1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
|
*******************************************************************************
** Site#: 6541 For non-commercial use only Version 16.093M 64BITS**
*******************************************************************************
** Cite this program as: MOPAC2016, Version: 16.093M, James J. P. Stewart, **
** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 229**
*******************************************************************************
** **
** MOPAC2016 **
** **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Wed Aug 17 14:28:26 2016 *
* PM7 - The PM7 Hamiltonian to be used
* PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES
* BFGS - USE THE BFGS GEOMETRY OPTIMIZER
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
*******************************************************************************
PM7 BFGS PRECISE
dvb_gopt.out
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.26948000 * 1.41009000 * 0.00000000 *
2 C -1.06475000 * 0.92070000 * 0.00000000 *
3 C -1.32543000 * -0.45703000 * 0.00000000 *
4 C -0.26948000 * -1.41009000 * 0.00000000 *
5 C 1.06475000 * -0.92070000 * 0.00000000 *
6 H -1.90444000 * 1.62760000 * 0.00000000 *
7 H -2.36477000 * -0.81317000 * 0.00000000 *
8 H 1.90444000 * -1.62760000 * 0.00000000 *
9 C -0.60373000 * -2.86992000 * 0.00000000 *
10 C 0.26948000 * -3.89195000 * 0.00000000 *
11 H 1.35517000 * -3.74201000 * 0.00000000 *
12 H -1.68190000 * -3.09000000 * 0.00000000 *
13 H -0.07403000 * -4.93297000 * 0.00000000 *
14 C 0.60373000 * 2.86992000 * 0.00000000 *
15 H 1.68190000 * 3.09000000 * 0.00000000 *
16 C -0.26948000 * 3.89195000 * 0.00000000 *
17 H -1.35517000 * 3.74201000 * 0.00000000 *
18 H 0.07403000 * 4.93297000 * 0.00000000 *
19 C 1.32543000 * 0.45703000 * 0.00000000 *
20 H 2.36477000 * 0.81317000 * 0.00000000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.2695 1.4101 0.0000
2 C -1.0648 0.9207 0.0000
3 C -1.3254 -0.4570 0.0000
4 C -0.2695 -1.4101 0.0000
5 C 1.0648 -0.9207 0.0000
6 H -1.9044 1.6276 0.0000
7 H -2.3648 -0.8132 0.0000
8 H 1.9044 -1.6276 0.0000
9 C -0.6037 -2.8699 0.0000
10 C 0.2695 -3.8920 0.0000
11 H 1.3552 -3.7420 0.0000
12 H -1.6819 -3.0900 0.0000
13 H -0.0740 -4.9330 0.0000
14 C 0.6037 2.8699 0.0000
15 H 1.6819 3.0900 0.0000
16 C -0.2695 3.8920 0.0000
17 H -1.3552 3.7420 0.0000
18 H 0.0740 4.9330 0.0000
19 C 1.3254 0.4570 0.0000
20 H 2.3648 0.8132 0.0000
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)
http://www.springerlink.com/openurl.asp?genre=article&id=doi:10.1007/s00894-012-1667-x
Empirical Formula: C10 H10 = 20 atoms
MOLECULAR POINT GROUP : C2h
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 25
Geometry optimization using BFGS
CYCLE: 1 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 36.710 HEAT: 53.23307
CYCLE: 2 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 33.557 HEAT: 52.67837
CYCLE: 3 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 27.145 HEAT: 52.36951
CYCLE: 4 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 25.495 HEAT: 52.24500
CYCLE: 5 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 21.746 HEAT: 52.15342
CYCLE: 6 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 16.225 HEAT: 51.95991
CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 15.829 HEAT: 51.84770
CYCLE: 8 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 14.101 HEAT: 51.68186
CYCLE: 9 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 18.011 HEAT: 51.67474
CYCLE: 10 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 17.672 HEAT: 51.64992
CYCLE: 11 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 20.718 HEAT: 51.58297
CYCLE: 12 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 9.017 HEAT: 51.43392
CYCLE: 13 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 5.148 HEAT: 51.41919
CYCLE: 14 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 6.936 HEAT: 51.39484
CYCLE: 15 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 6.777 HEAT: 51.38564
CYCLE: 16 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 5.982 HEAT: 51.33375
CYCLE: 17 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 5.500 HEAT: 51.32290
CYCLE: 18 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 8.673 HEAT: 51.29950
CYCLE: 19 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 5.200 HEAT: 51.27159
CYCLE: 20 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.619 HEAT: 51.25614
CYCLE: 21 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.821 HEAT: 51.25201
CYCLE: 22 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.081 HEAT: 51.24776
TEST ON GRADIENT SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
CYCLE: 23 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 0.828 HEAT: 51.24586
TEST ON GRADIENT SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
CYCLE: 24 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 0.802 HEAT: 51.24519
TEST ON GRADIENT SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
CYCLE: 25 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 0.577 HEAT: 51.24449
TEST ON GRADIENT SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
CYCLE: 26 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 0.655 HEAT: 51.24445
TEST ON GRADIENT SATISFIED
PETERS TEST SATISFIED
-------------------------------------------------------------------------------
PM7 BFGS PRECISE
dvb_gopt.out
PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC2016 (Version: 16.093M)
Wed Aug 17 14:28:26 2016
No. of days remaining = 229
FINAL HEAT OF FORMATION = 51.24427 KCAL/MOL = 214.40602 KJ/MOL
TOTAL ENERGY = -1361.97388 EV
ELECTRONIC ENERGY = -6928.71660 EV POINT GROUP: C2h
CORE-CORE REPULSION = 5566.74272 EV
COSMO AREA = 183.99 SQUARE ANGSTROMS
COSMO VOLUME = 181.68 CUBIC ANGSTROMS
GRADIENT NORM = 0.21545
IONIZATION POTENTIAL = 8.879936 EV
HOMO LUMO ENERGIES (EV) = -8.880 -0.558
NO. OF FILLED LEVELS = 25
MOLECULAR WEIGHT = 130.1890
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 18 H 13 9.68471
H 20 H 7 4.70634
H 15 H 17 0.03755
SCF CALCULATIONS = 40
WALL-CLOCK TIME = 0.238 SECONDS
COMPUTATION TIME = 0.366 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.28037282 * 1.38002578 * 0.00704042 *
2 C -1.04213833 * 0.92264988 * 0.00719292 *
3 C -1.31903943 * -0.43962722 * 0.00710501 *
4 C -0.28038699 * -1.38001081 * 0.00694814 *
5 C 1.04213753 * -0.92265055 * 0.00704085 *
6 H -1.86471072 * 1.63635698 * 0.00769612 *
7 H -2.35485368 * -0.77604451 * 0.00709252 *
8 H 1.86472250 * -1.63638738 * 0.00754863 *
9 C -0.61480257 * -2.80330649 * 0.00762941 *
10 C 0.27398369 * -3.80089082 * -0.00536525 *
11 H 1.34379243 * -3.66465697 * -0.01785335 *
12 H -1.68742810 * -3.02314193 * 0.01944890 *
13 H -0.01044585 * -4.84234816 * -0.00430105 *
14 C 0.61482376 * 2.80330458 * 0.00760383 *
15 H 1.68725499 * 3.02306080 * 0.01952523 *
16 C -0.27398275 * 3.80089528 * -0.00535591 *
17 H -1.34379152 * 3.66466404 * -0.01793410 *
18 H 0.01044312 * 4.84234062 * -0.00431074 *
19 C 1.31905932 * 0.43960936 * 0.00694846 *
20 H 2.35484888 * 0.77604842 * 0.00695569 *
CARTESIAN COORDINATES
1 C 0.280372823 1.380025782 0.007040423
2 C -1.042138330 0.922649883 0.007192916
3 C -1.319039432 -0.439627222 0.007105006
4 C -0.280386990 -1.380010805 0.006948138
5 C 1.042137532 -0.922650546 0.007040846
6 H -1.864710718 1.636356984 0.007696118
7 H -2.354853682 -0.776044510 0.007092520
8 H 1.864722501 -1.636387377 0.007548626
9 C -0.614802573 -2.803306490 0.007629413
10 C 0.273983690 -3.800890816 -0.005365253
11 H 1.343792434 -3.664656968 -0.017853348
12 H -1.687428102 -3.023141927 0.019448897
13 H -0.010445849 -4.842348163 -0.004301048
14 C 0.614823764 2.803304580 0.007603833
15 H 1.687254992 3.023060802 0.019525225
16 C -0.273982754 3.800895280 -0.005355908
17 H -1.343791517 3.664664043 -0.017934100
18 H 0.010443122 4.842340623 -0.004310743
19 C 1.319059318 0.439609358 0.006948459
20 H 2.354848880 0.776048423 0.006955685
Empirical Formula: C10 H10 = 20 atoms
MOLECULAR POINT GROUP : C2h
EIGENVALUES
-30.74481 -28.46769 -27.04473 -26.08578 -24.50744 -22.37080 -21.02756 -19.68950
-19.11812 -17.21090 -16.63432 -15.33677 -15.00704 -14.93401 -14.22515 -13.89388
-13.71930 -13.22079 -12.20215 -11.94575 -11.92064 -11.66759 -10.59244 -9.90820
-8.87994 -0.55807 0.22037 0.78458 1.65832 2.76113 3.87115 4.19178
4.38096 4.79215 5.07697 5.11806 5.20564 5.55562 5.57329 5.69796
5.76086 5.88746 5.97679 6.05879 6.11635 6.22587 6.26363 6.28530
6.47741 6.51021
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C -0.007595 4.0076 1.06406 2.94354
2 C -0.148769 4.1488 1.08416 3.06461
3 C -0.158224 4.1582 1.08585 3.07237
4 C -0.007590 4.0076 1.06405 2.94354
5 C -0.148771 4.1488 1.08416 3.06461
6 H 0.154330 0.8457 0.84567
7 H 0.152543 0.8475 0.84746
8 H 0.154335 0.8457 0.84567
9 C -0.133545 4.1335 1.08507 3.04847
10 C -0.298583 4.2986 1.09654 3.20204
11 H 0.145611 0.8544 0.85439
12 H 0.148406 0.8516 0.85159
13 H 0.145819 0.8542 0.85418
14 C -0.133536 4.1335 1.08504 3.04850
15 H 0.148383 0.8516 0.85162
16 C -0.298567 4.2986 1.09655 3.20202
17 H 0.145612 0.8544 0.85439
18 H 0.145817 0.8542 0.85418
19 C -0.158219 4.1582 1.08586 3.07236
20 H 0.152542 0.8475 0.84746
DIPOLE X Y Z TOTAL
POINT-CHG. -0.000 -0.000 0.003 0.003
HYBRID 0.000 0.000 -0.002 0.002
SUM -0.000 -0.000 0.001 0.001
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 C 1.06406 0.98176 0.97172 0.99006
2 C 1.08416 1.03913 1.02531 1.00018
3 C 1.08585 1.06990 0.99624 1.00623
4 C 1.06405 0.98176 0.97172 0.99006
5 C 1.08416 1.03913 1.02531 1.00017
6 H 0.84567
7 H 0.84746
8 H 0.84567
9 C 1.08507 1.08247 0.97651 0.98949
10 C 1.09654 1.10318 1.08478 1.01408
11 H 0.85439
12 H 0.85159
13 H 0.85418
14 C 1.08504 1.08247 0.97652 0.98950
15 H 0.85162
16 C 1.09655 1.10317 1.08478 1.01406
17 H 0.85439
18 H 0.85418
19 C 1.08586 1.06989 0.99624 1.00623
20 H 0.84746
**********************
* *
* JOB ENDED NORMALLY *
* *
**********************
TOTAL JOB TIME: 0.24 SECONDS
== MOPAC DONE ==
|
