Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~ksenia_yashina/projects/mopac/3_opt_dianion.out Дата изменения: Wed Mar 9 02:09:08 2011 Дата индексирования: Sun Feb 3 05:28:28 2013 Кодировка:

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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 9 02:09:08 2011 *
* PM6 - The PM6 Hamiltonian to be used
*
*
*
* CHARGE ON SYSTEM = -2
*
*
*
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
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PM6 CHARGE=-2
3.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 = 21

Geometry optimization using EF

DIAGONAL MATRIX USED AS START HESSIAN

CYCLE: 1 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 269.502 HEAT:-13.14548
CYCLE: 2 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 51.308 HEAT:-24.13223
CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 41.776 HEAT:-25.02495
CYCLE: 4 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 36.015 HEAT:-25.98023
CYCLE: 5 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 30.949 HEAT:-26.13628
CYCLE: 6 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 17.234 HEAT:-26.29773
CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 5.809 HEAT:-26.34203
CYCLE: 8 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.554 HEAT:-26.34989
CYCLE: 9 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.221 HEAT:-26.34965
CYCLE: 10 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.284 HEAT:-26.35415
CYCLE: 11 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.966 HEAT:-26.35313
CYCLE: 12 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.778 HEAT:-26.35578

RMS GRADIENT = 0.77801 IS LESS THAN CUTOFF = 1.00000



-------------------------------------------------------------------------------
PM6 CHARGE=-2
3.pdb



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


PM6 CALCULATION
MOPAC2009 (Version: 9.126L)
Wed Mar 9 02:09:08 2011




FINAL HEAT OF FORMATION = -26.35578 KCAL = -110.27260 KJ


TOTAL ENERGY = -1370.26051 EV
ELECTRONIC ENERGY = -5256.42051 EV POINT GROUP: D2h
CORE-CORE REPULSION = 3886.15999 EV
COSMO AREA = 134.70 SQUARE ANGSTROMS
COSMO VOLUME = 125.59 CUBIC ANGSTROMS

GRADIENT NORM = 0.77801
IONIZATION POTENTIAL = -2.140430 EV
HOMO LUMO ENERGIES (EV) = 2.140 9.272
NO. OF FILLED LEVELS = 21
MOLECULAR WEIGHT = 108.096

MOLECULAR DIMENSIONS (Angstroms)

Atom Atom Distance
O 8 O 7 5.46885
H 11 H 9 4.28510
H 12 H 10 0.00999


SCF CALCULATIONS = 15
COMPUTATION TIME = 0.056 SECONDS




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

1 C( ) 2.15806046 * 0.00667021 * -0.12708675 *
2 C( ) 2.87750915 * 1.22548397 * 0.06431859 *
3 C( ) 4.22322434 * 1.23187337 * 0.41995378 *
4 C( ) 4.95334617 * 0.01959297 * 0.61330093 *
5 C( ) 4.23404619 * -1.19928657 * 0.42194061 *
6 C( ) 2.88812836 * -1.20546545 * 0.06653014 *
7 O(-) 0.91250987 * 0.00080832 * -0.45734613 *
8 O(-) 6.19863345 * 0.02543082 * 0.94431209 *
9 H( ) 2.34046818 * 2.15004877 * -0.07600032 *
10 H( ) 4.75205163 * 2.16123774 * 0.55842026 *
11 H( ) 4.77088084 * -2.12378127 * 0.56198346 *
12 H( ) 2.35947420 * -2.13500411 * -0.07212039 *

Empirical Formula: C6 H4 O2 = 12 atoms



MOLECULAR POINT GROUP : D2h


EIGENVALUES
-20.09219 -19.33730 -18.16997 -16.37162 -13.99492 -12.10038 -10.93665 -7.14239
-6.68483 -6.49518 -5.08601 -4.92595 -4.41892 -3.75395 -3.51863 -3.38374
-1.20970 -0.74857 -0.54003 -0.29622 2.14043 9.27226 10.73807 12.21519
13.78277 13.79428 13.89437 14.21694 14.54011 14.72955 14.81834 15.03354
15.23233 15.23329 15.58154 15.75641


NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C 0.433291 3.5667 1.04804 2.51867
2 C -0.359078 4.3591 1.10534 3.25374
3 C -0.359240 4.3592 1.10534 3.25390
4 C 0.433443 3.5666 1.04806 2.51849
5 C -0.359367 4.3594 1.10532 3.25405
6 C -0.359168 4.3592 1.10535 3.25382
7 O -0.918649 6.9186 1.87256 5.04609
8 O -0.918612 6.9186 1.87252 5.04609
9 H 0.101829 0.8982 0.89817
10 H 0.101861 0.8981 0.89814
11 H 0.101858 0.8981 0.89814
12 H 0.101831 0.8982 0.89817
DIPOLE X Y Z TOTAL
POINT-CHG. 0.001 0.001 -0.002 0.003
HYBRID 0.000 0.000 0.000 0.000
SUM 0.001 0.001 -0.003 0.003


CARTESIAN COORDINATES

NO. ATOM X Y Z

1 C 2.1581 0.0067 -0.1271
2 C 2.8775 1.2255 0.0643
3 C 4.2232 1.2319 0.4200
4 C 4.9533 0.0196 0.6133
5 C 4.2340 -1.1993 0.4219
6 C 2.8881 -1.2055 0.0665
7 O 0.9125 0.0008 -0.4573
8 O 6.1986 0.0254 0.9443
9 H 2.3405 2.1500 -0.0760
10 H 4.7521 2.1612 0.5584
11 H 4.7709 -2.1238 0.5620
12 H 2.3595 -2.1350 -0.0721


ATOMIC ORBITAL ELECTRON POPULATIONS

1.04804 0.79379 0.88525 0.83963 1.10534 1.01486 1.06725 1.17162
1.10534 1.01483 1.06730 1.17177 1.04806 0.79376 0.88522 0.83952
1.10532 1.01485 1.06725 1.17195 1.10535 1.01481 1.06725 1.17176
1.87256 1.35255 1.93441 1.75914 1.87252 1.35280 1.93440 1.75889
0.89817 0.89814 0.89814 0.89817



TOTAL CPU TIME: 0.06 SECONDS

== MOPAC DONE ==