WebMO Job Summary

262353: C12H15(+1) 1-phenyl-cyclohexyl cation Cs, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C12H15(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -466.186803124 Hartree
Dipole Moment 1.0892 Debye
Server class (263298)
CPU time 639.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.2057895 0.07357721788
b 0.5656305 0.01886740259
c 0.4839488 0.01614279436

Partial Charges

Atom Symbol Charge
1 C -0.292748  
2 C 0.963303  
3 C 0.138877  
4 C -0.159190  
5 C -0.300470  
6 C 0.058534  
7 C -0.300470  
8 C -0.159190  
9 H 0.118931  
10 H 0.132574  
11 H 0.144236  
12 H 0.132574  
13 H 0.118931  
14 C -0.292748  
15 C -0.291667  
16 C -0.196666  
17 C -0.291667  
18 H 0.138681  
19 H 0.150701  
20 H 0.151555  
21 H 0.136794  
22 H 0.138681  
23 H 0.150701  
24 H 0.173728  
25 H 0.131143  
26 H 0.131143  
27 H 0.173728  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.41658
2 - 2 - -10.3661
3 - 2 - -10.35776
4 - 2 - -10.35774
5 - 2 - -10.35728
6 - 2 - -10.3396
7 - 2 - -10.33958
8 - 2 - -10.33833
9 - 2 - -10.33831
10 - 2 - -10.32152
11 - 2 - -10.32152
12 - 2 - -10.30399
13 - 2 - -1.04815
14 - 2 - -1.00962
15 - 2 - -0.94383
16 - 2 - -0.92753
17 - 2 - -0.90719
18 - 2 - -0.88931
19 - 2 - -0.80608
20 - 2 - -0.79214
21 - 2 - -0.76124
22 - 2 - -0.74111
23 - 2 - -0.71418
24 - 2 - -0.68791
25 - 2 - -0.64405
26 - 2 - -0.63918
27 - 2 - -0.62132
28 - 2 - -0.60156
29 - 2 - -0.59254
30 - 2 - -0.59103
31 - 2 - -0.58837
32 - 2 - -0.56108
33 - 2 - -0.56001
34 - 2 - -0.54225
35 - 2 - -0.53059
36 - 2 - -0.52505
37 - 2 - -0.51275
38 - 2 - -0.50466
39 - 2 - -0.48455
40 - 2 - -0.47443
41 - 2 - -0.46912
42 - 2 - -0.44145
43 - 2 - -0.42943
44 - 0 - -0.28601
45 - 0 - -0.17797
46 - 0 - -0.15322
47 - 0 - -0.12404
48 - 0 - -0.10348
49 - 0 - -0.10252
50 - 0 - -0.09779
51 - 0 - -0.0879
52 - 0 - -0.08373
53 - 0 - -0.07787
54 - 0 - -0.06639
55 - 0 - -0.06545
56 - 0 - -0.0561
57 - 0 - -0.0541
58 - 0 - -0.05326
59 - 0 - -0.04233
60 - 0 - -0.03413
61 - 0 - -0.03343
62 - 0 - -0.03172
63 - 0 - -0.02216
64 - 0 - -0.01876
65 - 0 - -0.0163
66 - 0 - -0.01285
67 - 0 - 0.00296
68 - 0 - 0.00301
69 - 0 - 0.00627
70 - 0 - 0.01084
71 - 0 - 0.01501
72 - 0 - 0.01617
73 - 0 - 0.02915
74 - 0 - 0.03092
75 - 0 - 0.03975
76 - 0 - 0.04118
77 - 0 - 0.0424
78 - 0 - 0.04547
79 - 0 - 0.05134
80 - 0 - 0.05233
81 - 0 - 0.05567
82 - 0 - 0.05591
83 - 0 - 0.06271
84 - 0 - 0.0657
85 - 0 - 0.06887
86 - 0 - 0.0699
87 - 0 - 0.07908
88 - 0 - 0.08252
89 - 0 - 0.08344
90 - 0 - 0.09385
91 - 0 - 0.09628
92 - 0 - 0.09744
93 - 0 - 0.0998
94 - 0 - 0.10208
95 - 0 - 0.11168
96 - 0 - 0.11713
97 - 0 - 0.11844
98 - 0 - 0.12286
99 - 0 - 0.12848
100 - 0 - 0.12931
101 - 0 - 0.13141
102 - 0 - 0.13511
103 - 0 - 0.13998
104 - 0 - 0.14583
105 - 0 - 0.15444
106 - 0 - 0.1605
107 - 0 - 0.16449
108 - 0 - 0.16962
109 - 0 - 0.17957
110 - 0 - 0.1825
111 - 0 - 0.19127
112 - 0 - 0.19452
113 - 0 - 0.19674
114 - 0 - 0.20152
115 - 0 - 0.22095
116 - 0 - 0.22341
117 - 0 - 0.23151
118 - 0 - 0.2367
119 - 0 - 0.25178
120 - 0 - 0.26342
121 - 0 - 0.28976
122 - 0 - 0.30412
123 - 0 - 0.30607
124 - 0 - 0.30761
125 - 0 - 0.31412
126 - 0 - 0.32728
127 - 0 - 0.33238
128 - 0 - 0.34894
129 - 0 - 0.35774
130 - 0 - 0.36392
131 - 0 - 0.36919
132 - 0 - 0.38123
133 - 0 - 0.3854
134 - 0 - 0.38935
135 - 0 - 0.39932
136 - 0 - 0.40416
137 - 0 - 0.40821
138 - 0 - 0.41433
139 - 0 - 0.42473
140 - 0 - 0.43315
141 - 0 - 0.43992
142 - 0 - 0.44118
143 - 0 - 0.44973
144 - 0 - 0.46325
145 - 0 - 0.46404
146 - 0 - 0.47706
147 - 0 - 0.48243
148 - 0 - 0.48521
149 - 0 - 0.49003
150 - 0 - 0.50014
151 - 0 - 0.50698
152 - 0 - 0.50787
153 - 0 - 0.51363
154 - 0 - 0.51382
155 - 0 - 0.52767
156 - 0 - 0.5363
157 - 0 - 0.54622
158 - 0 - 0.5485
159 - 0 - 0.56031
160 - 0 - 0.56178
161 - 0 - 0.56573
162 - 0 - 0.57371
163 - 0 - 0.5816
164 - 0 - 0.59568
165 - 0 - 0.60449
166 - 0 - 0.60903
167 - 0 - 0.61242
168 - 0 - 0.61313
169 - 0 - 0.61572
170 - 0 - 0.62902
171 - 0 - 0.63869
172 - 0 - 0.64271
173 - 0 - 0.65456
174 - 0 - 0.66437
175 - 0 - 0.66608
176 - 0 - 0.66749
177 - 0 - 0.67756
178 - 0 - 0.68699
179 - 0 - 0.69263
180 - 0 - 0.69778
181 - 0 - 0.70176
182 - 0 - 0.70857
183 - 0 - 0.73283
184 - 0 - 0.7374
185 - 0 - 0.76246
186 - 0 - 0.77031
187 - 0 - 0.7958
188 - 0 - 0.80182
189 - 0 - 0.80951
190 - 0 - 0.81942
191 - 0 - 0.84827
192 - 0 - 0.85574
193 - 0 - 0.88547
194 - 0 - 0.9043
195 - 0 - 0.91371
196 - 0 - 0.93106
197 - 0 - 0.94021
198 - 0 - 0.9455
199 - 0 - 0.96055
200 - 0 - 0.98896
201 - 0 - 0.99061
202 - 0 - 1.00276
203 - 0 - 1.01022
204 - 0 - 1.063
205 - 0 - 1.06682
206 - 0 - 1.08225
207 - 0 - 1.08449
208 - 0 - 1.11065
209 - 0 - 1.11643
210 - 0 - 1.12465
211 - 0 - 1.12795
212 - 0 - 1.13225
213 - 0 - 1.14401
214 - 0 - 1.15539
215 - 0 - 1.16744
216 - 0 - 1.17533
217 - 0 - 1.18822
218 - 0 - 1.19497
219 - 0 - 1.20007
220 - 0 - 1.20198
221 - 0 - 1.21705
222 - 0 - 1.22211
223 - 0 - 1.2357
224 - 0 - 1.26272
225 - 0 - 1.2655
226 - 0 - 1.27531
227 - 0 - 1.28058
228 - 0 - 1.28863
229 - 0 - 1.30195
230 - 0 - 1.30202
231 - 0 - 1.33576
232 - 0 - 1.34301
233 - 0 - 1.3677
234 - 0 - 1.378
235 - 0 - 1.39339
236 - 0 - 1.40547
237 - 0 - 1.42737
238 - 0 - 1.45478
239 - 0 - 1.46641
240 - 0 - 1.48455
241 - 0 - 1.52765
242 - 0 - 1.52975
243 - 0 - 1.59501
244 - 0 - 1.60108
245 - 0 - 1.61619
246 - 0 - 1.62508
247 - 0 - 1.64363
248 - 0 - 1.65
249 - 0 - 1.66086
250 - 0 - 1.6969
251 - 0 - 1.72916
252 - 0 - 1.74824
253 - 0 - 1.77452
254 - 0 - 1.77574
255 - 0 - 1.78897
256 - 0 - 1.80694
257 - 0 - 1.84062
258 - 0 - 1.85537
259 - 0 - 1.87513
260 - 0 - 1.92436
261 - 0 - 1.97785
262 - 0 - 2.00966
263 - 0 - 2.03732
264 - 0 - 2.04356
265 - 0 - 2.06674
266 - 0 - 2.08045
267 - 0 - 2.08449
268 - 0 - 2.1072
269 - 0 - 2.1633
270 - 0 - 2.1689
271 - 0 - 2.18366
272 - 0 - 2.1863
273 - 0 - 2.19522
274 - 0 - 2.20126
275 - 0 - 2.22053
276 - 0 - 2.2212
277 - 0 - 2.2401
278 - 0 - 2.25188
279 - 0 - 2.28853
280 - 0 - 2.36087
281 - 0 - 2.38566
282 - 0 - 2.39825
283 - 0 - 2.41751
284 - 0 - 2.42486
285 - 0 - 2.47058
286 - 0 - 2.4914
287 - 0 - 2.4968
288 - 0 - 2.50732
289 - 0 - 2.51962
290 - 0 - 2.57409
291 - 0 - 2.58012
292 - 0 - 2.60927
293 - 0 - 2.61516
294 - 0 - 2.61756
295 - 0 - 2.63288
296 - 0 - 2.65779
297 - 0 - 2.66798
298 - 0 - 2.67088
299 - 0 - 2.67371
300 - 0 - 2.6773
301 - 0 - 2.68309
302 - 0 - 2.70181
303 - 0 - 2.7073
304 - 0 - 2.73101
305 - 0 - 2.7411
306 - 0 - 2.79363
307 - 0 - 2.79724
308 - 0 - 2.8079
309 - 0 - 2.81783
310 - 0 - 2.82517
311 - 0 - 2.85483
312 - 0 - 2.86641
313 - 0 - 2.88764
314 - 0 - 2.92223
315 - 0 - 2.93924
316 - 0 - 2.94376
317 - 0 - 2.94637
318 - 0 - 3.01441
319 - 0 - 3.02025
320 - 0 - 3.0355
321 - 0 - 3.06784
322 - 0 - 3.10075
323 - 0 - 3.1201
324 - 0 - 3.12558
325 - 0 - 3.13736
326 - 0 - 3.15212
327 - 0 - 3.15823
328 - 0 - 3.16403
329 - 0 - 3.17847
330 - 0 - 3.19253
331 - 0 - 3.20255
332 - 0 - 3.21243
333 - 0 - 3.24693
334 - 0 - 3.25327
335 - 0 - 3.25858
336 - 0 - 3.27974
337 - 0 - 3.28997
338 - 0 - 3.31342
339 - 0 - 3.31831
340 - 0 - 3.32309
341 - 0 - 3.35898
342 - 0 - 3.36171
343 - 0 - 3.37136
344 - 0 - 3.39469
345 - 0 - 3.39569
346 - 0 - 3.40031
347 - 0 - 3.41144
348 - 0 - 3.41913
349 - 0 - 3.43102
350 - 0 - 3.44134
351 - 0 - 3.46768
352 - 0 - 3.47273
353 - 0 - 3.48598
354 - 0 - 3.49241
355 - 0 - 3.49295
356 - 0 - 3.50633
357 - 0 - 3.51167
358 - 0 - 3.52556
359 - 0 - 3.52792
360 - 0 - 3.55522
361 - 0 - 3.56741
362 - 0 - 3.56972
363 - 0 - 3.57715
364 - 0 - 3.57795
365 - 0 - 3.59404
366 - 0 - 3.6055
367 - 0 - 3.62726
368 - 0 - 3.63843
369 - 0 - 3.6624
370 - 0 - 3.66391
371 - 0 - 3.71718
372 - 0 - 3.7189
373 - 0 - 3.74468
374 - 0 - 3.754
375 - 0 - 3.77446
376 - 0 - 3.78073
377 - 0 - 3.78766
378 - 0 - 3.79651
379 - 0 - 3.8275
380 - 0 - 3.87235
381 - 0 - 3.91075
382 - 0 - 3.9402
383 - 0 - 4.0274
384 - 0 - 4.08747
385 - 0 - 4.09291
386 - 0 - 4.1034
387 - 0 - 4.12291
388 - 0 - 4.17011
389 - 0 - 4.17512
390 - 0 - 4.18439
391 - 0 - 4.28342
392 - 0 - 4.29774
393 - 0 - 4.33607
394 - 0 - 4.3903
395 - 0 - 4.42
396 - 0 - 4.44264
397 - 0 - 4.4988
398 - 0 - 4.56533
399 - 0 - 4.63898
400 - 0 - 4.8956
401 - 0 - 5.11374
402 - 0 - 23.499
403 - 0 - 23.69098
404 - 0 - 23.7832
405 - 0 - 23.82503
406 - 0 - 23.84015
407 - 0 - 23.84944
408 - 0 - 23.85317
409 - 0 - 23.87286
410 - 0 - 23.92559
411 - 0 - 23.93999
412 - 0 - 24.04842
413 - 0 - 24.05267
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.45579  
2 C 0.39424  
3 C -0.18889  
4 C -0.07118  
5 C -0.20214  
6 C -0.05509  
7 C -0.20214  
8 C -0.07118  
9 H 0.22064  
10 H 0.23706  
11 H 0.23224  
12 H 0.23706  
13 H 0.22064  
14 C -0.45579  
15 C -0.35486  
16 C -0.39997  
17 C -0.35486  
18 H 0.20580  
19 H 0.23251  
20 H 0.23528  
21 H 0.20660  
22 H 0.20580  
23 H 0.23251  
24 H 0.25025  
25 H 0.22550  
26 H 0.22550  
27 H 0.25025  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999128698 - -10.191350649
2 C1 Val(2S) 1.025915297 - -0.389665165
3 C1 Ryd(4S) 0.000821089 - 1.022115469
4 C1 Ryd(3S) 0.000308048 - 0.789631277
5 C1 Ryd(5S) 0.000004196 - 22.998498867
6 C1 Val(2p) 1.121338438 - -0.261449881
7 C1 Ryd(4p) 0.000993857 - 0.427672158
8 C1 Ryd(3p) 0.000310177 - 0.290319443
9 C1 Ryd(5p) 0.000098652 - 3.027309006
10 C1 Val(2p) 1.152922043 - -0.259561740
11 C1 Ryd(4p) 0.004630389 - 0.646513639
12 C1 Ryd(3p) 0.000247157 - 0.293576669
13 C1 Ryd(5p) 0.000063071 - 3.173646766
14 C1 Val(2p) 1.137450796 - -0.258591103
15 C1 Ryd(4p) 0.004334809 - 0.566997803
16 C1 Ryd(3p) 0.000453882 - 0.234670199
17 C1 Ryd(5p) 0.000076106 - 3.349876091
18 C1 Ryd(3d) 0.001357205 - 1.407352149
19 C1 Ryd(4d) 0.000054897 - 3.284916445
20 C1 Ryd(3d) 0.000615142 - 1.237260568
21 C1 Ryd(4d) 0.000241792 - 2.969742899
22 C1 Ryd(3d) 0.002244252 - 1.547866365
23 C1 Ryd(4d) 0.000099776 - 3.406536803
24 C1 Ryd(3d) 0.000616214 - 1.316490074
25 C1 Ryd(4d) 0.000137488 - 3.082725243
26 C1 Ryd(3d) 0.001045891 - 1.461161975
27 C1 Ryd(4d) 0.000280123 - 3.351174349
28 C2 Cor(1S) 1.999064438 - -10.269158139
29 C2 Val(2S) 0.924888493 - -0.370336656
30 C2 Ryd(3S) 0.001074220 - 0.944521132
31 C2 Ryd(4S) 0.000239853 - 1.683514302
32 C2 Ryd(5S) 0.000010024 - 21.435474736
33 C2 Val(2p) 0.599400667 - -0.286425933
34 C2 Ryd(3p) 0.002531410 - 0.419914398
35 C2 Ryd(4p) 0.000154957 - 0.883716657
36 C2 Ryd(5p) 0.000016432 - 2.316239520
37 C2 Val(2p) 1.026091017 - -0.226005087
38 C2 Ryd(3p) 0.002187482 - 0.634585182
39 C2 Ryd(4p) 0.000374324 - 1.073958903
40 C2 Ryd(5p) 0.000058693 - 2.832621451
41 C2 Val(2p) 1.037920003 - -0.238903720
42 C2 Ryd(3p) 0.005998515 - 0.812515689
43 C2 Ryd(4p) 0.000214517 - 1.076646773
44 C2 Ryd(5p) 0.000055500 - 2.718368855
45 C2 Ryd(3d) 0.000866191 - 1.191548709
46 C2 Ryd(4d) 0.000121605 - 3.293723229
47 C2 Ryd(3d) 0.000171669 - 1.174332194
48 C2 Ryd(4d) 0.000277443 - 3.172837397
49 C2 Ryd(3d) 0.000558288 - 1.860607095
50 C2 Ryd(4d) 0.000651184 - 3.667559156
51 C2 Ryd(3d) 0.001241856 - 1.669598486
52 C2 Ryd(4d) 0.000493026 - 3.425250439
53 C2 Ryd(3d) 0.000552340 - 1.442564270
54 C2 Ryd(4d) 0.000545809 - 3.461822979
55 C3 Cor(1S) 1.998847616 - -10.215088726
56 C3 Val(2S) 0.885988394 - -0.311835283
57 C3 Ryd(3S) 0.000853807 - 0.908095759
58 C3 Ryd(4S) 0.000142021 - 1.198259820
59 C3 Ryd(5S) 0.000016460 - 21.119794706
60 C3 Val(2p) 1.055888656 - -0.287766318
61 C3 Ryd(4p) 0.001149030 - 0.346135198
62 C3 Ryd(3p) 0.000500367 - 0.237936162
63 C3 Ryd(5p) 0.000004157 - 2.690187608
64 C3 Val(2p) 1.112467011 - -0.260321777
65 C3 Ryd(4p) 0.007550593 - 0.857557829
66 C3 Ryd(3p) 0.001065705 - 0.804569412
67 C3 Ryd(5p) 0.000096673 - 3.191333087
68 C3 Val(2p) 1.109805622 - -0.252830967
69 C3 Ryd(4p) 0.007402640 - 0.934526042
70 C3 Ryd(3p) 0.001532000 - 0.566518474
71 C3 Ryd(5p) 0.000173012 - 3.455777295
72 C3 Ryd(3d) 0.000471809 - 1.035085850
73 C3 Ryd(4d) 0.000033986 - 3.280488845
74 C3 Ryd(3d) 0.000214088 - 1.025032216
75 C3 Ryd(4d) 0.000214615 - 3.245006928
76 C3 Ryd(3d) 0.000812806 - 2.018791819
77 C3 Ryd(4d) 0.000823188 - 3.642652770
78 C3 Ryd(3d) 0.001029860 - 1.653293826
79 C3 Ryd(4d) 0.000234512 - 3.527474415
80 C3 Ryd(3d) 0.000930319 - 2.004758874
81 C3 Ryd(4d) 0.000645811 - 3.451522234
82 C4 Cor(1S) 1.999086606 - -10.209463622
83 C4 Val(2S) 0.950423978 - -0.339671960
84 C4 Ryd(4S) 0.001214444 - 1.022434429
85 C4 Ryd(3S) 0.000153834 - 0.592635521
86 C4 Ryd(5S) 0.000018943 - 21.607681436
87 C4 Val(2p) 0.880795614 - -0.277802822
88 C4 Ryd(4p) 0.000668717 - 0.390482819
89 C4 Ryd(3p) 0.000370028 - 0.245743550
90 C4 Ryd(5p) 0.000009206 - 2.643916027
91 C4 Val(2p) 1.093331898 - -0.221934517
92 C4 Ryd(4p) 0.004102994 - 0.928537495
93 C4 Ryd(3p) 0.000159625 - 0.507181012
94 C4 Ryd(5p) 0.000155404 - 3.368012633
95 C4 Val(2p) 1.130407737 - -0.212611659
96 C4 Ryd(4p) 0.005069369 - 0.868145412
97 C4 Ryd(3p) 0.000219352 - 0.383241127
98 C4 Ryd(5p) 0.000094706 - 3.402333023
99 C4 Ryd(3d) 0.000396406 - 1.261788297
100 C4 Ryd(4d) 0.000072188 - 2.873894956
101 C4 Ryd(3d) 0.000316719 - 1.229976807
102 C4 Ryd(4d) 0.000050613 - 2.831971760
103 C4 Ryd(3d) 0.000830523 - 1.968392449
104 C4 Ryd(4d) 0.000773106 - 3.467126083
105 C4 Ryd(3d) 0.001110843 - 2.007311268
106 C4 Ryd(4d) 0.000098593 - 3.280323637
107 C4 Ryd(3d) 0.000862894 - 1.766800582
108 C4 Ryd(4d) 0.000384217 - 3.348512747
109 C5 Cor(1S) 1.999146600 - -10.193179221
110 C5 Val(2S) 0.960494105 - -0.333434236
111 C5 Ryd(4S) 0.001120116 - 1.244966998
112 C5 Ryd(3S) 0.000151884 - 0.771635839
113 C5 Ryd(5S) 0.000007951 - 20.964896475
114 C5 Val(2p) 0.969566070 - -0.269325963
115 C5 Ryd(4p) 0.000606731 - 0.396359816
116 C5 Ryd(3p) 0.000253536 - 0.203952042
117 C5 Ryd(5p) 0.000015897 - 2.599281244
118 C5 Val(2p) 1.094202543 - -0.215331929
119 C5 Ryd(4p) 0.004918540 - 0.813371424
120 C5 Ryd(3p) 0.000279049 - 0.372431437
121 C5 Ryd(5p) 0.000175685 - 3.198179293
122 C5 Val(2p) 1.159360077 - -0.221706514
123 C5 Ryd(4p) 0.006653315 - 0.931383182
124 C5 Ryd(3p) 0.000227928 - 0.283860920
125 C5 Ryd(5p) 0.000080930 - 3.254490045
126 C5 Ryd(3d) 0.000226665 - 1.319539722
127 C5 Ryd(4d) 0.000090912 - 2.810698763
128 C5 Ryd(3d) 0.000437634 - 1.262904227
129 C5 Ryd(4d) 0.000020622 - 2.752905236
130 C5 Ryd(3d) 0.000699302 - 2.076817913
131 C5 Ryd(4d) 0.000677594 - 3.388276013
132 C5 Ryd(3d) 0.001230284 - 1.985725890
133 C5 Ryd(4d) 0.000150567 - 3.184502138
134 C5 Ryd(3d) 0.000941748 - 1.814739223
135 C5 Ryd(4d) 0.000404395 - 3.272640431
136 C6 Cor(1S) 1.999171741 - -10.211529750
137 C6 Val(2S) 0.974510539 - -0.349245446
138 C6 Ryd(4S) 0.000899543 - 1.030435555
139 C6 Ryd(3S) 0.000108725 - 0.771061020
140 C6 Ryd(5S) 0.000011142 - 21.458407572
141 C6 Val(2p) 0.831548168 - -0.270790489
142 C6 Ryd(4p) 0.000345996 - 0.385636573
143 C6 Ryd(3p) 0.000215199 - 0.309777113
144 C6 Ryd(5p) 0.000022280 - 2.473506334
145 C6 Val(2p) 1.181670800 - -0.219527287
146 C6 Ryd(4p) 0.007040687 - 0.940562587
147 C6 Ryd(3p) 0.000240362 - 0.337041722
148 C6 Ryd(5p) 0.000043291 - 3.297724478
149 C6 Val(2p) 1.049651743 - -0.207688503
150 C6 Ryd(4p) 0.003868982 - 0.674695023
151 C6 Ryd(3p) 0.000420653 - 0.443650959
152 C6 Ryd(5p) 0.000167371 - 3.285611663
153 C6 Ryd(3d) 0.000553240 - 1.237710638
154 C6 Ryd(4d) 0.000016328 - 2.704317439
155 C6 Ryd(3d) 0.000244486 - 1.347690412
156 C6 Ryd(4d) 0.000086746 - 2.819329754
157 C6 Ryd(3d) 0.000934044 - 1.898265325
158 C6 Ryd(4d) 0.000367950 - 3.297541290
159 C6 Ryd(3d) 0.001003980 - 1.537464071
160 C6 Ryd(4d) 0.000276378 - 3.100586027
161 C6 Ryd(3d) 0.001106183 - 2.332886532
162 C6 Ryd(4d) 0.000561315 - 3.341662115
163 C7 Cor(1S) 1.999146600 - -10.193179221
164 C7 Val(2S) 0.960494105 - -0.333434236
165 C7 Ryd(4S) 0.001120116 - 1.244966991
166 C7 Ryd(3S) 0.000151884 - 0.771635492
167 C7 Ryd(5S) 0.000007951 - 20.964896829
168 C7 Val(2p) 0.969566070 - -0.269325963
169 C7 Ryd(4p) 0.000606731 - 0.396359816
170 C7 Ryd(3p) 0.000253536 - 0.203952041
171 C7 Ryd(5p) 0.000015897 - 2.599281246
172 C7 Val(2p) 1.094202543 - -0.215331929
173 C7 Ryd(4p) 0.004918540 - 0.813371424
174 C7 Ryd(3p) 0.000279049 - 0.372431442
175 C7 Ryd(5p) 0.000175685 - 3.198179288
176 C7 Val(2p) 1.159360077 - -0.221706514
177 C7 Ryd(4p) 0.006653315 - 0.931383181
178 C7 Ryd(3p) 0.000227928 - 0.283860924
179 C7 Ryd(5p) 0.000080930 - 3.254490040
180 C7 Ryd(3d) 0.000226665 - 1.319539722
181 C7 Ryd(4d) 0.000090912 - 2.810698763
182 C7 Ryd(3d) 0.000437634 - 1.262904227
183 C7 Ryd(4d) 0.000020622 - 2.752905236
184 C7 Ryd(3d) 0.000699302 - 2.076817913
185 C7 Ryd(4d) 0.000677594 - 3.388276013
186 C7 Ryd(3d) 0.001230284 - 1.985725890
187 C7 Ryd(4d) 0.000150567 - 3.184502138
188 C7 Ryd(3d) 0.000941748 - 1.814739223
189 C7 Ryd(4d) 0.000404395 - 3.272640431
190 C8 Cor(1S) 1.999086606 - -10.209463622
191 C8 Val(2S) 0.950423978 - -0.339671960
192 C8 Ryd(4S) 0.001214444 - 1.022434416
193 C8 Ryd(3S) 0.000153834 - 0.592635062
194 C8 Ryd(5S) 0.000018943 - 21.607681907
195 C8 Val(2p) 0.880795614 - -0.277802822
196 C8 Ryd(4p) 0.000668717 - 0.390482819
197 C8 Ryd(3p) 0.000370028 - 0.245743550
198 C8 Ryd(5p) 0.000009206 - 2.643916027
199 C8 Val(2p) 1.093331898 - -0.221934517
200 C8 Ryd(4p) 0.004102994 - 0.928537495
201 C8 Ryd(3p) 0.000159625 - 0.507181012
202 C8 Ryd(5p) 0.000155404 - 3.368012633
203 C8 Val(2p) 1.130407737 - -0.212611659
204 C8 Ryd(4p) 0.005069369 - 0.868145412
205 C8 Ryd(3p) 0.000219352 - 0.383241127
206 C8 Ryd(5p) 0.000094706 - 3.402333023
207 C8 Ryd(3d) 0.000396406 - 1.261788297
208 C8 Ryd(4d) 0.000072188 - 2.873894957
209 C8 Ryd(3d) 0.000316719 - 1.229976807
210 C8 Ryd(4d) 0.000050613 - 2.831971760
211 C8 Ryd(3d) 0.000830523 - 1.968392449
212 C8 Ryd(4d) 0.000773106 - 3.467126083
213 C8 Ryd(3d) 0.001110843 - 2.007311267
214 C8 Ryd(4d) 0.000098593 - 3.280323637
215 C8 Ryd(3d) 0.000862894 - 1.766800582
216 C8 Ryd(4d) 0.000384217 - 3.348512748
217 H9 Val(1S) 0.777558730 - -0.104721020
218 H9 Ryd(2S) 0.000925972 - 1.368733825
219 H9 Ryd(3S) 0.000183435 - 1.425037795
220 H9 Ryd(2p) 0.000188109 - 1.795894994
221 H9 Ryd(2p) 0.000124344 - 2.514454510
222 H9 Ryd(2p) 0.000380306 - 2.736443307
223 H10 Val(1S) 0.761704971 - -0.088729639
224 H10 Ryd(2S) 0.000441151 - 1.155235254
225 H10 Ryd(3S) 0.000155658 - 1.633092776
226 H10 Ryd(2p) 0.000194844 - 1.776607890
227 H10 Ryd(2p) 0.000128659 - 2.515327264
228 H10 Ryd(2p) 0.000313367 - 2.671179750
229 H11 Val(1S) 0.766715574 - -0.092473247
230 H11 Ryd(2S) 0.000271905 - 0.929316655
231 H11 Ryd(3S) 0.000161723 - 1.847186579
232 H11 Ryd(2p) 0.000165114 - 1.761870172
233 H11 Ryd(2p) 0.000396717 - 2.752370442
234 H11 Ryd(2p) 0.000046790 - 2.406863887
235 H12 Val(1S) 0.761704971 - -0.088729639
236 H12 Ryd(2S) 0.000441151 - 1.155235253
237 H12 Ryd(3S) 0.000155658 - 1.633092778
238 H12 Ryd(2p) 0.000194844 - 1.776607890
239 H12 Ryd(2p) 0.000128659 - 2.515327264
240 H12 Ryd(2p) 0.000313367 - 2.671179750
241 H13 Val(1S) 0.777558730 - -0.104721020
242 H13 Ryd(2S) 0.000925972 - 1.368733824
243 H13 Ryd(3S) 0.000183435 - 1.425037796
244 H13 Ryd(2p) 0.000188109 - 1.795894994
245 H13 Ryd(2p) 0.000124344 - 2.514454510
246 H13 Ryd(2p) 0.000380306 - 2.736443307
247 C14 Cor(1S) 1.999128698 - -10.191350649
248 C14 Val(2S) 1.025915297 - -0.389665165
249 C14 Ryd(4S) 0.000821089 - 1.022115430
250 C14 Ryd(3S) 0.000308049 - 0.789631098
251 C14 Ryd(5S) 0.000004196 - 22.998499084
252 C14 Val(2p) 1.121338438 - -0.261449881
253 C14 Ryd(4p) 0.000993857 - 0.427672158
254 C14 Ryd(3p) 0.000310177 - 0.290319440
255 C14 Ryd(5p) 0.000098652 - 3.027309008
256 C14 Val(2p) 1.152922043 - -0.259561740
257 C14 Ryd(4p) 0.004630389 - 0.646513639
258 C14 Ryd(3p) 0.000247157 - 0.293576668
259 C14 Ryd(5p) 0.000063071 - 3.173646768
260 C14 Val(2p) 1.137450796 - -0.258591103
261 C14 Ryd(4p) 0.004334809 - 0.566997803
262 C14 Ryd(3p) 0.000453882 - 0.234670198
263 C14 Ryd(5p) 0.000076106 - 3.349876093
264 C14 Ryd(3d) 0.001357205 - 1.407352149
265 C14 Ryd(4d) 0.000054897 - 3.284916445
266 C14 Ryd(3d) 0.000615142 - 1.237260568
267 C14 Ryd(4d) 0.000241792 - 2.969742899
268 C14 Ryd(3d) 0.002244252 - 1.547866365
269 C14 Ryd(4d) 0.000099776 - 3.406536803
270 C14 Ryd(3d) 0.000616214 - 1.316490074
271 C14 Ryd(4d) 0.000137488 - 3.082725243
272 C14 Ryd(3d) 0.001045891 - 1.461161975
273 C14 Ryd(4d) 0.000280123 - 3.351174349
274 C15 Cor(1S) 1.999263658 - -10.182483544
275 C15 Val(2S) 1.035050761 - -0.378411997
276 C15 Ryd(3S) 0.000932609 - 0.830773338
277 C15 Ryd(4S) 0.000456856 - 0.862121874
278 C15 Ryd(5S) 0.000001612 - 23.070588038
279 C15 Val(2p) 1.045105378 - -0.225046945
280 C15 Ryd(4p) 0.001348871 - 0.449738053
281 C15 Ryd(3p) 0.000393135 - 0.270007647
282 C15 Ryd(5p) 0.000074640 - 3.033115728
283 C15 Val(2p) 1.115775498 - -0.227213779
284 C15 Ryd(4p) 0.003370334 - 0.545282658
285 C15 Ryd(3p) 0.000307738 - 0.286097906
286 C15 Ryd(5p) 0.000062964 - 3.134118541
287 C15 Val(2p) 1.143224877 - -0.233965903
288 C15 Ryd(4p) 0.003237542 - 0.502231065
289 C15 Ryd(3p) 0.000506691 - 0.293444939
290 C15 Ryd(5p) 0.000069843 - 3.096673078
291 C15 Ryd(3d) 0.001622007 - 1.528804526
292 C15 Ryd(4d) 0.000085425 - 3.240836505
293 C15 Ryd(3d) 0.000166888 - 1.412208384
294 C15 Ryd(4d) 0.000423927 - 2.912609896
295 C15 Ryd(3d) 0.001310972 - 1.556363178
296 C15 Ryd(4d) 0.000122313 - 3.276536716
297 C15 Ryd(3d) 0.000324010 - 1.412875701
298 C15 Ryd(4d) 0.000170652 - 2.885696271
299 C15 Ryd(3d) 0.001366282 - 1.496709174
300 C15 Ryd(4d) 0.000085977 - 3.216919758
301 C16 Cor(1S) 1.999271090 - -10.160508314
302 C16 Val(2S) 1.021507853 - -0.359862854
303 C16 Ryd(3S) 0.001316833 - 0.774504273
304 C16 Ryd(4S) 0.000400881 - 0.871254455
305 C16 Ryd(5S) 0.000000981 - 23.053002051
306 C16 Val(2p) 1.220897762 - -0.224148646
307 C16 Ryd(4p) 0.004805121 - 0.626215423
308 C16 Ryd(3p) 0.000230126 - 0.245103900
309 C16 Ryd(5p) 0.000029607 - 3.162208747
310 C16 Val(2p) 1.122621445 - -0.224044203
311 C16 Ryd(4p) 0.001387755 - 0.436744324
312 C16 Ryd(3p) 0.000294572 - 0.325605671
313 C16 Ryd(5p) 0.000073514 - 2.967275206
314 C16 Val(2p) 1.018497571 - -0.211085157
315 C16 Ryd(4p) 0.001985473 - 0.474271141
316 C16 Ryd(3p) 0.000694976 - 0.327005847
317 C16 Ryd(5p) 0.000127234 - 2.985518736
318 C16 Ryd(3d) 0.001553532 - 1.521957323
319 C16 Ryd(4d) 0.000064390 - 3.246610694
320 C16 Ryd(3d) 0.000103711 - 1.383504656
321 C16 Ryd(4d) 0.000209891 - 2.802519955
322 C16 Ryd(3d) 0.001454557 - 1.556278220
323 C16 Ryd(4d) 0.000059670 - 3.302891780
324 C16 Ryd(3d) 0.000986539 - 1.449206517
325 C16 Ryd(4d) 0.000295485 - 2.999791419
326 C16 Ryd(3d) 0.000805120 - 1.553817393
327 C16 Ryd(4d) 0.000297483 - 3.243418285
328 C17 Cor(1S) 1.999263658 - -10.182483544
329 C17 Val(2S) 1.035050761 - -0.378411997
330 C17 Ryd(3S) 0.000932609 - 0.830773333
331 C17 Ryd(4S) 0.000456856 - 0.862121871
332 C17 Ryd(5S) 0.000001612 - 23.070588046
333 C17 Val(2p) 1.045105378 - -0.225046945
334 C17 Ryd(4p) 0.001348871 - 0.449738053
335 C17 Ryd(3p) 0.000393135 - 0.270007648
336 C17 Ryd(5p) 0.000074640 - 3.033115727
337 C17 Val(2p) 1.115775498 - -0.227213779
338 C17 Ryd(4p) 0.003370334 - 0.545282658
339 C17 Ryd(3p) 0.000307738 - 0.286097907
340 C17 Ryd(5p) 0.000062964 - 3.134118540
341 C17 Val(2p) 1.143224877 - -0.233965903
342 C17 Ryd(4p) 0.003237542 - 0.502231065
343 C17 Ryd(3p) 0.000506691 - 0.293444941
344 C17 Ryd(5p) 0.000069843 - 3.096673077
345 C17 Ryd(3d) 0.001622007 - 1.528804526
346 C17 Ryd(4d) 0.000085425 - 3.240836505
347 C17 Ryd(3d) 0.000166888 - 1.412208384
348 C17 Ryd(4d) 0.000423927 - 2.912609896
349 C17 Ryd(3d) 0.001310972 - 1.556363178
350 C17 Ryd(4d) 0.000122313 - 3.276536716
351 C17 Ryd(3d) 0.000324010 - 1.412875701
352 C17 Ryd(4d) 0.000170652 - 2.885696271
353 C17 Ryd(3d) 0.001366282 - 1.496709174
354 C17 Ryd(4d) 0.000085977 - 3.216919758
355 H18 Val(1S) 0.792597754 - -0.097162328
356 H18 Ryd(2S) 0.000951477 - 0.971582612
357 H18 Ryd(3S) 0.000104045 - 1.721503412
358 H18 Ryd(2p) 0.000244103 - 2.468064264
359 H18 Ryd(2p) 0.000172174 - 2.308023467
360 H18 Ryd(2p) 0.000127729 - 2.072449033
361 H19 Val(1S) 0.766316087 - -0.081866174
362 H19 Ryd(2S) 0.000508715 - 0.585957075
363 H19 Ryd(3S) 0.000122676 - 2.058887003
364 H19 Ryd(2p) 0.000114292 - 2.045357872
365 H19 Ryd(2p) 0.000167320 - 2.271186471
366 H19 Ryd(2p) 0.000265028 - 2.584973489
367 H20 Val(1S) 0.763340905 - -0.076819413
368 H20 Ryd(2S) 0.000717125 - 0.651120190
369 H20 Ryd(3S) 0.000106462 - 2.002058509
370 H20 Ryd(2p) 0.000239543 - 2.615618731
371 H20 Ryd(2p) 0.000183685 - 2.210855547
372 H20 Ryd(2p) 0.000128996 - 2.098190894
373 H21 Val(1S) 0.791604381 - -0.089938751
374 H21 Ryd(2S) 0.001165152 - 0.824514689
375 H21 Ryd(3S) 0.000087282 - 1.845611151
376 H21 Ryd(2p) 0.000163786 - 2.289833753
377 H21 Ryd(2p) 0.000258363 - 2.513231053
378 H21 Ryd(2p) 0.000118709 - 2.102034541
379 H22 Val(1S) 0.792597754 - -0.097162328
380 H22 Ryd(2S) 0.000951477 - 0.971582612
381 H22 Ryd(3S) 0.000104045 - 1.721503412
382 H22 Ryd(2p) 0.000244103 - 2.468064264
383 H22 Ryd(2p) 0.000172174 - 2.308023467
384 H22 Ryd(2p) 0.000127729 - 2.072449033
385 H23 Val(1S) 0.766316087 - -0.081866174
386 H23 Ryd(2S) 0.000508715 - 0.585957075
387 H23 Ryd(3S) 0.000122676 - 2.058887003
388 H23 Ryd(2p) 0.000114292 - 2.045357872
389 H23 Ryd(2p) 0.000167320 - 2.271186471
390 H23 Ryd(2p) 0.000265028 - 2.584973489
391 H24 Val(1S) 0.747654322 - -0.114662535
392 H24 Ryd(2S) 0.001459805 - 0.956753093
393 H24 Ryd(3S) 0.000082793 - 1.711936524
394 H24 Ryd(2p) 0.000273011 - 2.482298872
395 H24 Ryd(2p) 0.000188993 - 2.339141408
396 H24 Ryd(2p) 0.000087535 - 2.110800817
397 H25 Val(1S) 0.773001045 - -0.104554341
398 H25 Ryd(2S) 0.000805033 - 0.914038872
399 H25 Ryd(3S) 0.000118730 - 1.820127262
400 H25 Ryd(2p) 0.000128674 - 2.054833641
401 H25 Ryd(2p) 0.000168054 - 2.318852555
402 H25 Ryd(2p) 0.000276894 - 2.665211505
403 H26 Val(1S) 0.773001045 - -0.104554341
404 H26 Ryd(2S) 0.000805033 - 0.914038872
405 H26 Ryd(3S) 0.000118730 - 1.820127261
406 H26 Ryd(2p) 0.000128674 - 2.054833641
407 H26 Ryd(2p) 0.000168054 - 2.318852555
408 H26 Ryd(2p) 0.000276894 - 2.665211505
409 H27 Val(1S) 0.747654322 - -0.114662535
410 H27 Ryd(2S) 0.001459805 - 0.956753093
411 H27 Ryd(3S) 0.000082793 - 1.711936524
412 H27 Ryd(2p) 0.000273011 - 2.482298872
413 H27 Ryd(2p) 0.000188993 - 2.339141408
414 H27 Ryd(2p) 0.000087535 - 2.110800817

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.93%)p2.45(70.89%)d0.01(0.18%) 0.987444428 - -0.276400944
2 BD(1)C2(C1) 2s(31.94%)p2.13(68.02%)d0.00(0.04%) 1.008903798 - -0.288241778
3 BD(1)C1(C17) 1s(26.16%)p2.82(73.75%)d0.00(0.10%) 1.026967041 - -0.279352955
4 BD(1)C17(C1) 17s(25.26%)p2.95(74.63%)d0.00(0.10%) 0.920049479 - -0.253898962
5 BD(1)C1(H26) 1s(23.89%)p3.18(76.02%)d0.00(0.09%) 1.218417817 - -0.297679308
6 BD(1)H26(C1) 26s(99.97%)p0.00(0.03%) 0.773247387 - -0.102685333
7 BD(1)C1(H27) 1s(20.94%)p3.77(78.95%)d0.01(0.12%) 1.213575393 - -0.301997862
8 BD(1)H27(C1) 27s(99.97%)p0.00(0.03%) 0.747898917 - -0.112101904
9 BD(1)C2(C3) 2s(36.05%)p1.77(63.89%)d0.00(0.06%) 0.973472190 - -0.250838341
10 BD(1)C3(C2) 3s(34.48%)p1.90(65.45%)d0.00(0.07%) 1.035046326 - -0.278938716
11 BD(1)C2(C14) 2s(31.94%)p2.13(68.02%)d0.00(0.04%) 1.008903798 - -0.288241778
12 BD(1)C14(C2) 14s(28.93%)p2.45(70.89%)d0.01(0.18%) 0.987444428 - -0.276400944
13 BD(1)C3(C4) 3s(32.72%)p2.05(67.22%)d0.00(0.06%) 1.037722537 - -0.269607438
14 BD(1)C4(C3) 4s(34.30%)p1.91(65.61%)d0.00(0.09%) 0.961372427 - -0.229069588
15 BD(1)C3(C8) 3s(32.72%)p2.05(67.22%)d0.00(0.06%) 1.037722537 - -0.269607438
16 BD(1)C8(C3) 8s(34.30%)p1.91(65.61%)d0.00(0.09%) 0.961372427 - -0.229069588
17 BD(1)C4(C5) 4s(36.50%)p1.74(63.40%)d0.00(0.10%) 1.004423691 - -0.230080112
18 BD(1)C5(C4) 5s(35.71%)p1.80(64.18%)d0.00(0.12%) 0.989378121 - -0.221108104
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.881100594 - -0.277180671
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.970301053 - -0.269428400
21 BD(1)C4(H13) 4s(29.07%)p2.44(70.88%)d0.00(0.05%) 1.213455562 - -0.299856375
22 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.777909870 - -0.102000277
23 BD(1)C5(C6) 5s(34.82%)p1.87(65.07%)d0.00(0.11%) 1.002309736 - -0.234797127
24 BD(1)C6(C5) 6s(35.50%)p1.81(64.39%)d0.00(0.11%) 0.994005839 - -0.230683164
25 BD(1)C5(H12) 5s(29.35%)p2.41(70.61%)d0.00(0.04%) 1.229795001 - -0.296825134
26 BD(1)H12(C5) 12s(99.96%)p0.00(0.04%) 0.762047724 - -0.086498523
27 BD(1)C6(C7) 6s(35.50%)p1.81(64.39%)d0.00(0.11%) 0.994005839 - -0.230683164
28 BD(1)C7(C6) 7s(34.82%)p1.87(65.07%)d0.00(0.11%) 1.002309736 - -0.234797127
29 BD(1)C6(H11) 6s(28.87%)p2.46(71.08%)d0.00(0.05%) 1.224968543 - -0.298107049
30 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.767053198 - -0.090556230
31 BD(1)C7(C8) 7s(35.71%)p1.80(64.18%)d0.00(0.12%) 0.989378121 - -0.221108104
32 BD(1)C8(C7) 8s(36.50%)p1.74(63.40%)d0.00(0.10%) 1.004423691 - -0.230080112
33 BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.970301053 - -0.269428400
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.881100594 - -0.277180671
35 BD(1)C7(H10) 7s(29.35%)p2.41(70.61%)d0.00(0.04%) 1.229795001 - -0.296825134
36 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.762047724 - -0.086498523
37 BD(1)C8(H9) 8s(29.07%)p2.44(70.88%)d0.00(0.05%) 1.213455562 - -0.299856375
38 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.777909870 - -0.102000277
39 BD(1)C14(C15) 14s(26.16%)p2.82(73.75%)d0.00(0.10%) 1.026967041 - -0.279352955
40 BD(1)C15(C14) 15s(25.26%)p2.95(74.63%)d0.00(0.10%) 0.920049479 - -0.253898962
41 BD(1)C14(H24) 14s(20.94%)p3.77(78.95%)d0.01(0.12%) 1.213575393 - -0.301997862
42 BD(1)H24(C14) 24s(99.97%)p0.00(0.03%) 0.747898917 - -0.112101904
43 BD(1)C14(H25) 14s(23.89%)p3.18(76.02%)d0.00(0.09%) 1.218417817 - -0.297679308
44 BD(1)H25(C14) 25s(99.97%)p0.00(0.03%) 0.773247387 - -0.102685333
45 BD(1)C15(C16) 15s(29.10%)p2.43(70.79%)d0.00(0.11%) 1.007057700 - -0.250576711
46 BD(1)C16(C15) 16s(27.69%)p2.61(72.19%)d0.00(0.11%) 0.988482415 - -0.239406162
47 BD(1)C15(H22) 15s(22.81%)p3.38(77.08%)d0.01(0.12%) 1.202802446 - -0.275486999
48 BD(1)H22(C15) 22s(99.97%)p0.00(0.03%) 0.792856131 - -0.094947096
49 BD(1)C15(H23) 15s(22.76%)p3.39(77.15%)d0.00(0.08%) 1.217443734 - -0.271748317
50 BD(1)H23(C15) 23s(99.97%)p0.00(0.03%) 0.766586704 - -0.080292651
51 BD(1)C16(C17) 16s(27.69%)p2.61(72.19%)d0.00(0.11%) 0.988482415 - -0.239406162
52 BD(1)C17(C16) 17s(29.10%)p2.43(70.79%)d0.00(0.11%) 1.007057700 - -0.250576711
53 BD(1)C16(H20) 16s(22.45%)p3.45(77.47%)d0.00(0.08%) 1.213855987 - -0.262215175
54 BD(1)H20(C16) 20s(99.97%)p0.00(0.03%) 0.763596148 - -0.075180338
55 BD(1)C16(H21) 16s(22.17%)p3.51(77.72%)d0.00(0.11%) 1.201451464 - -0.263400393
56 BD(1)H21(C16) 21s(99.97%)p0.00(0.03%) 0.791858216 - -0.087869661
57 BD(1)C17(H18) 17s(22.81%)p3.38(77.08%)d0.01(0.12%) 1.202802446 - -0.275486999
58 BD(1)H18(C17) 18s(99.97%)p0.00(0.03%) 0.792856131 - -0.094947096
59 BD(1)C17(H19) 17s(22.76%)p3.39(77.15%)d0.00(0.08%) 1.217443734 - -0.271748317
60 BD(1)H19(C17) 19s(99.97%)p0.00(0.03%) 0.766586704 - -0.080292651
61 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999126323 - -10.191350171
62 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999064782 - -10.269145930
63 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998847910 - -10.215150691
64 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999088406 - -10.209697087
65 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999149024 - -10.193410084
66 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999173628 - -10.211786306
67 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999149024 - -10.193410084
68 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999088406 - -10.209697087
69 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999126323 - -10.191350171
70 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999256302 - -10.182163914
71 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999268315 - -10.160389895
72 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999256302 - -10.182163914
73 LP*(1)C2 s(0.01%)p1.00(99.98%)d0.00(0.02%) 0.599932709 - -0.283141237
74 LP(1)C3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.056103320 - -0.287054074
75 LP*(1)C6 s(0.00%)p1.00(99.94%)d0.00(0.05%) 0.832260695 - -0.270719436
76 RY*(1)C1 s(0.66%)p99.99(95.80%)d5.40(3.54%) 0.006161233 - 0.803956517
77 RY*(2)C1 s(34.49%)p1.26(43.45%)d0.64(22.06%) 0.001166218 - 1.135714144
78 RY*(3)C1 s(5.75%)p14.33(82.43%)d2.05(11.82%) 0.000826787 - 0.965326509
79 RY*(4)C1 s(24.43%)p1.60(39.13%)d1.49(36.45%) 0.000504607 - 1.261576199
80 RY*(5)C1 s(9.37%)p8.04(75.32%)d1.63(15.31%) 0.000367743 - 0.668468674
81 RY*(6)C1 s(7.89%)p4.25(33.53%)d7.42(58.58%) 0.000377542 - 1.258203362
82 RY*(7)C1 s(15.45%)p2.38(36.71%)d3.10(47.84%) 0.000229900 - 1.250037590
83 RY*(8)C1 s(4.41%)p7.86(34.67%)d13.81(60.91%) 0.000178867 - 1.386914829
84 RY*(9)C1 s(4.20%)p4.67(19.61%)d18.13(76.19%) 0.000114828 - 1.274656561
85 RY*(10)C1 s(9.38%)p4.21(39.47%)d5.45(51.15%) 0.000086560 - 1.990321644
86 RY*(11)C1 s(19.63%)p2.48(48.69%)d1.61(31.67%) 0.000066348 - 1.782817761
87 RY*(12)C1 s(17.77%)p2.32(41.27%)d2.30(40.96%) 0.000044295 - 2.052739462
88 RY*(13)C1 s(15.76%)p2.54(40.05%)d2.80(44.18%) 0.000039025 - 1.555380363
89 RY*(14)C1 s(6.96%)p6.29(43.77%)d7.08(49.26%) 0.000023444 - 3.044001232
90 RY*(15)C1 s(13.19%)p3.13(41.30%)d3.45(45.51%) 0.000028500 - 1.697121074
91 RY*(16)C1 s(0.98%)p28.26(27.74%)d72.64(71.28%) 0.000021303 - 3.289796615
92 RY*(17)C1 s(91.91%)p0.05(4.15%)d0.04(3.94%) 0.000000841 - 21.381542826
93 RY*(18)C1 s(5.18%)p3.43(17.77%)d14.88(77.05%) 0.000005386 - 2.824067931
94 RY*(19)C1 s(0.54%)p38.54(20.75%)d99.99(78.71%) 0.000003318 - 2.971337692
95 RY*(20)C1 s(7.21%)p5.65(40.74%)d7.22(52.06%) 0.000005785 - 2.046213773
96 RY*(21)C1 s(0.54%)p33.19(17.79%)d99.99(81.67%) 0.000003330 - 2.468913918
97 RY*(22)C1 s(4.38%)p12.85(56.25%)d8.99(39.37%) 0.000002622 - 2.763108283
98 RY*(1)C2 s(0.00%)p1.00(96.42%)d0.04(3.58%) 0.006239694 - 0.915620614
99 RY*(2)C2 s(7.02%)p10.64(74.66%)d2.61(18.32%) 0.002719137 - 0.763554320
100 RY*(3)C2 s(10.44%)p3.79(39.57%)d4.79(49.99%) 0.002522355 - 1.315474145
101 RY*(4)C2 s(38.06%)p1.44(54.68%)d0.19(7.26%) 0.001385618 - 1.008506715
102 RY*(5)C2 s(0.00%)p1.00(16.17%)d5.19(83.83%) 0.000642189 - 2.428436541
103 RY*(6)C2 s(28.67%)p0.27(7.70%)d2.22(63.63%) 0.000553486 - 2.560428620
104 RY*(7)C2 s(0.00%)p1.00(18.28%)d4.47(81.72%) 0.000322292 - 2.621684225
105 RY*(8)C2 s(4.55%)p6.36(28.94%)d14.63(66.52%) 0.000292954 - 1.833435370
106 RY*(9)C2 s(0.00%)p1.00(12.97%)d6.71(87.03%) 0.000202616 - 1.904433790
107 RY*(10)C2 s(30.41%)p1.27(38.60%)d1.02(30.98%) 0.000172909 - 0.810291760
108 RY*(11)C2 s(11.98%)p1.24(14.91%)d6.10(73.11%) 0.000096700 - 2.381854219
109 RY*(12)C2 s(0.00%)p1.00(14.01%)d6.14(85.99%) 0.000106305 - 1.958109621
110 RY*(13)C2 s(45.09%)p0.07(2.98%)d1.15(51.94%) 0.000068483 - 2.485649436
111 RY*(14)C2 s(0.00%)p1.00(50.30%)d0.99(49.70%) 0.000054546 - 2.796471793
112 RY*(15)C2 s(7.75%)p10.44(80.94%)d1.46(11.31%) 0.000044382 - 1.900334347
113 RY*(16)C2 s(3.20%)p8.53(27.32%)d21.69(69.48%) 0.000028617 - 1.535367031
114 RY*(17)C2 s(0.00%)p1.00(91.89%)d0.09(8.11%) 0.000016547 - 1.856364520
115 RY*(18)C2 s(5.86%)p13.22(77.51%)d2.84(16.63%) 0.000006950 - 3.084789392
116 RY*(19)C2 s(0.31%)p99.99(95.17%)d14.59(4.52%) 0.000001830 - 2.734209802
117 RY*(20)C2 s(3.35%)p2.42(8.10%)d26.41(88.55%) 0.000001058 - 2.951758300
118 RY*(21)C2 s(94.08%)p0.03(3.10%)d0.03(2.82%) 0.000001469 - 19.468720123
119 RY*(22)C2 s(9.28%)p4.94(45.90%)d4.83(44.82%) 0.000002537 - 1.865206392
120 RY*(1)C3 s(2.55%)p36.53(93.02%)d1.74(4.43%) 0.007944595 - 0.956997396
121 RY*(2)C3 s(0.00%)p1.00(95.59%)d0.05(4.41%) 0.007689820 - 1.022282033
122 RY*(3)C3 s(1.99%)p44.31(88.02%)d5.03(10.00%) 0.001883403 - 0.645682056
123 RY*(4)C3 s(0.00%)p1.00(94.85%)d0.05(5.15%) 0.001570706 - 0.599213128
124 RY*(5)C3 s(12.43%)p2.85(35.44%)d4.19(52.13%) 0.000923658 - 1.226220111
125 RY*(6)C3 s(0.00%)p1.00(15.68%)d5.38(84.32%) 0.000901621 - 2.718838681
126 RY*(7)C3 s(35.03%)p1.23(43.03%)d0.63(21.94%) 0.000733619 - 0.786140110
127 RY*(8)C3 s(27.94%)p0.89(24.75%)d1.69(47.32%) 0.000499315 - 1.730524629
128 RY*(9)C3 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000397175 - 2.507822051
129 RY*(10)C3 s(18.74%)p1.49(27.90%)d2.85(53.36%) 0.000254174 - 2.729495882
130 RY*(11)C3 s(2.29%)p17.29(39.66%)d25.31(58.05%) 0.000199083 - 1.191635336
131 RY*(12)C3 s(43.71%)p0.66(28.80%)d0.63(27.49%) 0.000107965 - 1.126459911
132 RY*(13)C3 s(0.00%)p1.00(53.47%)d0.87(46.53%) 0.000104142 - 2.798457569
133 RY*(14)C3 s(16.91%)p0.73(12.34%)d4.18(70.75%) 0.000076658 - 2.503887554
134 RY*(15)C3 s(30.44%)p0.98(29.86%)d1.30(39.69%) 0.000061736 - 1.618636399
135 RY*(16)C3 s(0.00%)p1.00(38.85%)d1.57(61.15%) 0.000036460 - 3.434137591
136 RY*(17)C3 s(12.96%)p5.23(67.81%)d1.48(19.22%) 0.000038226 - 2.987363890
137 RY*(18)C3 s(0.00%)p1.00(1.58%)d62.44(98.42%) 0.000021836 - 1.804816910
138 RY*(19)C3 s(93.63%)p0.04(3.72%)d0.03(2.64%) 0.000003651 - 19.844423418
139 RY*(20)C3 s(0.77%)p2.00(1.55%)d99.99(97.68%) 0.000002130 - 3.370500595
140 RY*(21)C3 s(0.60%)p7.32(4.43%)d99.99(94.97%) 0.000000678 - 2.898015410
141 RY*(22)C3 s(0.09%)p99.99(99.75%)d1.96(0.17%) 0.000001475 - 2.685763795
142 RY*(1)C4 s(0.42%)p99.99(91.87%)d18.57(7.72%) 0.005749919 - 1.110950865
143 RY*(2)C4 s(0.53%)p99.99(91.66%)d14.89(7.82%) 0.002165532 - 1.099811667
144 RY*(3)C4 s(0.26%)p99.99(73.34%)d99.99(26.40%) 0.001047228 - 0.713314820
145 RY*(4)C4 s(58.83%)p0.10(5.71%)d0.60(35.46%) 0.000805756 - 1.320322257
146 RY*(5)C4 s(2.38%)p11.62(27.69%)d29.36(69.93%) 0.000528633 - 2.025635511
147 RY*(6)C4 s(10.28%)p2.28(23.46%)d6.44(66.26%) 0.000480270 - 1.499264237
148 RY*(7)C4 s(19.94%)p0.74(14.67%)d3.28(65.39%) 0.000377614 - 1.221171479
149 RY*(8)C4 s(20.21%)p1.60(32.28%)d2.35(47.50%) 0.000179145 - 2.566850756
150 RY*(9)C4 s(57.34%)p0.29(16.67%)d0.45(26.00%) 0.000134690 - 1.210625131
151 RY*(10)C4 s(4.24%)p14.31(60.66%)d8.28(35.10%) 0.000079108 - 2.315069178
152 RY*(11)C4 s(6.27%)p2.74(17.18%)d12.21(76.55%) 0.000042073 - 2.566529732
153 RY*(12)C4 s(4.42%)p15.99(70.74%)d5.62(24.84%) 0.000031456 - 2.463089246
154 RY*(13)C4 s(0.27%)p99.99(42.50%)d99.99(57.23%) 0.000038177 - 2.870572103
155 RY*(14)C4 s(9.83%)p6.65(65.43%)d2.52(24.73%) 0.000018270 - 1.791599073
156 RY*(15)C4 s(5.12%)p3.44(17.62%)d15.08(77.26%) 0.000017875 - 1.991522020
157 RY*(16)C4 s(2.26%)p28.63(64.62%)d14.67(33.12%) 0.000022448 - 1.711289414
158 RY*(17)C4 s(7.18%)p9.95(71.40%)d2.98(21.42%) 0.000011184 - 0.915746634
159 RY*(18)C4 s(0.27%)p5.53(1.49%)d99.99(98.24%) 0.000000399 - 3.045996015
160 RY*(19)C4 s(0.52%)p5.68(2.94%)d99.99(96.54%) 0.000003200 - 2.509527884
161 RY*(20)C4 s(1.85%)p1.11(2.05%)d52.00(96.10%) 0.000001518 - 3.471810862
162 RY*(21)C4 s(87.53%)p0.08(7.17%)d0.06(5.29%) 0.000002483 - 18.946882202
163 RY*(22)C4 s(0.17%)p99.99(99.00%)d4.80(0.83%) 0.000000898 - 2.613261237
164 RY*(1)C5 s(0.08%)p99.99(90.48%)d99.99(9.44%) 0.006374025 - 1.083579529
165 RY*(2)C5 s(0.32%)p99.99(99.34%)d1.09(0.34%) 0.002227270 - 1.165143941
166 RY*(3)C5 s(3.58%)p21.29(76.16%)d5.66(20.26%) 0.000664856 - 0.356849432
167 RY*(4)C5 s(52.66%)p0.18(9.31%)d0.72(38.02%) 0.000645112 - 1.782839785
168 RY*(5)C5 s(2.00%)p20.09(40.20%)d28.88(57.80%) 0.000509827 - 1.884890838
169 RY*(6)C5 s(9.03%)p0.33(2.99%)d9.74(87.98%) 0.000248630 - 2.481662548
170 RY*(7)C5 s(56.07%)p0.19(10.69%)d0.59(33.24%) 0.000149621 - 1.729911080
171 RY*(8)C5 s(43.22%)p0.17(7.31%)d1.14(49.47%) 0.000124856 - 1.151345252
172 RY*(9)C5 s(4.80%)p1.12(5.36%)d18.71(89.84%) 0.000094866 - 2.750453353
173 RY*(10)C5 s(0.82%)p98.01(80.06%)d23.41(19.13%) 0.000057423 - 1.938406088
174 RY*(11)C5 s(5.85%)p9.22(53.94%)d6.87(40.21%) 0.000019224 - 2.643879505
175 RY*(12)C5 s(21.15%)p0.44(9.26%)d3.29(69.59%) 0.000028009 - 3.094679986
176 RY*(13)C5 s(7.71%)p8.30(63.95%)d3.68(28.34%) 0.000022188 - 3.209676745
177 RY*(14)C5 s(8.88%)p2.61(23.15%)d7.65(67.97%) 0.000013261 - 3.669778017
178 RY*(15)C5 s(1.08%)p12.07(13.08%)d79.22(85.84%) 0.000003586 - 1.721468139
179 RY*(16)C5 s(0.42%)p12.88(5.39%)d99.99(94.19%) 0.000001157 - 2.593736636
180 RY*(17)C5 s(71.04%)p0.22(15.89%)d0.18(13.07%) 0.000001647 - 15.509903297
181 RY*(18)C5 s(1.02%)p95.84(98.14%)d0.82(0.84%) 0.000008185 - 0.378785208
182 RY*(19)C5 s(6.71%)p12.68(85.06%)d1.23(8.23%) 0.000006203 - 2.845312712
183 RY*(20)C5 s(2.68%)p2.99(8.02%)d33.29(89.30%) 0.000000542 - 3.078295961
184 RY*(21)C5 s(0.65%)p99.99(97.86%)d2.32(1.50%) 0.000001054 - 2.699444037
185 RY*(22)C5 s(0.36%)p12.65(4.53%)d99.99(95.11%) 0.000006204 - 1.116107167
186 RY*(1)C6 s(0.69%)p99.99(90.31%)d12.95(8.99%) 0.006093274 - 1.086877113
187 RY*(2)C6 s(0.00%)p1.00(99.58%)d0.00(0.42%) 0.002032691 - 1.171898727
188 RY*(3)C6 s(38.95%)p0.13(4.97%)d1.44(56.08%) 0.000699678 - 1.647684363
189 RY*(4)C6 s(0.00%)p1.00(48.58%)d1.06(51.42%) 0.000654446 - 1.279537982
190 RY*(5)C6 s(2.33%)p29.89(69.66%)d12.02(28.01%) 0.000419491 - 0.372584634
191 RY*(6)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000330513 - 2.515595729
192 RY*(7)C6 s(45.36%)p0.08(3.76%)d1.12(50.88%) 0.000144836 - 1.484233532
193 RY*(8)C6 s(57.74%)p0.25(14.57%)d0.48(27.69%) 0.000112954 - 2.143144459
194 RY*(9)C6 s(37.72%)p1.10(41.61%)d0.55(20.67%) 0.000056822 - 3.176746248
195 RY*(10)C6 s(0.00%)p1.00(47.89%)d1.09(52.11%) 0.000041373 - 3.359619913
196 RY*(11)C6 s(0.00%)p1.00(60.24%)d0.66(39.76%) 0.000016707 - 2.132451530
197 RY*(12)C6 s(12.00%)p3.43(41.16%)d3.90(46.84%) 0.000022028 - 2.119878984
198 RY*(13)C6 s(0.00%)p1.00(42.42%)d1.36(57.58%) 0.000014062 - 1.642400728
199 RY*(14)C6 s(6.86%)p4.08(27.98%)d9.50(65.16%) 0.000022383 - 2.948742416
200 RY*(15)C6 s(6.34%)p13.47(85.44%)d1.30(8.22%) 0.000008836 - 1.153115883
201 RY*(16)C6 s(0.00%)p1.00(1.37%)d71.83(98.63%) 0.000000521 - 1.649853169
202 RY*(17)C6 s(0.15%)p99.99(99.21%)d4.16(0.64%) 0.000000084 - 2.573453163
203 RY*(18)C6 s(83.03%)p0.13(10.60%)d0.08(6.37%) 0.000000747 - 18.121371665
204 RY*(19)C6 s(5.46%)p13.61(74.38%)d3.69(20.15%) 0.000000629 - 1.290451200
205 RY*(20)C6 s(3.06%)p1.12(3.44%)d30.56(93.50%) 0.000000828 - 3.234180372
206 RY*(21)C6 s(0.26%)p99.99(30.06%)d99.99(69.69%) 0.000000301 - 1.062894698
207 RY*(22)C6 s(0.18%)p16.48(2.95%)d99.99(96.87%) 0.000000121 - 2.842045339
208 RY*(1)C7 s(0.08%)p99.99(90.48%)d99.99(9.44%) 0.006374025 - 1.083579529
209 RY*(2)C7 s(0.32%)p99.99(99.34%)d1.09(0.34%) 0.002227270 - 1.165143941
210 RY*(3)C7 s(3.58%)p21.29(76.16%)d5.66(20.26%) 0.000664856 - 0.356849398
211 RY*(4)C7 s(52.66%)p0.18(9.31%)d0.72(38.02%) 0.000645112 - 1.782839812
212 RY*(5)C7 s(2.00%)p20.09(40.20%)d28.88(57.80%) 0.000509827 - 1.884890792
213 RY*(6)C7 s(9.03%)p0.33(2.99%)d9.74(87.98%) 0.000248630 - 2.481662302
214 RY*(7)C7 s(56.07%)p0.19(10.69%)d0.59(33.24%) 0.000149621 - 1.729910034
215 RY*(8)C7 s(43.22%)p0.17(7.31%)d1.14(49.47%) 0.000124856 - 1.151345657
216 RY*(9)C7 s(4.80%)p1.12(5.36%)d18.71(89.84%) 0.000094866 - 2.750453170
217 RY*(10)C7 s(0.82%)p98.01(80.06%)d23.41(19.13%) 0.000057423 - 1.938405964
218 RY*(11)C7 s(5.85%)p9.22(53.94%)d6.87(40.21%) 0.000019224 - 2.643878936
219 RY*(12)C7 s(21.15%)p0.44(9.26%)d3.29(69.59%) 0.000028009 - 3.094681551
220 RY*(13)C7 s(7.71%)p8.30(63.95%)d3.68(28.34%) 0.000022188 - 3.209676859
221 RY*(14)C7 s(8.88%)p2.61(23.15%)d7.65(67.97%) 0.000013261 - 3.669776150
222 RY*(15)C7 s(1.08%)p12.07(13.08%)d79.22(85.84%) 0.000003586 - 1.721468068
223 RY*(16)C7 s(0.42%)p12.88(5.39%)d99.99(94.19%) 0.000001157 - 2.593736356
224 RY*(17)C7 s(71.04%)p0.22(15.89%)d0.18(13.07%) 0.000001647 - 15.509906468
225 RY*(18)C7 s(1.02%)p95.84(98.14%)d0.82(0.84%) 0.000008185 - 0.378785031
226 RY*(19)C7 s(6.71%)p12.68(85.06%)d1.23(8.23%) 0.000006203 - 2.845312685
227 RY*(20)C7 s(2.68%)p2.99(8.02%)d33.29(89.30%) 0.000000542 - 3.078295734
228 RY*(21)C7 s(0.65%)p99.99(97.86%)d2.32(1.50%) 0.000001054 - 2.699443751
229 RY*(22)C7 s(0.36%)p12.65(4.53%)d99.99(95.11%) 0.000006204 - 1.116107068
230 RY*(1)C8 s(0.42%)p99.99(91.87%)d18.57(7.72%) 0.005749919 - 1.110950865
231 RY*(2)C8 s(0.53%)p99.99(91.66%)d14.89(7.82%) 0.002165532 - 1.099811667
232 RY*(3)C8 s(0.26%)p99.99(73.34%)d99.99(26.40%) 0.001047228 - 0.713314822
233 RY*(4)C8 s(58.83%)p0.10(5.71%)d0.60(35.46%) 0.000805756 - 1.320322255
234 RY*(5)C8 s(2.38%)p11.62(27.69%)d29.36(69.93%) 0.000528633 - 2.025635491
235 RY*(6)C8 s(10.28%)p2.28(23.46%)d6.44(66.26%) 0.000480270 - 1.499264139
236 RY*(7)C8 s(19.94%)p0.74(14.67%)d3.28(65.39%) 0.000377614 - 1.221171418
237 RY*(8)C8 s(20.21%)p1.60(32.28%)d2.35(47.50%) 0.000179145 - 2.566848597
238 RY*(9)C8 s(57.34%)p0.29(16.67%)d0.45(26.00%) 0.000134690 - 1.210626956
239 RY*(10)C8 s(4.24%)p14.31(60.66%)d8.28(35.10%) 0.000079108 - 2.315069450
240 RY*(11)C8 s(6.27%)p2.74(17.18%)d12.21(76.55%) 0.000042073 - 2.566529793
241 RY*(12)C8 s(4.42%)p15.99(70.74%)d5.62(24.84%) 0.000031456 - 2.463086033
242 RY*(13)C8 s(0.27%)p99.99(42.50%)d99.99(57.23%) 0.000038177 - 2.870570030
243 RY*(14)C8 s(9.83%)p6.65(65.43%)d2.52(24.73%) 0.000018270 - 1.791601377
244 RY*(15)C8 s(5.12%)p3.44(17.62%)d15.08(77.26%) 0.000017875 - 1.991520812
245 RY*(16)C8 s(2.26%)p28.63(64.62%)d14.67(33.12%) 0.000022448 - 1.711292278
246 RY*(17)C8 s(7.18%)p9.95(71.40%)d2.98(21.42%) 0.000011184 - 0.915746570
247 RY*(18)C8 s(0.27%)p5.53(1.49%)d99.99(98.24%) 0.000000399 - 3.045995969
248 RY*(19)C8 s(0.52%)p5.68(2.94%)d99.99(96.54%) 0.000003200 - 2.509527831
249 RY*(20)C8 s(1.85%)p1.11(2.05%)d52.00(96.10%) 0.000001518 - 3.471811166
250 RY*(21)C8 s(87.53%)p0.08(7.17%)d0.06(5.29%) 0.000002483 - 18.946883619
251 RY*(22)C8 s(0.17%)p99.99(99.00%)d4.80(0.83%) 0.000000898 - 2.613261187
252 RY*(1)H9 s(96.15%)p0.04(3.85%) 0.000963597 - 1.432226116
253 RY*(2)H9 s(92.32%)p0.08(7.68%) 0.000193916 - 1.614732626
254 RY*(3)H9 s(0.06%)p99.99(99.94%) 0.000187695 - 1.796719549
255 RY*(4)H9 s(9.11%)p9.97(90.89%) 0.000059748 - 2.550286035
256 RY*(5)H9 s(2.40%)p40.60(97.60%) 0.000046070 - 2.443879364
257 RY*(1)H10 s(98.99%)p0.01(1.01%) 0.000445894 - 1.203608577
258 RY*(2)H10 s(0.17%)p99.99(99.83%) 0.000194889 - 1.776667536
259 RY*(3)H10 s(89.77%)p0.11(10.23%) 0.000170117 - 1.896606905
260 RY*(4)H10 s(2.31%)p42.22(97.69%) 0.000044493 - 2.444171171
261 RY*(5)H10 s(8.80%)p10.36(91.20%) 0.000035533 - 2.428157630
262 RY*(1)H11 s(95.81%)p0.04(4.19%) 0.000281435 - 1.086873819
263 RY*(2)H11 s(94.12%)p0.06(5.88%) 0.000170453 - 2.008986951
264 RY*(3)H11 s(0.05%)p99.99(99.95%) 0.000165089 - 1.762315645
265 RY*(4)H11 s(10.06%)p8.94(89.94%) 0.000040858 - 2.430650415
266 RY*(5)H11 s(0.00%)p1.00(100.00%) 0.000046790 - 2.406863887
267 RY*(1)H12 s(98.99%)p0.01(1.01%) 0.000445894 - 1.203608575
268 RY*(2)H12 s(0.17%)p99.99(99.83%) 0.000194889 - 1.776667536
269 RY*(3)H12 s(89.77%)p0.11(10.23%) 0.000170117 - 1.896606904
270 RY*(4)H12 s(2.31%)p42.22(97.69%) 0.000044493 - 2.444171172
271 RY*(5)H12 s(8.80%)p10.36(91.20%) 0.000035533 - 2.428157632
272 RY*(1)H13 s(96.15%)p0.04(3.85%) 0.000963597 - 1.432226115
273 RY*(2)H13 s(92.32%)p0.08(7.68%) 0.000193916 - 1.614732621
274 RY*(3)H13 s(0.06%)p99.99(99.94%) 0.000187695 - 1.796719549
275 RY*(4)H13 s(9.11%)p9.97(90.89%) 0.000059748 - 2.550286039
276 RY*(5)H13 s(2.40%)p40.60(97.60%) 0.000046070 - 2.443879364
277 RY*(1)C14 s(0.66%)p99.99(95.80%)d5.40(3.54%) 0.006161233 - 0.803956517
278 RY*(2)C14 s(34.49%)p1.26(43.45%)d0.64(22.06%) 0.001166218 - 1.135714143
279 RY*(3)C14 s(5.75%)p14.33(82.43%)d2.05(11.82%) 0.000826787 - 0.965326509
280 RY*(4)C14 s(24.43%)p1.60(39.13%)d1.49(36.45%) 0.000504607 - 1.261576135
281 RY*(5)C14 s(9.37%)p8.04(75.32%)d1.63(15.31%) 0.000367743 - 0.668468657
282 RY*(6)C14 s(7.89%)p4.25(33.53%)d7.42(58.58%) 0.000377542 - 1.258203397
283 RY*(7)C14 s(15.45%)p2.38(36.71%)d3.10(47.84%) 0.000229900 - 1.250037513
284 RY*(8)C14 s(4.41%)p7.86(34.67%)d13.81(60.91%) 0.000178867 - 1.386914548
285 RY*(9)C14 s(4.20%)p4.67(19.61%)d18.13(76.19%) 0.000114828 - 1.274656452
286 RY*(10)C14 s(9.38%)p4.21(39.47%)d5.45(51.15%) 0.000086560 - 1.990321252
287 RY*(11)C14 s(19.63%)p2.48(48.69%)d1.61(31.67%) 0.000066348 - 1.782816244
288 RY*(12)C14 s(17.77%)p2.32(41.27%)d2.30(40.96%) 0.000044295 - 2.052739064
289 RY*(13)C14 s(15.76%)p2.54(40.05%)d2.80(44.18%) 0.000039025 - 1.555381544
290 RY*(14)C14 s(6.96%)p6.29(43.77%)d7.08(49.26%) 0.000023444 - 3.044001002
291 RY*(15)C14 s(13.19%)p3.13(41.30%)d3.45(45.51%) 0.000028500 - 1.697122015
292 RY*(16)C14 s(0.98%)p28.26(27.74%)d72.64(71.28%) 0.000021303 - 3.289796757
293 RY*(17)C14 s(91.91%)p0.05(4.15%)d0.04(3.94%) 0.000000841 - 21.381543922
294 RY*(18)C14 s(5.18%)p3.43(17.77%)d14.88(77.05%) 0.000005386 - 2.824068350
295 RY*(19)C14 s(0.54%)p38.54(20.75%)d99.99(78.71%) 0.000003318 - 2.971337699
296 RY*(20)C14 s(7.21%)p5.65(40.74%)d7.22(52.06%) 0.000005785 - 2.046212915
297 RY*(21)C14 s(0.54%)p33.19(17.79%)d99.99(81.67%) 0.000003330 - 2.468914155
298 RY*(22)C14 s(4.38%)p12.85(56.25%)d8.99(39.37%) 0.000002622 - 2.763108169
299 RY*(1)C15 s(6.40%)p13.74(87.86%)d0.90(5.74%) 0.004362600 - 0.724007412
300 RY*(2)C15 s(4.67%)p13.33(62.23%)d7.09(33.10%) 0.001411935 - 1.212700703
301 RY*(3)C15 s(2.51%)p33.61(84.37%)d5.23(13.12%) 0.000810971 - 1.066983494
302 RY*(4)C15 s(28.59%)p1.85(52.92%)d0.65(18.50%) 0.000557223 - 0.940604870
303 RY*(5)C15 s(40.58%)p1.10(44.69%)d0.36(14.72%) 0.000358111 - 1.277288822
304 RY*(6)C15 s(3.58%)p7.73(27.67%)d19.20(68.75%) 0.000244373 - 1.636344517
305 RY*(7)C15 s(36.32%)p0.84(30.42%)d0.92(33.26%) 0.000150467 - 1.513190510
306 RY*(8)C15 s(4.36%)p7.41(32.29%)d14.54(63.36%) 0.000110412 - 2.001979499
307 RY*(9)C15 s(27.87%)p0.98(27.17%)d1.61(44.96%) 0.000074274 - 1.401867188
308 RY*(10)C15 s(3.01%)p6.76(20.33%)d25.50(76.66%) 0.000039563 - 1.962471572
309 RY*(11)C15 s(1.22%)p48.79(59.56%)d32.12(39.21%) 0.000043002 - 1.119819149
310 RY*(12)C15 s(3.08%)p7.38(22.73%)d24.09(74.19%) 0.000031295 - 1.877246495
311 RY*(13)C15 s(3.16%)p6.46(20.39%)d24.21(76.45%) 0.000008811 - 1.505960283
312 RY*(14)C15 s(0.09%)p29.62(2.72%)d99.99(97.19%) 0.000016730 - 2.258954770
313 RY*(15)C15 s(3.37%)p12.07(40.67%)d16.60(55.96%) 0.000007773 - 1.214246794
314 RY*(16)C15 s(8.28%)p2.13(17.66%)d8.94(74.06%) 0.000007575 - 2.455921573
315 RY*(17)C15 s(2.54%)p33.81(85.83%)d4.58(11.63%) 0.000006143 - 2.733855234
316 RY*(18)C15 s(5.13%)p1.53(7.86%)d16.98(87.01%) 0.000002679 - 3.111763636
317 RY*(19)C15 s(99.20%)p0.01(0.58%)d0.00(0.22%) 0.000000186 - 22.876103148
318 RY*(20)C15 s(2.01%)p37.47(75.22%)d11.34(22.77%) 0.000002178 - 1.739717825
319 RY*(21)C15 s(12.00%)p6.57(78.86%)d0.76(9.15%) 0.000002383 - 2.070368694
320 RY*(22)C15 s(2.11%)p8.68(18.30%)d37.73(79.59%) 0.000003115 - 2.599109520
321 RY*(1)C16 s(5.83%)p14.96(87.13%)d1.21(7.05%) 0.004060755 - 0.741707446
322 RY*(2)C16 s(3.37%)p19.58(65.97%)d9.10(30.66%) 0.001510096 - 1.186663478
323 RY*(3)C16 s(0.00%)p1.00(96.30%)d0.04(3.70%) 0.000936404 - 1.012715896
324 RY*(4)C16 s(0.00%)p1.00(82.67%)d0.21(17.33%) 0.000680679 - 0.649518802
325 RY*(5)C16 s(73.59%)p0.13(9.32%)d0.23(17.08%) 0.000417772 - 1.307724516
326 RY*(6)C16 s(47.95%)p0.67(32.02%)d0.42(20.03%) 0.000254058 - 1.024986732
327 RY*(7)C16 s(0.00%)p1.00(2.56%)d38.00(97.44%) 0.000223108 - 2.842987693
328 RY*(8)C16 s(9.11%)p5.57(50.76%)d4.41(40.14%) 0.000152397 - 1.146174670
329 RY*(9)C16 s(12.69%)p1.37(17.44%)d5.51(69.88%) 0.000057656 - 1.317270213
330 RY*(10)C16 s(0.00%)p1.00(37.50%)d1.67(62.50%) 0.000045958 - 2.772085848
331 RY*(11)C16 s(0.00%)p1.00(13.58%)d6.37(86.42%) 0.000022215 - 1.523003320
332 RY*(12)C16 s(1.22%)p20.74(25.36%)d60.07(73.42%) 0.000031600 - 1.461355729
333 RY*(13)C16 s(0.00%)p1.00(5.88%)d16.00(94.12%) 0.000018196 - 2.716131800
334 RY*(14)C16 s(2.62%)p1.39(3.63%)d35.77(93.75%) 0.000001610 - 3.203621318
335 RY*(15)C16 s(17.66%)p4.56(80.58%)d0.10(1.76%) 0.000000866 - 2.023297338
336 RY*(16)C16 s(1.65%)p51.42(84.64%)d8.33(13.72%) 0.000000702 - 3.085847589
337 RY*(17)C16 s(99.64%)p0.00(0.26%)d0.00(0.11%) 0.000000075 - 22.885446221
338 RY*(18)C16 s(0.00%)p1.00(61.66%)d0.62(38.34%) 0.000003352 - 1.304276961
339 RY*(19)C16 s(8.74%)p4.20(36.75%)d6.23(54.50%) 0.000003765 - 0.928101837
340 RY*(20)C16 s(3.70%)p1.34(4.94%)d24.71(91.36%) 0.000000743 - 3.162185920
341 RY*(21)C16 s(12.09%)p1.12(13.52%)d6.15(74.38%) 0.000004684 - 2.626385541
342 RY*(22)C16 s(0.15%)p99.99(87.97%)d78.60(11.88%) 0.000005881 - 0.372385758
343 RY*(1)C17 s(6.40%)p13.74(87.86%)d0.90(5.74%) 0.004362600 - 0.724007412
344 RY*(2)C17 s(4.67%)p13.33(62.23%)d7.09(33.10%) 0.001411935 - 1.212700703
345 RY*(3)C17 s(2.51%)p33.61(84.37%)d5.23(13.12%) 0.000810971 - 1.066983493
346 RY*(4)C17 s(28.59%)p1.85(52.92%)d0.65(18.50%) 0.000557223 - 0.940604868
347 RY*(5)C17 s(40.58%)p1.10(44.69%)d0.36(14.72%) 0.000358111 - 1.277288836
348 RY*(6)C17 s(3.58%)p7.73(27.67%)d19.20(68.75%) 0.000244373 - 1.636344520
349 RY*(7)C17 s(36.32%)p0.84(30.42%)d0.92(33.26%) 0.000150467 - 1.513190483
350 RY*(8)C17 s(4.36%)p7.41(32.29%)d14.54(63.36%) 0.000110412 - 2.001979481
351 RY*(9)C17 s(27.87%)p0.98(27.17%)d1.61(44.96%) 0.000074274 - 1.401867077
352 RY*(10)C17 s(3.01%)p6.76(20.33%)d25.50(76.66%) 0.000039563 - 1.962471578
353 RY*(11)C17 s(1.22%)p48.79(59.56%)d32.12(39.21%) 0.000043002 - 1.119819151
354 RY*(12)C17 s(3.08%)p7.38(22.73%)d24.09(74.19%) 0.000031295 - 1.877246556
355 RY*(13)C17 s(3.16%)p6.46(20.39%)d24.21(76.45%) 0.000008811 - 1.505960288
356 RY*(14)C17 s(0.09%)p29.62(2.72%)d99.99(97.19%) 0.000016730 - 2.258954755
357 RY*(15)C17 s(3.37%)p12.07(40.67%)d16.60(55.96%) 0.000007773 - 1.214246773
358 RY*(16)C17 s(8.28%)p2.13(17.66%)d8.94(74.06%) 0.000007575 - 2.455921579
359 RY*(17)C17 s(2.54%)p33.81(85.83%)d4.58(11.63%) 0.000006143 - 2.733855230
360 RY*(18)C17 s(5.13%)p1.53(7.86%)d16.98(87.01%) 0.000002679 - 3.111763635
361 RY*(19)C17 s(99.20%)p0.01(0.58%)d0.00(0.22%) 0.000000186 - 22.876103158
362 RY*(20)C17 s(2.01%)p37.47(75.22%)d11.34(22.77%) 0.000002178 - 1.739717831
363 RY*(21)C17 s(12.00%)p6.57(78.86%)d0.76(9.15%) 0.000002383 - 2.070368782
364 RY*(22)C17 s(2.11%)p8.68(18.30%)d37.73(79.59%) 0.000003115 - 2.599109519
365 RY*(1)H18 s(96.63%)p0.03(3.37%) 0.000986397 - 1.000550674
366 RY*(2)H18 s(53.56%)p0.87(46.44%) 0.000118971 - 1.826682661
367 RY*(3)H18 s(0.54%)p99.99(99.46%) 0.000115223 - 2.077529884
368 RY*(4)H18 s(45.65%)p1.19(54.35%) 0.000088511 - 2.055666173
369 RY*(5)H18 s(3.65%)p26.38(96.35%) 0.000032049 - 2.578978163
370 RY*(1)H19 s(95.27%)p0.05(4.73%) 0.000532060 - 0.713833701
371 RY*(2)H19 s(59.63%)p0.68(40.37%) 0.000167568 - 1.961869259
372 RY*(3)H19 s(0.08%)p99.99(99.92%) 0.000124082 - 2.089211662
373 RY*(4)H19 s(40.40%)p1.47(59.60%) 0.000058951 - 2.075753927
374 RY*(5)H19 s(4.65%)p20.51(95.35%) 0.000024754 - 2.704119837
375 RY*(1)H20 s(96.16%)p0.04(3.84%) 0.000744144 - 0.747344250
376 RY*(2)H20 s(48.35%)p1.07(51.65%) 0.000160073 - 1.938240237
377 RY*(3)H20 s(0.00%)p1.00(100.00%) 0.000128996 - 2.098190894
378 RY*(4)H20 s(52.88%)p0.89(47.12%) 0.000057831 - 2.081287868
379 RY*(5)H20 s(2.65%)p36.78(97.35%) 0.000029524 - 2.711141547
380 RY*(1)H21 s(98.14%)p0.02(1.86%) 0.001189323 - 0.849395958
381 RY*(2)H21 s(24.32%)p3.11(75.68%) 0.000119111 - 1.953596386
382 RY*(3)H21 s(0.00%)p1.00(100.00%) 0.000118709 - 2.102034541
383 RY*(4)H21 s(72.98%)p0.37(27.02%) 0.000079547 - 2.096795305
384 RY*(5)H21 s(4.59%)p20.80(95.41%) 0.000032767 - 2.571333907
385 RY*(1)H22 s(96.63%)p0.03(3.37%) 0.000986397 - 1.000550674
386 RY*(2)H22 s(53.56%)p0.87(46.44%) 0.000118971 - 1.826682662
387 RY*(3)H22 s(0.54%)p99.99(99.46%) 0.000115223 - 2.077529884
388 RY*(4)H22 s(45.65%)p1.19(54.35%) 0.000088511 - 2.055666173
389 RY*(5)H22 s(3.65%)p26.38(96.35%) 0.000032049 - 2.578978162
390 RY*(1)H23 s(95.27%)p0.05(4.73%) 0.000532060 - 0.713833701
391 RY*(2)H23 s(59.63%)p0.68(40.37%) 0.000167568 - 1.961869259
392 RY*(3)H23 s(0.08%)p99.99(99.92%) 0.000124082 - 2.089211662
393 RY*(4)H23 s(40.40%)p1.47(59.60%) 0.000058951 - 2.075753927
394 RY*(5)H23 s(4.65%)p20.51(95.35%) 0.000024754 - 2.704119836
395 RY*(1)H24 s(98.90%)p0.01(1.10%) 0.001481005 - 0.958189086
396 RY*(2)H24 s(0.93%)p99.99(99.07%) 0.000158327 - 2.055944613
397 RY*(3)H24 s(85.51%)p0.17(14.49%) 0.000089480 - 2.097719563
398 RY*(4)H24 s(0.41%)p99.99(99.59%) 0.000080982 - 2.122829801
399 RY*(5)H24 s(14.30%)p5.99(85.70%) 0.000037748 - 2.363687021
400 RY*(1)H25 s(97.42%)p0.03(2.58%) 0.000826464 - 0.986935764
401 RY*(2)H25 s(26.64%)p2.75(73.36%) 0.000163462 - 2.159374682
402 RY*(3)H25 s(29.63%)p2.38(70.37%) 0.000144295 - 1.981415942
403 RY*(4)H25 s(40.71%)p1.46(59.29%) 0.000078045 - 2.121138212
404 RY*(5)H25 s(5.64%)p16.74(94.36%) 0.000038778 - 2.522330227
405 RY*(1)H26 s(97.42%)p0.03(2.58%) 0.000826464 - 0.986935764
406 RY*(2)H26 s(26.64%)p2.75(73.36%) 0.000163462 - 2.159374682
407 RY*(3)H26 s(29.63%)p2.38(70.37%) 0.000144295 - 1.981415942
408 RY*(4)H26 s(40.71%)p1.46(59.29%) 0.000078045 - 2.121138214
409 RY*(5)H26 s(5.64%)p16.74(94.36%) 0.000038778 - 2.522330225
410 RY*(1)H27 s(98.90%)p0.01(1.10%) 0.001481005 - 0.958189086
411 RY*(2)H27 s(0.93%)p99.99(99.07%) 0.000158327 - 2.055944613
412 RY*(3)H27 s(85.51%)p0.17(14.49%) 0.000089480 - 2.097719562
413 RY*(4)H27 s(0.41%)p99.99(99.59%) 0.000080982 - 2.122829801
414 RY*(5)H27 s(14.30%)p5.99(85.70%) 0.000037748 - 2.363687022

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 668, 669 1.975351409 - -0.824392396
2 BD(1)C1-C17 670, 671 1.930621944 - -0.728151572
3 BD(1)C1-H26 672, 673 1.978830837 - -0.660959299
4 BD(1)C1-H27 674, 675 1.945053841 - -0.646726908
5 BD(1)C2-C3 676, 677 1.976675363 - -0.889778181
6 BD(1)C2-C14 678, 679 1.975351409 - -0.824392395
7 BD(1)C3-C4 680, 681 1.972592613 - -0.848135520
8 BD(1)C3-C8 682, 683 1.972592612 - -0.848135520
9 BD(1)C4-C5 684, 685 1.980303032 - -0.876843015
10 BD(2)C4-C5 686, 687 1.643862977 - -0.418545000
11 BD(1)C4-H13 688, 689 1.977780331 - -0.686410072
12 BD(1)C5-C6 690, 691 1.980774758 - -0.862638086
13 BD(1)C5-H12 692, 693 1.978109436 - -0.669704154
14 BD(1)C6-C7 694, 695 1.980774758 - -0.862638086
15 BD(1)C6-H11 696, 697 1.979881530 - -0.676546025
16 BD(1)C7-C8 698, 699 1.980303032 - -0.876843015
17 BD(2)C7-C8 700, 701 1.643862977 - -0.418545000
18 BD(1)C7-H10 702, 703 1.978109436 - -0.669704154
19 BD(1)C8-H9 704, 705 1.977780332 - -0.686410072
20 BD(1)C14-C15 706, 707 1.930621944 - -0.728151572
21 BD(1)C14-H24 708, 709 1.945053841 - -0.646726908
22 BD(1)C14-H25 710, 711 1.978830837 - -0.660959299
23 BD(1)C15-C16 712, 713 1.983267927 - -0.745468123
24 BD(1)C15-H22 714, 715 1.980198275 - -0.634257473
25 BD(1)C15-H23 716, 717 1.973400840 - -0.629961310
26 BD(1)C16-C17 718, 719 1.983267927 - -0.745468123
27 BD(1)C16-H20 720, 721 1.965982057 - -0.617414140
28 BD(1)C16-H21 722, 723 1.977696299 - -0.620020618
29 BD(1)C17-H18 724, 725 1.980198275 - -0.634257473
30 BD(1)C17-H19 726, 727 1.973400840 - -0.629961310
31 CR(1)C1 728 1.999126323 - -10.191350171
32 CR(1)C2 729 1.999064782 - -10.269145930
33 CR(1)C3 730 1.998847910 - -10.215150691
34 CR(1)C4 731 1.999088406 - -10.209697087
35 CR(1)C5 732 1.999149024 - -10.193410084
36 CR(1)C6 733 1.999173628 - -10.211786306
37 CR(1)C7 734 1.999149024 - -10.193410084
38 CR(1)C8 735 1.999088406 - -10.209697087
39 CR(1)C14 736 1.999126323 - -10.191350171
40 CR(1)C15 737 1.999256302 - -10.182163914
41 CR(1)C16 738 1.999268315 - -10.160389895
42 CR(1)C17 739 1.999256302 - -10.182163914
43 LP*(1)C2 740 0.599932709 - -0.283141237
44 LP(1)C3 741 1.056103320 - -0.287054074
45 LP*(1)C6 742 0.832260695 - -0.270719436
46 RY*(1)C1 743 0.006161233 - 0.803956517
47 RY*(2)C1 744 0.001166218 - 1.135714144
48 RY*(3)C1 745 0.000826787 - 0.965326509
49 RY*(4)C1 746 0.000504607 - 1.261576199
50 RY*(5)C1 747 0.000367743 - 0.668468674
51 RY*(6)C1 748 0.000377542 - 1.258203362
52 RY*(7)C1 749 0.000229900 - 1.250037590
53 RY*(8)C1 750 0.000178867 - 1.386914829
54 RY*(9)C1 751 0.000114828 - 1.274656561
55 RY*(10)C1 752 0.000086560 - 1.990321644
56 RY*(11)C1 753 0.000066348 - 1.782817761
57 RY*(12)C1 754 0.000044295 - 2.052739462
58 RY*(13)C1 755 0.000039025 - 1.555380363
59 RY*(14)C1 756 0.000023444 - 3.044001232
60 RY*(15)C1 757 0.000028500 - 1.697121074
61 RY*(16)C1 758 0.000021303 - 3.289796615
62 RY*(17)C1 759 0.000000841 - 21.381542826
63 RY*(18)C1 760 0.000005386 - 2.824067931
64 RY*(19)C1 761 0.000003318 - 2.971337692
65 RY*(20)C1 762 0.000005785 - 2.046213773
66 RY*(21)C1 763 0.000003330 - 2.468913918
67 RY*(22)C1 764 0.000002622 - 2.763108283
68 RY*(1)C2 765 0.006239694 - 0.915620614
69 RY*(2)C2 766 0.002719137 - 0.763554320
70 RY*(3)C2 767 0.002522355 - 1.315474145
71 RY*(4)C2 768 0.001385618 - 1.008506715
72 RY*(5)C2 769 0.000642189 - 2.428436541
73 RY*(6)C2 770 0.000553486 - 2.560428620
74 RY*(7)C2 771 0.000322292 - 2.621684225
75 RY*(8)C2 772 0.000292954 - 1.833435370
76 RY*(9)C2 773 0.000202616 - 1.904433790
77 RY*(10)C2 774 0.000172909 - 0.810291760
78 RY*(11)C2 775 0.000096700 - 2.381854219
79 RY*(12)C2 776 0.000106305 - 1.958109621
80 RY*(13)C2 777 0.000068483 - 2.485649436
81 RY*(14)C2 778 0.000054546 - 2.796471793
82 RY*(15)C2 779 0.000044382 - 1.900334347
83 RY*(16)C2 780 0.000028617 - 1.535367031
84 RY*(17)C2 781 0.000016547 - 1.856364520
85 RY*(18)C2 782 0.000006950 - 3.084789392
86 RY*(19)C2 783 0.000001830 - 2.734209802
87 RY*(20)C2 784 0.000001058 - 2.951758300
88 RY*(21)C2 785 0.000001469 - 19.468720123
89 RY*(22)C2 786 0.000002537 - 1.865206392
90 RY*(1)C3 787 0.007944595 - 0.956997396
91 RY*(2)C3 788 0.007689820 - 1.022282033
92 RY*(3)C3 789 0.001883403 - 0.645682056
93 RY*(4)C3 790 0.001570706 - 0.599213128
94 RY*(5)C3 791 0.000923658 - 1.226220111
95 RY*(6)C3 792 0.000901621 - 2.718838681
96 RY*(7)C3 793 0.000733619 - 0.786140110
97 RY*(8)C3 794 0.000499315 - 1.730524629
98 RY*(9)C3 795 0.000397175 - 2.507822051
99 RY*(10)C3 796 0.000254174 - 2.729495882
100 RY*(11)C3 797 0.000199083 - 1.191635336
101 RY*(12)C3 798 0.000107965 - 1.126459911
102 RY*(13)C3 799 0.000104142 - 2.798457569
103 RY*(14)C3 800 0.000076658 - 2.503887554
104 RY*(15)C3 801 0.000061736 - 1.618636399
105 RY*(16)C3 802 0.000036460 - 3.434137591
106 RY*(17)C3 803 0.000038226 - 2.987363890
107 RY*(18)C3 804 0.000021836 - 1.804816910
108 RY*(19)C3 805 0.000003651 - 19.844423418
109 RY*(20)C3 806 0.000002130 - 3.370500595
110 RY*(21)C3 807 0.000000678 - 2.898015410
111 RY*(22)C3 808 0.000001475 - 2.685763795
112 RY*(1)C4 809 0.005749919 - 1.110950865
113 RY*(2)C4 810 0.002165532 - 1.099811667
114 RY*(3)C4 811 0.001047228 - 0.713314820
115 RY*(4)C4 812 0.000805756 - 1.320322257
116 RY*(5)C4 813 0.000528633 - 2.025635511
117 RY*(6)C4 814 0.000480270 - 1.499264237
118 RY*(7)C4 815 0.000377614 - 1.221171479
119 RY*(8)C4 816 0.000179145 - 2.566850756
120 RY*(9)C4 817 0.000134690 - 1.210625131
121 RY*(10)C4 818 0.000079108 - 2.315069178
122 RY*(11)C4 819 0.000042073 - 2.566529732
123 RY*(12)C4 820 0.000031456 - 2.463089246
124 RY*(13)C4 821 0.000038177 - 2.870572103
125 RY*(14)C4 822 0.000018270 - 1.791599073
126 RY*(15)C4 823 0.000017875 - 1.991522020
127 RY*(16)C4 824 0.000022448 - 1.711289414
128 RY*(17)C4 825 0.000011184 - 0.915746634
129 RY*(18)C4 826 0.000000399 - 3.045996015
130 RY*(19)C4 827 0.000003200 - 2.509527884
131 RY*(20)C4 828 0.000001518 - 3.471810862
132 RY*(21)C4 829 0.000002483 - 18.946882202
133 RY*(22)C4 830 0.000000898 - 2.613261237
134 RY*(1)C5 831 0.006374025 - 1.083579529
135 RY*(2)C5 832 0.002227270 - 1.165143941
136 RY*(3)C5 833 0.000664856 - 0.356849432
137 RY*(4)C5 834 0.000645112 - 1.782839785
138 RY*(5)C5 835 0.000509827 - 1.884890838
139 RY*(6)C5 836 0.000248630 - 2.481662548
140 RY*(7)C5 837 0.000149621 - 1.729911080
141 RY*(8)C5 838 0.000124856 - 1.151345252
142 RY*(9)C5 839 0.000094866 - 2.750453353
143 RY*(10)C5 840 0.000057423 - 1.938406088
144 RY*(11)C5 841 0.000019224 - 2.643879505
145 RY*(12)C5 842 0.000028009 - 3.094679986
146 RY*(13)C5 843 0.000022188 - 3.209676745
147 RY*(14)C5 844 0.000013261 - 3.669778017
148 RY*(15)C5 845 0.000003586 - 1.721468139
149 RY*(16)C5 846 0.000001157 - 2.593736636
150 RY*(17)C5 847 0.000001647 - 15.509903297
151 RY*(18)C5 848 0.000008185 - 0.378785208
152 RY*(19)C5 849 0.000006203 - 2.845312712
153 RY*(20)C5 850 0.000000542 - 3.078295961
154 RY*(21)C5 851 0.000001054 - 2.699444037
155 RY*(22)C5 852 0.000006204 - 1.116107167
156 RY*(1)C6 853 0.006093274 - 1.086877113
157 RY*(2)C6 854 0.002032691 - 1.171898727
158 RY*(3)C6 855 0.000699678 - 1.647684363
159 RY*(4)C6 856 0.000654446 - 1.279537982
160 RY*(5)C6 857 0.000419491 - 0.372584634
161 RY*(6)C6 858 0.000330513 - 2.515595729
162 RY*(7)C6 859 0.000144836 - 1.484233532
163 RY*(8)C6 860 0.000112954 - 2.143144459
164 RY*(9)C6 861 0.000056822 - 3.176746248
165 RY*(10)C6 862 0.000041373 - 3.359619913
166 RY*(11)C6 863 0.000016707 - 2.132451530
167 RY*(12)C6 864 0.000022028 - 2.119878984
168 RY*(13)C6 865 0.000014062 - 1.642400728
169 RY*(14)C6 866 0.000022383 - 2.948742416
170 RY*(15)C6 867 0.000008836 - 1.153115883
171 RY*(16)C6 868 0.000000521 - 1.649853169
172 RY*(17)C6 869 0.000000084 - 2.573453163
173 RY*(18)C6 870 0.000000747 - 18.121371665
174 RY*(19)C6 871 0.000000629 - 1.290451200
175 RY*(20)C6 872 0.000000828 - 3.234180372
176 RY*(21)C6 873 0.000000301 - 1.062894698
177 RY*(22)C6 874 0.000000121 - 2.842045339
178 RY*(1)C7 875 0.006374025 - 1.083579529
179 RY*(2)C7 876 0.002227270 - 1.165143941
180 RY*(3)C7 877 0.000664856 - 0.356849398
181 RY*(4)C7 878 0.000645112 - 1.782839812
182 RY*(5)C7 879 0.000509827 - 1.884890792
183 RY*(6)C7 880 0.000248630 - 2.481662302
184 RY*(7)C7 881 0.000149621 - 1.729910034
185 RY*(8)C7 882 0.000124856 - 1.151345657
186 RY*(9)C7 883 0.000094866 - 2.750453170
187 RY*(10)C7 884 0.000057423 - 1.938405964
188 RY*(11)C7 885 0.000019224 - 2.643878936
189 RY*(12)C7 886 0.000028009 - 3.094681551
190 RY*(13)C7 887 0.000022188 - 3.209676859
191 RY*(14)C7 888 0.000013261 - 3.669776150
192 RY*(15)C7 889 0.000003586 - 1.721468068
193 RY*(16)C7 890 0.000001157 - 2.593736356
194 RY*(17)C7 891 0.000001647 - 15.509906468
195 RY*(18)C7 892 0.000008185 - 0.378785031
196 RY*(19)C7 893 0.000006203 - 2.845312685
197 RY*(20)C7 894 0.000000542 - 3.078295734
198 RY*(21)C7 895 0.000001054 - 2.699443751
199 RY*(22)C7 896 0.000006204 - 1.116107068
200 RY*(1)C8 897 0.005749919 - 1.110950865
201 RY*(2)C8 898 0.002165532 - 1.099811667
202 RY*(3)C8 899 0.001047228 - 0.713314822
203 RY*(4)C8 900 0.000805756 - 1.320322255
204 RY*(5)C8 901 0.000528633 - 2.025635491
205 RY*(6)C8 902 0.000480270 - 1.499264139
206 RY*(7)C8 903 0.000377614 - 1.221171418
207 RY*(8)C8 904 0.000179145 - 2.566848597
208 RY*(9)C8 905 0.000134690 - 1.210626956
209 RY*(10)C8 906 0.000079108 - 2.315069450
210 RY*(11)C8 907 0.000042073 - 2.566529793
211 RY*(12)C8 908 0.000031456 - 2.463086033
212 RY*(13)C8 909 0.000038177 - 2.870570030
213 RY*(14)C8 910 0.000018270 - 1.791601376
214 RY*(15)C8 911 0.000017875 - 1.991520812
215 RY*(16)C8 912 0.000022448 - 1.711292278
216 RY*(17)C8 913 0.000011184 - 0.915746570
217 RY*(18)C8 914 0.000000399 - 3.045995969
218 RY*(19)C8 915 0.000003200 - 2.509527831
219 RY*(20)C8 916 0.000001518 - 3.471811166
220 RY*(21)C8 917 0.000002483 - 18.946883619
221 RY*(22)C8 918 0.000000898 - 2.613261187
222 RY*(1)H9 919 0.000963597 - 1.432226116
223 RY*(2)H9 920 0.000193916 - 1.614732626
224 RY*(3)H9 921 0.000187695 - 1.796719549
225 RY*(4)H9 922 0.000059748 - 2.550286035
226 RY*(5)H9 923 0.000046070 - 2.443879364
227 RY*(1)H10 924 0.000445894 - 1.203608577
228 RY*(2)H10 925 0.000194889 - 1.776667536
229 RY*(3)H10 926 0.000170117 - 1.896606905
230 RY*(4)H10 927 0.000044493 - 2.444171171
231 RY*(5)H10 928 0.000035533 - 2.428157630
232 RY*(1)H11 929 0.000281435 - 1.086873819
233 RY*(2)H11 930 0.000170453 - 2.008986951
234 RY*(3)H11 931 0.000165089 - 1.762315645
235 RY*(4)H11 932 0.000040858 - 2.430650415
236 RY*(5)H11 933 0.000046790 - 2.406863887
237 RY*(1)H12 934 0.000445894 - 1.203608575
238 RY*(2)H12 935 0.000194889 - 1.776667536
239 RY*(3)H12 936 0.000170117 - 1.896606904
240 RY*(4)H12 937 0.000044493 - 2.444171172
241 RY*(5)H12 938 0.000035533 - 2.428157632
242 RY*(1)H13 939 0.000963597 - 1.432226115
243 RY*(2)H13 940 0.000193916 - 1.614732621
244 RY*(3)H13 941 0.000187695 - 1.796719549
245 RY*(4)H13 942 0.000059748 - 2.550286039
246 RY*(5)H13 943 0.000046070 - 2.443879364
247 RY*(1)C14 944 0.006161233 - 0.803956517
248 RY*(2)C14 945 0.001166218 - 1.135714143
249 RY*(3)C14 946 0.000826787 - 0.965326509
250 RY*(4)C14 947 0.000504607 - 1.261576135
251 RY*(5)C14 948 0.000367743 - 0.668468657
252 RY*(6)C14 949 0.000377542 - 1.258203397
253 RY*(7)C14 950 0.000229900 - 1.250037513
254 RY*(8)C14 951 0.000178867 - 1.386914548
255 RY*(9)C14 952 0.000114828 - 1.274656452
256 RY*(10)C14 953 0.000086560 - 1.990321252
257 RY*(11)C14 954 0.000066348 - 1.782816244
258 RY*(12)C14 955 0.000044295 - 2.052739064
259 RY*(13)C14 956 0.000039025 - 1.555381544
260 RY*(14)C14 957 0.000023444 - 3.044001002
261 RY*(15)C14 958 0.000028500 - 1.697122015
262 RY*(16)C14 959 0.000021303 - 3.289796757
263 RY*(17)C14 960 0.000000841 - 21.381543922
264 RY*(18)C14 961 0.000005386 - 2.824068350
265 RY*(19)C14 962 0.000003318 - 2.971337699
266 RY*(20)C14 963 0.000005785 - 2.046212915
267 RY*(21)C14 964 0.000003330 - 2.468914155
268 RY*(22)C14 965 0.000002622 - 2.763108169
269 RY*(1)C15 966 0.004362600 - 0.724007412
270 RY*(2)C15 967 0.001411935 - 1.212700703
271 RY*(3)C15 968 0.000810971 - 1.066983494
272 RY*(4)C15 969 0.000557223 - 0.940604870
273 RY*(5)C15 970 0.000358111 - 1.277288822
274 RY*(6)C15 971 0.000244373 - 1.636344517
275 RY*(7)C15 972 0.000150467 - 1.513190510
276 RY*(8)C15 973 0.000110412 - 2.001979499
277 RY*(9)C15 974 0.000074274 - 1.401867188
278 RY*(10)C15 975 0.000039563 - 1.962471572
279 RY*(11)C15 976 0.000043002 - 1.119819149
280 RY*(12)C15 977 0.000031295 - 1.877246495
281 RY*(13)C15 978 0.000008811 - 1.505960283
282 RY*(14)C15 979 0.000016730 - 2.258954770
283 RY*(15)C15 980 0.000007773 - 1.214246794
284 RY*(16)C15 981 0.000007575 - 2.455921573
285 RY*(17)C15 982 0.000006143 - 2.733855234
286 RY*(18)C15 983 0.000002679 - 3.111763636
287 RY*(19)C15 984 0.000000186 - 22.876103148
288 RY*(20)C15 985 0.000002178 - 1.739717825
289 RY*(21)C15 986 0.000002383 - 2.070368694
290 RY*(22)C15 987 0.000003115 - 2.599109520
291 RY*(1)C16 988 0.004060755 - 0.741707446
292 RY*(2)C16 989 0.001510096 - 1.186663478
293 RY*(3)C16 990 0.000936404 - 1.012715896
294 RY*(4)C16 991 0.000680679 - 0.649518802
295 RY*(5)C16 992 0.000417772 - 1.307724516
296 RY*(6)C16 993 0.000254058 - 1.024986732
297 RY*(7)C16 994 0.000223108 - 2.842987693
298 RY*(8)C16 995 0.000152397 - 1.146174670
299 RY*(9)C16 996 0.000057656 - 1.317270213
300 RY*(10)C16 997 0.000045958 - 2.772085848
301 RY*(11)C16 998 0.000022215 - 1.523003320
302 RY*(12)C16 999 0.000031600 - 1.461355729
303 RY*(13)C16 1000 0.000018196 - 2.716131800
304 RY*(14)C16 1001 0.000001610 - 3.203621318
305 RY*(15)C16 1002 0.000000866 - 2.023297338
306 RY*(16)C16 1003 0.000000702 - 3.085847589
307 RY*(17)C16 1004 0.000000075 - 22.885446221
308 RY*(18)C16 1005 0.000003352 - 1.304276961
309 RY*(19)C16 1006 0.000003765 - 0.928101837
310 RY*(20)C16 1007 0.000000743 - 3.162185920
311 RY*(21)C16 1008 0.000004684 - 2.626385541
312 RY*(22)C16 1009 0.000005881 - 0.372385758
313 RY*(1)C17 1010 0.004362600 - 0.724007412
314 RY*(2)C17 1011 0.001411935 - 1.212700703
315 RY*(3)C17 1012 0.000810971 - 1.066983493
316 RY*(4)C17 1013 0.000557223 - 0.940604868
317 RY*(5)C17 1014 0.000358111 - 1.277288836
318 RY*(6)C17 1015 0.000244373 - 1.636344520
319 RY*(7)C17 1016 0.000150467 - 1.513190483
320 RY*(8)C17 1017 0.000110412 - 2.001979481
321 RY*(9)C17 1018 0.000074274 - 1.401867077
322 RY*(10)C17 1019 0.000039563 - 1.962471578
323 RY*(11)C17 1020 0.000043002 - 1.119819151
324 RY*(12)C17 1021 0.000031295 - 1.877246556
325 RY*(13)C17 1022 0.000008811 - 1.505960288
326 RY*(14)C17 1023 0.000016730 - 2.258954755
327 RY*(15)C17 1024 0.000007773 - 1.214246773
328 RY*(16)C17 1025 0.000007575 - 2.455921579
329 RY*(17)C17 1026 0.000006143 - 2.733855230
330 RY*(18)C17 1027 0.000002679 - 3.111763635
331 RY*(19)C17 1028 0.000000186 - 22.876103158
332 RY*(20)C17 1029 0.000002178 - 1.739717831
333 RY*(21)C17 1030 0.000002383 - 2.070368782
334 RY*(22)C17 1031 0.000003115 - 2.599109519
335 RY*(1)H18 1032 0.000986397 - 1.000550674
336 RY*(2)H18 1033 0.000118971 - 1.826682661
337 RY*(3)H18 1034 0.000115223 - 2.077529884
338 RY*(4)H18 1035 0.000088511 - 2.055666173
339 RY*(5)H18 1036 0.000032049 - 2.578978163
340 RY*(1)H19 1037 0.000532060 - 0.713833701
341 RY*(2)H19 1038 0.000167568 - 1.961869259
342 RY*(3)H19 1039 0.000124082 - 2.089211662
343 RY*(4)H19 1040 0.000058951 - 2.075753927
344 RY*(5)H19 1041 0.000024754 - 2.704119837
345 RY*(1)H20 1042 0.000744144 - 0.747344250
346 RY*(2)H20 1043 0.000160073 - 1.938240237
347 RY*(3)H20 1044 0.000128996 - 2.098190894
348 RY*(4)H20 1045 0.000057831 - 2.081287868
349 RY*(5)H20 1046 0.000029524 - 2.711141547
350 RY*(1)H21 1047 0.001189323 - 0.849395958
351 RY*(2)H21 1048 0.000119111 - 1.953596386
352 RY*(3)H21 1049 0.000118709 - 2.102034541
353 RY*(4)H21 1050 0.000079547 - 2.096795305
354 RY*(5)H21 1051 0.000032767 - 2.571333907
355 RY*(1)H22 1052 0.000986397 - 1.000550674
356 RY*(2)H22 1053 0.000118971 - 1.826682662
357 RY*(3)H22 1054 0.000115223 - 2.077529884
358 RY*(4)H22 1055 0.000088511 - 2.055666173
359 RY*(5)H22 1056 0.000032049 - 2.578978162
360 RY*(1)H23 1057 0.000532060 - 0.713833701
361 RY*(2)H23 1058 0.000167568 - 1.961869259
362 RY*(3)H23 1059 0.000124082 - 2.089211662
363 RY*(4)H23 1060 0.000058951 - 2.075753927
364 RY*(5)H23 1061 0.000024754 - 2.704119836
365 RY*(1)H24 1062 0.001481005 - 0.958189086
366 RY*(2)H24 1063 0.000158327 - 2.055944613
367 RY*(3)H24 1064 0.000089480 - 2.097719563
368 RY*(4)H24 1065 0.000080982 - 2.122829801
369 RY*(5)H24 1066 0.000037748 - 2.363687021
370 RY*(1)H25 1067 0.000826464 - 0.986935764
371 RY*(2)H25 1068 0.000163462 - 2.159374682
372 RY*(3)H25 1069 0.000144295 - 1.981415942
373 RY*(4)H25 1070 0.000078045 - 2.121138212
374 RY*(5)H25 1071 0.000038778 - 2.522330227
375 RY*(1)H26 1072 0.000826464 - 0.986935764
376 RY*(2)H26 1073 0.000163462 - 2.159374682
377 RY*(3)H26 1074 0.000144295 - 1.981415942
378 RY*(4)H26 1075 0.000078045 - 2.121138214
379 RY*(5)H26 1076 0.000038778 - 2.522330225
380 RY*(1)H27 1077 0.001481005 - 0.958189086
381 RY*(2)H27 1078 0.000158327 - 2.055944613
382 RY*(3)H27 1079 0.000089480 - 2.097719562
383 RY*(4)H27 1080 0.000080982 - 2.122829801
384 RY*(5)H27 1081 0.000037748 - 2.363687022
385 BD*(1)C1-C2 0.020996817 - 0.259749674
386 BD*(1)C1-C17 0.016394574 - 0.194899655
387 BD*(1)C1-H26 0.012834368 - 0.260594658
388 BD*(1)C1-H27 0.016420469 - 0.232627142
389 BD*(1)C2-C3 0.031843153 - 0.360001124
390 BD*(1)C2-C14 0.020996817 - 0.259749673
391 BD*(1)C3-C4 0.026502350 - 0.349458495
392 BD*(1)C3-C8 0.026502350 - 0.349458495
393 BD*(1)C4-C5 0.013498779 - 0.425654800
394 BD*(2)C4-C5 0.207538670 - -0.128064070
395 BD*(1)C4-H13 0.013585101 - 0.284553420
396 BD*(1)C5-C6 0.015540816 - 0.397157795
397 BD*(1)C5-H12 0.013733289 - 0.286380497
398 BD*(1)C6-C7 0.015540816 - 0.397157795
399 BD*(1)C6-H11 0.012140211 - 0.287882746
400 BD*(1)C7-C8 0.013498779 - 0.425654800
401 BD*(2)C7-C8 0.207538670 - -0.128064070
402 BD*(1)C7-H10 0.013733289 - 0.286380497
403 BD*(1)C8-H9 0.013585101 - 0.284553420
404 BD*(1)C14-C15 0.016394574 - 0.194899655
405 BD*(1)C14-H24 0.016420469 - 0.232627142
406 BD*(1)C14-H25 0.012834368 - 0.260594658
407 BD*(1)C15-C16 0.012272188 - 0.255485250
408 BD*(1)C15-H22 0.015460302 - 0.263823379
409 BD*(1)C15-H23 0.010629597 - 0.277920342
410 BD*(1)C16-C17 0.012272188 - 0.255485250
411 BD*(1)C16-H20 0.011470078 - 0.280018628
412 BD*(1)C16-H21 0.015613381 - 0.268750563
413 BD*(1)C17-H18 0.015460302 - 0.263823379
414 BD*(1)C17-H19 0.010629597 - 0.277920342

Quote

TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE.