Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~anya_fbb/nap_opt.out Дата изменения: Tue Mar 22 22:19:21 2011 Дата индексирования: Tue Oct 2 01:02:01 2012 Кодировка:

*******************************************************************************
** Site#: 1776 For non-commercial use only Version 9.126L **
*******************************************************************************
** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational **
** Chemistry, Version 9.126L web: HTTP://OpenMOPAC.net **
*******************************************************************************
** **
** MOPAC2009 **
** **
*******************************************************************************

PM6 CALCULATION RESULTS


*******************************************************************************
* CALCULATION DONE: Tue Mar 22 22:19:21 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
*******************************************************************************
PM6
nap.pdb

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

1 C 2.44800000 * -0.66400000 * 0.01200000 *
2 C 2.42600000 * 0.72800000 * 0.00400000 *
3 C 1.20600000 * 1.40700000 * -0.00800000 *
4 C -0.00800000 * 0.70100000 * -0.01200000 *
5 C -1.24300000 * 1.36800000 * -0.02400000 *
6 C -2.44100000 * 0.65200000 * -0.02800000 *
7 C -2.42000000 * -0.73900000 * -0.02100000 *
8 C -1.20000000 * -1.41800000 * -0.00900000 *
9 C 0.01400000 * -0.71300000 * -0.00400000 *
10 C 1.25000000 * -1.38000000 * 0.00700000 *
11 H 3.39700000 * -1.19300000 * 0.02100000 *
12 H 3.35800000 * 1.28700000 * 0.00700000 *
13 H 1.21000000 * 2.49400000 * -0.01400000 *
14 H -1.28100000 * 2.45600000 * -0.03000000 *
15 H -3.39100000 * 1.18200000 * -0.03700000 *
16 H -3.35200000 * -1.29900000 * -0.02400000 *
17 H -1.20300000 * -2.50600000 * -0.00300000 *
18 H 1.28700000 * -2.46700000 * 0.01300000 *



CARTESIAN COORDINATES

NO. ATOM X Y Z

1 C 2.4480 -0.6640 0.0120
2 C 2.4260 0.7280 0.0040
3 C 1.2060 1.4070 -0.0080
4 C -0.0080 0.7010 -0.0120
5 C -1.2430 1.3680 -0.0240
6 C -2.4410 0.6520 -0.0280
7 C -2.4200 -0.7390 -0.0210
8 C -1.2000 -1.4180 -0.0090
9 C 0.0140 -0.7130 -0.0040
10 C 1.2500 -1.3800 0.0070
11 H 3.3970 -1.1930 0.0210
12 H 3.3580 1.2870 0.0070
13 H 1.2100 2.4940 -0.0140
14 H -1.2810 2.4560 -0.0300
15 H -3.3910 1.1820 -0.0370
16 H -3.3520 -1.2990 -0.0240
17 H -1.2030 -2.5060 -0.0030
18 H 1.2870 -2.4670 0.0130

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.: 110.775 HEAT: 43.43961
CYCLE: 2 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 83.416 HEAT: 41.75638
CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 76.384 HEAT: 41.49800
CYCLE: 4 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 57.676 HEAT: 41.01396
CYCLE: 5 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 41.079 HEAT: 40.57913
CYCLE: 6 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 20.620 HEAT: 40.23661
CYCLE: 7 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 10.829 HEAT: 40.12449
CYCLE: 8 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 6.172 HEAT: 40.10286
CYCLE: 9 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 5.316 HEAT: 40.09893
CYCLE: 10 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.081 HEAT: 40.09192
CYCLE: 11 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.302 HEAT: 40.08687
CYCLE: 12 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.500 HEAT: 40.08460
CYCLE: 13 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.507 HEAT: 40.08387
CYCLE: 14 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.033 HEAT: 40.08262
CYCLE: 15 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.278 HEAT: 40.08282
CYCLE: 16 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 0.338 HEAT: 40.08236

RMS GRADIENT = 0.33836 IS LESS THAN CUTOFF = 1.00000



-------------------------------------------------------------------------------
PM6
nap.pdb



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


PM6 CALCULATION
MOPAC2009 (Version: 9.126L)
Tue Mar 22 22:19:21 2011




FINAL HEAT OF FORMATION = 40.08236 KCAL = 167.70458 KJ


TOTAL ENERGY = -1332.43317 EV
ELECTRONIC ENERGY = -6843.82543 EV POINT GROUP: D2h
CORE-CORE REPULSION = 5511.39226 EV
COSMO AREA = 167.10 SQUARE ANGSTROMS
COSMO VOLUME = 166.41 CUBIC ANGSTROMS

GRADIENT NORM = 0.33836
IONIZATION POTENTIAL = 8.881487 EV
HOMO LUMO ENERGIES (EV) = -8.881 -0.400
NO. OF FILLED LEVELS = 24
MOLECULAR WEIGHT = 128.173

MOLECULAR DIMENSIONS (Angstroms)

Atom Atom Distance
H 15 H 11 7.21306
H 17 H 13 5.53983
H 16 H 14 0.00041


SCF CALCULATIONS = 19
COMPUTATION TIME = 0.128 SECONDS




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

1 C 2.44706386 * -0.68076373 * 0.01165961 *
2 C 2.42492176 * 0.74500812 * 0.00385919 *
3 C 1.23089894 * 1.42094549 * -0.00771696 *
4 C -0.00783750 * 0.70375523 * -0.01213576 *
5 C -1.26834137 * 1.38209645 * -0.02419994 *
6 C -2.44077471 * 0.66921727 * -0.02820952 *
7 C -2.41850240 * -0.75664757 * -0.02064284 *
8 C -1.22449386 * -1.43260794 * -0.00900263 *
9 C 0.01420481 * -0.71527497 * -0.00451857 *
10 C 1.27473715 * -1.39358519 * 0.00773516 *
11 H 3.41019572 * -1.18831002 * 0.02099003 *
12 H 3.37181977 * 1.28234000 * 0.00728493 *
13 H 1.20400109 * 2.50940193 * -0.01375130 *
14 H -1.27529228 * 2.47079146 * -0.02988554 *
15 H -3.40394385 * 1.17649986 * -0.03732131 *
16 H -3.36534949 * -1.29379738 * -0.02423470 *
17 H -1.19758630 * -2.52107091 * -0.00303001 *
18 H 1.28158105 * -2.48234916 * 0.01354254 *

Empirical Formula: C10 H8 = 18 atoms



MOLECULAR POINT GROUP : D2h


EIGENVALUES
-30.12481 -28.88073 -26.79532 -25.55864 -25.06654 -21.79544 -21.49443 -21.03737
-17.42893 -17.40228 -16.63483 -15.23454 -14.86858 -14.16550 -14.08271 -13.88091
-13.62806 -12.62850 -11.93704 -11.84732 -11.60866 -10.59032 -9.26714 -8.88149
-0.39999 0.06141 0.97452 1.86033 2.99340 3.96222 3.98402 4.59710
4.82885 4.84655 4.86188 4.91541 5.03105 5.43999 5.51254 5.75174
5.76883 5.88387 6.11854 6.11921 6.11933 6.16049 6.30856 6.31570


NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C -0.140768 4.1408 1.10536 3.03540
2 C -0.140756 4.1408 1.10539 3.03537
3 C -0.163385 4.1634 1.10875 3.05463
4 C 0.016943 3.9831 1.08723 2.89582
5 C -0.163342 4.1633 1.10877 3.05457
6 C -0.140773 4.1408 1.10540 3.03537
7 C -0.140753 4.1408 1.10539 3.03537
8 C -0.163393 4.1634 1.10876 3.05463
9 C 0.016979 3.9830 1.08725 2.89577
10 C -0.163387 4.1634 1.10876 3.05463
11 H 0.145797 0.8542 0.85420
12 H 0.145801 0.8542 0.85420
13 H 0.149869 0.8501 0.85013
14 H 0.149857 0.8501 0.85014
15 H 0.145787 0.8542 0.85421
16 H 0.145774 0.8542 0.85423
17 H 0.149879 0.8501 0.85012
18 H 0.149871 0.8501 0.85013
DIPOLE X Y Z TOTAL
POINT-CHG. 0.000 0.000 0.000 0.000
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 2.4471 -0.6808 0.0117
2 C 2.4249 0.7450 0.0039
3 C 1.2309 1.4209 -0.0077
4 C -0.0078 0.7038 -0.0121
5 C -1.2683 1.3821 -0.0242
6 C -2.4408 0.6692 -0.0282
7 C -2.4185 -0.7566 -0.0206
8 C -1.2245 -1.4326 -0.0090
9 C 0.0142 -0.7153 -0.0045
10 C 1.2747 -1.3936 0.0077
11 H 3.4102 -1.1883 0.0210
12 H 3.3718 1.2823 0.0073
13 H 1.2040 2.5094 -0.0138
14 H -1.2753 2.4708 -0.0299
15 H -3.4039 1.1765 -0.0373
16 H -3.3653 -1.2938 -0.0242
17 H -1.1976 -2.5211 -0.0030
18 H 1.2816 -2.4823 0.0135


ATOMIC ORBITAL ELECTRON POPULATIONS

1.10536 1.04341 0.99269 0.99931 1.10539 1.04107 0.99500 0.99930
1.10875 0.97749 1.06804 1.00911 1.08723 0.94959 0.96303 0.98320
1.10877 0.97730 1.06819 1.00909 1.10540 1.04338 0.99267 0.99932
1.10539 1.04107 0.99500 0.99930 1.10876 0.97749 1.06803 1.00911
1.08725 0.94959 0.96302 0.98317 1.10876 0.97732 1.06820 1.00910
0.85420 0.85420 0.85013 0.85014 0.85421 0.85423 0.85012 0.85013



TOTAL CPU TIME: 0.13 SECONDS

== MOPAC DONE ==