Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~julia_p/pr3/nap.out Дата изменения: Tue Mar 22 00:11:19 2011 Дата индексирования: Tue Oct 2 06:23:36 2012 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: Tue Mar 22 00:11:19 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


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

1 C 2.44090000 * -0.66650000 * 0.01160000 *
2 C 2.41900000 * 0.73120000 * 0.00500000 *
3 C 1.20030000 * 1.41650000 * -0.00680000 *
4 C -0.00790000 * 0.70240000 * -0.01210000 *
5 C -1.23810000 * 1.37820000 * -0.02390000 *
6 C -2.43470000 * 0.65500000 * -0.02900000 *
7 C -2.41280000 * -0.74270000 * -0.02230000 *
8 C -1.19410000 * -1.42790000 * -0.01050000 *
9 C 0.01410000 * -0.71380000 * -0.00530000 *
10 C 1.24430000 * -1.38960000 * 0.00650000 *
11 H 3.38780000 * -1.19080000 * 0.02080000 *
12 H 3.34900000 * 1.28500000 * 0.00900000 *
13 H 1.19960000 * 2.49990000 * -0.01190000 *
14 H -1.27130000 * 2.46110000 * -0.02920000 *
15 H -3.38160000 * 1.17940000 * -0.03810000 *
16 H -3.34280000 * -1.29650000 * -0.02630000 *
17 H -1.19340000 * -2.51140000 * -0.00550000 *
18 H 1.27750000 * -2.47260000 * 0.01180000 *



CARTESIAN COORDINATES

NO. ATOM X Y Z

1 C 2.4409 -0.6665 0.0116
2 C 2.4190 0.7312 0.0050
3 C 1.2003 1.4165 -0.0068
4 C -0.0079 0.7024 -0.0121
5 C -1.2381 1.3782 -0.0239
6 C -2.4347 0.6550 -0.0290
7 C -2.4128 -0.7427 -0.0223
8 C -1.1941 -1.4279 -0.0105
9 C 0.0141 -0.7138 -0.0053
10 C 1.2443 -1.3896 0.0065
11 H 3.3878 -1.1908 0.0208
12 H 3.3490 1.2850 0.0090
13 H 1.1996 2.4999 -0.0119
14 H -1.2713 2.4611 -0.0292
15 H -3.3816 1.1794 -0.0381
16 H -3.3428 -1.2965 -0.0263
17 H -1.1934 -2.5114 -0.0055
18 H 1.2775 -2.4726 0.0118

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: C10 H8 = 18 atoms



MOLECULAR POINT GROUP : D2h


RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 24

Geometry optimization using EF

DIAGONAL MATRIX USED AS START HESSIAN

CYCLE: 1 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 111.626 HEAT: 43.44616
CYCLE: 2 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 75.155 HEAT: 41.47493
CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 71.489 HEAT: 41.36639
CYCLE: 4 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 51.266 HEAT: 40.86204
CYCLE: 5 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 36.960 HEAT: 40.54699
CYCLE: 6 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 18.887 HEAT: 40.23688
CYCLE: 7 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 8.825 HEAT: 40.14434
CYCLE: 8 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 9.488 HEAT: 40.14197
CYCLE: 9 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.435 HEAT: 40.10911
CYCLE: 10 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 5.615 HEAT: 40.10245
CYCLE: 11 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.580 HEAT: 40.08865
CYCLE: 12 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.528 HEAT: 40.08694
CYCLE: 13 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.167 HEAT: 40.08581
CYCLE: 14 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.292 HEAT: 40.08385
CYCLE: 15 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.863 HEAT: 40.08404
CYCLE: 16 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 0.730 HEAT: 40.08307

RMS GRADIENT = 0.73002 IS LESS THAN CUTOFF = 1.00000



-------------------------------------------------------------------------------
PM6




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


PM6 CALCULATION
MOPAC2009 (Version: 9.126L)
Tue Mar 22 00:11:19 2011




FINAL HEAT OF FORMATION = 40.08307 KCAL = 167.70755 KJ


TOTAL ENERGY = -1332.43314 EV
ELECTRONIC ENERGY = -6843.93875 EV POINT GROUP: D2h
CORE-CORE REPULSION = 5511.50561 EV
COSMO AREA = 167.25 SQUARE ANGSTROMS
COSMO VOLUME = 166.60 CUBIC ANGSTROMS

GRADIENT NORM = 0.73002
IONIZATION POTENTIAL = 8.881879 EV
HOMO LUMO ENERGIES (EV) = -8.882 -0.400
NO. OF FILLED LEVELS = 24
MOLECULAR WEIGHT = 128.173

MOLECULAR DIMENSIONS (Angstroms)

Atom Atom Distance
H 15 H 11 7.21325
H 17 H 13 5.53855
C 1 C 10 0.00069


SCF CALCULATIONS = 18
COMPUTATION TIME = 0.124 SECONDS




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

1 C 2.44716268 * -0.68048496 * 0.01142071 *
2 C 2.42474246 * 0.74550976 * 0.00487003 *
3 C 1.23063416 * 1.42103851 * -0.00634552 *
4 C -0.00802928 * 0.70372558 * -0.01219565 *
5 C -1.26852863 * 1.38189066 * -0.02418025 *
6 C -2.44090164 * 0.66907461 * -0.02902147 *
7 C -2.41848153 * -0.75681656 * -0.02241267 *
8 C -1.22446829 * -1.43272097 * -0.01068551 *
9 C 0.01430700 * -0.71506536 * -0.00532440 *
10 C 1.27460321 * -1.39336137 * 0.00710027 *
11 H 3.41031202 * -1.18789397 * 0.02080097 *
12 H 3.37168729 * 1.28278126 * 0.00904631 *
13 H 1.20205150 * 2.50949184 * -0.01176490 *
14 H -1.27407274 * 2.47068648 * -0.02921381 *
15 H -3.40425810 * 1.17623578 * -0.03845791 *
16 H -3.36542889 * -1.29409047 * -0.02645471 *
17 H -1.19585607 * -2.52098981 * -0.00545259 *
18 H 1.28022642 * -2.48208627 * 0.01200849 *

Empirical Formula: C10 H8 = 18 atoms



MOLECULAR POINT GROUP : D2h


EIGENVALUES
-30.12618 -28.87954 -26.79698 -25.55883 -25.06440 -21.79537 -21.49433 -21.03889
-17.42638 -17.40337 -16.63596 -15.23443 -14.86807 -14.16423 -14.08391 -13.88135
-13.62904 -12.62839 -11.93667 -11.84728 -11.60839 -10.59028 -9.26744 -8.88188
-0.39964 0.06152 0.97431 1.86010 2.99348 3.96226 3.98322 4.59665
4.82807 4.84884 4.86171 4.91522 5.03128 5.44006 5.51141 5.75111
5.76961 5.88434 6.11828 6.11900 6.11922 6.15960 6.30840 6.31560


NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C -0.140640 4.1406 1.10544 3.03520
2 C -0.140702 4.1407 1.10539 3.03531
3 C -0.163388 4.1634 1.10872 3.05467
4 C 0.016787 3.9832 1.08720 2.89601
5 C -0.163360 4.1634 1.10874 3.05462
6 C -0.140677 4.1407 1.10538 3.03529
7 C -0.140725 4.1407 1.10539 3.03534
8 C -0.163335 4.1633 1.10879 3.05455
9 C 0.016806 3.9832 1.08725 2.89595
10 C -0.163432 4.1634 1.10876 3.05467
11 H 0.145790 0.8542 0.85421
12 H 0.145819 0.8542 0.85418
13 H 0.149863 0.8501 0.85014
14 H 0.149865 0.8501 0.85014
15 H 0.145817 0.8542 0.85418
16 H 0.145799 0.8542 0.85420
17 H 0.149848 0.8502 0.85015
18 H 0.149864 0.8501 0.85014
DIPOLE X Y Z TOTAL
POINT-CHG. 0.000 0.000 0.000 0.001
HYBRID 0.000 0.000 0.000 0.000
SUM 0.000 0.000 0.000 0.000


CARTESIAN COORDINATES

NO. ATOM X Y Z

1 C 2.4472 -0.6805 0.0114
2 C 2.4247 0.7455 0.0049
3 C 1.2306 1.4210 -0.0063
4 C -0.0080 0.7037 -0.0122
5 C -1.2685 1.3819 -0.0242
6 C -2.4409 0.6691 -0.0290
7 C -2.4185 -0.7568 -0.0224
8 C -1.2245 -1.4327 -0.0107
9 C 0.0143 -0.7151 -0.0053
10 C 1.2746 -1.3934 0.0071
11 H 3.4103 -1.1879 0.0208
12 H 3.3717 1.2828 0.0090
13 H 1.2021 2.5095 -0.0118
14 H -1.2741 2.4707 -0.0292
15 H -3.4043 1.1762 -0.0385
16 H -3.3654 -1.2941 -0.0265
17 H -1.1959 -2.5210 -0.0055
18 H 1.2802 -2.4821 0.0120


ATOMIC ORBITAL ELECTRON POPULATIONS

1.10544 1.04333 0.99261 0.99926 1.10539 1.04103 0.99498 0.99930
1.10872 0.97749 1.06806 1.00911 1.08720 0.94967 0.96311 0.98323
1.10874 0.97731 1.06821 1.00911 1.10538 1.04337 0.99263 0.99929
1.10539 1.04106 0.99499 0.99929 1.10879 0.97747 1.06798 1.00909
1.08725 0.94966 0.96311 0.98318 1.10876 0.97733 1.06820 1.00915
0.85421 0.85418 0.85014 0.85014 0.85418 0.85420 0.85015 0.85014



TOTAL CPU TIME: 0.13 SECONDS

== MOPAC DONE ==