0.00151342 -0.00105817 0.73D-05 0.14D-05 0.60
|
|
4 1 1 1.11371059 -0.52155784 -169.50403387 -0.00006206 0.00000704 0.23D-06 0.65D-07 0.85
|
|
5 1 1 1.11373196 -0.52156528 -169.50404131 -0.00000744 -0.00002667 0.11D-07 0.20D-08 1.09
|
|
6 1 1 1.11373410 -0.52156598 -169.50404201 -0.00000070 0.00000009 0.53D-09 0.11D-09 1.34
|
|
7 1 1 1.11373486 -0.52156619 -169.50404222 -0.00000021 -0.00000095 0.31D-10 0.49D-11 1.59
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.11373486 -0.48744573 -169.46992176
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00359160 0.00137716
|
|
Space S -0.09143663 0.02546229
|
|
Space P -0.39241750 0.08689541
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 8.2% 5.0%
|
|
P 1.3% 59.1% 16.4%
|
|
|
|
Initialization: 3.8%
|
|
Other: 5.0%
|
|
|
|
Total CPU: 1.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00137716 gnorms= 0.02546229 gnormp= 0.08689541 gnorm= 1.11373486
|
|
ecorri= -0.00359160 ecorrs= -0.09143663 ecorrp= -0.39241750 ecorr= -0.52156619
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222220220 0.9599026
|
|
22222220202 -0.1924540
|
|
222222202/\ 0.1239594
|
|
2222/22\2/\ 0.1007550
|
|
22222200222 -0.0685047
|
|
22220222220 -0.0679357
|
|
|
|
|
|
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 0.00137716 -0.00359160 0.51388012
|
|
Singles 0.02546229 -0.09143659 -0.19567407
|
|
Pairs 0.08689541 -0.39241748 -0.83977224
|
|
Total 1.11373486 -0.48744568 -0.52156619
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.98247603
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 169.18541524
|
|
One electron energy -369.28937661
|
|
Two electron energy 129.34652013
|
|
Virial quotient -1.00188330
|
|
Correlation energy -0.52156619
|
|
!RSPT2 STATE 1.1 Energy -169.504042219903
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.69548847 0.00000000 -0.57147648
|
|
Dipole moment /Debye -1.76775536 0.00000000 -1.45254833
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.471765473696
|
|
|
|
Correlation energy -0.54493873
|
|
!RSPT3 STATE 1.1 Energy -169.527414764531
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 33.87 7.35 7.58 8.88 2.69 7.23 0.02
|
|
REAL TIME * 37.40 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 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 40 conf 48 CSFs
|
|
N elec internal: 655 conf 920 CSFs
|
|
N-1 el internal: 1326 conf 3210 CSFs
|
|
N-2 el internal: 1281 conf 5888 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 -168.90469429
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.14D-01
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 3210
|
|
|
|
Number of internal configurations: 436
|
|
Number of singly external configurations: 309292
|
|
Number of doubly external configurations: 1139400
|
|
Total number of contracted configurations: 1449128
|
|
Total number of uncontracted configurations: 55620944
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.35D+00 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69475208
|
|
Zeroth-order valence energy: -8.89955256
|
|
Zeroth-order total energy: -105.15549038
|
|
First-order energy: -63.74920391
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 391316 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238203 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 1.03077436 -0.00923231 -168.91392660 -0.00923231 -0.49423327 0.31D-01 0.86D-01 0.11
|
|
2 1 1 1.11748248 -0.53003760 -169.43473189 -0.52080529 0.00005110 0.29D-03 0.12D-03 0.36
|
|
3 1 1 1.11795887 -0.53166617 -169.43636046 -0.00162857 -0.00116681 0.91D-05 0.16D-05 0.60
|
|
4 1 1 1.11812121 -0.53175095 -169.43644524 -0.00008478 0.00001061 0.30D-06 0.81D-07 0.85
|
|
5 1 1 1.11814608 -0.53175964 -169.43645394 -0.00000869 -0.00003093 0.15D-07 0.24D-08 1.10
|
|
6 1 1 1.11814906 -0.53176061 -169.43645490 -0.00000096 0.00000032 0.75D-09 0.14D-09 1.35
|
|
7 1 1 1.11815000 -0.53176087 -169.43645516 -0.00000026 -0.00000114 0.47D-10 0.59D-11 1.60
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.11815000 -0.49631587 -169.40101016
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00192182 0.00067627
|
|
Space S -0.10456315 0.03138242
|
|
Space P -0.38983090 0.08609131
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.6%
|
|
S 9.4% 5.0%
|
|
P 0.6% 58.1% 17.5%
|
|
|
|
Initialization: 4.4%
|
|
Other: 4.4%
|
|
|
|
Total CPU: 1.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00067627 gnorms= 0.03138242 gnormp= 0.08609131 gnorm= 1.11815000
|
|
ecorri= -0.00192182 ecorrs= -0.10456315 ecorrp= -0.38983090 ecorr= -0.53176087
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/022\ 0.9626471
|
|
22222/202\2 -0.1884912
|
|
22222/2022\ -0.1241762
|
|
2222/2/\2\2 0.0708226
|
|
222202/222\ -0.0686334
|
|
2222//2\22\ 0.0506395
|
|
2222/\2/22\ 0.0505429
|
|
|
|
|
|
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 0.00067627 -0.00192181 0.52764268
|
|
Singles 0.03138242 -0.10456311 -0.22406127
|
|
Pairs 0.08609131 -0.38983089 -0.83534229
|
|
Total 1.11815000 -0.49631582 -0.53176087
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.90469429
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 169.33851765
|
|
One electron energy -369.35750010
|
|
Two electron energy 129.48223067
|
|
Virial quotient -1.00057835
|
|
Correlation energy -0.53176087
|
|
!RSPT2 STATE 1.2 Energy -169.436455163430
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.67349130 0.00000000 -0.58945919
|
|
Dipole moment /Debye -1.71184414 0.00000000 -1.49825581
|
|
|
|
!RSPT expec <1.2|H|1.2> -169.397802933045
|
|
|
|
Correlation energy -0.55136946
|
|
!RSPT3 STATE 1.2 Energy -169.456063750879
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 41.21 7.33 7.35 7.58 8.88 2.69 7.23 0.02
|
|
REAL TIME * 45.10 SEC
|
|
DISK USED * 2.02 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -169.456063750879
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-169.45606375 -169.52741476 -169.45749860 -169.52753912 -168.90469429
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|