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|
*******************************************************************************
** **
** MOPAC v22.0.6 **
** **
*******************************************************************************
** Digital Object Identifier (DOI): 10.5281/zenodo.6511958 **
** Visit the DOI location for information on how to cite this program. **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Thu Apr 13 11:25:52 2023 *
* PM7 - The PM7 Hamiltonian to be used
*
*
*
* CHARGE ON SYSTEM = 0
*
*
*
* THREADS=1 - MULTI-THREADING NOT USED
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
*******************************************************************************
PM7 CHARGE=0 THREADS=1
Fails to write "JOB ENDED NORMALLY" or "MOPAC DONE" in the out file on a Mac
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 13.82600000 17.56700000 16.23200000
2 C 17.48600000 16.95800000 17.50400000
3 C 19.22600000 16.57800000 15.57800000
4 C 15.27000000 17.83500000 16.53200000
5 C 17.51100000 18.47600000 15.56800000
6 C 16.05500000 18.24000000 15.23400000
7 C 20.00600000 15.43500000 16.19000000
8 C 20.24300000 14.19200000 15.47300000
9 C 20.56300000 15.54500000 17.48900000
10 C 13.41100000 17.09800000 14.94500000
11 C 21.03500000 13.12800000 16.11400000
12 C 21.33400000 11.81000000 15.41000000
13 C 21.52500000 13.39900000 17.42600000
14 C 22.78500000 11.63400000 14.92700000
15 C 23.26000000 12.61500000 13.89100000
16 C 23.03400000 12.40700000 12.49800000
17 C 23.96600000 13.82300000 14.30700000
18 C 23.50600000 13.39900000 11.50500000
19 C 24.42300000 14.78500000 13.34600000
20 C 12.82700000 17.77300000 17.26900000
21 C 24.19800000 14.58600000 11.93500000
22 C 12.04400000 16.83400000 14.65900000
23 C 11.43300000 17.50300000 16.99900000
24 C 11.03300000 17.03600000 15.70100000
25 C 11.67800000 16.35900000 13.29300000
26 C 15.98600000 16.59700000 17.21900000
27 N 18.17600000 17.28200000 16.22900000
28 N 21.28600000 14.57500000 18.08600000
29 N 11.84700000 17.44000000 12.27200000
30 O 19.60200000 16.88800000 14.45000000
31 H 14.14645000 * 16.94580000 * 14.16889000 *
32 H 13.12185000 * 18.11545000 * 18.24991000 *
33 H 15.32397000 * 18.67492000 * 17.22462000 *
34 H 19.86202000 * 14.05494000 * 14.47177000 *
35 H 20.41329000 * 16.44793000 * 18.06233000 *
36 H 22.10412000 * 12.65508000 * 17.95289000 *
37 H 22.51126000 * 11.52183000 * 12.16693000 *
38 H 24.14251000 * 13.99835000 * 15.35795000 *
39 H 23.32952000 * 13.22949000 * 10.45309000 *
40 H 24.94303000 * 15.66835000 * 13.68611000 *
41 H 24.54973000 * 15.30920000 * 11.21412000 *
42 H 10.69302000 * 17.65750000 * 17.77034000 *
43 H 9.99134000 * 16.84323000 * 15.49081000 *
44 H 17.99203000 * 16.11349000 * 17.97180000 *
45 H 17.54107000 * 17.79530000 * 18.19969000 *
46 H 18.06165000 * 18.69064000 * 14.65213000 *
47 H 17.61888000 * 19.34801000 * 16.21302000 *
48 H 15.99542000 * 17.45648000 * 14.47859000 *
49 H 15.62792000 * 19.14362000 * 14.79905000 *
50 H 20.66995000 * 11.70888000 * 14.55157000 *
51 H 21.08914000 * 10.98446000 * 16.07830000 *
52 H 23.44053000 * 11.68797000 * 15.79617000 *
53 H 22.89287000 * 10.62272000 * 14.53485000 *
54 H 10.67535000 * 15.93298000 * 13.32897000 *
55 H 12.34112000 * 15.53741000 * 13.02213000 *
56 H 11.96741000 * 17.00630000 * 11.33445000 *
57 H 12.72604000 * 17.96252000 * 12.46137000 *
58 H 15.49143000 * 16.33848000 * 18.15531000 *
59 H 15.94555000 * 15.71837000 * 16.57520000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 13.8260 17.5670 16.2320
2 C 17.4860 16.9580 17.5040
3 C 19.2260 16.5780 15.5780
4 C 15.2700 17.8350 16.5320
5 C 17.5110 18.4760 15.5680
6 C 16.0550 18.2400 15.2340
7 C 20.0060 15.4350 16.1900
8 C 20.2430 14.1920 15.4730
9 C 20.5630 15.5450 17.4890
10 C 13.4110 17.0980 14.9450
11 C 21.0350 13.1280 16.1140
12 C 21.3340 11.8100 15.4100
13 C 21.5250 13.3990 17.4260
14 C 22.7850 11.6340 14.9270
15 C 23.2600 12.6150 13.8910
16 C 23.0340 12.4070 12.4980
17 C 23.9660 13.8230 14.3070
18 C 23.5060 13.3990 11.5050
19 C 24.4230 14.7850 13.3460
20 C 12.8270 17.7730 17.2690
21 C 24.1980 14.5860 11.9350
22 C 12.0440 16.8340 14.6590
23 C 11.4330 17.5030 16.9990
24 C 11.0330 17.0360 15.7010
25 C 11.6780 16.3590 13.2930
26 C 15.9860 16.5970 17.2190
27 N 18.1760 17.2820 16.2290
28 N 21.2860 14.5750 18.0860
29 N 11.8470 17.4400 12.2720
30 O 19.6020 16.8880 14.4500
31 H 14.1464 16.9458 14.1689
32 H 13.1219 18.1154 18.2499
33 H 15.3240 18.6749 17.2246
34 H 19.8620 14.0549 14.4718
35 H 20.4133 16.4479 18.0623
36 H 22.1041 12.6551 17.9529
37 H 22.5113 11.5218 12.1669
38 H 24.1425 13.9984 15.3580
39 H 23.3295 13.2295 10.4531
40 H 24.9430 15.6684 13.6861
41 H 24.5497 15.3092 11.2141
42 H 10.6930 17.6575 17.7703
43 H 9.9913 16.8432 15.4908
44 H 17.9920 16.1135 17.9718
45 H 17.5411 17.7953 18.1997
46 H 18.0617 18.6906 14.6521
47 H 17.6189 19.3480 16.2130
48 H 15.9954 17.4565 14.4786
49 H 15.6279 19.1436 14.7990
50 H 20.6700 11.7089 14.5516
51 H 21.0891 10.9845 16.0783
52 H 23.4405 11.6880 15.7962
53 H 22.8929 10.6227 14.5349
54 H 10.6753 15.9330 13.3290
55 H 12.3411 15.5374 13.0221
56 H 11.9674 17.0063 11.3345
57 H 12.7260 17.9625 12.4614
58 H 15.4914 16.3385 18.1553
59 H 15.9456 15.7184 16.5752
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)
https://link.springer.com/article/10.1007/s00894-012-1667-x
Empirical Formula: C26 H29 N3 O = 59 atoms
MOLECULAR POINT GROUP : C1
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 77
Geometry optimization using EF
DIAGONAL MATRIX USED AS START HESSIAN
CYCLE: 1 TIME: 0.051 TIME LEFT: 2.00D GRAD.: 61.942 HEAT: 69.01739
CYCLE: 2 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 55.195 HEAT: 67.89146
CYCLE: 3 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 22.500 HEAT: 65.25383
CYCLE: 4 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 25.439 HEAT: 65.04847
CYCLE: 5 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 11.274 HEAT: 64.48162
CYCLE: 6 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 9.696 HEAT: 64.22905
CYCLE: 7 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 8.948 HEAT: 63.99980
CYCLE: 8 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 6.765 HEAT: 63.88267
CYCLE: 9 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 5.297 HEAT: 63.83214
CYCLE: 10 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 4.056 HEAT: 63.80012
CYCLE: 11 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 3.129 HEAT: 63.77221
CYCLE: 12 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 2.480 HEAT: 63.75432
CYCLE: 13 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 2.121 HEAT: 63.74591
CYCLE: 14 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.703 HEAT: 63.74172
CYCLE: 15 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.367 HEAT: 63.73823
CYCLE: 16 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.226 HEAT: 63.73496
CYCLE: 17 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.156 HEAT: 63.73110
CYCLE: 18 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 1.113 HEAT: 63.72872
CYCLE: 19 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.094 HEAT: 63.72643
CYCLE: 20 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 1.279 HEAT: 63.72346
CYCLE: 21 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 1.786 HEAT: 63.71952
CYCLE: 22 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 1.821 HEAT: 63.71408
CYCLE: 23 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 2.231 HEAT: 63.70364
CYCLE: 24 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 3.635 HEAT: 63.68584
CYCLE: 25 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 3.855 HEAT: 63.66666
CYCLE: 26 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 5.516 HEAT: 63.62910
CYCLE: 27 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 5.398 HEAT: 63.57151
CYCLE: 28 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 8.765 HEAT: 63.50163
CYCLE: 29 TIME: 0.105 TIME LEFT: 2.00D GRAD.: 5.350 HEAT: 63.43471
CYCLE: 30 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 2.748 HEAT: 63.37380
CYCLE: 31 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 4.117 HEAT: 63.32032
CYCLE: 32 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 7.697 HEAT: 63.26670
CYCLE: 33 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 10.798 HEAT: 63.18305
CYCLE: 34 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 6.980 HEAT: 63.06108
CYCLE: 35 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 8.955 HEAT: 62.82015
CYCLE: 36 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 12.517 HEAT: 62.60288
CYCLE: 37 TIME: 0.121 TIME LEFT: 2.00D GRAD.: 7.436 HEAT: 62.49886
CYCLE: 38 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 4.564 HEAT: 62.37949
CYCLE: 39 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 6.476 HEAT: 62.21995
CYCLE: 40 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 15.433 HEAT: 62.04073
CYCLE: 41 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 11.252 HEAT: 61.85307
CYCLE: 42 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 12.119 HEAT: 61.45087
CYCLE: 43 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 12.130 HEAT: 61.39617
CYCLE: 44 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 4.524 HEAT: 61.22100
CYCLE: 45 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 4.863 HEAT: 61.08267
CYCLE: 46 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 12.216 HEAT: 60.96180
CYCLE: 47 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 7.112 HEAT: 60.84870
CYCLE: 48 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 4.425 HEAT: 60.69041
CYCLE: 49 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 9.017 HEAT: 60.62258
CYCLE: 50 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 5.978 HEAT: 60.56519
CYCLE: 51 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 2.329 HEAT: 60.52184
CYCLE: 52 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 1.746 HEAT: 60.51236
CYCLE: 53 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.626 HEAT: 60.50423
CYCLE: 54 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 0.850 HEAT: 60.50085
GRADIENT = 0.84993 IS LESS THAN CUTOFF = 1.00000
-------------------------------------------------------------------------------
PM7 CHARGE=0 THREADS=1
Fails to write "JOB ENDED NORMALLY" or "MOPAC DONE" in the out file on a Mac
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC v22.0.6 MacOS
Thu Apr 13 11:25:54 2023
FINAL HEAT OF FORMATION = 60.50085 KCAL/MOL = 253.13555 KJ/MOL
COSMO AREA = 441.57 SQUARE ANGSTROMS
COSMO VOLUME = 535.23 CUBIC ANGSTROMS
GRADIENT NORM = 0.84993 = 0.11065 PER ATOM
IONIZATION POTENTIAL = 9.196636 EV
HOMO LUMO ENERGIES (EV) = -9.197 -0.530
NO. OF FILLED LEVELS = 77
MOLECULAR WEIGHT = 399.5346 POINT GROUP: C1
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 42 H 41 15.48959
H 57 H 36 10.57006
H 47 H 37 6.84965
SCF CALCULATIONS = 64
WALL-CLOCK TIME = 1.883 SECONDS
COMPUTATION TIME = 1.868 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 13.82600000 17.56700000 16.23200000
2 C 17.48600000 16.95800000 17.50400000
3 C 19.22600000 16.57800000 15.57800000
4 C 15.27000000 17.83500000 16.53200000
5 C 17.51100000 18.47600000 15.56800000
6 C 16.05500000 18.24000000 15.23400000
7 C 20.00600000 15.43500000 16.19000000
8 C 20.24300000 14.19200000 15.47300000
9 C 20.56300000 15.54500000 17.48900000
10 C 13.41100000 17.09800000 14.94500000
11 C 21.03500000 13.12800000 16.11400000
12 C 21.33400000 11.81000000 15.41000000
13 C 21.52500000 13.39900000 17.42600000
14 C 22.78500000 11.63400000 14.92700000
15 C 23.26000000 12.61500000 13.89100000
16 C 23.03400000 12.40700000 12.49800000
17 C 23.96600000 13.82300000 14.30700000
18 C 23.50600000 13.39900000 11.50500000
19 C 24.42300000 14.78500000 13.34600000
20 C 12.82700000 17.77300000 17.26900000
21 C 24.19800000 14.58600000 11.93500000
22 C 12.04400000 16.83400000 14.65900000
23 C 11.43300000 17.50300000 16.99900000
24 C 11.03300000 17.03600000 15.70100000
25 C 11.67800000 16.35900000 13.29300000
26 C 15.98600000 16.59700000 17.21900000
27 N 18.17600000 17.28200000 16.22900000
28 N 21.28600000 14.57500000 18.08600000
29 N 11.84700000 17.44000000 12.27200000
30 O 19.60200000 16.88800000 14.45000000
31 H 14.15166290 * 16.90796567 * 14.17786738 *
32 H 13.12683400 * 18.12376946 * 18.24090410 *
33 H 15.34071079 * 18.68964082 * 17.24767640 *
34 H 19.86090971 * 14.06111663 * 14.47227800 *
35 H 20.43582154 * 16.46130076 * 18.07751877 *
36 H 22.12030299 * 12.66828510 * 17.97404881 *
37 H 22.51586803 * 11.53479756 * 12.14306787 *
38 H 24.13280743 * 13.99646535 * 15.35781923 *
39 H 23.31827808 * 13.21659478 * 10.46308702 *
40 H 24.93384835 * 15.67409957 * 13.68430091 *
41 H 24.53628910 * 15.31390137 * 11.21892976 *
42 H 10.69784164 * 17.65297535 * 17.77282369 *
43 H 9.99956680 * 16.83051992 * 15.48593814 *
44 H 17.98615901 * 16.10184046 * 17.99868432 *
45 H 17.55032539 * 17.83645101 * 18.17779879 *
46 H 18.08971913 * 18.71273644 * 14.64255079 *
47 H 17.63731456 * 19.33473645 * 16.26267953 *
48 H 15.97206810 * 17.43259650 * 14.48066230 *
49 H 15.60255292 * 19.14278957 * 14.79044382 *
50 H 20.65298072 * 11.70371716 * 14.53941677 *
51 H 21.08051113 * 10.97602918 * 16.09599890 *
52 H 23.46282499 * 11.67757130 * 15.80788570 *
53 H 22.89531890 * 10.60156412 * 14.52860877 *
54 H 10.62441139 * 16.00474345 * 13.23667169 *
55 H 12.30777701 * 15.49444361 * 12.98080293 *
56 H 12.79693769 * 17.77359593 * 12.25100677 *
57 H 11.24079363 * 18.21855653 * 12.47111207 *
58 H 15.47180379 * 16.34138203 * 18.15421995 *
59 H 15.92572241 * 15.72414618 * 16.55245725 *
CARTESIAN COORDINATES
1 C 13.826000000 17.567000000 16.232000000
2 C 17.486000000 16.958000000 17.504000000
3 C 19.226000000 16.578000000 15.578000000
4 C 15.270000000 17.835000000 16.532000000
5 C 17.511000000 18.476000000 15.568000000
6 C 16.055000000 18.240000000 15.234000000
7 C 20.006000000 15.435000000 16.190000000
8 C 20.243000000 14.192000000 15.473000000
9 C 20.563000000 15.545000000 17.489000000
10 C 13.411000000 17.098000000 14.945000000
11 C 21.035000000 13.128000000 16.114000000
12 C 21.334000000 11.810000000 15.410000000
13 C 21.525000000 13.399000000 17.426000000
14 C 22.785000000 11.634000000 14.927000000
15 C 23.260000000 12.615000000 13.891000000
16 C 23.034000000 12.407000000 12.498000000
17 C 23.966000000 13.823000000 14.307000000
18 C 23.506000000 13.399000000 11.505000000
19 C 24.423000000 14.785000000 13.346000000
20 C 12.827000000 17.773000000 17.269000000
21 C 24.198000000 14.586000000 11.935000000
22 C 12.044000000 16.834000000 14.659000000
23 C 11.433000000 17.503000000 16.999000000
24 C 11.033000000 17.036000000 15.701000000
25 C 11.678000000 16.359000000 13.293000000
26 C 15.986000000 16.597000000 17.219000000
27 N 18.176000000 17.282000000 16.229000000
28 N 21.286000000 14.575000000 18.086000000
29 N 11.847000000 17.440000000 12.272000000
30 O 19.602000000 16.888000000 14.450000000
31 H 14.151662899 16.907965666 14.177867384
32 H 13.126833998 18.123769464 18.240904101
33 H 15.340710794 18.689640825 17.247676397
34 H 19.860909706 14.061116633 14.472277996
35 H 20.435821536 16.461300757 18.077518770
36 H 22.120302989 12.668285098 17.974048811
37 H 22.515868035 11.534797556 12.143067872
38 H 24.132807429 13.996465349 15.357819227
39 H 23.318278085 13.216594783 10.463087023
40 H 24.933848351 15.674099566 13.684300911
41 H 24.536289097 15.313901366 11.218929765
42 H 10.697841640 17.652975352 17.772823688
43 H 9.999566795 16.830519917 15.485938136
44 H 17.986159010 16.101840462 17.998684322
45 H 17.550325394 17.836451009 18.177798787
46 H 18.089719129 18.712736440 14.642550787
47 H 17.637314557 19.334736446 16.262679528
48 H 15.972068100 17.432596504 14.480662297
49 H 15.602552916 19.142789573 14.790443816
50 H 20.652980719 11.703717157 14.539416772
51 H 21.080511126 10.976029181 16.095998900
52 H 23.462824988 11.677571298 15.807885699
53 H 22.895318899 10.601564122 14.528608768
54 H 10.624411392 16.004743455 13.236671691
55 H 12.307777006 15.494443614 12.980802934
56 H 12.796937691 17.773595927 12.251006766
57 H 11.240793630 18.218556531 12.471112071
58 H 15.471803786 16.341382025 18.154219953
59 H 15.925722405 15.724146181 16.552457246
Empirical Formula: C26 H29 N3 O = 59 atoms
MOLECULAR POINT GROUP : C1
EIGENVALUES
-35.65277 -35.35837 -35.33516 -30.18730 -29.75100 -29.45364 -28.54545 -28.42478
-27.40825 -26.56713 -26.19625 -26.11073 -25.52201 -24.97830 -24.48883 -23.43841
-23.13510 -22.53014 -22.32126 -21.61393 -21.42819 -20.94272 -20.65999 -20.02148
-19.58427 -19.44609 -18.82556 -17.72834 -17.42007 -17.22195 -17.11774 -17.06578
-16.51562 -16.19414 -15.78915 -15.73840 -15.55241 -15.41380 -15.38078 -15.01838
-14.99740 -14.90137 -14.63025 -14.47289 -14.34519 -14.28922 -14.25048 -13.94421
-13.88998 -13.83425 -13.73108 -13.47823 -13.40513 -13.33205 -13.04642 -12.84714
-12.67079 -12.58426 -12.49319 -12.41901 -12.30245 -12.25773 -11.90910 -11.71871
-11.68126 -11.63276 -11.37843 -10.73149 -10.46027 -10.05793 -9.97810 -9.86350
-9.59924 -9.31249 -9.27208 -9.23425 -9.19664 -0.53010 -0.29029 -0.18965
-0.03373 0.23263 0.30478 1.18508 1.39766 2.06948 2.12688 2.48017
3.06181 3.26726 3.32946 3.39435 3.44800 3.71159 3.77706 3.80821
3.83817 3.95160 4.01172 4.04682 4.08069 4.18235 4.21111 4.30593
4.42616 4.44840 4.64549 4.69670 4.78745 4.79595 4.87382 4.88483
4.99970 5.01280 5.12145 5.15872 5.16460 5.22395 5.31672 5.32812
5.37976 5.39747 5.44338 5.49937 5.59486 5.62668 5.66453 5.68493
5.74395 5.78660 5.82473 5.84931 5.86652 5.98523 5.98640 6.02048
6.08031 6.08760 6.13433 6.14969 6.22435 6.27161 6.30894 6.35874
6.37897 6.40091 6.41845 6.54616 7.03458
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C 0.002887 3.9971 1.09504 2.90207
2 C -0.036564 4.0366 1.07390 2.96266
3 C 0.595151 3.4048 1.08468 2.32017
4 C -0.115047 4.1150 1.07073 3.04432
5 C -0.033237 4.0332 1.06958 2.96366
6 C -0.306073 4.3061 1.06879 3.23728
7 C -0.187404 4.1874 1.09920 3.08821
8 C -0.039535 4.0395 1.12026 2.91928
9 C 0.049173 3.9508 1.10030 2.85053
10 C -0.198348 4.1983 1.09522 3.10313
11 C -0.073462 4.0735 1.10082 2.97265
12 C -0.257310 4.2573 1.05742 3.19989
13 C 0.035540 3.9645 1.10842 2.85604
14 C -0.280919 4.2809 1.05626 3.22466
15 C 0.012354 3.9876 1.08873 2.89892
16 C -0.175364 4.1754 1.10343 3.07193
17 C -0.167718 4.1677 1.10379 3.06393
18 C -0.130513 4.1305 1.10837 3.02214
19 C -0.126587 4.1266 1.10080 3.02579
20 C -0.180281 4.1803 1.10329 3.07699
21 C -0.151455 4.1515 1.09999 3.05147
22 C -0.036046 4.0360 1.09785 2.93820
23 C -0.122959 4.1230 1.10238 3.02058
24 C -0.172771 4.1728 1.10379 3.06898
25 C -0.125546 4.1255 1.06530 3.06025
26 C -0.285818 4.2858 1.07861 3.20721
27 N -0.549457 5.5495 1.59674 3.95272
28 N -0.372864 5.3729 1.74832 3.62454
29 N -0.618418 5.6184 1.64919 3.96923
30 O -0.516843 6.5168 1.88770 4.62915
31 H 0.155909 0.8441 0.84409
32 H 0.148651 0.8513 0.85135
33 H 0.144147 0.8559 0.85585
34 H 0.170157 0.8298 0.82984
35 H 0.172426 0.8276 0.82757
36 H 0.167484 0.8325 0.83252
37 H 0.142365 0.8576 0.85764
38 H 0.146873 0.8531 0.85313
39 H 0.141076 0.8589 0.85892
40 H 0.147760 0.8522 0.85224
41 H 0.147651 0.8523 0.85235
42 H 0.148009 0.8520 0.85199
43 H 0.148583 0.8514 0.85142
44 H 0.137393 0.8626 0.86261
45 H 0.137329 0.8627 0.86267
46 H 0.165147 0.8349 0.83485
47 H 0.131391 0.8686 0.86861
48 H 0.156883 0.8431 0.84312
49 H 0.147501 0.8525 0.85250
50 H 0.156059 0.8439 0.84394
51 H 0.149212 0.8508 0.85079
52 H 0.150608 0.8494 0.84939
53 H 0.151789 0.8482 0.84821
54 H 0.152535 0.8475 0.84747
55 H 0.158831 0.8412 0.84117
56 H 0.246614 0.7534 0.75339
57 H 0.246190 0.7538 0.75381
58 H 0.142251 0.8577 0.85775
59 H 0.154613 0.8454 0.84539
DIPOLE X Y Z TOTAL
POINT-CHG. -2.038 -1.458 2.730 3.706
HYBRID -0.091 0.545 -0.059 0.556
SUM -2.129 -0.913 2.671 3.536
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 C 1.09504 0.97045 0.96177 0.96985
2 C 1.07390 0.96180 1.12400 0.87686
3 C 1.08468 0.75177 0.77826 0.79014
4 C 1.07073 0.95849 1.05214 1.03369
5 C 1.06958 0.96934 0.89546 1.09886
6 C 1.06879 1.01695 1.15959 1.06074
7 C 1.09920 1.06993 1.00642 1.01186
8 C 1.12026 0.93543 0.94045 1.04340
9 C 1.10030 0.90888 0.99266 0.94899
10 C 1.09522 1.02687 1.03780 1.03847
11 C 1.10082 1.00302 0.98457 0.98506
12 C 1.05742 1.04093 1.03387 1.12508
13 C 1.10842 0.96020 0.94261 0.95322
14 C 1.05626 1.02503 1.10211 1.09753
15 C 1.08873 0.97116 0.96583 0.96193
16 C 1.10343 1.03720 1.04992 0.98482
17 C 1.10379 1.01065 0.98616 1.06712
18 C 1.10837 0.98873 0.97991 1.05350
19 C 1.10080 1.00440 1.03781 0.98357
20 C 1.10329 0.98437 1.03715 1.05547
21 C 1.09999 1.01076 1.02356 1.01715
22 C 1.09785 0.97609 0.98176 0.98035
23 C 1.10238 1.01683 0.98179 1.02195
24 C 1.10379 1.05954 1.02525 0.98419
25 C 1.06530 1.16060 0.99498 0.90467
26 C 1.07861 1.00435 1.06994 1.13292
27 N 1.59674 1.36379 1.33917 1.24976
28 N 1.74832 1.17119 1.07718 1.37617
29 N 1.64919 1.22616 1.23272 1.51034
30 O 1.88770 1.65871 1.69662 1.27381
31 H 0.84409
32 H 0.85135
33 H 0.85585
34 H 0.82984
35 H 0.82757
36 H 0.83252
37 H 0.85764
38 H 0.85313
39 H 0.85892
40 H 0.85224
41 H 0.85235
42 H 0.85199
43 H 0.85142
44 H 0.86261
45 H 0.86267
46 H 0.83485
47 H 0.86861
48 H 0.84312
49 H 0.85250
50 H 0.84394
51 H 0.85079
52 H 0.84939
53 H 0.84821
54 H 0.84747
55 H 0.84117
56 H 0.75339
57 H 0.75381
58 H 0.85775
59 H 0.84539
**********************
* *
* JOB ENDED NORMALLY *
* *
**********************
TOTAL JOB TIME: 1.89 SECONDS
== MOPAC DONE ==
|
