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***,CH4
noorient
symmetry,x
geometry={
angstrom
C
H1 C B1
H2 C B2 H1 A1
H3 C B3 H2 A2 H1 D1
H4 C B4 H2 A3 H1 D2
}
B1 = 1.100000000
B2 = 1.086000000
B3 = 1.086000000
B4 = 1.086000000
A1 = 109.4712206345
A2 = 109.4712206345
A3 = 109.4712206345
D1 = -120.00000000
D2 = 120.00000060
basis=6-31G*
hf
Commands initialized (763), CPU time= 0.01 sec, 617 directives.
Default parameters read. Elapsed time= 0.06 sec
Checking input...
Passed
1
Variable memory set to 8000000 words, buffer space
ZSYMEL=X
SETTING B1 = 1.10000000
SETTING B2 = 1.08600000
SETTING B3 = 1.08600000
SETTING B4 = 1.08600000
SETTING A1 = 109.47122063
SETTING A2 = 109.47122063
SETTING A3 = 109.47122063
SETTING D1 = -120.00000000
SETTING D2 = 120.00000060
SETTING BASIS = 6-31G*
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S 6-31G selected for orbital group 1
Library entry C P 6-31G selected for orbital group 1
Library entry C D 6-31G* selected for orbital group 1
Library entry H S 6-31G selected for orbital group 2
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 0.000000000
2 H1 1.00 0.000000000 0.000000000 2.078698737
3 H2 1.00 0.000000000 1.934872852 -0.684080857
4 H3 1.00 1.675649038 -0.967436429 -0.684080865
5 H4 1.00 -1.675649038 -0.967436429 -0.684080865
Bond lengths in Bohr (Angstrom)
1-2 2.078698737 1-3 2.052242571 1-4 2.052242571 1-5 2.052242571
( 1.100000000) ( 1.086000000) ( 1.086000000) ( 1.086000000)
Bond angles
2-1-3 109.47122063 2-1-4 109.47122088 2-1-5 109.47122088 3-1-4 109.47122063
3-1-5 109.47122063 4-1-5 109.47122014
NUCLEAR CHARGE: 10
NUMBER OF PRIMITIVE AOS: 44
NUMBER OF SYMMETRY AOS: 43
NUMBER OF CONTRACTIONS: 22 ( 16A' + 6A" )
NUMBER OF CORE ORBITALS: 1 ( 1A' + 0A" )
NUMBER OF VALENCE ORBITALS: 8 ( 6A' + 2A" )
NUCLEAR REPULSION ENERGY 13.44192301
Eigenvalues of metric
1 0.205E-01 0.730E-01 0.749E-01 0.294E+00 0.299E+00 0.387E+00 0.478E+00 0.578E+00
2 0.730E-01 0.294E+00 0.578E+00 0.100E+01 0.112E+01 0.251E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
0.262 MB (compressed) written to integral file (100.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18115. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 18115 RECORD LENGTH: 524288
Memory used in sort: 0.58 MW
SORT1 READ 23390. AND WROTE 14627. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 SEC
SORT2 READ 14627. AND WROTE 18115. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
FILE SIZES: FILE 1: 30.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 34.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 30.10 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.28 0.19
REAL TIME * 0.33 SEC
DISK USED * 34.81 MB
**********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 5+ 5-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 7 2
Molecular orbital dump at record 2100.2
Initial occupancy: 4 1
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -40.17387671 53.192586 0.00000 -0.00000 0.00714 0 start
2 0.000D+00 0.166D-01 -40.19205261 51.736457 0.00000 -0.00000 -0.00316 1 diag
3 0.171D-01 0.650D-02 -40.19441263 52.208203 0.00000 -0.00000 -0.00328 2 diag
4 0.498D-02 0.141D-02 -40.19465227 52.151155 0.00000 -0.00000 -0.00460 3 diag
5 0.278D-02 0.144D-03 -40.19465440 52.152650 0.00000 -0.00000 -0.00478 4 diag
6 0.443D-03 0.427D-05 -40.19465440 52.152744 0.00000 -0.00000 -0.00479 5 diag
7 0.118D-04 0.362D-06 -40.19465440 52.152738 0.00000 -0.00000 -0.00479 6 diag
8 0.560D-06 0.617D-07 -40.19465440 52.152738 0.00000 -0.00000 -0.00479 0 orth
Final occupancy: 4 1
!RHF STATE 1.1 Energy -40.194654400713
Nuclear energy 13.44192301
One-electron energy -79.71294617
Two-electron energy 26.07636876
Virial quotient -0.99928741
!RHF STATE 1.1 Dipole moment 0.00000000 -0.00000000 -0.00479491
Dipole moment /Debye 0.00000000 -0.00000000 -0.01218665
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1
-11.203613 -0.942283 -0.545919 -0.542371 0.256021 0.324306
1.2 2.2 3.2
-0.545919 0.327106 0.728723
HOMO 4.1 -0.542371 = -14.7587eV
LUMO 5.1 0.256021 = 6.9667eV
LUMO-HOMO 0.798392 = 21.7254eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 30.10 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 4 2.80 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 0.40 0.12 0.19
REAL TIME * 0.46 SEC
DISK USED * 34.81 MB
**********************************************************************************************************************************
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Occupation numbers read from record 2100.2 Type=RHF/RHF (state 1.1)
Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Redundancy group numbers read from rec 2100.2 Type=RHF/RHF (state 1.1)
HF/6-31G* energy= -40.194654400713
HF-SCF
-40.19465440
**********************************************************************************************************************************
Molpro calculation terminated |
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发表于 Post on 2022-4-30 20:10:35
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