WebMO Job Summary

409650: C10H11Br Wittig prod E isomer conf 2, 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 C10H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2961.93247454 Hartree
Dipole Moment 2.4367 Debye
Server class (411219)
CPU time 913 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4181953 0.04730590321
b 0.3788008 0.01263543461
c 0.3075368 0.01025832344

Partial Charges

Atom Symbol Charge
1 C -0.701283  
2 C 0.313431  
3 C 1.388240  
4 C -0.827806  
5 C 0.566568  
6 C -0.465432  
7 C -0.105191  
8 C -0.517276  
9 H 0.082766  
10 H 0.089149  
11 H 0.113264  
12 Br -0.071149  
13 H 0.118792  
14 C -0.218295  
15 C -0.599105  
16 H 0.132257  
17 H 0.128717  
18 H 0.104688  
19 H 0.087265  
20 H 0.110617  
21 H 0.138235  
22 H 0.131548  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.81625
2 - 2 - -62.47047
3 - 2 - -56.2903
4 - 2 - -56.28642
5 - 2 - -56.28633
6 - 2 - -10.23357
7 - 2 - -10.19633
8 - 2 - -10.1878
9 - 2 - -10.18724
10 - 2 - -10.18664
11 - 2 - -10.1861
12 - 2 - -10.18207
13 - 2 - -10.1765
14 - 2 - -10.17237
15 - 2 - -10.17231
16 - 2 - -8.68889
17 - 2 - -6.51988
18 - 2 - -6.50748
19 - 2 - -6.50723
20 - 2 - -2.63027
21 - 2 - -2.62663
22 - 2 - -2.62651
23 - 2 - -2.61659
24 - 2 - -2.61657
25 - 2 - -0.88524
26 - 2 - -0.8311
27 - 2 - -0.80207
28 - 2 - -0.7626
29 - 2 - -0.74043
30 - 2 - -0.72275
31 - 2 - -0.67417
32 - 2 - -0.62515
33 - 2 - -0.59912
34 - 2 - -0.5394
35 - 2 - -0.52326
36 - 2 - -0.48515
37 - 2 - -0.47748
38 - 2 - -0.4495
39 - 2 - -0.43746
40 - 2 - -0.42651
41 - 2 - -0.422
42 - 2 - -0.41186
43 - 2 - -0.4021
44 - 2 - -0.39209
45 - 2 - -0.38924
46 - 2 - -0.36794
47 - 2 - -0.35767
48 - 2 - -0.34386
49 - 2 - -0.31942
50 - 2 - -0.29203
51 - 2 - -0.28603
52 - 2 - -0.2525
53 - 2 - -0.23473
54 - 0 - -0.04117
55 - 0 - -0.02711
56 - 0 - -0.01577
57 - 0 - -0.00239
58 - 0 - 0.00852
59 - 0 - 0.01326
60 - 0 - 0.02187
61 - 0 - 0.02817
62 - 0 - 0.03242
63 - 0 - 0.03936
64 - 0 - 0.04313
65 - 0 - 0.0503
66 - 0 - 0.05197
67 - 0 - 0.05655
68 - 0 - 0.05855
69 - 0 - 0.07107
70 - 0 - 0.07311
71 - 0 - 0.0788
72 - 0 - 0.08647
73 - 0 - 0.09307
74 - 0 - 0.09547
75 - 0 - 0.09942
76 - 0 - 0.10356
77 - 0 - 0.11231
78 - 0 - 0.1139
79 - 0 - 0.12642
80 - 0 - 0.13227
81 - 0 - 0.13588
82 - 0 - 0.13774
83 - 0 - 0.1448
84 - 0 - 0.14986
85 - 0 - 0.15526
86 - 0 - 0.15945
87 - 0 - 0.16598
88 - 0 - 0.17118
89 - 0 - 0.18026
90 - 0 - 0.1815
91 - 0 - 0.18934
92 - 0 - 0.19366
93 - 0 - 0.19434
94 - 0 - 0.19699
95 - 0 - 0.20164
96 - 0 - 0.20715
97 - 0 - 0.20898
98 - 0 - 0.21819
99 - 0 - 0.21935
100 - 0 - 0.22482
101 - 0 - 0.22797
102 - 0 - 0.23372
103 - 0 - 0.24075
104 - 0 - 0.24581
105 - 0 - 0.24749
106 - 0 - 0.25071
107 - 0 - 0.25707
108 - 0 - 0.26329
109 - 0 - 0.26857
110 - 0 - 0.27383
111 - 0 - 0.27894
112 - 0 - 0.28506
113 - 0 - 0.29338
114 - 0 - 0.30218
115 - 0 - 0.30513
116 - 0 - 0.31185
117 - 0 - 0.3277
118 - 0 - 0.33386
119 - 0 - 0.3437
120 - 0 - 0.36744
121 - 0 - 0.37364
122 - 0 - 0.38003
123 - 0 - 0.40536
124 - 0 - 0.40719
125 - 0 - 0.4193
126 - 0 - 0.43101
127 - 0 - 0.43656
128 - 0 - 0.44867
129 - 0 - 0.45127
130 - 0 - 0.45858
131 - 0 - 0.46654
132 - 0 - 0.47065
133 - 0 - 0.48222
134 - 0 - 0.49113
135 - 0 - 0.50458
136 - 0 - 0.50728
137 - 0 - 0.52368
138 - 0 - 0.52633
139 - 0 - 0.53963
140 - 0 - 0.54484
141 - 0 - 0.56589
142 - 0 - 0.56704
143 - 0 - 0.57248
144 - 0 - 0.58126
145 - 0 - 0.58558
146 - 0 - 0.59438
147 - 0 - 0.59975
148 - 0 - 0.60333
149 - 0 - 0.61375
150 - 0 - 0.61824
151 - 0 - 0.62445
152 - 0 - 0.62588
153 - 0 - 0.63623
154 - 0 - 0.64144
155 - 0 - 0.64986
156 - 0 - 0.65154
157 - 0 - 0.65997
158 - 0 - 0.67213
159 - 0 - 0.67686
160 - 0 - 0.68484
161 - 0 - 0.69517
162 - 0 - 0.69728
163 - 0 - 0.70316
164 - 0 - 0.71617
165 - 0 - 0.71981
166 - 0 - 0.73773
167 - 0 - 0.74216
168 - 0 - 0.75027
169 - 0 - 0.77175
170 - 0 - 0.77767
171 - 0 - 0.78309
172 - 0 - 0.79576
173 - 0 - 0.79709
174 - 0 - 0.80566
175 - 0 - 0.81237
176 - 0 - 0.82969
177 - 0 - 0.8357
178 - 0 - 0.84712
179 - 0 - 0.85829
180 - 0 - 0.86235
181 - 0 - 0.88256
182 - 0 - 0.88962
183 - 0 - 0.89839
184 - 0 - 0.90586
185 - 0 - 0.9355
186 - 0 - 0.94885
187 - 0 - 0.96665
188 - 0 - 0.97171
189 - 0 - 0.9913
190 - 0 - 1.01075
191 - 0 - 1.01489
192 - 0 - 1.04916
193 - 0 - 1.07064
194 - 0 - 1.08153
195 - 0 - 1.09785
196 - 0 - 1.10569
197 - 0 - 1.11741
198 - 0 - 1.14197
199 - 0 - 1.14873
200 - 0 - 1.16175
201 - 0 - 1.17751
202 - 0 - 1.18981
203 - 0 - 1.21699
204 - 0 - 1.22781
205 - 0 - 1.23739
206 - 0 - 1.26042
207 - 0 - 1.26845
208 - 0 - 1.29153
209 - 0 - 1.29581
210 - 0 - 1.30867
211 - 0 - 1.31301
212 - 0 - 1.31793
213 - 0 - 1.34431
214 - 0 - 1.35461
215 - 0 - 1.36936
216 - 0 - 1.37541
217 - 0 - 1.39719
218 - 0 - 1.4154
219 - 0 - 1.4388
220 - 0 - 1.46505
221 - 0 - 1.47743
222 - 0 - 1.49885
223 - 0 - 1.50716
224 - 0 - 1.52817
225 - 0 - 1.53723
226 - 0 - 1.54689
227 - 0 - 1.58258
228 - 0 - 1.61136
229 - 0 - 1.62718
230 - 0 - 1.64891
231 - 0 - 1.69697
232 - 0 - 1.71567
233 - 0 - 1.73855
234 - 0 - 1.74302
235 - 0 - 1.77222
236 - 0 - 1.78985
237 - 0 - 1.81053
238 - 0 - 1.83774
239 - 0 - 1.85374
240 - 0 - 1.85859
241 - 0 - 1.86351
242 - 0 - 1.89642
243 - 0 - 1.90882
244 - 0 - 1.92426
245 - 0 - 1.94576
246 - 0 - 1.96698
247 - 0 - 1.98136
248 - 0 - 1.99893
249 - 0 - 2.03081
250 - 0 - 2.06384
251 - 0 - 2.1383
252 - 0 - 2.15179
253 - 0 - 2.18309
254 - 0 - 2.19013
255 - 0 - 2.20155
256 - 0 - 2.22746
257 - 0 - 2.23968
258 - 0 - 2.2607
259 - 0 - 2.27518
260 - 0 - 2.28008
261 - 0 - 2.30766
262 - 0 - 2.33414
263 - 0 - 2.34046
264 - 0 - 2.37247
265 - 0 - 2.40839
266 - 0 - 2.43269
267 - 0 - 2.46154
268 - 0 - 2.48746
269 - 0 - 2.51592
270 - 0 - 2.55714
271 - 0 - 2.56599
272 - 0 - 2.61879
273 - 0 - 2.64287
274 - 0 - 2.64531
275 - 0 - 2.67154
276 - 0 - 2.68982
277 - 0 - 2.71398
278 - 0 - 2.72766
279 - 0 - 2.75174
280 - 0 - 2.77335
281 - 0 - 2.785
282 - 0 - 2.80587
283 - 0 - 2.80946
284 - 0 - 2.84215
285 - 0 - 2.84603
286 - 0 - 2.86423
287 - 0 - 2.87171
288 - 0 - 2.89776
289 - 0 - 2.92725
290 - 0 - 2.94558
291 - 0 - 2.99758
292 - 0 - 3.02037
293 - 0 - 3.03972
294 - 0 - 3.08541
295 - 0 - 3.09456
296 - 0 - 3.11166
297 - 0 - 3.13182
298 - 0 - 3.14987
299 - 0 - 3.1695
300 - 0 - 3.19119
301 - 0 - 3.19625
302 - 0 - 3.21393
303 - 0 - 3.23868
304 - 0 - 3.25371
305 - 0 - 3.2654
306 - 0 - 3.28034
307 - 0 - 3.29293
308 - 0 - 3.30577
309 - 0 - 3.31896
310 - 0 - 3.35329
311 - 0 - 3.3581
312 - 0 - 3.37504
313 - 0 - 3.38134
314 - 0 - 3.41684
315 - 0 - 3.4309
316 - 0 - 3.43827
317 - 0 - 3.47085
318 - 0 - 3.48203
319 - 0 - 3.49342
320 - 0 - 3.51218
321 - 0 - 3.51779
322 - 0 - 3.53318
323 - 0 - 3.54516
324 - 0 - 3.55513
325 - 0 - 3.57614
326 - 0 - 3.57868
327 - 0 - 3.58293
328 - 0 - 3.59743
329 - 0 - 3.61527
330 - 0 - 3.63017
331 - 0 - 3.64091
332 - 0 - 3.66204
333 - 0 - 3.68761
334 - 0 - 3.7074
335 - 0 - 3.73103
336 - 0 - 3.75809
337 - 0 - 3.76222
338 - 0 - 3.78573
339 - 0 - 3.80063
340 - 0 - 3.81898
341 - 0 - 3.85996
342 - 0 - 3.88789
343 - 0 - 3.89215
344 - 0 - 3.92121
345 - 0 - 3.92961
346 - 0 - 3.94489
347 - 0 - 3.98424
348 - 0 - 3.99429
349 - 0 - 4.02325
350 - 0 - 4.10058
351 - 0 - 4.14103
352 - 0 - 4.16071
353 - 0 - 4.20925
354 - 0 - 4.23848
355 - 0 - 4.26174
356 - 0 - 4.3055
357 - 0 - 4.38114
358 - 0 - 4.47344
359 - 0 - 4.47779
360 - 0 - 4.57778
361 - 0 - 4.66758
362 - 0 - 4.77495
363 - 0 - 4.81728
364 - 0 - 5.03789
365 - 0 - 5.27469
366 - 0 - 6.20815
367 - 0 - 6.25277
368 - 0 - 6.25652
369 - 0 - 6.416
370 - 0 - 6.43413
371 - 0 - 6.9876
372 - 0 - 7.57235
373 - 0 - 7.69989
374 - 0 - 7.87628
375 - 0 - 23.63051
376 - 0 - 23.81149
377 - 0 - 23.96617
378 - 0 - 23.98906
379 - 0 - 24.00916
380 - 0 - 24.04197
381 - 0 - 24.09239
382 - 0 - 24.12444
383 - 0 - 24.1591
384 - 0 - 24.29586
385 - 0 - 48.12274
386 - 0 - 289.78021
387 - 0 - 289.91036
388 - 0 - 290.10595102
389 - 0 - 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.59260  
2 C -0.04735  
3 C -0.03348  
4 C -0.22111  
5 C -0.09152  
6 C -0.23573  
7 C -0.18015  
8 C -0.19862  
9 H 0.20724  
10 H 0.20916  
11 H 0.22204  
12 Br 0.05847  
13 H 0.22458  
14 C -0.15818  
15 C -0.60067  
16 H 0.21113  
17 H 0.21021  
18 H 0.19974  
19 H 0.19150  
20 H 0.20720  
21 H 0.21094  
22 H 0.20721  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999284485 - -10.027779591
2 C1 Val(2S) 1.075509263 - -0.245520367
3 C1 Ryd(3S) 0.000422247 - 0.922092119
4 C1 Ryd(4S) 0.000077402 - 1.036005177
5 C1 Ryd(5S) 0.000002667 - 22.895845045
6 C1 Val(2p) 1.156660604 - -0.095538531
7 C1 Ryd(4p) 0.002010629 - 0.650758843
8 C1 Ryd(3p) 0.000264494 - 0.397083192
9 C1 Ryd(5p) 0.000047768 - 3.150374717
10 C1 Val(2p) 1.170211361 - -0.098822858
11 C1 Ryd(4p) 0.001929761 - 0.567555283
12 C1 Ryd(3p) 0.000164730 - 0.397826249
13 C1 Ryd(5p) 0.000044664 - 3.126830098
14 C1 Val(2p) 1.179518867 - -0.099939842
15 C1 Ryd(4p) 0.000736405 - 0.551284657
16 C1 Ryd(3p) 0.000165665 - 0.331193875
17 C1 Ryd(5p) 0.000046181 - 3.063171481
18 C1 Ryd(3d) 0.001361738 - 1.844256449
19 C1 Ryd(4d) 0.000072703 - 3.156088900
20 C1 Ryd(3d) 0.001028321 - 1.708167489
21 C1 Ryd(4d) 0.000069129 - 2.998456764
22 C1 Ryd(3d) 0.001489733 - 1.788949050
23 C1 Ryd(4d) 0.000060454 - 3.114739244
24 C1 Ryd(3d) 0.000475315 - 1.677011179
25 C1 Ryd(4d) 0.000119554 - 2.975256667
26 C1 Ryd(3d) 0.000797251 - 1.662093186
27 C1 Ryd(4d) 0.000028169 - 2.935528436
28 C2 Cor(1S) 1.998906339 - -10.039489989
29 C2 Val(2S) 0.884026242 - -0.139739665
30 C2 Ryd(3S) 0.000877183 - 0.933952931
31 C2 Ryd(4S) 0.000146914 - 1.331917649
32 C2 Ryd(5S) 0.000009350 - 21.997789733
33 C2 Val(2p) 1.034201679 - -0.056627537
34 C2 Ryd(4p) 0.005083860 - 0.947351897
35 C2 Ryd(3p) 0.000266055 - 0.682899568
36 C2 Ryd(5p) 0.000113438 - 3.422356354
37 C2 Val(2p) 1.079258094 - -0.072832583
38 C2 Ryd(4p) 0.005089784 - 0.964802273
39 C2 Ryd(3p) 0.000413979 - 0.739392161
40 C2 Ryd(5p) 0.000123777 - 3.382422397
41 C2 Val(2p) 1.031108207 - -0.095334685
42 C2 Ryd(4p) 0.002032040 - 0.686612949
43 C2 Ryd(3p) 0.000428070 - 0.633444967
44 C2 Ryd(5p) 0.000102456 - 2.853982329
45 C2 Ryd(3d) 0.000659580 - 1.873451767
46 C2 Ryd(4d) 0.000767012 - 3.665354022
47 C2 Ryd(3d) 0.000409947 - 1.494516552
48 C2 Ryd(4d) 0.000216392 - 3.337023881
49 C2 Ryd(3d) 0.000662635 - 1.660292412
50 C2 Ryd(4d) 0.000310681 - 3.402477210
51 C2 Ryd(3d) 0.000650926 - 1.821903638
52 C2 Ryd(4d) 0.000553954 - 3.684516029
53 C2 Ryd(3d) 0.000710495 - 1.578494444
54 C2 Ryd(4d) 0.000220105 - 3.354152004
55 C3 Cor(1S) 1.998957276 - -10.045782351
56 C3 Val(2S) 0.876117466 - -0.135476729
57 C3 Ryd(3S) 0.000688477 - 1.202970043
58 C3 Ryd(4S) 0.000137545 - 1.682863081
59 C3 Ryd(5S) 0.000009272 - 20.845450758
60 C3 Val(2p) 1.069605383 - -0.061763518
61 C3 Ryd(4p) 0.005735873 - 1.166751374
62 C3 Ryd(3p) 0.000185085 - 1.032718834
63 C3 Ryd(5p) 0.000117187 - 3.257939336
64 C3 Val(2p) 1.081763918 - -0.068074579
65 C3 Ryd(4p) 0.005583789 - 1.124935641
66 C3 Ryd(3p) 0.000321495 - 1.053948099
67 C3 Ryd(5p) 0.000116843 - 3.265073699
68 C3 Val(2p) 0.986107813 - -0.108729993
69 C3 Ryd(3p) 0.001925261 - 0.613201158
70 C3 Ryd(4p) 0.000328727 - 0.830691879
71 C3 Ryd(5p) 0.000060875 - 2.552600222
72 C3 Ryd(3d) 0.000792420 - 2.203724896
73 C3 Ryd(4d) 0.000781172 - 3.712600007
74 C3 Ryd(3d) 0.000406879 - 1.203239733
75 C3 Ryd(4d) 0.000234839 - 3.501272301
76 C3 Ryd(3d) 0.000289460 - 1.243338632
77 C3 Ryd(4d) 0.000266140 - 3.465766223
78 C3 Ryd(3d) 0.000873949 - 2.142143746
79 C3 Ryd(4d) 0.000801137 - 3.702323522
80 C3 Ryd(3d) 0.001205812 - 1.668031904
81 C3 Ryd(4d) 0.000070279 - 3.562652503
82 C4 Cor(1S) 1.998844981 - -10.030786354
83 C4 Val(2S) 0.933779435 - -0.157734019
84 C4 Ryd(4S) 0.001892492 - 1.098130597
85 C4 Ryd(3S) 0.000146263 - 0.975748765
86 C4 Ryd(5S) 0.000022652 - 21.857259964
87 C4 Val(2p) 1.076114423 - -0.075479542
88 C4 Ryd(4p) 0.004518523 - 0.881149393
89 C4 Ryd(3p) 0.000235425 - 0.639145081
90 C4 Ryd(5p) 0.000174856 - 3.509847103
91 C4 Val(2p) 1.181907385 - -0.079682835
92 C4 Ryd(4p) 0.006447892 - 1.007224426
93 C4 Ryd(3p) 0.000255691 - 0.518619688
94 C4 Ryd(5p) 0.000069787 - 3.489267054
95 C4 Val(2p) 1.009444025 - -0.116759393
96 C4 Ryd(4p) 0.001114129 - 0.550149421
97 C4 Ryd(3p) 0.000444975 - 0.374025321
98 C4 Ryd(5p) 0.000023992 - 2.870152234
99 C4 Ryd(3d) 0.001370152 - 2.039028251
100 C4 Ryd(4d) 0.000132625 - 3.531650237
101 C4 Ryd(3d) 0.000307430 - 1.506004813
102 C4 Ryd(4d) 0.000115756 - 3.088047624
103 C4 Ryd(3d) 0.000579626 - 1.419317617
104 C4 Ryd(4d) 0.000084289 - 2.984745516
105 C4 Ryd(3d) 0.000903397 - 2.117998078
106 C4 Ryd(4d) 0.000741376 - 3.601644712
107 C4 Ryd(3d) 0.001378125 - 1.764754724
108 C4 Ryd(4d) 0.000064146 - 3.263777543
109 C5 Cor(1S) 1.998570127 - -10.100185496
110 C5 Val(2S) 0.948999745 - -0.225710427
111 C5 Ryd(4S) 0.001626374 - 1.062132863
112 C5 Ryd(3S) 0.000175447 - 0.843549765
113 C5 Ryd(5S) 0.000010197 - 22.469781082
114 C5 Val(2p) 1.008401372 - -0.136458066
115 C5 Ryd(4p) 0.006500864 - 0.850274636
116 C5 Ryd(3p) 0.000222370 - 0.746722224
117 C5 Ryd(5p) 0.000156756 - 3.392382478
118 C5 Val(2p) 1.040997319 - -0.113310709
119 C5 Ryd(4p) 0.006358457 - 0.785875598
120 C5 Ryd(3p) 0.000193806 - 0.655539059
121 C5 Ryd(5p) 0.000120071 - 3.463157370
122 C5 Val(2p) 1.067241513 - -0.144253063
123 C5 Ryd(4p) 0.001300866 - 0.549707081
124 C5 Ryd(3p) 0.000340225 - 0.414593083
125 C5 Ryd(5p) 0.000030085 - 2.760393899
126 C5 Ryd(3d) 0.002384516 - 1.776203376
127 C5 Ryd(4d) 0.000552519 - 3.692188307
128 C5 Ryd(3d) 0.001076524 - 1.050256747
129 C5 Ryd(4d) 0.000209241 - 3.353719605
130 C5 Ryd(3d) 0.000819614 - 1.132573069
131 C5 Ryd(4d) 0.000227356 - 3.363164869
132 C5 Ryd(3d) 0.001436031 - 1.688410976
133 C5 Ryd(4d) 0.000440703 - 3.731021930
134 C5 Ryd(3d) 0.002979605 - 1.425419790
135 C5 Ryd(4d) 0.000148053 - 3.511922403
136 C6 Cor(1S) 1.998926325 - -10.033880785
137 C6 Val(2S) 0.943601344 - -0.167121934
138 C6 Ryd(4S) 0.001590424 - 1.054949621
139 C6 Ryd(3S) 0.000164470 - 0.978538875
140 C6 Ryd(5S) 0.000008960 - 21.726181069
141 C6 Val(2p) 1.170074468 - -0.073888028
142 C6 Ryd(4p) 0.007174105 - 1.043842524
143 C6 Ryd(3p) 0.000245049 - 0.483681883
144 C6 Ryd(5p) 0.000090544 - 3.396246311
145 C6 Val(2p) 1.090864402 - -0.081763711
146 C6 Ryd(4p) 0.004888263 - 0.798707338
147 C6 Ryd(3p) 0.000346181 - 0.523448880
148 C6 Ryd(5p) 0.000163497 - 3.373283788
149 C6 Val(2p) 1.010038423 - -0.118051577
150 C6 Ryd(4p) 0.001637947 - 0.501229636
151 C6 Ryd(3p) 0.000413158 - 0.317903282
152 C6 Ryd(5p) 0.000017845 - 2.794099630
153 C6 Ryd(3d) 0.001191819 - 2.223093815
154 C6 Ryd(4d) 0.000286216 - 3.453281864
155 C6 Ryd(3d) 0.000420129 - 1.502810756
156 C6 Ryd(4d) 0.000088374 - 2.818598585
157 C6 Ryd(3d) 0.000382705 - 1.605676487
158 C6 Ryd(4d) 0.000116707 - 2.915326442
159 C6 Ryd(3d) 0.001011047 - 2.101729912
160 C6 Ryd(4d) 0.000556479 - 3.378378264
161 C6 Ryd(3d) 0.001339456 - 1.838359240
162 C6 Ryd(4d) 0.000093908 - 3.105790964
163 C7 Cor(1S) 1.999147127 - -10.039608003
164 C7 Val(2S) 0.945671914 - -0.173124198
165 C7 Ryd(4S) 0.001174511 - 1.392893776
166 C7 Ryd(3S) 0.000123598 - 0.960506308
167 C7 Ryd(5S) 0.000006241 - 20.864740661
168 C7 Val(2p) 1.058833372 - -0.055674056
169 C7 Ryd(4p) 0.004369796 - 0.827382268
170 C7 Ryd(3p) 0.000390691 - 0.513343832
171 C7 Ryd(5p) 0.000205519 - 3.385784129
172 C7 Val(2p) 1.162015825 - -0.065733166
173 C7 Ryd(4p) 0.006898780 - 1.116504025
174 C7 Ryd(3p) 0.000266944 - 0.314631964
175 C7 Ryd(5p) 0.000066378 - 3.404463865
176 C7 Val(2p) 0.994585584 - -0.116326108
177 C7 Ryd(4p) 0.001030793 - 0.541620887
178 C7 Ryd(3p) 0.000350011 - 0.316561270
179 C7 Ryd(5p) 0.000015063 - 2.773026190
180 C7 Ryd(3d) 0.000749379 - 2.012309239
181 C7 Ryd(4d) 0.000433523 - 3.559705968
182 C7 Ryd(3d) 0.000239266 - 1.407678819
183 C7 Ryd(4d) 0.000154557 - 3.131821377
184 C7 Ryd(3d) 0.000415987 - 1.299627000
185 C7 Ryd(4d) 0.000093285 - 3.049690550
186 C7 Ryd(3d) 0.000751842 - 2.252321883
187 C7 Ryd(4d) 0.000830885 - 3.622253235
188 C7 Ryd(3d) 0.001274000 - 1.757568631
189 C7 Ryd(4d) 0.000058295 - 3.305028246
190 C8 Cor(1S) 1.999052791 - -10.032660490
191 C8 Val(2S) 0.936170905 - -0.163527370
192 C8 Ryd(4S) 0.001106384 - 1.136303018
193 C8 Ryd(3S) 0.000135057 - 0.991593368
194 C8 Ryd(5S) 0.000016643 - 21.456672494
195 C8 Val(2p) 1.136289123 - -0.064190153
196 C8 Ryd(4p) 0.004747694 - 1.171596417
197 C8 Ryd(3p) 0.000321951 - 0.473486206
198 C8 Ryd(5p) 0.000100310 - 3.502121844
199 C8 Val(2p) 1.099462622 - -0.057426750
200 C8 Ryd(4p) 0.004514981 - 0.899409488
201 C8 Ryd(3p) 0.000393475 - 0.584925124
202 C8 Ryd(5p) 0.000138089 - 3.404798077
203 C8 Val(2p) 1.009853902 - -0.115078453
204 C8 Ryd(4p) 0.001152752 - 0.566622298
205 C8 Ryd(3p) 0.000400880 - 0.342696139
206 C8 Ryd(5p) 0.000034187 - 2.834192235
207 C8 Ryd(3d) 0.000623251 - 2.268104192
208 C8 Ryd(4d) 0.000701690 - 3.636237485
209 C8 Ryd(3d) 0.000280478 - 1.421765723
210 C8 Ryd(4d) 0.000106068 - 3.027900720
211 C8 Ryd(3d) 0.000375201 - 1.493873139
212 C8 Ryd(4d) 0.000082516 - 3.087665382
213 C8 Ryd(3d) 0.000780111 - 2.028677864
214 C8 Ryd(4d) 0.000414624 - 3.543294176
215 C8 Ryd(3d) 0.001279633 - 1.798614769
216 C8 Ryd(4d) 0.000083443 - 3.291008095
217 H9 Val(1S) 0.791253871 - 0.043030997
218 H9 Ryd(2S) 0.000659053 - 1.301446002
219 H9 Ryd(3S) 0.000140130 - 1.799253042
220 H9 Ryd(2p) 0.000274672 - 2.802274754
221 H9 Ryd(2p) 0.000217982 - 2.701751130
222 H9 Ryd(2p) 0.000216529 - 1.977936816
223 H10 Val(1S) 0.789414533 - 0.040320776
224 H10 Ryd(2S) 0.000598247 - 1.060425040
225 H10 Ryd(3S) 0.000156750 - 1.979546390
226 H10 Ryd(2p) 0.000058738 - 2.558698278
227 H10 Ryd(2p) 0.000398211 - 2.852791921
228 H10 Ryd(2p) 0.000210068 - 1.937228349
229 H11 Val(1S) 0.776350026 - 0.043707535
230 H11 Ryd(2S) 0.000755667 - 1.092011680
231 H11 Ryd(3S) 0.000180834 - 1.910445315
232 H11 Ryd(2p) 0.000322055 - 2.851495615
233 H11 Ryd(2p) 0.000125830 - 2.579395352
234 H11 Ryd(2p) 0.000224519 - 1.930258765
235 Br12 Cor(1S) 1.999999997 - -481.310226228
236 Br12 Cor(2S) 1.999999893 - -60.723915064
237 Br12 Cor(3S) 1.999770938 - -11.544709170
238 Br12 Val(4S) 1.866138028 - -1.046425982
239 Br12 Ryd(6S) 0.002382718 - 0.788200879
240 Br12 Ryd(5S) 0.000146676 - 0.398029604
241 Br12 Ryd(7S) 0.000001700 - 15.048006613
242 Br12 Ryd(8S) 0.000000089 - 103.348118537
243 Br12 Ryd(9S) 0.000000000 - 956.836828382
244 Br12 Cor(2p) 1.999999792 - -56.042626631
245 Br12 Cor(3p) 1.999902416 - -6.751876463
246 Br12 Val(4p) 1.441581374 - -0.260794942
247 Br12 Ryd(5p) 0.003256235 - 0.443434912
248 Br12 Ryd(6p) 0.000060681 - 0.459708099
249 Br12 Ryd(7p) 0.000019457 - 2.148806815
250 Br12 Ryd(8p) 0.000002533 - 12.125765602
251 Br12 Ryd(9p) 0.000000004 - 285.066505803
252 Br12 Cor(2p) 1.999999827 - -56.041510145
253 Br12 Cor(3p) 1.999941003 - -6.749134040
254 Br12 Val(4p) 1.684794057 - -0.276769939
255 Br12 Ryd(5p) 0.002525771 - 0.448529771
256 Br12 Ryd(6p) 0.000074069 - 0.463355735
257 Br12 Ryd(7p) 0.000014718 - 2.069270839
258 Br12 Ryd(8p) 0.000002077 - 12.100062839
259 Br12 Ryd(9p) 0.000000003 - 285.063197760
260 Br12 Cor(2p) 1.999999952 - -56.040287344
261 Br12 Cor(3p) 1.999990324 - -6.746188715
262 Br12 Val(4p) 1.935277630 - -0.294338355
263 Br12 Ryd(5p) 0.001348584 - 0.438399969
264 Br12 Ryd(6p) 0.000064441 - 0.442139259
265 Br12 Ryd(7p) 0.000008570 - 1.878881014
266 Br12 Ryd(8p) 0.000000845 - 12.044615444
267 Br12 Ryd(9p) 0.000000001 - 285.053793071
268 Br12 Cor(3d) 1.999758849 - -2.626105610
269 Br12 Ryd(4d) 0.001119161 - 1.429119744
270 Br12 Ryd(5d) 0.000147079 - 1.931276122
271 Br12 Ryd(6d) 0.000003316 - 6.354889095
272 Br12 Cor(3d) 1.999952563 - -2.623005647
273 Br12 Ryd(4d) 0.001428799 - 0.903356519
274 Br12 Ryd(5d) 0.000106553 - 1.542098408
275 Br12 Ryd(6d) 0.000001080 - 6.219407102
276 Br12 Cor(3d) 1.999965534 - -2.620089763
277 Br12 Ryd(4d) 0.000781230 - 0.867249513
278 Br12 Ryd(5d) 0.000084263 - 1.497963028
279 Br12 Ryd(6d) 0.000001043 - 6.210324158
280 Br12 Cor(3d) 1.999906162 - -2.626219767
281 Br12 Ryd(4d) 0.000511848 - 1.191919787
282 Br12 Ryd(5d) 0.000041797 - 1.835018558
283 Br12 Ryd(6d) 0.000001868 - 6.332717292
284 Br12 Cor(3d) 1.999896718 - -2.619948225
285 Br12 Ryd(4d) 0.000417400 - 1.049690659
286 Br12 Ryd(5d) 0.000102142 - 1.671636256
287 Br12 Ryd(6d) 0.000001295 - 6.255601834
288 H13 Val(1S) 0.773405429 - 0.046243626
289 H13 Ryd(2S) 0.001140120 - 1.228931414
290 H13 Ryd(3S) 0.000170005 - 1.817626184
291 H13 Ryd(2p) 0.000087014 - 2.602203900
292 H13 Ryd(2p) 0.000366850 - 2.903441315
293 H13 Ryd(2p) 0.000248400 - 1.992041653
294 C14 Cor(1S) 1.998964430 - -10.029734562
295 C14 Val(2S) 0.947554200 - -0.170297518
296 C14 Ryd(4S) 0.001124471 - 1.177067960
297 C14 Ryd(3S) 0.000206730 - 0.919504485
298 C14 Ryd(5S) 0.000010039 - 21.927538758
299 C14 Val(2p) 1.082095852 - -0.057562739
300 C14 Ryd(4p) 0.003905978 - 0.992773704
301 C14 Ryd(3p) 0.000379214 - 0.538151763
302 C14 Ryd(5p) 0.000123575 - 3.370301448
303 C14 Val(2p) 1.077035412 - -0.062719426
304 C14 Ryd(4p) 0.002462419 - 0.671166133
305 C14 Ryd(3p) 0.000400093 - 0.492332716
306 C14 Ryd(5p) 0.000134419 - 3.498389648
307 C14 Val(2p) 1.036314530 - -0.093731369
308 C14 Ryd(4p) 0.002201711 - 0.589402782
309 C14 Ryd(3p) 0.000374947 - 0.369738672
310 C14 Ryd(5p) 0.000065219 - 3.058409485
311 C14 Ryd(3d) 0.000634901 - 1.940608749
312 C14 Ryd(4d) 0.000446051 - 3.375057544
313 C14 Ryd(3d) 0.000460044 - 1.675611380
314 C14 Ryd(4d) 0.000255888 - 3.039082273
315 C14 Ryd(3d) 0.000879283 - 1.843804127
316 C14 Ryd(4d) 0.000190556 - 3.143596743
317 C14 Ryd(3d) 0.001008081 - 1.938559290
318 C14 Ryd(4d) 0.000218440 - 3.249500091
319 C14 Ryd(3d) 0.000683102 - 1.684638394
320 C14 Ryd(4d) 0.000054389 - 2.991164630
321 C15 Cor(1S) 1.999331488 - -10.029684612
322 C15 Val(2S) 1.082757600 - -0.252452042
323 C15 Ryd(4S) 0.001201494 - 0.859556073
324 C15 Ryd(3S) 0.000090279 - 0.735963582
325 C15 Ryd(5S) 0.000001258 - 23.109527178
326 C15 Val(2p) 1.122211185 - -0.094127523
327 C15 Ryd(4p) 0.001254836 - 0.551324719
328 C15 Ryd(3p) 0.000208889 - 0.421403466
329 C15 Ryd(5p) 0.000112129 - 3.109395460
330 C15 Val(2p) 1.178600854 - -0.099595115
331 C15 Ryd(4p) 0.001954151 - 0.560352757
332 C15 Ryd(3p) 0.000121384 - 0.350419765
333 C15 Ryd(5p) 0.000030896 - 3.045327834
334 C15 Val(2p) 1.206414665 - -0.101284108
335 C15 Ryd(4p) 0.001130732 - 0.538801558
336 C15 Ryd(3p) 0.000071595 - 0.363786961
337 C15 Ryd(5p) 0.000038670 - 3.040456832
338 C15 Ryd(3d) 0.001125721 - 1.981848437
339 C15 Ryd(4d) 0.000072598 - 3.009403385
340 C15 Ryd(3d) 0.000766910 - 1.802867958
341 C15 Ryd(4d) 0.000080619 - 2.784970979
342 C15 Ryd(3d) 0.000847051 - 1.777969172
343 C15 Ryd(4d) 0.000027609 - 2.806151451
344 C15 Ryd(3d) 0.000799241 - 1.834640345
345 C15 Ryd(4d) 0.000124215 - 2.810748308
346 C15 Ryd(3d) 0.001262163 - 1.872910227
347 C15 Ryd(4d) 0.000031574 - 2.907421934
348 H16 Val(1S) 0.787458345 - 0.026005152
349 H16 Ryd(2S) 0.000867122 - 0.613539581
350 H16 Ryd(3S) 0.000090430 - 2.191393313
351 H16 Ryd(2p) 0.000130981 - 2.108870659
352 H16 Ryd(2p) 0.000106745 - 1.982973978
353 H16 Ryd(2p) 0.000217804 - 2.692065899
354 H17 Val(1S) 0.788394064 - 0.025946038
355 H17 Ryd(2S) 0.000851458 - 0.619312238
356 H17 Ryd(3S) 0.000090751 - 2.177006204
357 H17 Ryd(2p) 0.000110993 - 2.050484285
358 H17 Ryd(2p) 0.000225114 - 2.667433899
359 H17 Ryd(2p) 0.000118251 - 2.071587768
360 H18 Val(1S) 0.798754410 - 0.030292532
361 H18 Ryd(2S) 0.000881424 - 0.773213817
362 H18 Ryd(3S) 0.000081637 - 2.024222810
363 H18 Ryd(2p) 0.000236165 - 2.520633192
364 H18 Ryd(2p) 0.000156121 - 2.196430254
365 H18 Ryd(2p) 0.000146721 - 2.166646638
366 H19 Val(1S) 0.806717978 - 0.039907032
367 H19 Ryd(2S) 0.000903819 - 1.114884657
368 H19 Ryd(3S) 0.000136092 - 1.916939845
369 H19 Ryd(2p) 0.000324443 - 2.704589837
370 H19 Ryd(2p) 0.000138620 - 2.472426120
371 H19 Ryd(2p) 0.000276475 - 2.190092501
372 H20 Val(1S) 0.791376556 - 0.036280871
373 H20 Ryd(2S) 0.000839789 - 0.777128385
374 H20 Ryd(3S) 0.000085807 - 2.063419547
375 H20 Ryd(2p) 0.000234494 - 2.642050555
376 H20 Ryd(2p) 0.000141157 - 2.285471036
377 H20 Ryd(2p) 0.000121147 - 2.070010331
378 H21 Val(1S) 0.787560319 - 0.031732412
379 H21 Ryd(2S) 0.000957794 - 0.711633681
380 H21 Ryd(3S) 0.000089601 - 2.161402311
381 H21 Ryd(2p) 0.000122518 - 2.186208796
382 H21 Ryd(2p) 0.000114980 - 2.125815179
383 H21 Ryd(2p) 0.000211641 - 2.655946195
384 H22 Val(1S) 0.791345428 - 0.024553072
385 H22 Ryd(2S) 0.000871798 - 0.686811642
386 H22 Ryd(3S) 0.000093850 - 2.201454817
387 H22 Ryd(2p) 0.000151047 - 2.114789716
388 H22 Ryd(2p) 0.000198986 - 2.524379226
389 H22 Ryd(2p) 0.000133805 - 2.258242784

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.27%)p2.30(69.62%)d0.00(0.11%) 0.987979972 - -0.104074576
2 BD(1)C2(C1) 2s(30.59%)p2.27(69.36%)d0.00(0.05%) 1.012322329 - -0.115592928
3 BD(1)C1(H20) 1s(23.93%)p3.18(75.99%)d0.00(0.08%) 1.201471298 - -0.138580222
4 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.791573775 - 0.038022774
5 BD(1)C1(H21) 1s(23.02%)p3.34(76.89%)d0.00(0.09%) 1.203119176 - -0.141093472
6 BD(1)H21(C1) 21s(99.98%)p0.00(0.02%) 0.787741723 - 0.033444805
7 BD(1)C1(H22) 1s(22.75%)p3.39(77.15%)d0.00(0.10%) 1.195376246 - -0.142377600
8 BD(1)H22(C1) 22s(99.98%)p0.00(0.02%) 0.791542312 - 0.026376738
9 BD(1)C2(C3) 2s(31.08%)p2.22(68.85%)d0.00(0.08%) 0.982136761 - -0.079786720
10 BD(1)C3(C2) 3s(32.54%)p2.07(67.41%)d0.00(0.05%) 1.016387194 - -0.099015889
11 BD(1)C2(C14) 2s(37.95%)p1.63(61.99%)d0.00(0.06%) 1.018948135 - -0.054504185
12 BD(1)C14(C2) 14s(39.61%)p1.52(60.28%)d0.00(0.11%) 0.979952854 - -0.030336037
13 BD(2)C2(C14) 2s(0.30%)p99.99(99.65%)d0.17(0.05%) 1.018825975 - -0.102575698
14 BD(2)C14(C2) 14s(0.31%)p99.99(99.62%)d0.22(0.07%) 0.993409212 - -0.108593623
15 BD(1)C3(C4) 3s(33.55%)p1.98(66.39%)d0.00(0.06%) 1.001051463 - -0.076037708
16 BD(1)C4(C3) 4s(35.64%)p1.80(64.23%)d0.00(0.13%) 0.986441440 - -0.066744850
17 BD(1)C3(C8) 3s(33.81%)p1.96(66.11%)d0.00(0.08%) 1.015250097 - -0.080209812
18 BD(1)C8(C3) 8s(35.69%)p1.80(64.21%)d0.00(0.11%) 0.980052462 - -0.061163379
19 BD(2)C3(C8) 3s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.983717160 - -0.108782161
20 BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.03%) 1.008518671 - -0.116754653
21 BD(1)C4(C5) 4s(35.69%)p1.80(64.19%)d0.00(0.12%) 1.001733081 - -0.080934606
22 BD(1)C5(C4) 5s(39.55%)p1.53(60.36%)d0.00(0.09%) 1.002338519 - -0.088689151
23 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.002197401 - -0.117076039
24 BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.068454995 - -0.144841051
25 BD(1)C4(H13) 4s(28.55%)p2.50(71.40%)d0.00(0.05%) 1.217816589 - -0.145653609
26 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.773722548 - 0.049322344
27 BD(1)C5(C6) 5s(39.29%)p1.54(60.62%)d0.00(0.09%) 1.008411304 - -0.095426870
28 BD(1)C6(C5) 6s(35.32%)p1.83(64.55%)d0.00(0.13%) 0.997038439 - -0.078977230
29 BD(1)C5(Br12) 5s(20.99%)p3.75(78.60%)d0.02(0.41%) 0.994970156 - -0.278680189
30 BD(1)Br12(C5) 12s(13.41%)p6.44(86.43%)d0.01(0.16%) 1.026020734 - -0.282427785
31 BD(1)C6(C7) 6s(35.52%)p1.81(64.33%)d0.00(0.14%) 1.002648675 - -0.075084149
32 BD(1)C7(C6) 7s(35.59%)p1.81(64.31%)d0.00(0.10%) 0.983823100 - -0.068475717
33 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.008196209 - -0.120151338
34 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.989960154 - -0.118311794
35 BD(1)C6(H11) 6s(29.03%)p2.44(70.93%)d0.00(0.05%) 1.215730475 - -0.147867179
36 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.776674559 - 0.046168797
37 BD(1)C7(C8) 7s(36.16%)p1.76(63.73%)d0.00(0.12%) 0.993747260 - -0.067612530
38 BD(1)C8(C7) 8s(35.82%)p1.79(64.07%)d0.00(0.10%) 0.999071506 - -0.070031066
39 BD(1)C7(H10) 7s(28.13%)p2.55(71.83%)d0.00(0.04%) 1.201636784 - -0.139037956
40 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.789767613 - 0.042394538
41 BD(1)C8(H9) 8s(28.35%)p2.53(71.61%)d0.00(0.04%) 1.200609205 - -0.135384383
42 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.791620709 - 0.045533204
43 BD(1)C14(C15) 14s(33.33%)p2.00(66.59%)d0.00(0.08%) 0.995247772 - -0.108534987
44 BD(1)C15(C14) 15s(30.54%)p2.27(69.37%)d0.00(0.10%) 1.001837976 - -0.106956955
45 BD(1)C14(H19) 14s(26.70%)p2.74(73.24%)d0.00(0.06%) 1.180557903 - -0.118354198
46 BD(1)H19(C14) 19s(99.95%)p0.00(0.05%) 0.807094890 - 0.042835226
47 BD(1)C15(H16) 15s(22.68%)p3.40(77.22%)d0.00(0.10%) 1.198900722 - -0.142097599
48 BD(1)H16(C15) 16s(99.98%)p0.00(0.02%) 0.787651687 - 0.027685384
49 BD(1)C15(H17) 15s(22.67%)p3.41(77.23%)d0.00(0.09%) 1.198299000 - -0.141686354
50 BD(1)H17(C15) 17s(99.98%)p0.00(0.02%) 0.788588007 - 0.027568492
51 BD(1)C15(H18) 15s(24.16%)p3.14(75.76%)d0.00(0.08%) 1.197299485 - -0.141627443
52 BD(1)H18(C15) 18s(99.98%)p0.00(0.02%) 0.798959444 - 0.032188072
53 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999281586 - -10.027688925
54 CR(1)C2 s(100.00%) 1.998908467 - -10.039543015
55 CR(1)C3 s(100.00%) 1.998957156 - -10.045725437
56 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998847059 - -10.031342358
57 CR(1)C5 s(100.00%) 1.998575660 - -10.100231136
58 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998928791 - -10.034468632
59 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999149967 - -10.039789635
60 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999055521 - -10.032898164
61 CR(1)Br12 s(100.00%) 1.999999997 - -481.310226665
62 CR(2)Br12 s(100.00%) 1.999999893 - -60.723914771
63 CR(3)Br12 s(100.00%)p0.00(0.00%) 1.999769325 - -11.545420709
64 CR(4)Br12 s(0.00%)p1.00(100.00%) 1.999999792 - -56.042626584
65 CR(5)Br12 s(0.00%)p1.00(100.00%) 1.999902267 - -6.751821883
66 CR(6)Br12 s(0.00%)p1.00(100.00%) 1.999999827 - -56.041510031
67 CR(7)Br12 s(0.00%)p1.00(100.00%) 1.999940902 - -6.749118151
68 CR(8)Br12 s(0.00%)p1.00(100.00%) 1.999999952 - -56.040286921
69 CR(9)Br12 s(0.00%)p1.00(100.00%) 1.999990312 - -6.746174108
70 CR(10)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999759945 - -2.626106049
71 CR(11)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999951794 - -2.623005957
72 CR(12)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999965061 - -2.620089910
73 CR(13)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999905882 - -2.626220118
74 CR(14)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999896066 - -2.619948068
75 CR(1)C14 s(100.00%)p0.00(0.00%) 1.998968635 - -10.030030386
76 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999329007 - -10.029585916
77 LP(1)Br12 s(86.77%)p0.15(13.22%)d0.00(0.00%) 1.993439551 - -0.988570674
78 LP(2)Br12 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.977007587 - -0.295951411
79 LP(3)Br12 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.940342626 - -0.294891181
80 RY*(1)C1 s(0.27%)p99.99(97.12%)d9.88(2.62%) 0.002669731 - 0.733910997
81 RY*(2)C1 s(2.32%)p26.41(61.36%)d15.63(36.31%) 0.000908307 - 1.026239207
82 RY*(3)C1 s(19.24%)p3.64(70.02%)d0.56(10.73%) 0.000746130 - 1.160555410
83 RY*(4)C1 s(13.12%)p1.98(25.94%)d4.64(60.93%) 0.000357955 - 1.598051388
84 RY*(5)C1 s(0.88%)p22.23(19.51%)d90.68(79.61%) 0.000229757 - 1.199358241
85 RY*(6)C1 s(0.27%)p99.99(61.68%)d99.99(38.05%) 0.000197068 - 0.702249263
86 RY*(7)C1 s(13.30%)p2.02(26.82%)d4.50(59.88%) 0.000085379 - 1.357565402
87 RY*(8)C1 s(63.03%)p0.36(22.52%)d0.23(14.45%) 0.000049409 - 1.226915608
88 RY*(9)C1 s(38.45%)p1.29(49.48%)d0.31(12.06%) 0.000034051 - 1.226639941
89 RY*(10)C1 s(4.81%)p11.88(57.11%)d7.92(38.09%) 0.000018539 - 2.253805498
90 RY*(11)C1 s(3.60%)p15.26(54.88%)d11.55(41.53%) 0.000018130 - 1.619547779
91 RY*(12)C1 s(1.55%)p48.78(75.50%)d14.83(22.96%) 0.000006534 - 2.196045886
92 RY*(13)C1 s(6.19%)p4.30(26.63%)d10.86(67.18%) 0.000007290 - 1.659994656
93 RY*(14)C1 s(9.10%)p2.48(22.54%)d7.51(68.36%) 0.000002725 - 2.929210625
94 RY*(15)C1 s(10.71%)p1.28(13.76%)d7.05(75.53%) 0.000011367 - 1.662056129
95 RY*(16)C1 s(6.08%)p2.66(16.17%)d12.79(77.75%) 0.000002299 - 2.888488034
96 RY*(17)C1 s(94.47%)p0.05(4.82%)d0.01(0.71%) 0.000000276 - 21.905770682
97 RY*(18)C1 s(1.86%)p18.86(35.06%)d33.95(63.09%) 0.000003583 - 2.545229451
98 RY*(19)C1 s(2.44%)p12.42(30.25%)d27.63(67.31%) 0.000004278 - 2.988355730
99 RY*(20)C1 s(4.40%)p2.40(10.55%)d19.35(85.05%) 0.000003210 - 2.880346468
100 RY*(21)C1 s(2.05%)p43.90(89.98%)d3.89(7.97%) 0.000009486 - 2.806479483
101 RY*(22)C1 s(1.90%)p15.09(28.65%)d36.58(69.46%) 0.000005778 - 2.369965827
102 RY*(1)C2 s(0.29%)p99.99(93.49%)d21.30(6.22%) 0.005679057 - 1.124079122
103 RY*(2)C2 s(1.56%)p57.30(89.54%)d5.69(8.89%) 0.005197629 - 1.046099507
104 RY*(3)C2 s(1.80%)p48.47(87.11%)d6.17(11.09%) 0.001979439 - 1.156612358
105 RY*(4)C2 s(13.87%)p1.71(23.77%)d4.50(62.36%) 0.001093970 - 2.415770524
106 RY*(5)C2 s(50.14%)p0.11(5.72%)d0.88(44.14%) 0.000525183 - 1.181299454
107 RY*(6)C2 s(8.92%)p2.52(22.52%)d7.68(68.56%) 0.000389192 - 2.190310015
108 RY*(7)C2 s(22.45%)p1.47(33.10%)d1.98(44.45%) 0.000309889 - 1.773590851
109 RY*(8)C2 s(10.29%)p1.67(17.23%)d7.04(72.47%) 0.000288988 - 2.153729194
110 RY*(9)C2 s(7.52%)p4.99(37.51%)d7.31(54.97%) 0.000217867 - 2.201090266
111 RY*(10)C2 s(15.49%)p1.62(25.17%)d3.83(59.34%) 0.000170140 - 2.181975995
112 RY*(11)C2 s(1.59%)p14.30(22.72%)d47.65(75.70%) 0.000102156 - 2.307392472
113 RY*(12)C2 s(23.31%)p0.43(9.98%)d2.86(66.71%) 0.000083318 - 3.259300911
114 RY*(13)C2 s(0.83%)p60.00(49.74%)d59.64(49.44%) 0.000056120 - 1.563935209
115 RY*(14)C2 s(6.70%)p7.91(53.00%)d6.01(40.30%) 0.000030068 - 3.245212372
116 RY*(15)C2 s(25.20%)p1.06(26.60%)d1.91(48.20%) 0.000030181 - 1.641412606
117 RY*(16)C2 s(1.51%)p16.71(25.22%)d48.54(73.27%) 0.000029326 - 2.954918503
118 RY*(17)C2 s(2.86%)p30.20(86.47%)d3.72(10.66%) 0.000004222 - 2.609141739
119 RY*(18)C2 s(0.75%)p21.79(16.44%)d99.99(82.81%) 0.000003852 - 2.851781890
120 RY*(19)C2 s(94.59%)p0.02(1.58%)d0.04(3.84%) 0.000002345 - 20.259095867
121 RY*(20)C2 s(0.34%)p99.99(85.81%)d40.88(13.85%) 0.000005972 - 0.885736212
122 RY*(21)C2 s(1.72%)p49.77(85.47%)d7.46(12.81%) 0.000005969 - 2.504768366
123 RY*(22)C2 s(8.35%)p0.24(1.97%)d10.74(89.68%) 0.000002645 - 2.929831823
124 RY*(1)C3 s(2.17%)p41.00(88.99%)d4.07(8.84%) 0.006869483 - 1.232818623
125 RY*(2)C3 s(0.09%)p99.99(95.93%)d45.92(3.98%) 0.005577843 - 1.077844234
126 RY*(3)C3 s(2.09%)p38.72(81.06%)d8.05(16.85%) 0.001315193 - 1.289772395
127 RY*(4)C3 s(11.96%)p1.52(18.16%)d5.84(69.88%) 0.001249842 - 2.110188603
128 RY*(5)C3 s(17.61%)p0.87(15.25%)d3.81(67.14%) 0.000843421 - 2.105313939
129 RY*(6)C3 s(2.16%)p6.83(14.72%)d38.57(83.13%) 0.000534318 - 2.600324441
130 RY*(7)C3 s(1.90%)p8.71(16.57%)d42.82(81.52%) 0.000434453 - 1.903137217
131 RY*(8)C3 s(27.92%)p1.08(30.10%)d1.50(41.99%) 0.000350594 - 1.390970493
132 RY*(9)C3 s(35.36%)p0.74(26.18%)d1.09(38.46%) 0.000295010 - 1.956298268
133 RY*(10)C3 s(6.23%)p1.28(7.97%)d13.78(85.80%) 0.000225046 - 2.093565783
134 RY*(11)C3 s(43.20%)p0.13(5.60%)d1.19(51.20%) 0.000139927 - 3.324246242
135 RY*(12)C3 s(1.24%)p52.04(64.78%)d27.30(33.98%) 0.000069353 - 1.620209834
136 RY*(13)C3 s(37.99%)p0.35(13.43%)d1.28(48.58%) 0.000058955 - 3.489149496
137 RY*(14)C3 s(2.94%)p28.35(83.26%)d4.70(13.80%) 0.000053429 - 3.351034033
138 RY*(15)C3 s(2.61%)p23.84(62.20%)d13.49(35.19%) 0.000035719 - 1.858461471
139 RY*(16)C3 s(4.26%)p16.55(70.43%)d5.95(25.31%) 0.000034108 - 2.955443620
140 RY*(17)C3 s(0.36%)p77.09(27.37%)d99.99(72.27%) 0.000007099 - 1.944497495
141 RY*(18)C3 s(96.25%)p0.01(1.31%)d0.03(2.44%) 0.000003585 - 18.836594969
142 RY*(19)C3 s(1.82%)p31.97(58.34%)d21.83(39.83%) 0.000009798 - 1.089736055
143 RY*(20)C3 s(0.14%)p99.99(97.20%)d19.42(2.67%) 0.000002438 - 2.511595824
144 RY*(21)C3 s(0.07%)p99.99(19.19%)d99.99(80.74%) 0.000008720 - 2.848077672
145 RY*(22)C3 s(1.74%)p1.19(2.08%)d55.20(96.18%) 0.000002967 - 3.434900721
146 RY*(1)C4 s(2.01%)p45.32(90.97%)d3.50(7.02%) 0.006135050 - 1.096812236
147 RY*(2)C4 s(0.78%)p99.99(97.99%)d1.57(1.23%) 0.003409930 - 1.030409433
148 RY*(3)C4 s(0.62%)p99.99(84.69%)d23.87(14.69%) 0.001157758 - 0.740607979
149 RY*(4)C4 s(68.79%)p0.14(9.52%)d0.32(21.69%) 0.001036515 - 1.348169425
150 RY*(5)C4 s(15.41%)p0.69(10.67%)d4.80(73.92%) 0.000760491 - 1.493416003
151 RY*(6)C4 s(2.56%)p7.88(20.21%)d30.12(77.23%) 0.000475084 - 1.827562745
152 RY*(7)C4 s(0.07%)p99.99(17.12%)d99.99(82.82%) 0.000324070 - 1.719364712
153 RY*(8)C4 s(18.27%)p3.93(71.72%)d0.55(10.02%) 0.000211406 - 2.922859811
154 RY*(9)C4 s(2.62%)p16.19(42.36%)d21.03(55.03%) 0.000199996 - 1.893299606
155 RY*(10)C4 s(6.90%)p1.94(13.36%)d11.56(79.75%) 0.000126516 - 1.492649246
156 RY*(11)C4 s(11.85%)p3.40(40.31%)d4.04(47.84%) 0.000058773 - 2.718817799
157 RY*(12)C4 s(13.59%)p3.53(47.98%)d2.83(38.43%) 0.000056504 - 2.112905361
158 RY*(13)C4 s(10.15%)p6.61(67.02%)d2.25(22.83%) 0.000036674 - 1.705502799
159 RY*(14)C4 s(7.95%)p4.19(33.31%)d7.39(58.75%) 0.000034343 - 1.176882498
160 RY*(15)C4 s(34.73%)p0.91(31.65%)d0.97(33.62%) 0.000016210 - 1.505154399
161 RY*(16)C4 s(17.14%)p4.06(69.69%)d0.77(13.17%) 0.000022967 - 5.799585795
162 RY*(17)C4 s(78.52%)p0.26(20.67%)d0.01(0.80%) 0.000002083 - 17.083572118
163 RY*(18)C4 s(0.14%)p12.38(1.78%)d99.99(98.08%) 0.000000601 - 3.405878028
164 RY*(19)C4 s(2.58%)p5.79(14.94%)d31.97(82.48%) 0.000005941 - 3.946225036
165 RY*(20)C4 s(0.72%)p99.99(92.92%)d8.84(6.36%) 0.000002813 - 2.868041495
166 RY*(21)C4 s(1.09%)p18.69(20.37%)d72.05(78.54%) 0.000002656 - 1.687486642
167 RY*(22)C4 s(3.65%)p0.27(0.98%)d26.12(95.37%) 0.000001895 - 3.493794311
168 RY*(1)C5 s(0.74%)p99.99(92.08%)d9.65(7.18%) 0.007036817 - 0.999834054
169 RY*(2)C5 s(0.01%)p99.99(91.98%)d99.99(8.01%) 0.005957532 - 0.687776442
170 RY*(3)C5 s(0.07%)p99.99(43.83%)d99.99(56.10%) 0.002554532 - 0.780939689
171 RY*(4)C5 s(52.97%)p0.02(1.25%)d0.86(45.78%) 0.000727142 - 1.288275305
172 RY*(5)C5 s(0.51%)p40.85(20.91%)d99.99(78.57%) 0.000623671 - 1.790022220
173 RY*(6)C5 s(0.34%)p3.32(1.13%)d99.99(98.54%) 0.000558184 - 2.466047941
174 RY*(7)C5 s(7.10%)p1.66(11.77%)d11.42(81.13%) 0.000424033 - 2.139183261
175 RY*(8)C5 s(0.26%)p99.99(37.93%)d99.99(61.81%) 0.000312636 - 2.426129956
176 RY*(9)C5 s(40.71%)p0.05(1.96%)d1.41(57.33%) 0.000160623 - 1.429588744
177 RY*(10)C5 s(15.85%)p2.19(34.65%)d3.12(49.50%) 0.000127996 - 2.943873790
178 RY*(11)C5 s(26.82%)p2.00(53.75%)d0.72(19.44%) 0.000080422 - 1.150005584
179 RY*(12)C5 s(21.37%)p2.66(56.90%)d1.02(21.73%) 0.000057834 - 2.385419388
180 RY*(13)C5 s(6.67%)p10.66(71.06%)d3.34(22.27%) 0.000045919 - 2.583754799
181 RY*(14)C5 s(1.46%)p41.02(60.00%)d26.35(38.54%) 0.000021929 - 2.214508755
182 RY*(15)C5 s(2.48%)p36.08(89.42%)d3.27(8.10%) 0.000024735 - 2.929867869
183 RY*(16)C5 s(18.37%)p2.46(45.23%)d1.98(36.41%) 0.000025718 - 3.721918656
184 RY*(17)C5 s(18.22%)p1.70(31.00%)d2.79(50.79%) 0.000016000 - 2.466685017
185 RY*(18)C5 s(0.02%)p99.99(12.82%)d99.99(87.17%) 0.000003046 - 1.929211992
186 RY*(19)C5 s(1.70%)p26.37(44.94%)d31.31(53.36%) 0.000001805 - 3.022188771
187 RY*(20)C5 s(81.37%)p0.10(8.21%)d0.13(10.42%) 0.000003299 - 17.798704872
188 RY*(21)C5 s(0.23%)p99.99(83.56%)d71.59(16.21%) 0.000001177 - 2.303811866
189 RY*(22)C5 s(2.92%)p2.08(6.08%)d31.20(91.00%) 0.000004072 - 3.249191876
190 RY*(1)C6 s(0.59%)p99.99(91.89%)d12.85(7.52%) 0.006351974 - 1.156510519
191 RY*(2)C6 s(0.41%)p99.99(98.16%)d3.44(1.43%) 0.002854247 - 1.002490937
192 RY*(3)C6 s(0.56%)p99.99(86.60%)d22.96(12.84%) 0.001315500 - 0.525736205
193 RY*(4)C6 s(67.83%)p0.10(6.75%)d0.37(25.43%) 0.000922890 - 1.388934338
194 RY*(5)C6 s(8.72%)p1.88(16.39%)d8.59(74.89%) 0.000653822 - 1.652902027
195 RY*(6)C6 s(0.25%)p18.74(4.67%)d99.99(95.08%) 0.000388139 - 2.596319447
196 RY*(7)C6 s(35.89%)p0.93(33.48%)d0.85(30.63%) 0.000281009 - 1.980260209
197 RY*(8)C6 s(0.31%)p83.47(25.93%)d99.99(73.76%) 0.000152230 - 1.239853214
198 RY*(9)C6 s(3.83%)p19.54(74.88%)d5.55(21.28%) 0.000104186 - 2.355322032
199 RY*(10)C6 s(7.62%)p4.49(34.19%)d7.64(58.19%) 0.000067406 - 2.440164038
200 RY*(11)C6 s(9.76%)p3.54(34.52%)d5.71(55.73%) 0.000043810 - 2.199028536
201 RY*(12)C6 s(9.89%)p5.49(54.33%)d3.62(35.78%) 0.000028460 - 1.437907200
202 RY*(13)C6 s(35.26%)p0.82(29.06%)d1.01(35.69%) 0.000006223 - 1.611999093
203 RY*(14)C6 s(1.32%)p8.14(10.78%)d66.38(87.90%) 0.000001993 - 3.175702877
204 RY*(15)C6 s(5.16%)p7.44(38.41%)d10.92(56.42%) 0.000005228 - 2.682571403
205 RY*(16)C6 s(0.06%)p81.54(4.97%)d99.99(94.97%) 0.000000310 - 3.124836461
206 RY*(17)C6 s(93.51%)p0.02(1.85%)d0.05(4.64%) 0.000001228 - 20.267194035
207 RY*(18)C6 s(0.56%)p1.88(1.05%)d99.99(98.39%) 0.000001603 - 1.535553797
208 RY*(19)C6 s(17.95%)p4.18(74.94%)d0.40(7.11%) 0.000005528 - 2.682968020
209 RY*(20)C6 s(0.20%)p99.99(79.93%)d98.29(19.87%) 0.000001508 - 0.528311257
210 RY*(21)C6 s(0.01%)p99.99(96.72%)d99.99(3.27%) 0.000000353 - 2.823615503
211 RY*(22)C6 s(0.45%)p1.62(0.73%)d99.99(98.83%) 0.000002008 - 3.508820513
212 RY*(1)C7 s(0.29%)p99.99(88.30%)d40.01(11.41%) 0.006589377 - 1.219111957
213 RY*(2)C7 s(0.18%)p99.99(99.45%)d2.10(0.37%) 0.002221855 - 1.365084998
214 RY*(3)C7 s(1.29%)p56.00(72.12%)d20.64(26.59%) 0.000730486 - 0.557131952
215 RY*(4)C7 s(44.28%)p0.39(17.06%)d0.87(38.66%) 0.000664798 - 1.913282833
216 RY*(5)C7 s(12.71%)p2.23(28.31%)d4.64(58.98%) 0.000600115 - 1.715303212
217 RY*(6)C7 s(0.04%)p37.52(1.47%)d99.99(98.49%) 0.000442019 - 2.711045970
218 RY*(7)C7 s(51.13%)p0.22(11.20%)d0.74(37.67%) 0.000204855 - 2.231569919
219 RY*(8)C7 s(4.91%)p3.10(15.23%)d16.27(79.86%) 0.000131292 - 1.843329671
220 RY*(9)C7 s(40.10%)p0.33(13.42%)d1.16(46.48%) 0.000068168 - 1.717329836
221 RY*(10)C7 s(1.60%)p54.16(86.47%)d7.47(11.93%) 0.000058316 - 2.327228023
222 RY*(11)C7 s(5.34%)p7.02(37.47%)d10.71(57.19%) 0.000035570 - 3.320263231
223 RY*(12)C7 s(0.13%)p99.99(47.84%)d99.99(52.03%) 0.000034103 - 1.136641063
224 RY*(13)C7 s(1.78%)p31.51(56.10%)d23.66(42.12%) 0.000019590 - 1.867209322
225 RY*(14)C7 s(25.61%)p2.02(51.67%)d0.89(22.71%) 0.000004523 - 2.601859959
226 RY*(15)C7 s(97.25%)p0.01(0.62%)d0.02(2.13%) 0.000002758 - 19.568970695
227 RY*(16)C7 s(0.01%)p99.99(1.81%)d99.99(98.18%) 0.000003538 - 1.661066901
228 RY*(17)C7 s(7.12%)p1.66(11.81%)d11.39(81.07%) 0.000012727 - 2.846282169
229 RY*(18)C7 s(0.93%)p5.86(5.43%)d99.99(93.64%) 0.000000232 - 3.259396999
230 RY*(19)C7 s(0.08%)p99.99(99.24%)d8.49(0.68%) 0.000001800 - 2.825054959
231 RY*(20)C7 s(2.96%)p22.94(67.84%)d9.87(29.20%) 0.000008472 - 1.306227396
232 RY*(21)C7 s(0.26%)p99.99(83.86%)d61.46(15.88%) 0.000000720 - 0.466602976
233 RY*(22)C7 s(2.14%)p1.61(3.43%)d44.19(94.43%) 0.000000586 - 3.332232182
234 RY*(1)C8 s(0.24%)p99.99(92.16%)d31.74(7.60%) 0.005531002 - 1.318338476
235 RY*(2)C8 s(0.66%)p99.99(94.32%)d7.58(5.02%) 0.002103741 - 1.331162938
236 RY*(3)C8 s(0.31%)p99.99(87.94%)d37.39(11.75%) 0.001023423 - 0.534070195
237 RY*(4)C8 s(25.65%)p0.52(13.30%)d2.38(61.04%) 0.000686298 - 1.938173042
238 RY*(5)C8 s(32.07%)p1.17(37.62%)d0.95(30.31%) 0.000583216 - 1.635433022
239 RY*(6)C8 s(6.78%)p1.38(9.37%)d12.38(83.86%) 0.000404456 - 2.453036558
240 RY*(7)C8 s(23.19%)p0.56(13.01%)d2.75(63.81%) 0.000280721 - 1.824386838
241 RY*(8)C8 s(6.39%)p6.14(39.21%)d8.52(54.41%) 0.000203346 - 2.236588917
242 RY*(9)C8 s(49.51%)p0.22(11.06%)d0.80(39.43%) 0.000136568 - 0.930700396
243 RY*(10)C8 s(17.71%)p3.01(53.33%)d1.64(28.96%) 0.000133941 - 1.498146719
244 RY*(11)C8 s(11.70%)p3.39(39.64%)d4.16(48.65%) 0.000072903 - 1.505198242
245 RY*(12)C8 s(11.45%)p6.28(71.92%)d1.45(16.62%) 0.000053045 - 1.571470376
246 RY*(13)C8 s(3.51%)p8.11(28.49%)d19.35(67.99%) 0.000022217 - 2.224333863
247 RY*(14)C8 s(6.11%)p12.20(74.57%)d3.16(19.31%) 0.000020422 - 3.515618826
248 RY*(15)C8 s(7.16%)p3.39(24.30%)d9.58(68.55%) 0.000020754 - 3.361174788
249 RY*(16)C8 s(6.69%)p5.36(35.87%)d8.59(57.45%) 0.000022858 - 3.320316732
250 RY*(17)C8 s(81.29%)p0.16(13.05%)d0.07(5.66%) 0.000001624 - 18.045707705
251 RY*(18)C8 s(1.47%)p4.90(7.20%)d62.12(91.33%) 0.000000896 - 2.883621467
252 RY*(19)C8 s(1.53%)p27.99(42.80%)d36.40(55.67%) 0.000003702 - 1.940627907
253 RY*(20)C8 s(0.88%)p99.99(91.88%)d8.21(7.24%) 0.000002121 - 2.851076035
254 RY*(21)C8 s(4.92%)p3.07(15.11%)d16.26(79.98%) 0.000001732 - 2.689748072
255 RY*(22)C8 s(0.92%)p4.32(4.00%)d99.99(95.08%) 0.000002409 - 3.335975566
256 RY*(1)H9 s(98.72%)p0.01(1.28%) 0.000667994 - 1.335175108
257 RY*(2)H9 s(6.56%)p14.24(93.44%) 0.000220893 - 1.962485003
258 RY*(3)H9 s(77.84%)p0.28(22.16%) 0.000151655 - 2.113882996
259 RY*(4)H9 s(10.47%)p8.56(89.53%) 0.000062603 - 2.564835277
260 RY*(5)H9 s(6.45%)p14.49(93.55%) 0.000038384 - 2.603781152
261 RY*(1)H10 s(99.39%)p0.01(0.61%) 0.000601977 - 1.109967787
262 RY*(2)H10 s(1.14%)p86.94(98.86%) 0.000204090 - 1.912892083
263 RY*(3)H10 s(90.96%)p0.10(9.04%) 0.000167172 - 2.139973137
264 RY*(4)H10 s(0.31%)p99.99(99.69%) 0.000055525 - 2.558166895
265 RY*(5)H10 s(8.24%)p11.14(91.76%) 0.000040170 - 2.665616314
266 RY*(1)H11 s(98.84%)p0.01(1.16%) 0.000765081 - 1.156839600
267 RY*(2)H11 s(0.18%)p99.99(99.82%) 0.000226954 - 1.910842731
268 RY*(3)H11 s(89.46%)p0.12(10.54%) 0.000199119 - 2.143930115
269 RY*(4)H11 s(0.69%)p99.99(99.31%) 0.000062663 - 2.551748267
270 RY*(5)H11 s(10.86%)p8.20(89.14%) 0.000030555 - 2.597784753
271 RY*(1)Br12 s(0.00%)p1.00(28.62%)d2.49(71.38%) 0.003065391 - 0.604715729
272 RY*(2)Br12 s(0.19%)p99.99(77.41%)d99.99(22.40%) 0.001283920 - 0.660593238
273 RY*(3)Br12 s(16.18%)p4.26(68.97%)d0.92(14.85%) 0.000711894 - 0.571502461
274 RY*(4)Br12 s(60.86%)p0.16(9.69%)d0.48(29.45%) 0.000182824 - 0.789863944
275 RY*(5)Br12 s(0.89%)p0.70(0.62%)d99.99(98.48%) 0.000158936 - 0.434852506
276 RY*(6)Br12 s(0.42%)p99.99(69.52%)d71.82(30.06%) 0.000091850 - 0.594884376
277 RY*(7)Br12 s(17.15%)p2.03(34.87%)d2.80(47.98%) 0.000051459 - 0.742758891
278 RY*(8)Br12 s(6.07%)p7.96(48.29%)d7.53(45.65%) 0.000025412 - 1.132117525
279 RY*(9)Br12 s(6.65%)p3.16(21.00%)d10.88(72.35%) 0.000013538 - 1.768921900
280 RY*(10)Br12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 285.092638965
281 RY*(11)Br12 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000084 - 103.397748314
282 RY*(12)Br12 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 956.831215611
283 RY*(13)Br12 s(0.89%)p99.99(93.60%)d6.20(5.51%) 0.000005301 - 2.071858192
284 RY*(14)Br12 s(0.07%)p99.99(98.78%)d15.55(1.15%) 0.000000460 - 11.987151933
285 RY*(15)Br12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 285.059889516
286 RY*(16)Br12 s(0.10%)p99.99(66.41%)d99.99(33.49%) 0.000006530 - 0.667378862
287 RY*(17)Br12 s(1.66%)p54.92(91.41%)d4.16(6.93%) 0.000007364 - 0.471108642
288 RY*(18)Br12 s(0.04%)p99.99(99.33%)d16.99(0.63%) 0.000001520 - 1.923871261
289 RY*(19)Br12 s(0.01%)p1.00(99.93%)d0.00(0.07%) 0.000000098 - 12.042140576
290 RY*(20)Br12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.053440573
291 RY*(21)Br12 s(72.89%)p0.32(23.54%)d0.05(3.57%) 0.000003455 - 0.487995436
292 RY*(22)Br12 s(1.11%)p1.47(1.63%)d87.65(97.26%) 0.000001280 - 1.844330290
293 RY*(23)Br12 s(0.56%)p1.59(0.89%)d99.99(98.55%) 0.000000887 - 5.930305595
294 RY*(24)Br12 s(98.41%)p0.00(0.17%)d0.01(1.42%) 0.000001374 - 14.921310352
295 RY*(25)Br12 s(0.02%)p99.99(1.65%)d99.99(98.33%) 0.000000962 - 1.747441802
296 RY*(26)Br12 s(0.01%)p1.80(0.02%)d99.99(99.97%) 0.000000203 - 6.202228961
297 RY*(27)Br12 s(0.21%)p99.99(97.29%)d11.71(2.50%) 0.000000687 - 11.916789812
298 RY*(28)Br12 s(0.01%)p1.00(1.04%)d94.90(98.95%) 0.000000587 - 1.818754657
299 RY*(29)Br12 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000170 - 6.188673803
300 RY*(30)Br12 s(0.44%)p99.99(99.47%)d0.20(0.09%) 0.000008345 - 2.198121222
301 RY*(31)Br12 s(0.64%)p9.56(6.16%)d99.99(93.19%) 0.000005726 - 1.868539769
302 RY*(32)Br12 s(0.15%)p1.38(0.21%)d99.99(99.63%) 0.000000542 - 6.280965146
303 RY*(33)Br12 s(13.67%)p3.81(52.09%)d2.51(34.25%) 0.000008960 - 0.771284091
304 RY*(34)Br12 s(0.34%)p22.42(7.54%)d99.99(92.13%) 0.000001597 - 1.755534016
305 RY*(35)Br12 s(0.18%)p1.11(0.20%)d99.99(99.62%) 0.000000227 - 6.111130002
306 RY*(1)H13 s(99.42%)p0.01(0.58%) 0.001150017 - 1.240650418
307 RY*(2)H13 s(13.87%)p6.21(86.13%) 0.000247232 - 1.946204140
308 RY*(3)H13 s(72.17%)p0.39(27.83%) 0.000181933 - 2.111039755
309 RY*(4)H13 s(1.51%)p65.22(98.49%) 0.000076480 - 2.601749349
310 RY*(5)H13 s(13.07%)p6.65(86.93%) 0.000039608 - 2.641522086
311 RY*(1)C14 s(1.36%)p66.74(90.56%)d5.96(8.08%) 0.005069676 - 1.113494693
312 RY*(2)C14 s(1.04%)p85.13(88.92%)d9.60(10.03%) 0.001593459 - 0.978971941
313 RY*(3)C14 s(2.60%)p32.82(85.22%)d4.69(12.18%) 0.001337098 - 1.145189007
314 RY*(4)C14 s(17.07%)p2.62(44.69%)d2.24(38.24%) 0.000605819 - 1.725416331
315 RY*(5)C14 s(33.90%)p0.65(22.08%)d1.30(44.02%) 0.000462137 - 1.431414118
316 RY*(6)C14 s(20.72%)p1.18(24.51%)d2.64(54.78%) 0.000290832 - 2.343676012
317 RY*(7)C14 s(3.56%)p14.65(52.18%)d12.43(44.26%) 0.000189766 - 1.290810826
318 RY*(8)C14 s(46.33%)p0.18(8.54%)d0.97(45.13%) 0.000150864 - 1.577482489
319 RY*(9)C14 s(0.21%)p99.99(38.68%)d99.99(61.11%) 0.000094347 - 2.538728182
320 RY*(10)C14 s(2.70%)p24.06(65.00%)d11.95(32.30%) 0.000063785 - 1.348205696
321 RY*(11)C14 s(23.27%)p1.39(32.31%)d1.91(44.42%) 0.000060107 - 1.463742010
322 RY*(12)C14 s(5.67%)p3.42(19.39%)d13.22(74.94%) 0.000050812 - 2.406682716
323 RY*(13)C14 s(19.80%)p3.00(59.33%)d1.05(20.87%) 0.000021248 - 2.468463649
324 RY*(14)C14 s(11.76%)p3.54(41.60%)d3.97(46.64%) 0.000013975 - 1.425966120
325 RY*(15)C14 s(14.88%)p1.28(19.06%)d4.44(66.06%) 0.000023272 - 4.137450309
326 RY*(16)C14 s(1.52%)p1.32(2.01%)d63.65(96.48%) 0.000000689 - 3.675954067
327 RY*(17)C14 s(3.62%)p7.58(27.44%)d19.03(68.94%) 0.000001516 - 3.103622656
328 RY*(18)C14 s(1.84%)p44.82(82.38%)d8.59(15.78%) 0.000004230 - 2.652802742
329 RY*(19)C14 s(1.48%)p42.50(62.76%)d24.22(35.77%) 0.000007009 - 2.120969064
330 RY*(20)C14 s(85.08%)p0.09(8.05%)d0.08(6.87%) 0.000000964 - 18.739258716
331 RY*(21)C14 s(1.57%)p11.42(17.95%)d51.19(80.48%) 0.000004562 - 1.882749126
332 RY*(22)C14 s(0.09%)p88.71(7.62%)d99.99(92.30%) 0.000001432 - 2.897153920
333 RY*(1)C15 s(0.91%)p99.99(92.98%)d6.67(6.10%) 0.002535008 - 0.751881184
334 RY*(2)C15 s(0.67%)p96.15(64.14%)d52.76(35.19%) 0.000968091 - 1.042599316
335 RY*(3)C15 s(34.29%)p1.49(51.14%)d0.42(14.57%) 0.000878568 - 1.744521096
336 RY*(4)C15 s(21.70%)p2.23(48.33%)d1.38(29.97%) 0.000280576 - 1.078806308
337 RY*(5)C15 s(5.22%)p1.41(7.33%)d16.77(87.45%) 0.000148639 - 1.116741209
338 RY*(6)C15 s(12.71%)p4.37(55.54%)d2.50(31.75%) 0.000076834 - 0.666401339
339 RY*(7)C15 s(36.15%)p0.22(8.00%)d1.54(55.84%) 0.000040015 - 1.132176383
340 RY*(8)C15 s(3.99%)p8.28(33.00%)d15.80(63.02%) 0.000026734 - 1.087654216
341 RY*(9)C15 s(2.62%)p32.43(84.81%)d4.81(12.58%) 0.000001847 - 2.730906500
342 RY*(10)C15 s(99.65%)p0.00(0.20%)d0.00(0.15%) 0.000000234 - 23.060787236
343 RY*(11)C15 s(0.51%)p99.99(88.62%)d21.26(10.87%) 0.000005267 - 0.435415409
344 RY*(12)C15 s(0.91%)p99.99(96.77%)d2.55(2.32%) 0.000001242 - 3.078609441
345 RY*(13)C15 s(27.78%)p2.48(69.03%)d0.11(3.19%) 0.000005060 - 2.100446541
346 RY*(14)C15 s(3.21%)p1.39(4.48%)d28.73(92.30%) 0.000001087 - 3.292508413
347 RY*(15)C15 s(20.54%)p2.08(42.65%)d1.79(36.81%) 0.000008406 - 1.349666776
348 RY*(16)C15 s(4.72%)p2.49(11.75%)d17.70(83.53%) 0.000003020 - 2.774191445
349 RY*(17)C15 s(0.77%)p61.06(47.16%)d67.43(52.07%) 0.000002262 - 1.108538296
350 RY*(18)C15 s(0.27%)p38.27(10.20%)d99.99(89.54%) 0.000000864 - 3.159097317
351 RY*(19)C15 s(18.60%)p2.08(38.67%)d2.30(42.73%) 0.000005939 - 0.851608664
352 RY*(20)C15 s(2.06%)p3.20(6.59%)d44.38(91.35%) 0.000000807 - 3.225784871
353 RY*(21)C15 s(2.46%)p9.24(22.75%)d30.37(74.79%) 0.000008306 - 1.772150368
354 RY*(22)C15 s(0.19%)p84.04(16.29%)d99.99(83.51%) 0.000004812 - 2.699566920
355 RY*(1)H16 s(96.03%)p0.04(3.97%) 0.000901817 - 0.707859091
356 RY*(2)H16 s(47.69%)p1.10(52.31%) 0.000125010 - 2.020235571
357 RY*(3)H16 s(0.90%)p99.99(99.10%) 0.000096501 - 1.935739680
358 RY*(4)H16 s(47.18%)p1.12(52.82%) 0.000063095 - 2.159431012
359 RY*(5)H16 s(8.23%)p11.16(91.77%) 0.000033317 - 2.763897844
360 RY*(1)H17 s(95.72%)p0.04(4.28%) 0.000887973 - 0.724895816
361 RY*(2)H17 s(47.21%)p1.12(52.79%) 0.000125885 - 2.018398102
362 RY*(3)H17 s(0.77%)p99.99(99.23%) 0.000094537 - 1.941409937
363 RY*(4)H17 s(51.17%)p0.95(48.83%) 0.000061655 - 2.144065294
364 RY*(5)H17 s(5.16%)p18.40(94.84%) 0.000032574 - 2.755432789
365 RY*(1)H18 s(98.52%)p0.02(1.48%) 0.000895295 - 0.815599340
366 RY*(2)H18 s(1.07%)p92.12(98.93%) 0.000167544 - 2.135144645
367 RY*(3)H18 s(0.01%)p99.99(99.99%) 0.000107436 - 1.932085990
368 RY*(4)H18 s(88.02%)p0.14(11.98%) 0.000086496 - 2.285024089
369 RY*(5)H18 s(12.40%)p7.06(87.60%) 0.000040263 - 2.511397106
370 RY*(1)H19 s(99.46%)p0.01(0.54%) 0.000911900 - 1.147009893
371 RY*(2)H19 s(9.66%)p9.36(90.34%) 0.000239518 - 1.943953668
372 RY*(3)H19 s(75.37%)p0.33(24.63%) 0.000139932 - 2.141621185
373 RY*(4)H19 s(7.65%)p12.07(92.35%) 0.000071707 - 2.495508700
374 RY*(5)H19 s(7.92%)p11.63(92.08%) 0.000039482 - 2.667911320
375 RY*(1)H20 s(98.99%)p0.01(1.01%) 0.000848972 - 0.820566432
376 RY*(2)H20 s(1.79%)p54.82(98.21%) 0.000150420 - 2.253997756
377 RY*(3)H20 s(89.36%)p0.12(10.64%) 0.000089694 - 2.295806159
378 RY*(4)H20 s(0.01%)p1.00(99.99%) 0.000099680 - 1.966689206
379 RY*(5)H20 s(9.87%)p9.13(90.13%) 0.000036411 - 2.499278399
380 RY*(1)H21 s(97.86%)p0.02(2.14%) 0.000978911 - 0.763929813
381 RY*(2)H21 s(43.37%)p1.31(56.63%) 0.000130806 - 2.064137494
382 RY*(3)H21 s(2.71%)p35.86(97.29%) 0.000104853 - 2.115275109
383 RY*(4)H21 s(55.00%)p0.82(45.00%) 0.000056885 - 2.132983163
384 RY*(5)H21 s(1.08%)p91.47(98.92%) 0.000043673 - 2.762968191
385 RY*(1)H22 s(98.55%)p0.01(1.45%) 0.000885818 - 0.731340377
386 RY*(2)H22 s(48.49%)p1.06(51.51%) 0.000128802 - 2.022330720
387 RY*(3)H22 s(0.94%)p99.99(99.06%) 0.000129002 - 2.071547759
388 RY*(4)H22 s(31.73%)p2.15(68.27%) 0.000053671 - 2.651734532
389 RY*(5)H22 s(20.31%)p3.92(79.69%) 0.000055309 - 2.306901131

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.977581176 - -0.626148193
2 BD(1)C1-H20 3, 4 1.986548751 - -0.508133670
3 BD(1)C1-H21 5, 6 1.981732813 - -0.501332568
4 BD(1)C1-H22 7, 8 1.975836055 - -0.503611615
5 BD(1)C2-C3 9, 10 1.966239175 - -0.638371684
6 BD(1)C2-C14 11, 12 1.978303596 - -0.735680572
7 BD(2)C2-C14 13, 14 1.910550701 - -0.272318720
8 BD(1)C3-C4 15, 16 1.961366294 - -0.693523994
9 BD(1)C3-C8 17, 18 1.971188875 - -0.695343973
10 BD(2)C3-C8 19, 20 1.632629648 - -0.253828180
11 BD(1)C4-C5 21, 22 1.978702580 - -0.734843777
12 BD(2)C4-C5 23, 24 1.692962855 - -0.274175578
13 BD(1)C4-H13 25, 26 1.976185228 - -0.522228563
14 BD(1)C5-C6 27, 28 1.979068449 - -0.733069843
15 BD(1)C5-Br12 29, 30 1.983655848 - -0.642185844
16 BD(1)C6-C7 31, 32 1.968452281 - -0.705014556
17 BD(2)C6-C7 33, 34 1.663165114 - -0.260046196
18 BD(1)C6-H11 35, 36 1.977859189 - -0.526535743
19 BD(1)C7-C8 37, 38 1.978063568 - -0.706490505
20 BD(1)C7-H10 39, 40 1.977970000 - -0.522756177
21 BD(1)C8-H9 41, 42 1.977865925 - -0.521100588
22 BD(1)C14-C15 43, 44 1.986005008 - -0.637399307
23 BD(1)C14-H19 45, 46 1.970299772 - -0.503731541
24 BD(1)C15-H16 47, 48 1.975841577 - -0.500636433
25 BD(1)C15-H17 49, 50 1.976787175 - -0.500793310
26 BD(1)C15-H18 51, 52 1.988033189 - -0.509524659
27 CR(1)C1 53 1.999281586 - -10.027688925
28 CR(1)C2 54 1.998908467 - -10.039543015
29 CR(1)C3 55 1.998957156 - -10.045725437
30 CR(1)C4 56 1.998847059 - -10.031342358
31 CR(1)C5 57 1.998575660 - -10.100231136
32 CR(1)C6 58 1.998928791 - -10.034468632
33 CR(1)C7 59 1.999149967 - -10.039789635
34 CR(1)C8 60 1.999055521 - -10.032898164
35 CR(1)Br12 61 1.999999997 - -481.310226665
36 CR(2)Br12 62 1.999999893 - -60.723914771
37 CR(3)Br12 63 1.999769324 - -11.545420703
38 CR(4)Br12 64 1.999999792 - -56.042626584
39 CR(5)Br12 65 1.999902267 - -6.751821883
40 CR(6)Br12 66 1.999999827 - -56.041510031
41 CR(7)Br12 67 1.999940902 - -6.749118151
42 CR(8)Br12 68 1.999999952 - -56.040286921
43 CR(9)Br12 69 1.999990312 - -6.746174108
44 CR(10)Br12 70 1.999759945 - -2.626106049
45 CR(11)Br12 71 1.999951793 - -2.623005955
46 CR(12)Br12 72 1.999965061 - -2.620089910
47 CR(13)Br12 73 1.999905882 - -2.626220118
48 CR(14)Br12 74 1.999896066 - -2.619948068
49 CR(1)C14 75 1.998968635 - -10.030030386
50 CR(1)C15 76 1.999329007 - -10.029585916
51 LP(1)Br12 77 1.993439550 - -0.988570674
52 LP(2)Br12 78 1.977007587 - -0.295951411
53 LP(3)Br12 79 1.940342625 - -0.294891181
54 RY*(1)C1 80 0.002669731 - 0.733910997
55 RY*(2)C1 81 0.000908307 - 1.026239207
56 RY*(3)C1 82 0.000746130 - 1.160555410
57 RY*(4)C1 83 0.000357955 - 1.598051388
58 RY*(5)C1 84 0.000229757 - 1.199358241
59 RY*(6)C1 85 0.000197068 - 0.702249263
60 RY*(7)C1 86 0.000085379 - 1.357565402
61 RY*(8)C1 87 0.000049409 - 1.226915608
62 RY*(9)C1 88 0.000034051 - 1.226639941
63 RY*(10)C1 89 0.000018539 - 2.253805498
64 RY*(11)C1 90 0.000018130 - 1.619547779
65 RY*(12)C1 91 0.000006534 - 2.196045886
66 RY*(13)C1 92 0.000007290 - 1.659994656
67 RY*(14)C1 93 0.000002725 - 2.929210625
68 RY*(15)C1 94 0.000011367 - 1.662056129
69 RY*(16)C1 95 0.000002299 - 2.888488034
70 RY*(17)C1 96 0.000000276 - 21.905770682
71 RY*(18)C1 97 0.000003583 - 2.545229451
72 RY*(19)C1 98 0.000004278 - 2.988355730
73 RY*(20)C1 99 0.000003210 - 2.880346468
74 RY*(21)C1 100 0.000009486 - 2.806479483
75 RY*(22)C1 101 0.000005778 - 2.369965827
76 RY*(1)C2 102 0.005679057 - 1.124079122
77 RY*(2)C2 103 0.005197629 - 1.046099507
78 RY*(3)C2 104 0.001979439 - 1.156612358
79 RY*(4)C2 105 0.001093970 - 2.415770524
80 RY*(5)C2 106 0.000525183 - 1.181299454
81 RY*(6)C2 107 0.000389192 - 2.190310015
82 RY*(7)C2 108 0.000309889 - 1.773590851
83 RY*(8)C2 109 0.000288988 - 2.153729194
84 RY*(9)C2 110 0.000217867 - 2.201090266
85 RY*(10)C2 111 0.000170140 - 2.181975995
86 RY*(11)C2 112 0.000102156 - 2.307392472
87 RY*(12)C2 113 0.000083318 - 3.259300911
88 RY*(13)C2 114 0.000056120 - 1.563935209
89 RY*(14)C2 115 0.000030068 - 3.245212372
90 RY*(15)C2 116 0.000030181 - 1.641412606
91 RY*(16)C2 117 0.000029326 - 2.954918503
92 RY*(17)C2 118 0.000004222 - 2.609141739
93 RY*(18)C2 119 0.000003852 - 2.851781890
94 RY*(19)C2 120 0.000002345 - 20.259095867
95 RY*(20)C2 121 0.000005972 - 0.885736212
96 RY*(21)C2 122 0.000005969 - 2.504768366
97 RY*(22)C2 123 0.000002645 - 2.929831823
98 RY*(1)C3 124 0.006869483 - 1.232818623
99 RY*(2)C3 125 0.005577843 - 1.077844234
100 RY*(3)C3 126 0.001315193 - 1.289772395
101 RY*(4)C3 127 0.001249842 - 2.110188603
102 RY*(5)C3 128 0.000843421 - 2.105313939
103 RY*(6)C3 129 0.000534318 - 2.600324441
104 RY*(7)C3 130 0.000434453 - 1.903137217
105 RY*(8)C3 131 0.000350594 - 1.390970493
106 RY*(9)C3 132 0.000295010 - 1.956298268
107 RY*(10)C3 133 0.000225046 - 2.093565783
108 RY*(11)C3 134 0.000139927 - 3.324246242
109 RY*(12)C3 135 0.000069353 - 1.620209834
110 RY*(13)C3 136 0.000058955 - 3.489149496
111 RY*(14)C3 137 0.000053429 - 3.351034033
112 RY*(15)C3 138 0.000035719 - 1.858461471
113 RY*(16)C3 139 0.000034108 - 2.955443620
114 RY*(17)C3 140 0.000007099 - 1.944497495
115 RY*(18)C3 141 0.000003585 - 18.836594969
116 RY*(19)C3 142 0.000009798 - 1.089736055
117 RY*(20)C3 143 0.000002438 - 2.511595824
118 RY*(21)C3 144 0.000008720 - 2.848077672
119 RY*(22)C3 145 0.000002967 - 3.434900721
120 RY*(1)C4 146 0.006135050 - 1.096812236
121 RY*(2)C4 147 0.003409930 - 1.030409433
122 RY*(3)C4 148 0.001157758 - 0.740607979
123 RY*(4)C4 149 0.001036515 - 1.348169425
124 RY*(5)C4 150 0.000760491 - 1.493416003
125 RY*(6)C4 151 0.000475084 - 1.827562745
126 RY*(7)C4 152 0.000324070 - 1.719364712
127 RY*(8)C4 153 0.000211406 - 2.922859811
128 RY*(9)C4 154 0.000199996 - 1.893299606
129 RY*(10)C4 155 0.000126516 - 1.492649246
130 RY*(11)C4 156 0.000058773 - 2.718817799
131 RY*(12)C4 157 0.000056504 - 2.112905361
132 RY*(13)C4 158 0.000036674 - 1.705502799
133 RY*(14)C4 159 0.000034343 - 1.176882498
134 RY*(15)C4 160 0.000016210 - 1.505154399
135 RY*(16)C4 161 0.000022967 - 5.799585795
136 RY*(17)C4 162 0.000002083 - 17.083572118
137 RY*(18)C4 163 0.000000601 - 3.405878028
138 RY*(19)C4 164 0.000005941 - 3.946225036
139 RY*(20)C4 165 0.000002813 - 2.868041495
140 RY*(21)C4 166 0.000002656 - 1.687486642
141 RY*(22)C4 167 0.000001895 - 3.493794311
142 RY*(1)C5 168 0.007036817 - 0.999834054
143 RY*(2)C5 169 0.005957532 - 0.687776442
144 RY*(3)C5 170 0.002554532 - 0.780939689
145 RY*(4)C5 171 0.000727142 - 1.288275305
146 RY*(5)C5 172 0.000623671 - 1.790022220
147 RY*(6)C5 173 0.000558184 - 2.466047941
148 RY*(7)C5 174 0.000424033 - 2.139183261
149 RY*(8)C5 175 0.000312636 - 2.426129956
150 RY*(9)C5 176 0.000160623 - 1.429588744
151 RY*(10)C5 177 0.000127996 - 2.943873790
152 RY*(11)C5 178 0.000080422 - 1.150005584
153 RY*(12)C5 179 0.000057834 - 2.385419388
154 RY*(13)C5 180 0.000045919 - 2.583754799
155 RY*(14)C5 181 0.000021929 - 2.214508755
156 RY*(15)C5 182 0.000024735 - 2.929867869
157 RY*(16)C5 183 0.000025718 - 3.721918656
158 RY*(17)C5 184 0.000016000 - 2.466685017
159 RY*(18)C5 185 0.000003046 - 1.929211992
160 RY*(19)C5 186 0.000001805 - 3.022188771
161 RY*(20)C5 187 0.000003299 - 17.798704872
162 RY*(21)C5 188 0.000001177 - 2.303811866
163 RY*(22)C5 189 0.000004072 - 3.249191876
164 RY*(1)C6 190 0.006351974 - 1.156510519
165 RY*(2)C6 191 0.002854247 - 1.002490937
166 RY*(3)C6 192 0.001315500 - 0.525736205
167 RY*(4)C6 193 0.000922890 - 1.388934338
168 RY*(5)C6 194 0.000653822 - 1.652902027
169 RY*(6)C6 195 0.000388139 - 2.596319447
170 RY*(7)C6 196 0.000281009 - 1.980260209
171 RY*(8)C6 197 0.000152230 - 1.239853214
172 RY*(9)C6 198 0.000104186 - 2.355322032
173 RY*(10)C6 199 0.000067406 - 2.440164038
174 RY*(11)C6 200 0.000043810 - 2.199028536
175 RY*(12)C6 201 0.000028460 - 1.437907200
176 RY*(13)C6 202 0.000006223 - 1.611999093
177 RY*(14)C6 203 0.000001993 - 3.175702877
178 RY*(15)C6 204 0.000005228 - 2.682571403
179 RY*(16)C6 205 0.000000310 - 3.124836461
180 RY*(17)C6 206 0.000001228 - 20.267194035
181 RY*(18)C6 207 0.000001603 - 1.535553797
182 RY*(19)C6 208 0.000005528 - 2.682968020
183 RY*(20)C6 209 0.000001508 - 0.528311257
184 RY*(21)C6 210 0.000000353 - 2.823615503
185 RY*(22)C6 211 0.000002008 - 3.508820513
186 RY*(1)C7 212 0.006589377 - 1.219111957
187 RY*(2)C7 213 0.002221855 - 1.365084998
188 RY*(3)C7 214 0.000730486 - 0.557131952
189 RY*(4)C7 215 0.000664798 - 1.913282833
190 RY*(5)C7 216 0.000600115 - 1.715303212
191 RY*(6)C7 217 0.000442019 - 2.711045970
192 RY*(7)C7 218 0.000204855 - 2.231569919
193 RY*(8)C7 219 0.000131292 - 1.843329671
194 RY*(9)C7 220 0.000068168 - 1.717329836
195 RY*(10)C7 221 0.000058316 - 2.327228023
196 RY*(11)C7 222 0.000035570 - 3.320263231
197 RY*(12)C7 223 0.000034103 - 1.136641063
198 RY*(13)C7 224 0.000019590 - 1.867209322
199 RY*(14)C7 225 0.000004523 - 2.601859959
200 RY*(15)C7 226 0.000002758 - 19.568970695
201 RY*(16)C7 227 0.000003538 - 1.661066901
202 RY*(17)C7 228 0.000012727 - 2.846282169
203 RY*(18)C7 229 0.000000232 - 3.259396999
204 RY*(19)C7 230 0.000001800 - 2.825054959
205 RY*(20)C7 231 0.000008472 - 1.306227396
206 RY*(21)C7 232 0.000000720 - 0.466602976
207 RY*(22)C7 233 0.000000586 - 3.332232182
208 RY*(1)C8 234 0.005531002 - 1.318338476
209 RY*(2)C8 235 0.002103741 - 1.331162938
210 RY*(3)C8 236 0.001023423 - 0.534070195
211 RY*(4)C8 237 0.000686298 - 1.938173042
212 RY*(5)C8 238 0.000583216 - 1.635433022
213 RY*(6)C8 239 0.000404456 - 2.453036558
214 RY*(7)C8 240 0.000280721 - 1.824386838
215 RY*(8)C8 241 0.000203346 - 2.236588917
216 RY*(9)C8 242 0.000136568 - 0.930700396
217 RY*(10)C8 243 0.000133941 - 1.498146719
218 RY*(11)C8 244 0.000072903 - 1.505198242
219 RY*(12)C8 245 0.000053045 - 1.571470376
220 RY*(13)C8 246 0.000022217 - 2.224333863
221 RY*(14)C8 247 0.000020422 - 3.515618826
222 RY*(15)C8 248 0.000020754 - 3.361174788
223 RY*(16)C8 249 0.000022858 - 3.320316732
224 RY*(17)C8 250 0.000001624 - 18.045707705
225 RY*(18)C8 251 0.000000896 - 2.883621467
226 RY*(19)C8 252 0.000003702 - 1.940627907
227 RY*(20)C8 253 0.000002121 - 2.851076035
228 RY*(21)C8 254 0.000001732 - 2.689748072
229 RY*(22)C8 255 0.000002409 - 3.335975566
230 RY*(1)H9 256 0.000667994 - 1.335175108
231 RY*(2)H9 257 0.000220893 - 1.962485003
232 RY*(3)H9 258 0.000151655 - 2.113882996
233 RY*(4)H9 259 0.000062603 - 2.564835277
234 RY*(5)H9 260 0.000038384 - 2.603781152
235 RY*(1)H10 261 0.000601977 - 1.109967787
236 RY*(2)H10 262 0.000204090 - 1.912892083
237 RY*(3)H10 263 0.000167172 - 2.139973137
238 RY*(4)H10 264 0.000055525 - 2.558166895
239 RY*(5)H10 265 0.000040170 - 2.665616314
240 RY*(1)H11 266 0.000765081 - 1.156839600
241 RY*(2)H11 267 0.000226954 - 1.910842731
242 RY*(3)H11 268 0.000199119 - 2.143930115
243 RY*(4)H11 269 0.000062663 - 2.551748267
244 RY*(5)H11 270 0.000030555 - 2.597784753
245 RY*(1)Br12 271 0.003065391 - 0.604715729
246 RY*(2)Br12 272 0.001283920 - 0.660593238
247 RY*(3)Br12 273 0.000711894 - 0.571502461
248 RY*(4)Br12 274 0.000182824 - 0.789863944
249 RY*(5)Br12 275 0.000158936 - 0.434852506
250 RY*(6)Br12 276 0.000091850 - 0.594884376
251 RY*(7)Br12 277 0.000051459 - 0.742758891
252 RY*(8)Br12 278 0.000025412 - 1.132117525
253 RY*(9)Br12 279 0.000013538 - 1.768921900
254 RY*(10)Br12 280 0.000000003 - 285.092638965
255 RY*(11)Br12 281 0.000000084 - 103.397748314
256 RY*(12)Br12 282 0.000000000 - 956.831215611
257 RY*(13)Br12 283 0.000005301 - 2.071858192
258 RY*(14)Br12 284 0.000000460 - 11.987151933
259 RY*(15)Br12 285 0.000000002 - 285.059889516
260 RY*(16)Br12 286 0.000006530 - 0.667378862
261 RY*(17)Br12 287 0.000007364 - 0.471108642
262 RY*(18)Br12 288 0.000001520 - 1.923871261
263 RY*(19)Br12 289 0.000000098 - 12.042140576
264 RY*(20)Br12 290 0.000000001 - 285.053440573
265 RY*(21)Br12 291 0.000003455 - 0.487995436
266 RY*(22)Br12 292 0.000001280 - 1.844330290
267 RY*(23)Br12 293 0.000000887 - 5.930305595
268 RY*(24)Br12 294 0.000001374 - 14.921310352
269 RY*(25)Br12 295 0.000000962 - 1.747441802
270 RY*(26)Br12 296 0.000000203 - 6.202228961
271 RY*(27)Br12 297 0.000000687 - 11.916789812
272 RY*(28)Br12 298 0.000000587 - 1.818754657
273 RY*(29)Br12 299 0.000000170 - 6.188673803
274 RY*(30)Br12 300 0.000008345 - 2.198121222
275 RY*(31)Br12 301 0.000005726 - 1.868539769
276 RY*(32)Br12 302 0.000000542 - 6.280965146
277 RY*(33)Br12 303 0.000008960 - 0.771284091
278 RY*(34)Br12 304 0.000001597 - 1.755534016
279 RY*(35)Br12 305 0.000000227 - 6.111130002
280 RY*(1)H13 306 0.001150017 - 1.240650418
281 RY*(2)H13 307 0.000247232 - 1.946204140
282 RY*(3)H13 308 0.000181933 - 2.111039755
283 RY*(4)H13 309 0.000076480 - 2.601749349
284 RY*(5)H13 310 0.000039608 - 2.641522086
285 RY*(1)C14 311 0.005069676 - 1.113494693
286 RY*(2)C14 312 0.001593459 - 0.978971941
287 RY*(3)C14 313 0.001337098 - 1.145189007
288 RY*(4)C14 314 0.000605819 - 1.725416331
289 RY*(5)C14 315 0.000462137 - 1.431414118
290 RY*(6)C14 316 0.000290832 - 2.343676012
291 RY*(7)C14 317 0.000189766 - 1.290810826
292 RY*(8)C14 318 0.000150864 - 1.577482489
293 RY*(9)C14 319 0.000094347 - 2.538728182
294 RY*(10)C14 320 0.000063785 - 1.348205696
295 RY*(11)C14 321 0.000060107 - 1.463742010
296 RY*(12)C14 322 0.000050812 - 2.406682716
297 RY*(13)C14 323 0.000021248 - 2.468463649
298 RY*(14)C14 324 0.000013975 - 1.425966120
299 RY*(15)C14 325 0.000023272 - 4.137450309
300 RY*(16)C14 326 0.000000689 - 3.675954067
301 RY*(17)C14 327 0.000001516 - 3.103622656
302 RY*(18)C14 328 0.000004230 - 2.652802742
303 RY*(19)C14 329 0.000007009 - 2.120969064
304 RY*(20)C14 330 0.000000964 - 18.739258716
305 RY*(21)C14 331 0.000004562 - 1.882749126
306 RY*(22)C14 332 0.000001432 - 2.897153920
307 RY*(1)C15 333 0.002535008 - 0.751881184
308 RY*(2)C15 334 0.000968091 - 1.042599316
309 RY*(3)C15 335 0.000878568 - 1.744521096
310 RY*(4)C15 336 0.000280576 - 1.078806308
311 RY*(5)C15 337 0.000148639 - 1.116741209
312 RY*(6)C15 338 0.000076834 - 0.666401339
313 RY*(7)C15 339 0.000040015 - 1.132176383
314 RY*(8)C15 340 0.000026734 - 1.087654216
315 RY*(9)C15 341 0.000001847 - 2.730906500
316 RY*(10)C15 342 0.000000234 - 23.060787236
317 RY*(11)C15 343 0.000005267 - 0.435415409
318 RY*(12)C15 344 0.000001242 - 3.078609441
319 RY*(13)C15 345 0.000005060 - 2.100446541
320 RY*(14)C15 346 0.000001087 - 3.292508413
321 RY*(15)C15 347 0.000008406 - 1.349666776
322 RY*(16)C15 348 0.000003020 - 2.774191445
323 RY*(17)C15 349 0.000002262 - 1.108538296
324 RY*(18)C15 350 0.000000864 - 3.159097317
325 RY*(19)C15 351 0.000005939 - 0.851608664
326 RY*(20)C15 352 0.000000807 - 3.225784871
327 RY*(21)C15 353 0.000008306 - 1.772150368
328 RY*(22)C15 354 0.000004812 - 2.699566920
329 RY*(1)H16 355 0.000901817 - 0.707859091
330 RY*(2)H16 356 0.000125010 - 2.020235571
331 RY*(3)H16 357 0.000096501 - 1.935739680
332 RY*(4)H16 358 0.000063095 - 2.159431012
333 RY*(5)H16 359 0.000033317 - 2.763897844
334 RY*(1)H17 360 0.000887973 - 0.724895816
335 RY*(2)H17 361 0.000125885 - 2.018398102
336 RY*(3)H17 362 0.000094537 - 1.941409937
337 RY*(4)H17 363 0.000061655 - 2.144065294
338 RY*(5)H17 364 0.000032574 - 2.755432789
339 RY*(1)H18 365 0.000895295 - 0.815599340
340 RY*(2)H18 366 0.000167544 - 2.135144645
341 RY*(3)H18 367 0.000107436 - 1.932085990
342 RY*(4)H18 368 0.000086496 - 2.285024089
343 RY*(5)H18 369 0.000040263 - 2.511397106
344 RY*(1)H19 370 0.000911900 - 1.147009893
345 RY*(2)H19 371 0.000239518 - 1.943953668
346 RY*(3)H19 372 0.000139932 - 2.141621185
347 RY*(4)H19 373 0.000071707 - 2.495508700
348 RY*(5)H19 374 0.000039482 - 2.667911320
349 RY*(1)H20 375 0.000848972 - 0.820566432
350 RY*(2)H20 376 0.000150420 - 2.253997756
351 RY*(3)H20 377 0.000089694 - 2.295806159
352 RY*(4)H20 378 0.000099680 - 1.966689206
353 RY*(5)H20 379 0.000036411 - 2.499278399
354 RY*(1)H21 380 0.000978911 - 0.763929813
355 RY*(2)H21 381 0.000130806 - 2.064137494
356 RY*(3)H21 382 0.000104853 - 2.115275109
357 RY*(4)H21 383 0.000056885 - 2.132983163
358 RY*(5)H21 384 0.000043673 - 2.762968191
359 RY*(1)H22 385 0.000885818 - 0.731340377
360 RY*(2)H22 386 0.000128802 - 2.022330720
361 RY*(3)H22 387 0.000129002 - 2.071547759
362 RY*(4)H22 388 0.000053671 - 2.651734532
363 RY*(5)H22 389 0.000055309 - 2.306901131
364 BD*(1)C1-C2 0.022721124 - 0.406480689
365 BD*(1)C1-H20 0.006496321 - 0.407576222
366 BD*(1)C1-H21 0.009128087 - 0.393683900
367 BD*(1)C1-H22 0.011082503 - 0.387610752
368 BD*(1)C2-C3 0.032284780 - 0.459569075
369 BD*(1)C2-C14 0.020597392 - 0.650840350
370 BD*(2)C2-C14 0.101684485 - 0.061149398
371 BD*(1)C3-C4 0.026126609 - 0.550741436
372 BD*(1)C3-C8 0.024113684 - 0.553970782
373 BD*(2)C3-C8 0.359606184 - 0.028291366
374 BD*(1)C4-C5 0.025369019 - 0.565220019
375 BD*(2)C4-C5 0.377689540 - 0.012258487
376 BD*(1)C4-H13 0.015353908 - 0.425897299
377 BD*(1)C5-C6 0.026381294 - 0.558665743
378 BD*(1)C5-Br12 0.037335042 - 0.081077870
379 BD*(1)C6-C7 0.018019493 - 0.561454690
380 BD*(2)C6-C7 0.334991249 - 0.021583064
381 BD*(1)C6-H11 0.014545845 - 0.424837361
382 BD*(1)C7-C8 0.014755197 - 0.568846910
383 BD*(1)C7-H10 0.013434397 - 0.426112759
384 BD*(1)C8-H9 0.014363989 - 0.431249409
385 BD*(1)C14-C15 0.011080739 - 0.421907365
386 BD*(1)C14-H19 0.017353021 - 0.428212569
387 BD*(1)C15-H16 0.010710832 - 0.386224217
388 BD*(1)C15-H17 0.010099832 - 0.386675448
389 BD*(1)C15-H18 0.008225739 - 0.400085287

Quote

THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11