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
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
|
*******************************************************************************
** Cite this program as: MOPAC2016, Version: 21.298M, James J. P. Stewart, **
** web-site: HTTP://OpenMOPAC.net. **
*******************************************************************************
** **
** MOPAC2016 **
** **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Fri Oct 29 13:45:34 2021 *
* UHF - UNRESTRICTED HARTREE-FOCK CALCULATION
* MS= - IN MECI, MAGNETIC COMPONENT OF SPIN = 1.5
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
*******************************************************************************
UHF MS=1.5
comment1
comment2
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 N 0.00000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 N 0.0000 0.0000 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)
https://link.springer.com/article/10.1007/s00894-012-1667-x
Empirical Formula: N = 1 atoms
MOLECULAR POINT GROUP : R3
UHF CALCULATION, NO. OF ALPHA ELECTRONS = 4
NO. OF BETA ELECTRONS = 1
Geometry optimization using EF
GRADIENT = 0.00000 IS LESS THAN CUTOFF = 1.00000
-------------------------------------------------------------------------------
UHF MS=1.5
comment1
comment2
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC2016 (Version: 21.298M)
Fri Oct 29 13:45:34 2021
FINAL HEAT OF FORMATION = 113.00000 KCAL/MOL = 472.79200 KJ/MOL
COSMO AREA = 42.08 SQUARE ANGSTROMS
COSMO VOLUME = 25.67 CUBIC ANGSTROMS
IONIZATION POTENTIAL = 14.093314 EV
ALPHA SOMO LUMO (EV) = -14.093
BETA SOMO LUMO (EV) = -21.026 0.027
NO. OF ALPHA ELECTRONS = 4
NO. OF BETA ELECTRONS = 1
MOLECULAR WEIGHT = 14.0067 POINT GROUP: R3
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 0.008 SECONDS
COMPUTATION TIME = 0.009 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 N 0.00000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
1 N 0.000000000 0.000000000 0.000000000
Empirical Formula: N = 1 atoms
MOLECULAR POINT GROUP : R3
ALPHA EIGENVALUES
-29.95821 -14.09331 -14.09331 -14.09331
BETA EIGENVALUES
-21.02591 0.02702 0.02702 0.02702
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 N 0.000000 5.0000 2.00000 3.00000
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
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 N 2.00000 1.00000 1.00000 1.00000
(SZ) = 1.500000
(S**2) = 3.750000
ATOMIC ORBITAL SPIN POPULATIONS
Atom Total s px py pz
Atomic
1 N 3.0000 0.000 1.000 1.000 1.000
*******************************************************************************
** Cite this program as: MOPAC2016, Version: 21.298M, James J. P. Stewart, **
** web-site: HTTP://OpenMOPAC.net. **
*******************************************************************************
** **
** MOPAC2016 **
** **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Fri Oct 29 13:45:34 2021 *
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* C.I.=(N,M) - 1 DOUBLY FILLED LEVELS USED IN A C.I. INVOLVING 3 M.O.'S
* MS= - IN MECI, MAGNETIC COMPONENT OF SPIN = 1.5
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
* MECI - M.E.C.I. WORKING TO BE PRINTED
*******************************************************************************
RHF MS=1.5 C.I.=(3,1) MECI
comment1
comment2
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 N 0.00000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 N 0.0000 0.0000 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)
https://link.springer.com/article/10.1007/s00894-012-1667-x
Empirical Formula: N = 1 atoms
MOLECULAR POINT GROUP : R3
THERE ARE 2 DOUBLY FILLED LEVELS
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 2
NO. OF SINGLY OCCUPIED LEVELS = 1
Geometry optimization using EF
GRADIENT = 0.00000 IS LESS THAN CUTOFF = 1.00000
-------------------------------------------------------------------------------
RHF MS=1.5 C.I.=(3,1) MECI
comment1
comment2
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC2016 (Version: 21.298M)
Fri Oct 29 13:45:34 2021
FINAL HEAT OF FORMATION = 113.00000 KCAL/MOL = 472.79200 KJ/MOL
COSMO AREA = 42.08 SQUARE ANGSTROMS
COSMO VOLUME = 25.67 CUBIC ANGSTROMS
IONIZATION POTENTIAL = 13.138217 EV STATE: 1 QUARTET S(u)
HOMO (SOMO) LUMO (EV) = -10.750 ( -7.033) -3.316
NO. OF FILLED LEVELS = 2
AND NO. OF OPEN LEVELS = 1
MOLECULAR WEIGHT = 14.0067 POINT GROUP: R3
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 0.016 SECONDS
COMPUTATION TIME = 0.017 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 N 0.00000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
1 N 0.000000000 0.000000000 0.000000000
Empirical Formula: N = 1 atoms
MOLECULAR POINT GROUP : R3
EIGENVALUES
-25.49206 -10.75048 -7.03315 -3.31582
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 N 0.000000 5.0000 2.00000 3.00000
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
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 N 2.00000 1.00000 1.00000 1.00000
MULTI-ELECTRON CONFIGURATION INTERACTION CALCULATION
COMPONENT OF SPIN = 1.5
NO OF CONFIGURATIONS CONSIDERED = 1
CONFIGURATIONS CONSIDERED IN C.I.
M.O. NUMBER : 2 3 4
ENERGY
1 1 1 1
-6.8729 0 0 0
STATE ENERGY (EV) Q.N. SPIN SYMMETRY POLARIZATION
ABSOLUTE RELATIVE X Y Z
1+ -6.872921 0.000000 1+ QUARTET S(u)
'RELATIVE ENERGY' Is relative to the lowest state calculated.
This may or may not be the ground state.
The "+" symbol indicates the root used.
*******************************************************************************
** Cite this program as: MOPAC2016, Version: 21.298M, James J. P. Stewart, **
** web-site: HTTP://OpenMOPAC.net. **
*******************************************************************************
** **
** MOPAC2016 **
** **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Fri Oct 29 13:45:34 2021 *
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* OPEN(M,N) - THERE ARE 3 ELECTRONS IN 3 LEVELS
* MS= - IN MECI, MAGNETIC COMPONENT OF SPIN = 1.5
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
* MECI - M.E.C.I. WORKING TO BE PRINTED
*******************************************************************************
RHF MS=1.5 OPEN(3,3) MECI
comment1
comment2
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 N 0.00000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 N 0.0000 0.0000 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)
https://link.springer.com/article/10.1007/s00894-012-1667-x
Empirical Formula: N = 1 atoms
MOLECULAR POINT GROUP : R3
THERE ARE 1 DOUBLY FILLED LEVELS
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 1
NO. OF SINGLY OCCUPIED LEVELS = 3
Geometry optimization using EF
GRADIENT = 0.00000 IS LESS THAN CUTOFF = 1.00000
-------------------------------------------------------------------------------
RHF MS=1.5 OPEN(3,3) MECI
comment1
comment2
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC2016 (Version: 21.298M)
Fri Oct 29 13:45:34 2021
FINAL HEAT OF FORMATION = 113.00000 KCAL/MOL = 472.79200 KJ/MOL
COSMO AREA = 42.08 SQUARE ANGSTROMS
COSMO VOLUME = 25.67 CUBIC ANGSTROMS
GRADIENT NORM = 0.00000 = 0.00000 PER ATOM
NO. OF FILLED LEVELS = 1
AND NO. OF OPEN LEVELS = 3
MOLECULAR WEIGHT = 14.0067 POINT GROUP: R3
SCF CALCULATIONS = 5
WALL-CLOCK TIME = 0.027 SECONDS
COMPUTATION TIME = 0.028 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 N 0.00000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
1 N 0.000000000 0.000000000 0.000000000
Empirical Formula: N = 1 atoms
MOLECULAR POINT GROUP : R3
EIGENVALUES
-25.49206 -7.03315 -7.03315 -7.03315
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 N 0.000000 5.0000 2.00000 3.00000
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
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 N 2.00000 1.00000 1.00000 1.00000
MULTI-ELECTRON CONFIGURATION INTERACTION CALCULATION
COMPONENT OF SPIN = 1.5
NO OF CONFIGURATIONS CONSIDERED = 1
CONFIGURATIONS CONSIDERED IN C.I.
M.O. NUMBER : 2 3 4
ENERGY
1 1 1 1
-10.5902 0 0 0
STATE ENERGY (EV) Q.N. SPIN SYMMETRY POLARIZATION
ABSOLUTE RELATIVE X Y Z
1+ -10.590250 0.000000 1+ QUARTET S(u)
'RELATIVE ENERGY' Is relative to the lowest state calculated.
This may or may not be the ground state.
The "+" symbol indicates the root used.
**********************
* *
* JOB ENDED NORMALLY *
* *
**********************
TOTAL JOB TIME: 0.06 SECONDS
== MOPAC DONE ==
|
