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*******************************************************************************
** Site#: 6541 For non-commercial use only Version 16.093M 64BITS**
*******************************************************************************
** Cite this program as: MOPAC2016, Version: 16.093M, James J. P. Stewart, **
** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 360**
*******************************************************************************
** **
** MOPAC2016 **
** **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Fri Apr 8 16:59:29 2016 *
* SINGLET - SPIN STATE DEFINED AS A SINGLET
*
*
*
* CHARGE ON SYSTEM = 0
*
*
*
* FORCE - FORCE CALCULATION SPECIFIED
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
* AUX - OUTPUT AUXILIARY INFORMATION
* LARGE - EXPANDED OUTPUT TO BE PRINTED
*******************************************************************************
AUX LARGE CHARGE=0 SINGLET FORCE
h2o.out
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 O 0.00000000 * 0.0000000 * 0.0000000 * 0 0 0
2 H 0.95658500 * 0.0000000 * 0.0000000 * 1 0 0
3 H 0.95503300 * 105.2227260 * 0.0000000 * 1 2 0
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O 0.0000 0.0000 0.0000
2 H 0.9566 0.0000 0.0000
3 H -0.2508 0.9215 0.0000
General Reference for PM7:
"Optimization of Parameters for Semiempirical Methods VI: More Modifications to the
NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013)
http://www.springerlink.com/openurl.asp?genre=article&id=doi:10.1007/s00894-012-1667-x
Empirical Formula: H2 O = 3 atoms
MOLECULAR POINT GROUP : C2v
SINGLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4
HEAT OF FORMATION = -57.798979 KCALS/MOLE
CARTESIAN COORDINATE DERIVATIVES
NUMBER ATOM X Y Z
1 O -0.911696 0.076573 0.000000
2 H 0.658774 0.177276 0.000000
3 H 0.252922 -0.253850 0.000000
DIPOLE X Y Z TOTAL
POINT-CHG. 1.100 1.435 0.000 1.808
HYBRID 0.196 0.257 0.000 0.323
SUM 1.296 1.692 0.000 2.131
GRADIENT NORM = 1.19619
MOLECULAR WEIGHT = 18.02
ROTATIONAL CONSTANTS IN CM(-1)
A = 27.95468914 B = 14.50037577 C = 9.54782422
PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2
A = 1.0014 B = 1.9305 C = 2.9318
ORIENTATION OF MOLECULE IN FORCE CALCULATION
NO. ATOM X Y Z
1 O -0.0395 -0.0516 0.0000
2 H 0.9171 -0.0516 0.0000
3 H -0.2903 0.8700 0.0000
FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES
FOR POINT-GROUP C2v THERE ARE 4 UNIQUE SYMMETRY FUNCTIONS.
STEP: 1 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00
STEP: 2 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00
STEP: 3 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00
STEP: 4 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00
STEP: 5 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00
STEP: 6 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00
STEP: 7 INTEGRAL = 0.00 TIME LEFT: 172800.00
STEP: 8 INTEGRAL = 0.00 TIME LEFT: 172800.00
STEP: 9 INTEGRAL = 0.00 TIME LEFT: 172800.00
(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
O 1 H 2 H 3
------------------------------------------
O 1 6.432295
H 2 4.075348 4.523688
H 3 4.083959 0.850853 4.523688
HEAT OF FORMATION = -57.798979 KCALS/MOLE
TRIVIAL VIBRATIONS, SHOULD BE ZERO
1.5744=TX 44.4909=TY -37.0331=TZ 0.0566=RX -7.4576=RY -1.6184=RZ
MOLECULAR POINT GROUP : C2v
EIGENVECTORS
Root No. 1 2 3
1 A1 2 A1 1 B2
2.1 7.0 9.8
1 -0.3161 -0.3834 0.5927
2 -0.4135 -0.4988 -0.4547
3 -0.0000 0.0000 -0.0000
4 -0.2751 0.5503 -0.4687
5 0.5372 -0.0238 -0.0002
6 0.0000 0.0000 0.0000
7 0.5912 -0.1669 -0.1240
8 -0.1236 0.5225 0.4549
9 -0.0000 -0.0000 0.0000
FORCE CONSTANTS IN MILLIDYNES/ANGSTROM (= 10**5 DYNES/CM)
2.14101 7.01597 9.82423
ASSOCIATED EIGENVECTORS
ROOT NO. 1 2 3
2.14101 7.01597 9.82423
1 -0.31609 -0.38340 0.59269
2 -0.41353 -0.49875 -0.45469
3 -0.00000 0.00000 -0.00000
4 -0.27514 0.55027 -0.46871
5 0.53716 -0.02378 -0.00019
6 0.00000 0.00000 0.00000
7 0.59123 -0.16687 -0.12398
8 -0.12363 0.52253 0.45488
9 -0.00000 -0.00000 0.00000
ZERO POINT ENERGY 10.099 KCAL/MOL
FREQUENCIES, REDUCED MASSES AND VIBRATIONAL DIPOLES
I 1 2 3 4 5 6
FREQ(I) 1397.9064 2809.4282 2857.1874 7.9287 6.0936 0.0369
MASS(I) 0.54639 0.51928 0.48972 12.62554 12.62554 12.62554
DIPX(I) 0.32127 1.00161 0.23839 0.00163 0.00056 0.00000
DIPY(I) 0.42079 -0.76183 0.31053 0.00056 0.00194 0.00000
DIPZ(I) -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004
DIPT(I) 0.52941 1.25842 0.39148 0.00173 0.00202 0.00004
I 7 8 9
FREQ(I) 58.6417 -44.9798 68.7225
MASS(I) 0.59781 0.50396 0.48954
DIPX(I) -0.00000 0.00000 -0.65403
DIPY(I) -0.00000 -0.00000 0.49924
DIPZ(I) 1.45627 0.00347 -0.00000
DIPT(I) 1.45627 0.00347 0.82280
NORMAL COORDINATE ANALYSIS (Total motion = 1 Angstrom)
Root No. 1 2 3
1 A1 1 B2 2 A1
1397.9 2809.4 2857.2
1 -0.0320 -0.0379 -0.0158
2 -0.0420 0.0289 -0.0207
3 0.0000 0.0000 0.0000
4 0.0777 0.4762 0.4760
5 0.4666 0.0011 -0.1036
6 -0.0000 -0.0000 -0.0000
7 0.4300 0.1261 -0.2250
8 0.1999 -0.4592 0.4317
9 -0.0000 0.0000 -0.0000
MASS-WEIGHTED COORDINATE ANALYSIS (NORMAL COORDINATES)
Root No. 1 2 3
1 A1 1 B2 2 A1
1397.9 2809.4 2857.1
1 -0.1815 -0.2160 -0.0905
2 -0.2383 0.1643 -0.1182
3 0.0000 0.0000 0.0000
4 0.1107 0.6805 0.6835
5 0.6647 0.0016 -0.1487
6 -0.0000 -0.0000 -0.0000
7 0.6125 0.1802 -0.3231
8 0.2847 -0.6563 0.6198
9 -0.0000 0.0000 -0.0000
DESCRIPTION OF VIBRATIONS
VIBRATION 1 1A1 ATOM PAIR ENERGY CONTRIBUTION RADIAL
FREQ. 1397.86 O 1 -- H 3 +50.1% ( 56.9%) 9.7%
T-DIPOLE 0.5294 O 1 -- H 2 +49.9% ( 56.8%) 9.5%
TRAVEL 0.1687
RED. MASS 0.5464
EFF. MASS 1.6945
VIBRATION 2 1B2 ATOM PAIR ENERGY CONTRIBUTION RADIAL
FREQ. 2809.36 O 1 -- H 3 +50.0% ( 71.6%) 96.6%
T-DIPOLE 1.2584 O 1 -- H 2 +50.0% ( 71.6%) 96.8%
TRAVEL 0.1265
RED. MASS 0.5193
EFF. MASS 1.5000
VIBRATION 3 2A1 ATOM PAIR ENERGY CONTRIBUTION RADIAL
FREQ. 2857.09 O 1 -- H 2 +50.0% ( 68.6%) 99.8%
T-DIPOLE 0.3915 O 1 -- H 3 +50.0% ( 68.6%) 99.8%
TRAVEL 0.1433
RED. MASS 0.4897
EFF. MASS 1.1499
FORCE CONSTANT IN INTERNAL COORDINATES (Millidynes/A)
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL FORCE CONSTANT FORCE CONSTANT FORCE CONSTANT
1 O 0.000000 0.000000 0.000000
2 H 4.449787 0.000000 0.000000
3 H 4.446029 0.569203 0.000000
**********************
* *
* JOB ENDED NORMALLY *
* *
**********************
TOTAL JOB TIME: 0.02 SECONDS
== MOPAC DONE ==
|
