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** Site#: 29624 E-mail support: MrMOPAC@ATT.net Version 18.305W 64BITS **
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** Cite this program as: MOPAC2016, Version: 18.305W, James J. P. Stewart, **
** Stewart Computational Chemistry, web-site: HTTP://OpenMOPAC.net. **
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** MOPAC2016 **
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MNDO CALCULATION RESULTS
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* CALCULATION DONE: Wed Nov 21 11:20:49 2018 *
* MNDO - The MNDO Hamiltonian to be used
* FORCE - FORCE CALCULATION SPECIFIED
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
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MNDO force
Calculate the vibrational frequency of HCl
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 H 0.00000000 0.00000000 0.00000000
2 Cl 1.34818168 * 0.00000000 0.00000000
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 H 0.0000 0.0000 0.0000
2 Cl 1.3482 0.0000 0.0000
H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
Cl: (MNDO): M.J.S.DEWAR, H.S.RZEPA, J. COMP. CHEM., 4, 158, (1983)
Empirical Formula: H Cl = 2 atoms
MOLECULAR POINT GROUP : C*v
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4
HEAT OF FORMATION = -15.263006 KCALS/MOLE
CARTESIAN COORDINATE DERIVATIVES
NUMBER ATOM X Y Z
1 H 0.023921 0.000000 0.000000
2 Cl -0.023921 0.000000 0.000000
GRADIENT NORM = 0.03383
TIME FOR SCF CALCULATION = 0.02
TIME FOR DERIVATIVES = 0.00
MOLECULAR WEIGHT = 36.46
ROTATIONAL CONSTANTS IN CM(-1)
A = 0.00000000 B = 9.46360620 C = 9.46360620
PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2
A = 0.0000 B = 2.9579 C = 2.9579
ORIENTATION OF MOLECULE IN FORCE CALCULATION
NO. ATOM X Y Z
1 H -1.3109 0.0000 0.0000
2 Cl 0.0373 0.0000 0.0000
FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES
ESTIMATED TIME TO COMPLETE CALCULATION = 0.19 SECONDS
FOR POINT-GROUP C*v THERE ARE 84 UNIQUE SYMMETRY FUNCTIONS.
STEP: 1 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172799.98
STEP: 2 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172799.98
STEP: 3 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172799.98
STEP: 4 TIME = 0.02 SECS, INTEGRAL = 0.02 TIME LEFT: 172799.97
STEP: 5 TIME = 0.00 SECS, INTEGRAL = 0.02 TIME LEFT: 172799.97
STEP: 6 TIME = 0.00 SECS, INTEGRAL = 0.02 TIME LEFT: 172799.97
(To convert to Hartree/Bohr^2, multiply by (10^(-21) x N x a0^2)/(4.184 x 627.51) = 0.0642)
FORCE MATRIX IN MILLIDYNES/ANGSTROM
H 1 Cl 2
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H 1 5.307949
Cl 2 5.307915 5.307882
HEAT OF FORMATION = -15.263006 KCALS/MOLE
ZERO POINT ENERGY 4.334 KCAL/MOL
NORMAL COORDINATE ANALYSIS (Total motion = 1 Angstrom)
Root No. 1
1 Sig
3031.9
1 0.9724
2 -0.0000
3 -0.0000
4 -0.0276
5 0.0000
6 0.0000
MASS-WEIGHTED COORDINATE ANALYSIS (NORMAL COORDINATES)
Root No. 1
1 Sig
3031.9
1 0.9861
2 -0.0000
3 -0.0000
4 -0.1663
5 0.0000
6 0.0000
DESCRIPTION OF VIBRATIONS
VIBRATION 1 1Sig ATOM PAIR ENERGY CONTRIBUTION RADIAL
FREQUENCY 3031.90 H 1 -- Cl2 +100.0% (100.0%) 100.0%
TRANSITION DIPOLE 1.1450
TRAVEL (Ang.) 0.1506
REDUCED MASS 0.9800
EFFECTIVE MASS 1.3014
FORCE CONSTANT 5.3079
FORCE CONSTANT IN CARTESIAN COORDINATES (Millidynes/A)
ATOM CHEMICAL X Y Z
NUMBER SYMBOL FORCE CONSTANT FORCE CONSTANT FORCE CONSTANT
1 H 5.307903 0.007766 0.007766
2 Cl 5.307903 0.007766 0.007766
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* *
* JOB ENDED NORMALLY *
* *
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TOTAL JOB TIME: 0.03 SECONDS
== MOPAC DONE ==