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Дата изменения: Wed Mar 2 18:21:05 2011
Дата индексирования: Tue Oct 2 01:31:26 2012
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** Site#: 1776 For non-commercial use only Version 9.126L **
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** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational **
** Chemistry, Version 9.126L web: HTTP://OpenMOPAC.net **
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** **
** MOPAC2009 **
** **
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PM6 CALCULATION RESULTS

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* CALCULATION DONE: Wed Mar 2 18:21:05 2011 *
* PM6 - The PM6 Hamiltonian to be used
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
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PM6
2.pdb

ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)

1 C 2.16800000 * 0.00700000 * -0.12400000 *
2 C 2.90400000 * 1.27200000 * 0.07100000 *
3 C 4.19600000 * 1.27700000 * 0.41300000 *
4 C 4.94300000 * 0.02000000 * 0.61100000 *
5 C 4.20700000 * -1.24500000 * 0.41500000 *
6 C 2.91500000 * -1.25200000 * 0.07300000 *
7 O 0.98600000 * 0.00100000 * -0.43700000 *
8 O 6.12600000 * 0.02500000 * 0.92400000 *
9 H 2.34200000 * 2.18500000 * -0.07800000 *
10 H 4.75100000 * 2.19700000 * 0.56000000 *
11 H 4.77000000 * -2.15900000 * 0.56400000 *
12 H 2.36100000 * -2.17000000 * -0.07400000 *

CARTESIAN COORDINATES

NO. ATOM X Y Z

1 C 2.1680 0.0070 -0.1240
2 C 2.9040 1.2720 0.0710
3 C 4.1960 1.2770 0.4130
4 C 4.9430 0.0200 0.6110
5 C 4.2070 -1.2450 0.4150
6 C 2.9150 -1.2520 0.0730
7 O 0.9860 0.0010 -0.4370
8 O 6.1260 0.0250 0.9240
9 H 2.3420 2.1850 -0.0780
10 H 4.7510 2.1970 0.5600
11 H 4.7700 -2.1590 0.5640
12 H 2.3610 -2.1700 -0.0740

General Reference for PM6:
"Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations
and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007)
URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf

Empirical Formula: C6 H4 O2 = 12 atoms

MOLECULAR POINT GROUP : D2h

RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 20

Geometry optimization using EF

DIAGONAL MATRIX USED AS START HESSIAN

CYCLE: 1 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 72.821 HEAT:-26.28958
CYCLE: 2 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 37.116 HEAT:-27.08363
CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 14.427 HEAT:-27.52378
CYCLE: 4 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 15.417 HEAT:-27.58609
CYCLE: 5 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 6.968 HEAT:-27.61974
CYCLE: 6 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 5.633 HEAT:-27.62962
CYCLE: 7 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.412 HEAT:-27.64147
CYCLE: 8 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.404 HEAT:-27.64330
CYCLE: 9 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.157 HEAT:-27.64834
CYCLE: 10 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 5.257 HEAT:-27.64352
CYCLE: 11 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 0.860 HEAT:-27.65048

RMS GRADIENT = 0.85982 IS LESS THAN CUTOFF = 1.00000

-------------------------------------------------------------------------------
PM6
2.pdb

GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED

PM6 CALCULATION
MOPAC2009 (Version: 9.126L)
Wed Mar 2 18:21:05 2011

FINAL HEAT OF FORMATION = -27.65048 KCAL = -115.68960 KJ

TOTAL ENERGY = -1370.31666 EV
ELECTRONIC ENERGY = -5256.66301 EV POINT GROUP: D2h
CORE-CORE REPULSION = 3886.34635 EV
COSMO AREA = 134.72 SQUARE ANGSTROMS
COSMO VOLUME = 125.64 CUBIC ANGSTROMS

GRADIENT NORM = 0.85982
IONIZATION POTENTIAL = 10.593801 EV
HOMO LUMO ENERGIES (EV) = -10.594 -2.089
NO. OF FILLED LEVELS = 20
MOLECULAR WEIGHT = 108.096

MOLECULAR DIMENSIONS (Angstroms)

Atom Atom Distance
O 8 O 7 5.33748
H 11 H 10 4.37508
H 11 H 9 0.01101

SCF CALCULATIONS = 16
COMPUTATION TIME = 0.060 SECONDS

ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)

1 C 2.14495558 * 0.00651491 * -0.13158220 *
2 C 2.90600883 * 1.28219554 * 0.06979613 *
3 C 4.19426593 * 1.28815028 * 0.41412060 *
4 C 4.96644672 * 0.01950503 * 0.61800710 *
5 C 4.20551594 * -1.25564890 * 0.41636194 *
6 C 2.91720614 * -1.26183739 * 0.07194194 *
7 O 0.97513981 * 0.00111678 * -0.43728463 *
8 O 6.13588905 * 0.02513542 * 0.92462623 *
9 H 2.32461980 * 2.19487406 * -0.08697131 *
10 H 4.76755520 * 2.20628905 * 0.56909602 *
11 H 4.78680905 * -2.16874758 * 0.57265018 *
12 H 2.34405523 * -2.18000427 * -0.08291219 *

Empirical Formula: C6 H4 O2 = 12 atoms

MOLECULAR POINT GROUP : D2h

EIGENVALUES
-32.64643 -32.53689 -30.13365 -27.41456 -24.88930 -22.46312 -21.86611 -17.63998
-17.62867 -17.20588 -16.10561 -15.76018 -15.27650 -14.74732 -14.29144 -14.16864
-11.79690 -11.76659 -11.14841 -10.59380 -2.08927 -0.30953 0.21995 1.43420
1.95812 2.41115 2.69029 3.19654 3.49176 3.96624 4.35091 4.86185
4.88599 5.12353 5.13299 5.17073

NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C 0.509364 3.4906 1.10475 2.38589
2 C -0.232280 4.2323 1.14153 3.09075
3 C -0.232249 4.2322 1.14158 3.09067
4 C 0.509488 3.4905 1.10464 2.38588
5 C -0.232409 4.2324 1.14151 3.09090
6 C -0.232064 4.2321 1.14153 3.09054
7 O -0.420178 6.4202 1.85416 4.56602
8 O -0.420153 6.4202 1.85408 4.56607
9 H 0.187604 0.8124 0.81240
10 H 0.187604 0.8124 0.81240
11 H 0.187668 0.8123 0.81233
12 H 0.187604 0.8124 0.81240
DIPOLE X Y Z TOTAL
POINT-CHG. 0.001 -0.002 -0.002 0.003
HYBRID 0.000 0.000 0.000 0.000
SUM 0.001 -0.002 -0.002 0.003

CARTESIAN COORDINATES

NO. ATOM X Y Z

1 C 2.1450 0.0065 -0.1316
2 C 2.9060 1.2822 0.0698
3 C 4.1943 1.2882 0.4141
4 C 4.9664 0.0195 0.6180
5 C 4.2055 -1.2556 0.4164
6 C 2.9172 -1.2618 0.0719
7 O 0.9751 0.0011 -0.4373
8 O 6.1359 0.0251 0.9246
9 H 2.3246 2.1949 -0.0870
10 H 4.7676 2.2063 0.5691
11 H 4.7868 -2.1687 0.5727
12 H 2.3441 -2.1800 -0.0829

ATOMIC ORBITAL ELECTRON POPULATIONS

1.10475 0.82720 0.88878 0.66991 1.14153 1.02008 1.09393 0.97674
1.14158 1.01939 1.09469 0.97659 1.10464 0.82712 0.88875 0.67000
1.14151 1.02012 1.09404 0.97674 1.14153 1.01935 1.09469 0.97650
1.85416 1.29709 1.88040 1.38853 1.85408 1.29724 1.88036 1.38847
0.81240 0.81240 0.81233 0.81240

TOTAL CPU TIME: 0.06 SECONDS

== MOPAC DONE ==