WebMO Job Summary

147313: C9H11 3-propylbenzyl radical, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C9H11(2)
Symmetry C1
Basis 6-31G(d)
UB3LYP Energy -349.521485835 Hartree
Dipole Moment 0.1568 Debye
Server class (148207)
CPU time 76.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.4047129 0.14692540731
b 0.8758535 0.02921532803
c 0.7824062 0.02609826162

Partial Charges

Atom Symbol Charge
1 C -0.348733  
2 C 0.170346  
3 C -0.180421  
4 C -0.127884  
5 C -0.131683  
6 C -0.127869  
7 C -0.181065  
8 H 0.122153  
9 H 0.127305  
10 H 0.126820  
11 H 0.127274  
12 H 0.121327  
13 C -0.256958  
14 C -0.308116  
15 H 0.142987  
16 H 0.139979  
17 H 0.150052  
18 H 0.146411  
19 H 0.146638  
20 H 0.141436  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 1 α -10.19094
2 - 1 α -10.18791
3 - 1 α -10.18716
4 - 1 α -10.18632
5 - 1 α -10.18574
6 - 1 α -10.18559
7 - 1 α -10.18422
8 - 1 α -10.18347
9 - 1 α -10.18337
10 - 1 α -0.85038
11 - 1 α -0.79335
12 - 1 α -0.74112
13 - 1 α -0.73817
14 - 1 α -0.66907
15 - 1 α -0.59968
16 - 1 α -0.59355
17 - 1 α -0.57085
18 - 1 α -0.50664
19 - 1 α -0.46709
20 - 1 α -0.45567
21 - 1 α -0.43598
22 - 1 α -0.42245
23 - 1 α -0.41452
24 - 1 α -0.40957
25 - 1 α -0.38102
26 - 1 α -0.36634
27 - 1 α -0.35292
28 - 1 α -0.34078
29 - 1 α -0.3313
30 - 1 α -0.32859
31 - 1 α -0.24493
32 - 1 α -0.23748
33 - 1 α -0.19871
34 - 0 α 0.00422
35 - 0 α 0.00448
36 - 0 α 0.0934
37 - 0 α 0.11396
38 - 0 α 0.12841
39 - 0 α 0.13373
40 - 0 α 0.13886
41 - 0 α 0.15879
42 - 0 α 0.16439
43 - 0 α 0.17164
44 - 0 α 0.18334
45 - 0 α 0.19184
46 - 0 α 0.19603
47 - 0 α 0.2094
48 - 0 α 0.24993
49 - 0 α 0.26499
50 - 0 α 0.27076
51 - 0 α 0.31039
52 - 0 α 0.33117
53 - 0 α 0.34155
54 - 0 α 0.34737
55 - 0 α 0.46545
56 - 0 α 0.50582
57 - 0 α 0.52253
58 - 0 α 0.5344
59 - 0 α 0.54392
60 - 0 α 0.54669
61 - 0 α 0.56129
62 - 0 α 0.56286
63 - 0 α 0.58736
64 - 0 α 0.60031
65 - 0 α 0.60284
66 - 0 α 0.60824
67 - 0 α 0.61196
68 - 0 α 0.62059
69 - 0 α 0.62554
70 - 0 α 0.64277
71 - 0 α 0.66022
72 - 0 α 0.68026
73 - 0 α 0.70662
74 - 0 α 0.73214
75 - 0 α 0.73934
76 - 0 α 0.7877
77 - 0 α 0.83176
78 - 0 α 0.83309
79 - 0 α 0.84323
80 - 0 α 0.8453
81 - 0 α 0.86242
82 - 0 α 0.87179
83 - 0 α 0.87876
84 - 0 α 0.90162
85 - 0 α 0.91803
86 - 0 α 0.92933
87 - 0 α 0.94179
88 - 0 α 0.95504
89 - 0 α 0.9691
90 - 0 α 0.97598
91 - 0 α 0.99932
92 - 0 α 1.01103
93 - 0 α 1.10506
94 - 0 α 1.12141
95 - 0 α 1.15238
96 - 0 α 1.17886
97 - 0 α 1.19493
98 - 0 α 1.2191
99 - 0 α 1.26525
100 - 0 α 1.36132
101 - 0 α 1.42116
102 - 0 α 1.44191
103 - 0 α 1.45684
104 - 0 α 1.48941
105 - 0 α 1.49246
106 - 0 α 1.49651
107 - 0 α 1.51953
108 - 0 α 1.57367
109 - 0 α 1.64565
110 - 0 α 1.6958
111 - 0 α 1.72941
112 - 0 α 1.80737
113 - 0 α 1.81701
114 - 0 α 1.8406
115 - 0 α 1.88626
116 - 0 α 1.90921
117 - 0 α 1.92843
118 - 0 α 1.94974
119 - 0 α 1.95057
120 - 0 α 1.98118
121 - 0 α 2.00557
122 - 0 α 2.04228
123 - 0 α 2.06428
124 - 0 α 2.08366
125 - 0 α 2.14346
126 - 0 α 2.15196
127 - 0 α 2.1537
128 - 0 α 2.19035
129 - 0 α 2.24813
130 - 0 α 2.26711
131 - 0 α 2.30562
132 - 0 α 2.31621
133 - 0 α 2.3662
134 - 0 α 2.38498
135 - 0 α 2.41708
136 - 0 α 2.48941
137 - 0 α 2.55394
138 - 0 α 2.57931
139 - 0 α 2.64647
140 - 0 α 2.66574
141 - 0 α 2.70974
142 - 0 α 2.72947
143 - 0 α 2.7484
144 - 0 α 2.76257
145 - 0 α 2.77332
146 - 0 α 2.91923
147 - 0 α 3.05461
148 - 0 α 3.41349
149 - 0 α 4.08935
150 - 0 α 4.09975
151 - 0 α 4.1201
152 - 0 α 4.15769
153 - 0 α 4.24643
154 - 0 α 4.33458
155 - 0 α 4.40044
156 - 0 α 4.50683
157 - 0 α 4.70801
158 - 1 β -10.19092
159 - 1 β -10.18878
160 - 1 β -10.18588
161 - 1 β -10.18573
162 - 1 β -10.18558
163 - 1 β -10.18422
164 - 1 β -10.18345
165 - 1 β -10.18337
166 - 1 β -10.17339
167 - 1 β -0.85019
168 - 1 β -0.78866
169 - 1 β -0.73814
170 - 1 β -0.73348
171 - 1 β -0.65717
172 - 1 β -0.59961
173 - 1 β -0.58128
174 - 1 β -0.56601
175 - 1 β -0.50629
176 - 1 β -0.46447
177 - 1 β -0.45462
178 - 1 β -0.43195
179 - 1 β -0.41848
180 - 1 β -0.4139
181 - 1 β -0.40443
182 - 1 β -0.37783
183 - 1 β -0.36163
184 - 1 β -0.34933
185 - 1 β -0.33961
186 - 1 β -0.33019
187 - 1 β -0.32674
188 - 1 β -0.24473
189 - 1 β -0.23686
190 - 0 β -0.03931
191 - 0 β 0.00455
192 - 0 β 0.0051
193 - 0 β 0.09359
194 - 0 β 0.11667
195 - 0 β 0.12921
196 - 0 β 0.13744
197 - 0 β 0.14665
198 - 0 β 0.16057
199 - 0 β 0.16649
200 - 0 β 0.17199
201 - 0 β 0.18547
202 - 0 β 0.19295
203 - 0 β 0.19679
204 - 0 β 0.21382
205 - 0 β 0.25206
206 - 0 β 0.26753
207 - 0 β 0.27781
208 - 0 β 0.31041
209 - 0 β 0.33252
210 - 0 β 0.34193
211 - 0 β 0.34746
212 - 0 β 0.46579
213 - 0 β 0.50873
214 - 0 β 0.52448
215 - 0 β 0.53654
216 - 0 β 0.5459
217 - 0 β 0.55131
218 - 0 β 0.5617
219 - 0 β 0.58932
220 - 0 β 0.59996
221 - 0 β 0.60042
222 - 0 β 0.60881
223 - 0 β 0.61481
224 - 0 β 0.6186
225 - 0 β 0.62373
226 - 0 β 0.63217
227 - 0 β 0.64878
228 - 0 β 0.66413
229 - 0 β 0.68145
230 - 0 β 0.71216
231 - 0 β 0.73647
232 - 0 β 0.74552
233 - 0 β 0.79046
234 - 0 β 0.83244
235 - 0 β 0.83378
236 - 0 β 0.8435
237 - 0 β 0.84598
238 - 0 β 0.86513
239 - 0 β 0.87438
240 - 0 β 0.88363
241 - 0 β 0.90529
242 - 0 β 0.9189
243 - 0 β 0.93687
244 - 0 β 0.94326
245 - 0 β 0.957
246 - 0 β 0.97684
247 - 0 β 0.98264
248 - 0 β 1.0042
249 - 0 β 1.01296
250 - 0 β 1.10606
251 - 0 β 1.12268
252 - 0 β 1.15559
253 - 0 β 1.18088
254 - 0 β 1.19853
255 - 0 β 1.22682
256 - 0 β 1.2653
257 - 0 β 1.3618
258 - 0 β 1.42146
259 - 0 β 1.4426
260 - 0 β 1.4579
261 - 0 β 1.48946
262 - 0 β 1.49312
263 - 0 β 1.49675
264 - 0 β 1.51956
265 - 0 β 1.59102
266 - 0 β 1.65629
267 - 0 β 1.71392
268 - 0 β 1.7544
269 - 0 β 1.80747
270 - 0 β 1.81761
271 - 0 β 1.8531
272 - 0 β 1.89173
273 - 0 β 1.91205
274 - 0 β 1.93081
275 - 0 β 1.95555
276 - 0 β 1.96844
277 - 0 β 1.98277
278 - 0 β 2.02498
279 - 0 β 2.0534
280 - 0 β 2.06567
281 - 0 β 2.10221
282 - 0 β 2.14403
283 - 0 β 2.15385
284 - 0 β 2.16134
285 - 0 β 2.19466
286 - 0 β 2.25783
287 - 0 β 2.27053
288 - 0 β 2.30948
289 - 0 β 2.31756
290 - 0 β 2.3709
291 - 0 β 2.38571
292 - 0 β 2.42373
293 - 0 β 2.49702
294 - 0 β 2.55575
295 - 0 β 2.57946
296 - 0 β 2.64987
297 - 0 β 2.66585
298 - 0 β 2.71376
299 - 0 β 2.72964
300 - 0 β 2.74846
301 - 0 β 2.76476
302 - 0 β 2.77357
303 - 0 β 2.92028
304 - 0 β 3.05466
305 - 0 β 3.41353
306 - 0 β 4.09388
307 - 0 β 4.11589
308 - 0 β 4.12022
309 - 0 β 4.16247
310 - 0 β 4.25517
311 - 0 β 4.3346
312 - 0 β 4.4008
313 - 0 β 4.50874
314 - 0 β 4.70808
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.23874  
2 C -0.01795  
3 C -0.11616  
4 C -0.11455  
5 C -0.12048  
6 C -0.11452  
7 C -0.11518  
8 H 0.11592  
9 H 0.11753  
10 H 0.11744  
11 H 0.11750  
12 H 0.11572  
13 C -0.23770  
14 C -0.67133  
15 H 0.10954  
16 H 0.10572  
17 H 0.09322  
18 H 0.11464  
19 H 0.12052  
20 H 0.11886  

Natural Population Analysis

Atom Symbol Charge
1 C -0.22353  
2 C -0.01722  
3 C -0.11549  
4 C -0.11390  
5 C -0.12029  
6 C -0.11407  
7 C -0.11534  
8 H 0.11594  
9 H 0.11751  
10 H 0.11744  
11 H 0.11751  
12 H 0.11570  
13 C -0.28396  
14 C 0.34649  
15 H 0.08125  
16 H 0.07776  
17 H 0.14888  
18 H 0.12651  
19 H 0.12054  
20 H 0.11829  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 0.999635319 - -10.048076910
2 C1 Val(2S) 0.516240359 - -0.224340632
3 C1 Ryd(3S) 0.000354956 - 1.411100112
4 C1 Ryd(4S) 0.000009800 - 4.310576478
5 C1 Val(2p) 0.522725310 - -0.063154915
6 C1 Ryd(3p) 0.001194567 - 0.669026406
7 C1 Val(2p) 0.626712717 - -0.084201234
8 C1 Ryd(3p) 0.002624918 - 0.916797043
9 C1 Val(2p) 0.566937855 - -0.074428678
10 C1 Ryd(3p) 0.000516072 - 0.643627601
11 C1 Ryd(3d) 0.000181812 - 2.051344624
12 C1 Ryd(3d) 0.000342011 - 2.142018245
13 C1 Ryd(3d) 0.000599642 - 2.180726659
14 C1 Ryd(3d) 0.000475689 - 2.284591999
15 C1 Ryd(3d) 0.000190785 - 2.006525261
16 C2 Cor(1S) 0.999513554 - -10.038838548
17 C2 Val(2S) 0.440800194 - -0.131977438
18 C2 Ryd(3S) 0.000411735 - 1.090929083
19 C2 Ryd(4S) 0.000026630 - 4.304681366
20 C2 Val(2p) 0.530218994 - -0.036991531
21 C2 Ryd(3p) 0.002620315 - 1.200056625
22 C2 Val(2p) 0.544530340 - -0.036862265
23 C2 Ryd(3p) 0.002230976 - 0.944819587
24 C2 Val(2p) 0.494847520 - -0.084199583
25 C2 Ryd(3p) 0.001271963 - 0.757627077
26 C2 Ryd(3d) 0.000392334 - 2.441611879
27 C2 Ryd(3d) 0.000278979 - 2.006571779
28 C2 Ryd(3d) 0.000290242 - 1.972120950
29 C2 Ryd(3d) 0.000339089 - 2.417825705
30 C2 Ryd(3d) 0.000177966 - 2.270520123
31 C3 Cor(1S) 0.999509423 - -10.033107566
32 C3 Val(2S) 0.475788253 - -0.152915160
33 C3 Ryd(3S) 0.000285673 - 1.225397076
34 C3 Ryd(4S) 0.000023181 - 4.025572369
35 C3 Val(2p) 0.548095134 - -0.037570495
36 C3 Ryd(3p) 0.001889972 - 0.864271224
37 C3 Val(2p) 0.579440822 - -0.040835119
38 C3 Ryd(3p) 0.002417515 - 1.015849991
39 C3 Val(2p) 0.506948389 - -0.092041455
40 C3 Ryd(3p) 0.000379001 - 0.651942781
41 C3 Ryd(3d) 0.000406087 - 2.357964654
42 C3 Ryd(3d) 0.000227703 - 2.017904250
43 C3 Ryd(3d) 0.000192710 - 1.899111339
44 C3 Ryd(3d) 0.000334991 - 2.401821939
45 C3 Ryd(3d) 0.000217705 - 2.241419246
46 C4 Cor(1S) 0.999548568 - -10.038174490
47 C4 Val(2S) 0.480084839 - -0.161251915
48 C4 Ryd(3S) 0.000290525 - 1.269534760
49 C4 Ryd(4S) 0.000017023 - 3.957785763
50 C4 Val(2p) 0.543972225 - -0.034119801
51 C4 Ryd(3p) 0.002221094 - 0.788141397
52 C4 Val(2p) 0.583011145 - -0.042952054
53 C4 Ryd(3p) 0.002586191 - 1.035317716
54 C4 Val(2p) 0.500996415 - -0.091154372
55 C4 Ryd(3p) 0.000427737 - 0.638617992
56 C4 Ryd(3d) 0.000390322 - 2.353761635
57 C4 Ryd(3d) 0.000237205 - 2.019439411
58 C4 Ryd(3d) 0.000195546 - 1.869672529
59 C4 Ryd(3d) 0.000346955 - 2.363638448
60 C4 Ryd(3d) 0.000223048 - 2.223101290
61 C5 Cor(1S) 0.999546218 - -10.037393358
62 C5 Val(2S) 0.480952361 - -0.162100152
63 C5 Ryd(3S) 0.000264524 - 1.260763643
64 C5 Ryd(4S) 0.000016422 - 3.961593070
65 C5 Val(2p) 0.592727191 - -0.049084695
66 C5 Ryd(3p) 0.002415381 - 1.102081340
67 C5 Val(2p) 0.531632811 - -0.027487115
68 C5 Ryd(3p) 0.002207864 - 0.697016707
69 C5 Val(2p) 0.508854289 - -0.092151684
70 C5 Ryd(3p) 0.000481767 - 0.657360767
71 C5 Ryd(3d) 0.000305273 - 2.376080601
72 C5 Ryd(3d) 0.000198081 - 1.895149158
73 C5 Ryd(3d) 0.000259497 - 1.979465244
74 C5 Ryd(3d) 0.000420068 - 2.356717155
75 C5 Ryd(3d) 0.000197959 - 2.216371993
76 C6 Cor(1S) 0.999548507 - -10.038078843
77 C6 Val(2S) 0.480085136 - -0.161196256
78 C6 Ryd(3S) 0.000287745 - 1.271328553
79 C6 Ryd(4S) 0.000016966 - 3.955577028
80 C6 Val(2p) 0.545804978 - -0.034537689
81 C6 Ryd(3p) 0.002229566 - 0.800078747
82 C6 Val(2p) 0.581330299 - -0.042389312
83 C6 Ryd(3p) 0.002570677 - 1.024555425
84 C6 Val(2p) 0.500827969 - -0.091020114
85 C6 Ryd(3p) 0.000426549 - 0.637745835
86 C6 Ryd(3d) 0.000399301 - 2.352110468
87 C6 Ryd(3d) 0.000233674 - 2.015354090
88 C6 Ryd(3d) 0.000196938 - 1.874444573
89 C6 Ryd(3d) 0.000338249 - 2.364540456
90 C6 Ryd(3d) 0.000224259 - 2.222879154
91 C7 Cor(1S) 0.999509358 - -10.032975958
92 C7 Val(2S) 0.475830350 - -0.152760197
93 C7 Ryd(3S) 0.000285204 - 1.230439111
94 C7 Ryd(4S) 0.000023233 - 4.020319828
95 C7 Val(2p) 0.546164587 - -0.036503095
96 C7 Ryd(3p) 0.001865391 - 0.850343184
97 C7 Val(2p) 0.581027163 - -0.041170223
98 C7 Ryd(3p) 0.002454360 - 1.027681615
99 C7 Val(2p) 0.506285821 - -0.091785837
100 C7 Ryd(3p) 0.000350709 - 0.651565900
101 C7 Ryd(3d) 0.000397611 - 2.358595546
102 C7 Ryd(3d) 0.000231379 - 2.022009279
103 C7 Ryd(3d) 0.000192205 - 1.894507154
104 C7 Ryd(3d) 0.000343690 - 2.401085770
105 C7 Ryd(3d) 0.000216083 - 2.241175648
106 H8 Val(1S) 0.383553350 - 0.094771761
107 H8 Ryd(2S) 0.000530148 - 0.581375071
108 H9 Val(1S) 0.382031766 - 0.098611158
109 H9 Ryd(2S) 0.000442081 - 0.569836393
110 H10 Val(1S) 0.382141712 - 0.099294204
111 H10 Ryd(2S) 0.000419507 - 0.569468793
112 H11 Val(1S) 0.382057737 - 0.098493219
113 H11 Ryd(2S) 0.000442768 - 0.569776856
114 H12 Val(1S) 0.383747236 - 0.093999086
115 H12 Ryd(2S) 0.000536468 - 0.581618561
116 C13 Cor(1S) 0.999662428 - -10.054309409
117 C13 Val(2S) 0.523927940 - -0.241848046
118 C13 Ryd(3S) 0.000578252 - 1.353468709
119 C13 Ryd(4S) 0.000009756 - 4.300122639
120 C13 Val(2p) 0.529939185 - -0.076823298
121 C13 Ryd(3p) 0.001065827 - 0.681822474
122 C13 Val(2p) 0.616662111 - -0.082465896
123 C13 Ryd(3p) 0.001247829 - 0.818702216
124 C13 Val(2p) 0.561644977 - -0.072637802
125 C13 Ryd(3p) 0.000767386 - 0.638809954
126 C13 Ryd(3d) 0.000507010 - 1.939159832
127 C13 Ryd(3d) 0.000400047 - 2.151498388
128 C13 Ryd(3d) 0.000684101 - 2.160405414
129 C13 Ryd(3d) 0.000427952 - 2.273883872
130 C13 Ryd(3d) 0.000175612 - 2.020081206
131 C14 Cor(1S) 0.999736882 - -10.070468431
132 C14 Val(2S) 0.572430836 - -0.291156351
133 C14 Ryd(3S) 0.000269286 - 0.916013611
134 C14 Ryd(4S) 0.000008087 - 4.124245808
135 C14 Val(2p) 0.532497216 - -0.033939310
136 C14 Ryd(3p) 0.001141102 - 0.597057618
137 C14 Val(2p) 0.869721469 - -0.157917733
138 C14 Ryd(3p) 0.003832744 - 0.631350055
139 C14 Val(2p) 0.688735279 - -0.080202164
140 C14 Ryd(3p) 0.001914633 - 0.770699707
141 C14 Ryd(3d) 0.000194172 - 1.957876022
142 C14 Ryd(3d) 0.000435083 - 2.143333725
143 C14 Ryd(3d) 0.000161509 - 1.949805259
144 C14 Ryd(3d) 0.000130689 - 2.119889153
145 C14 Ryd(3d) 0.000125210 - 1.880314661
146 H15 Val(1S) 0.390177346 - 0.086145460
147 H15 Ryd(2S) 0.000278132 - 0.611368221
148 H16 Val(1S) 0.393893593 - 0.080397683
149 H16 Ryd(2S) 0.000385846 - 0.631381340
150 H17 Val(1S) 0.405350065 - 0.073354315
151 H17 Ryd(2S) 0.001428283 - 0.674342906
152 H18 Val(1S) 0.384497308 - 0.090890773
153 H18 Ryd(2S) 0.000861688 - 0.658430913
154 H19 Val(1S) 0.378465563 - 0.093715818
155 H19 Ryd(2S) 0.001013560 - 0.668163726
156 H20 Val(1S) 0.380335177 - 0.087716637
157 H20 Ryd(2S) 0.000800352 - 0.676354338

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.67%)p2.61(72.28%)d0.00(0.05%) 0.493706019 α -0.078618007
2 BD(1)C2(C1) 2s(31.78%)p2.15(68.19%)d0.00(0.03%) 0.505833815 α -0.090794645
3 BD(1)C1(C13) 1s(26.56%)p2.76(73.40%)d0.00(0.04%) 0.506116099 α -0.101207396
4 BD(1)C13(C1) 13s(26.90%)p2.72(73.06%)d0.00(0.04%) 0.494416432 α -0.097444947
5 BD(1)C1(H19) 1s(22.97%)p3.35(76.97%)d0.00(0.06%) 0.618597961 α -0.124164668
6 BD(1)H19(C1) 19s(100.00%) 0.378461885 α 0.095250143
7 BD(1)C1(H20) 1s(22.80%)p3.38(77.14%)d0.00(0.06%) 0.616145710 α -0.124775952
8 BD(1)H20(C1) 20s(100.00%) 0.380332790 α 0.089197163
9 BD(1)C2(C3) 2s(34.05%)p1.94(65.92%)d0.00(0.04%) 0.506299733 α -0.052866233
10 BD(1)C3(C2) 3s(35.38%)p1.83(64.58%)d0.00(0.04%) 0.492966389 α -0.035967370
11 BD(1)C2(C7) 2s(34.14%)p1.93(65.82%)d0.00(0.04%) 0.506457157 α -0.052589797
12 BD(1)C7(C2) 7s(35.38%)p1.82(64.58%)d0.00(0.04%) 0.492664565 α -0.035419925
13 BD(2)C2(C7) 2s(0.01%)p99.99(99.95%)d3.47(0.04%) 0.492934929 α -0.086912895
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.503880649 α -0.095422549
15 BD(1)C3(C4) 3s(35.47%)p1.82(64.49%)d0.00(0.04%) 0.500523955 α -0.045498997
16 BD(1)C4(C3) 4s(35.27%)p1.83(64.69%)d0.00(0.04%) 0.496853126 α -0.040824451
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.504686271 α -0.095763433
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.498384955 α -0.095345565
19 BD(1)C3(H12) 3s(29.11%)p2.43(70.84%)d0.00(0.05%) 0.613979433 α -0.129323815
20 BD(1)H12(C3) 12s(100.00%) 0.383745967 α 0.095005387
21 BD(1)C4(C5) 4s(35.23%)p1.84(64.73%)d0.00(0.04%) 0.499607826 α -0.045459212
22 BD(1)C5(C4) 5s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.498582915 α -0.043853739
23 BD(1)C4(H11) 4s(29.46%)p2.39(70.49%)d0.00(0.05%) 0.615504537 α -0.129809264
24 BD(1)H11(C4) 11s(100.00%) 0.382057000 α 0.099236103
25 BD(1)C5(C6) 5s(35.15%)p1.84(64.81%)d0.00(0.04%) 0.498631470 α -0.043774463
26 BD(1)C6(C5) 6s(35.24%)p1.84(64.73%)d0.00(0.04%) 0.499559926 α -0.045265543
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.503755681 α -0.095620483
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.498423762 α -0.095366906
29 BD(1)C5(H10) 5s(29.68%)p2.37(70.27%)d0.00(0.05%) 0.615519228 α -0.129590834
30 BD(1)H10(C5) 10s(100.00%) 0.382141021 α 0.100015643
31 BD(1)C6(C7) 6s(35.26%)p1.83(64.70%)d0.00(0.04%) 0.496842395 α -0.040855170
32 BD(1)C7(C6) 7s(35.45%)p1.82(64.51%)d0.00(0.04%) 0.500464880 α -0.045461715
33 BD(1)C6(H9) 6s(29.46%)p2.39(70.48%)d0.00(0.05%) 0.615509041 α -0.129713603
34 BD(1)H9(C6) 9s(100.00%) 0.382031031 α 0.099355752
35 BD(1)C7(H8) 7s(29.12%)p2.43(70.83%)d0.00(0.05%) 0.614186146 α -0.129052093
36 BD(1)H8(C7) 8s(100.00%) 0.383552042 α 0.095750747
37 BD(1)C13(C14) 13s(27.33%)p2.66(72.63%)d0.00(0.04%) 0.514204701 α -0.107173183
38 BD(1)C14(C13) 14s(36.00%)p1.78(63.97%)d0.00(0.03%) 0.484960850 α -0.082381749
39 BD(1)C13(H17) 13s(22.50%)p3.44(77.42%)d0.00(0.08%) 0.609419781 α -0.126922906
40 BD(1)H17(C13) 17s(100.00%) 0.405344832 α 0.073821711
41 BD(1)C13(H18) 13s(23.31%)p3.29(76.62%)d0.00(0.07%) 0.616010734 α -0.124777299
42 BD(1)H18(C13) 18s(100.00%) 0.384493847 α 0.091980153
43 BD(1)C14(H15) 14s(31.83%)p2.14(68.12%)d0.00(0.05%) 0.607679364 α -0.130450846
44 BD(1)H15(C14) 15s(100.00%) 0.390184215 α 0.089309561
45 BD(1)C14(H16) 14s(31.39%)p2.18(68.56%)d0.00(0.05%) 0.605622742 α -0.131142360
46 BD(1)H16(C14) 16s(100.00%) 0.393898824 α 0.083873584
47 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999635385 α -10.047940212
48 CR(1)C2 s(100.00%) 0.999513043 α -10.039128007
49 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999511459 α -10.033510619
50 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999550177 α -10.038529570
51 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999547828 α -10.037767910
52 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999550122 α -10.038434223
53 CR(1)C7 s(100.00%)p0.00(0.00%) 0.999511398 α -10.033379537
54 CR(1)C13 s(100.00%)p0.00(0.00%) 0.999661939 α -10.054089370
55 CR(1)C14 s(100.00%)p0.00(0.00%) 0.999737615 α -10.070489750
56 LP(1)C14 s(0.78%)p99.99(99.22%)d0.00(0.00%) 0.970507991 α -0.204400647
57 RY*(1)C1 s(0.00%)p1.00(95.09%)d0.05(4.91%) 0.002472468 α 1.048606314
58 RY*(2)C1 s(3.05%)p28.50(86.99%)d3.26(9.96%) 0.001308016 α 0.838471821
59 RY*(3)C1 s(52.62%)p0.20(10.28%)d0.71(37.10%) 0.000272172 α 1.583293612
60 RY*(4)C1 s(6.38%)p12.82(81.75%)d1.86(11.87%) 0.000190896 α 0.878592726
61 RY*(5)C1 s(0.94%)p3.69(3.48%)d99.99(95.57%) 0.000143807 α 1.943742101
62 RY*(6)C1 s(25.42%)p0.53(13.48%)d2.40(61.10%) 0.000097025 α 1.797013657
63 RY*(7)C1 s(13.29%)p0.22(2.87%)d6.31(83.84%) 0.000036773 α 2.203375799
64 RY*(8)C1 s(0.45%)p12.02(5.39%)d99.99(94.16%) 0.000007845 α 2.093627154
65 RY*(9)C1 s(0.21%)p0.58(0.12%)d99.99(99.67%) 0.000006424 α 2.018073242
66 RY*(10)C1 s(97.65%)p0.01(0.77%)d0.02(1.58%) 0.000005212 α 4.194041867
67 RY*(1)C2 s(1.75%)p52.60(92.15%)d3.48(6.10%) 0.002666698 α 1.314068430
68 RY*(2)C2 s(0.08%)p99.99(95.52%)d53.72(4.40%) 0.002044466 α 1.022731733
69 RY*(3)C2 s(5.40%)p15.88(85.73%)d1.64(8.87%) 0.001379897 α 0.882832475
70 RY*(4)C2 s(0.48%)p0.25(0.12%)d99.99(99.40%) 0.000322278 α 1.936042250
71 RY*(5)C2 s(89.83%)p0.05(4.52%)d0.06(5.65%) 0.000246605 α 1.134584645
72 RY*(6)C2 s(0.28%)p15.65(4.38%)d99.99(95.34%) 0.000116798 α 2.381141833
73 RY*(7)C2 s(3.82%)p2.87(10.95%)d22.32(85.23%) 0.000066539 α 1.836491599
74 RY*(8)C2 s(30.03%)p0.11(3.44%)d2.22(66.53%) 0.000037282 α 2.990085665
75 RY*(9)C2 s(66.79%)p0.03(2.19%)d0.46(31.02%) 0.000020312 α 3.594213741
76 RY*(10)C2 s(1.56%)p0.72(1.12%)d62.44(97.32%) 0.000011278 α 2.307994015
77 RY*(1)C3 s(0.04%)p99.99(92.59%)d99.99(7.37%) 0.002442865 α 1.291353887
78 RY*(2)C3 s(0.14%)p99.99(97.26%)d18.00(2.59%) 0.001253744 α 0.780545549
79 RY*(3)C3 s(0.81%)p15.34(12.38%)d99.99(86.81%) 0.000312377 α 1.787902130
80 RY*(4)C3 s(1.98%)p39.51(78.31%)d9.95(19.71%) 0.000262312 α 0.880852553
81 RY*(5)C3 s(93.95%)p0.02(2.17%)d0.04(3.87%) 0.000128746 α 1.104444921
82 RY*(6)C3 s(2.99%)p0.76(2.27%)d31.68(94.74%) 0.000046197 α 2.374539308
83 RY*(7)C3 s(59.91%)p0.01(0.59%)d0.66(39.50%) 0.000022679 α 3.450428443
84 RY*(8)C3 s(0.34%)p21.37(7.25%)d99.99(92.41%) 0.000006023 α 1.768205731
85 RY*(9)C3 s(2.70%)p2.61(7.06%)d33.41(90.24%) 0.000010480 α 2.322049955
86 RY*(10)C3 s(37.18%)p0.01(0.24%)d1.68(62.59%) 0.000003627 α 2.924526830
87 RY*(1)C4 s(0.28%)p99.99(92.39%)d25.82(7.33%) 0.002426846 α 1.277465090
88 RY*(2)C4 s(0.23%)p99.99(98.28%)d6.40(1.49%) 0.001471176 α 0.717896357
89 RY*(3)C4 s(0.11%)p52.39(5.69%)d99.99(94.20%) 0.000330605 α 1.876398227
90 RY*(4)C4 s(0.65%)p99.99(83.06%)d25.20(16.30%) 0.000206397 α 0.807859182
91 RY*(5)C4 s(96.76%)p0.01(0.88%)d0.02(2.37%) 0.000128892 α 1.139199638
92 RY*(6)C4 s(0.06%)p24.09(1.52%)d99.99(98.42%) 0.000050782 α 2.371483772
93 RY*(7)C4 s(98.71%)p0.00(0.15%)d0.01(1.14%) 0.000014351 α 4.072759664
94 RY*(8)C4 s(1.26%)p7.99(10.08%)d70.22(88.65%) 0.000000529 α 1.760664142
95 RY*(9)C4 s(1.91%)p3.94(7.55%)d47.32(90.54%) 0.000008239 α 2.207087516
96 RY*(10)C4 s(0.06%)p9.90(0.55%)d99.99(99.40%) 0.000010400 α 2.270512784
97 RY*(1)C5 s(0.43%)p99.99(91.83%)d18.14(7.74%) 0.002350448 α 1.283006663
98 RY*(2)C5 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.001352264 α 0.713367128
99 RY*(3)C5 s(0.00%)p1.00(5.45%)d17.34(94.55%) 0.000306775 α 1.877920658
100 RY*(4)C5 s(0.04%)p99.99(84.76%)d99.99(15.20%) 0.000240295 α 0.793193476
101 RY*(5)C5 s(96.42%)p0.00(0.08%)d0.04(3.50%) 0.000109193 α 1.134045925
102 RY*(6)C5 s(0.00%)p1.00(1.56%)d63.18(98.44%) 0.000051030 α 2.371766513
103 RY*(7)C5 s(93.58%)p0.01(0.62%)d0.06(5.80%) 0.000014650 α 3.959533891
104 RY*(8)C5 s(6.49%)p1.16(7.51%)d13.24(85.99%) 0.000001341 α 1.971609709
105 RY*(9)C5 s(2.87%)p2.78(7.98%)d31.10(89.15%) 0.000007115 α 2.177256716
106 RY*(10)C5 s(0.21%)p9.02(1.86%)d99.99(97.94%) 0.000009473 α 2.203289426
107 RY*(1)C6 s(0.28%)p99.99(92.38%)d25.94(7.34%) 0.002421957 α 1.277724386
108 RY*(2)C6 s(0.21%)p99.99(98.30%)d7.04(1.49%) 0.001468027 α 0.717931337
109 RY*(3)C6 s(0.04%)p0.59(0.02%)d99.99(99.94%) 0.000322914 α 1.954283979
110 RY*(4)C6 s(0.41%)p99.99(89.02%)d25.87(10.58%) 0.000211027 α 0.728682522
111 RY*(5)C6 s(97.06%)p0.01(0.59%)d0.02(2.35%) 0.000127260 α 1.141898009
112 RY*(6)C6 s(0.07%)p22.95(1.51%)d99.99(98.42%) 0.000050796 α 2.371802426
113 RY*(7)C6 s(98.69%)p0.00(0.15%)d0.01(1.16%) 0.000014356 α 4.071667488
114 RY*(8)C6 s(1.26%)p7.97(10.07%)d70.18(88.67%) 0.000000591 α 1.759882814
115 RY*(9)C6 s(1.96%)p3.87(7.59%)d46.13(90.45%) 0.000008156 α 2.203748173
116 RY*(10)C6 s(0.06%)p9.16(0.52%)d99.99(99.43%) 0.000010485 α 2.273406427
117 RY*(1)C7 s(0.06%)p99.99(92.60%)d99.99(7.34%) 0.002464836 α 1.291497605
118 RY*(2)C7 s(0.11%)p99.99(97.29%)d24.70(2.61%) 0.001243332 α 0.779610340
119 RY*(3)C7 s(0.01%)p99.99(4.22%)d99.99(95.76%) 0.000309382 α 1.907341938
120 RY*(4)C7 s(2.88%)p29.68(85.38%)d4.08(11.74%) 0.000234921 α 0.770782973
121 RY*(5)C7 s(94.00%)p0.02(2.19%)d0.04(3.81%) 0.000130056 α 1.104199832
122 RY*(6)C7 s(3.06%)p0.75(2.28%)d30.96(94.66%) 0.000045594 α 2.380367485
123 RY*(7)C7 s(59.42%)p0.01(0.53%)d0.67(40.05%) 0.000022713 α 3.442058491
124 RY*(8)C7 s(0.32%)p25.89(8.31%)d99.99(91.36%) 0.000004771 α 1.762294705
125 RY*(9)C7 s(2.56%)p2.74(7.01%)d35.40(90.44%) 0.000010069 α 2.311978350
126 RY*(10)C7 s(37.63%)p0.01(0.32%)d1.65(62.06%) 0.000003826 α 2.931131826
127 RY*(1)H8 s(100.00%) 0.000531455 α 0.580396084
128 RY*(1)H9 s(100.00%) 0.000442816 α 0.569091800
129 RY*(1)H10 s(100.00%) 0.000420198 α 0.568747354
130 RY*(1)H11 s(100.00%) 0.000443505 α 0.569033971
131 RY*(1)H12 s(100.00%) 0.000537737 α 0.580612260
132 RY*(1)C13 s(0.06%)p99.99(88.26%)d99.99(11.68%) 0.001662661 α 1.028814366
133 RY*(2)C13 s(6.68%)p10.31(68.92%)d3.65(24.39%) 0.000966650 α 1.088373415
134 RY*(3)C13 s(8.99%)p4.42(39.76%)d5.70(51.25%) 0.000634496 α 1.494640928
135 RY*(4)C13 s(0.17%)p99.99(58.80%)d99.99(41.03%) 0.000454730 α 1.140078927
136 RY*(5)C13 s(62.83%)p0.14(8.81%)d0.45(28.36%) 0.000190297 α 1.498407641
137 RY*(6)C13 s(27.86%)p0.20(5.50%)d2.39(66.64%) 0.000044375 α 2.164843498
138 RY*(7)C13 s(1.86%)p9.06(16.88%)d43.59(81.25%) 0.000028572 α 1.858305250
139 RY*(8)C13 s(0.21%)p54.13(11.12%)d99.99(88.68%) 0.000002328 α 1.998964549
140 RY*(9)C13 s(6.60%)p0.03(0.20%)d14.11(93.20%) 0.000000887 α 2.188935887
141 RY*(10)C13 s(84.70%)p0.02(2.01%)d0.16(13.29%) 0.000001830 α 3.858913497
142 RY*(1)C14 s(1.27%)p72.15(91.96%)d5.30(6.76%) 0.001727198 α 0.648148726
143 RY*(2)C14 s(1.48%)p55.52(81.96%)d11.22(16.57%) 0.000864642 α 1.164723675
144 RY*(3)C14 s(20.82%)p3.76(78.26%)d0.04(0.92%) 0.000142337 α 0.685431882
145 RY*(4)C14 s(72.93%)p0.27(19.53%)d0.10(7.54%) 0.000076875 α 1.016955187
146 RY*(5)C14 s(97.70%)p0.02(1.97%)d0.00(0.33%) 0.000000091 α 3.976231649
147 RY*(6)C14 s(0.90%)p9.49(8.52%)d99.99(90.58%) 0.000000960 α 1.837467247
148 RY*(7)C14 s(2.63%)p5.08(13.33%)d32.01(84.05%) 0.000002421 α 1.860716456
149 RY*(8)C14 s(1.38%)p1.85(2.55%)d69.62(96.07%) 0.000003686 α 1.924436299
150 RY*(9)C14 s(0.14%)p9.47(1.30%)d99.99(98.57%) 0.000003402 α 2.104975340
151 RY*(10)C14 s(0.77%)p0.98(0.75%)d99.99(98.48%) 0.000004023 α 1.856680522
152 RY*(1)H15 s(100.00%) 0.000271263 α 0.608204119
153 RY*(1)H16 s(100.00%) 0.000380615 α 0.627905440
154 RY*(1)H17 s(100.00%) 0.001433516 α 0.673875510
155 RY*(1)H18 s(100.00%) 0.000865149 α 0.657341533
156 RY*(1)H19 s(100.00%) 0.001017238 α 0.666629401
157 RY*(1)H20 s(100.00%) 0.000802739 α 0.674873813
158 BD(1)C1(C2) 1s(27.67%)p2.61(72.28%)d0.00(0.05%) 0.493525434 β -0.078499774
159 BD(1)C2(C1) 2s(31.78%)p2.15(68.19%)d0.00(0.03%) 0.505262796 β -0.090433174
160 BD(1)C1(C13) 1s(26.56%)p2.76(73.40%)d0.00(0.04%) 0.493359475 β -0.096688505
161 BD(1)C13(C1) 13s(26.90%)p2.72(73.06%)d0.00(0.04%) 0.498856375 β -0.099418504
162 BD(1)C1(H19) 1s(22.97%)p3.35(76.97%)d0.00(0.06%) 0.617484590 β -0.123665657
163 BD(1)H19(C1) 19s(100.00%) 0.378750972 β 0.094883298
164 BD(1)C1(H20) 1s(22.80%)p3.38(77.14%)d0.00(0.06%) 0.615165137 β -0.123902606
165 BD(1)H20(C1) 20s(100.00%) 0.380930575 β 0.088811614
166 BD(1)C2(C3) 2s(34.05%)p1.94(65.92%)d0.00(0.04%) 0.506318558 β -0.052903853
167 BD(1)C3(C2) 3s(35.38%)p1.83(64.58%)d0.00(0.04%) 0.492785111 β -0.035867203
168 BD(1)C2(C7) 2s(34.14%)p1.93(65.82%)d0.00(0.04%) 0.506409129 β -0.052531904
169 BD(1)C7(C2) 7s(35.38%)p1.82(64.58%)d0.00(0.04%) 0.492700107 β -0.035449329
170 BD(2)C2(C7) 2s(0.01%)p99.99(99.95%)d3.47(0.04%) 0.492889026 β -0.086836754
171 BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.504022600 β -0.095449109
172 BD(1)C3(C4) 3s(35.47%)p1.82(64.49%)d0.00(0.04%) 0.500550292 β -0.045529803
173 BD(1)C4(C3) 4s(35.27%)p1.83(64.69%)d0.00(0.04%) 0.496699434 β -0.040745615
174 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.504270220 β -0.095712145
175 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.497927996 β -0.095246237
176 BD(1)C3(H12) 3s(29.11%)p2.43(70.84%)d0.00(0.05%) 0.613929481 β -0.129253057
177 BD(1)H12(C3) 12s(100.00%) 0.383772475 β 0.094946119
178 BD(1)C4(C5) 4s(35.23%)p1.84(64.73%)d0.00(0.04%) 0.499595555 β -0.045419140
179 BD(1)C5(C4) 5s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.498593768 β -0.043836629
180 BD(1)C4(H11) 4s(29.46%)p2.39(70.49%)d0.00(0.05%) 0.615488962 β -0.129786086
181 BD(1)H11(C4) 11s(100.00%) 0.382047367 β 0.099245549
182 BD(1)C5(C6) 5s(35.15%)p1.84(64.81%)d0.00(0.04%) 0.498636548 β -0.043776219
183 BD(1)C6(C5) 6s(35.24%)p1.84(64.73%)d0.00(0.04%) 0.499553830 β -0.045255453
184 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.503564022 β -0.095583769
185 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.497998013 β -0.095285414
186 BD(1)C5(H10) 5s(29.68%)p2.37(70.27%)d0.00(0.05%) 0.615512194 β -0.129579100
187 BD(1)H10(C5) 10s(100.00%) 0.382144644 β 0.100014008
188 BD(1)C6(C7) 6s(35.26%)p1.83(64.70%)d0.00(0.04%) 0.496839557 β -0.040826190
189 BD(1)C7(C6) 7s(35.45%)p1.82(64.51%)d0.00(0.04%) 0.500465463 β -0.045436318
190 BD(1)C6(H9) 6s(29.46%)p2.39(70.48%)d0.00(0.05%) 0.615495226 β -0.129691907
191 BD(1)H9(C6) 9s(100.00%) 0.382045234 β 0.099349125
192 BD(1)C7(H8) 7s(29.12%)p2.43(70.83%)d0.00(0.05%) 0.614186034 β -0.129059085
193 BD(1)H8(C7) 8s(100.00%) 0.383531775 β 0.095751183
194 BD(1)C13(C14) 13s(27.33%)p2.66(72.63%)d0.00(0.04%) 0.539728947 β -0.114777281
195 BD(1)C14(C13) 14s(36.00%)p1.78(63.97%)d0.00(0.03%) 0.458618504 β -0.036269554
196 BD(1)C13(H17) 13s(22.50%)p3.44(77.42%)d0.00(0.08%) 0.622609550 β -0.129375072
197 BD(1)H17(C13) 17s(100.00%) 0.350587982 β 0.099481001
198 BD(1)C13(H18) 13s(23.31%)p3.29(76.62%)d0.00(0.07%) 0.619892604 β -0.126009115
199 BD(1)H18(C13) 18s(100.00%) 0.372778528 β 0.097498182
200 BD(1)C14(H15) 14s(31.83%)p2.14(68.12%)d0.00(0.05%) 0.579602556 β -0.085922657
201 BD(1)H15(C14) 15s(100.00%) 0.418474711 β 0.076159430
202 BD(1)C14(H16) 14s(31.39%)p2.18(68.56%)d0.00(0.05%) 0.577712647 β -0.086915038
203 BD(1)H16(C14) 16s(100.00%) 0.421846971 β 0.071097703
204 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999630253 β -10.047452290
205 CR(1)C2 s(100.00%) 0.999511786 β -10.039109163
206 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999511120 β -10.033492001
207 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999550022 β -10.038517460
208 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999547817 β -10.037765691
209 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999550113 β -10.038429109
210 CR(1)C7 s(100.00%)p0.00(0.00%) 0.999511364 β -10.033380181
211 CR(1)C13 s(100.00%)p0.00(0.00%) 0.999664506 β -10.054898984
212 CR(1)C14 s(100.00%)p0.00(0.00%) 0.999728233 β -10.058046055
213 LP(1)C14 s(0.78%)p99.99(99.22%)d0.00(0.00%) 0.036732928 β 0.011300638
214 RY*(1)C1 s(0.00%)p1.00(95.09%)d0.05(4.91%) 0.002516561 β 1.046518998
215 RY*(2)C1 s(3.05%)p28.50(86.99%)d3.26(9.96%) 0.001193023 β 0.894507565
216 RY*(3)C1 s(52.62%)p0.20(10.28%)d0.71(37.10%) 0.000234649 β 1.418989643
217 RY*(4)C1 s(6.38%)p12.82(81.75%)d1.86(11.87%) 0.000157215 β 1.407917789
218 RY*(5)C1 s(0.94%)p3.69(3.48%)d99.99(95.57%) 0.000134082 β 1.502493582
219 RY*(6)C1 s(25.42%)p0.53(13.48%)d2.40(61.10%) 0.000086282 β 1.776514096
220 RY*(7)C1 s(13.29%)p0.22(2.87%)d6.31(83.84%) 0.000031548 β 2.268006874
221 RY*(8)C1 s(0.45%)p12.02(5.39%)d99.99(94.16%) 0.000002964 β 2.110827580
222 RY*(9)C1 s(0.21%)p0.58(0.12%)d99.99(99.67%) 0.000006096 β 2.027312537
223 RY*(10)C1 s(97.65%)p0.01(0.77%)d0.02(1.58%) 0.000004708 β 4.154192104
224 RY*(1)C2 s(1.75%)p52.60(92.15%)d3.48(6.10%) 0.002667337 β 1.314230413
225 RY*(2)C2 s(0.08%)p99.99(95.52%)d53.72(4.40%) 0.001988681 β 1.027757686
226 RY*(3)C2 s(5.40%)p15.88(85.73%)d1.64(8.87%) 0.001359254 β 0.881521547
227 RY*(4)C2 s(0.48%)p0.25(0.12%)d99.99(99.40%) 0.000322010 β 1.938344409
228 RY*(5)C2 s(89.83%)p0.05(4.52%)d0.06(5.65%) 0.000243788 β 1.136998195
229 RY*(6)C2 s(0.28%)p15.65(4.38%)d99.99(95.34%) 0.000114202 β 2.381793497
230 RY*(7)C2 s(3.82%)p2.87(10.95%)d22.32(85.23%) 0.000065315 β 1.838947918
231 RY*(8)C2 s(30.03%)p0.11(3.44%)d2.22(66.53%) 0.000037079 β 2.976893320
232 RY*(9)C2 s(66.79%)p0.03(2.19%)d0.46(31.02%) 0.000020464 β 3.600544978
233 RY*(10)C2 s(1.56%)p0.72(1.12%)d62.44(97.32%) 0.000011441 β 2.304166338
234 RY*(1)C3 s(0.04%)p99.99(92.59%)d99.99(7.37%) 0.002446170 β 1.291381581
235 RY*(2)C3 s(0.14%)p99.99(97.26%)d18.00(2.59%) 0.001245495 β 0.781818330
236 RY*(3)C3 s(0.81%)p15.34(12.38%)d99.99(86.81%) 0.000305599 β 1.943128096
237 RY*(4)C3 s(1.98%)p39.51(78.31%)d9.95(19.71%) 0.000230246 β 0.743310781
238 RY*(5)C3 s(93.95%)p0.02(2.17%)d0.04(3.87%) 0.000128405 β 1.100032021
239 RY*(6)C3 s(2.99%)p0.76(2.27%)d31.68(94.74%) 0.000045185 β 2.382102874
240 RY*(7)C3 s(59.91%)p0.01(0.59%)d0.66(39.50%) 0.000022665 β 3.438581605
241 RY*(8)C3 s(0.34%)p21.37(7.25%)d99.99(92.41%) 0.000004976 β 1.754089233
242 RY*(9)C3 s(2.70%)p2.61(7.06%)d33.41(90.24%) 0.000010304 β 2.324337840
243 RY*(10)C3 s(37.18%)p0.01(0.24%)d1.68(62.59%) 0.000003540 β 2.926319238
244 RY*(1)C4 s(0.28%)p99.99(92.39%)d25.82(7.33%) 0.002424809 β 1.277413452
245 RY*(2)C4 s(0.23%)p99.99(98.28%)d6.40(1.49%) 0.001471049 β 0.717896548
246 RY*(3)C4 s(0.11%)p52.39(5.69%)d99.99(94.20%) 0.000329032 β 1.888818150
247 RY*(4)C4 s(0.65%)p99.99(83.06%)d25.20(16.30%) 0.000203622 β 0.797316760
248 RY*(5)C4 s(96.76%)p0.01(0.88%)d0.02(2.37%) 0.000128312 β 1.141956034
249 RY*(6)C4 s(0.06%)p24.09(1.52%)d99.99(98.42%) 0.000050792 β 2.371665569
250 RY*(7)C4 s(98.71%)p0.00(0.15%)d0.01(1.14%) 0.000014344 β 4.068708991
251 RY*(8)C4 s(1.26%)p7.99(10.08%)d70.22(88.65%) 0.000000373 β 1.761431222
252 RY*(9)C4 s(1.91%)p3.94(7.55%)d47.32(90.54%) 0.000008192 β 2.206436510
253 RY*(10)C4 s(0.06%)p9.90(0.55%)d99.99(99.40%) 0.000010369 β 2.269982483
254 RY*(1)C5 s(0.43%)p99.99(91.83%)d18.14(7.74%) 0.002350106 β 1.283048556
255 RY*(2)C5 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.001352116 β 0.713375536
256 RY*(3)C5 s(0.00%)p1.00(5.45%)d17.34(94.55%) 0.000305213 β 1.890208615
257 RY*(4)C5 s(0.04%)p99.99(84.76%)d99.99(15.20%) 0.000239512 β 0.781161275
258 RY*(5)C5 s(96.42%)p0.00(0.08%)d0.04(3.50%) 0.000109161 β 1.134335631
259 RY*(6)C5 s(0.00%)p1.00(1.56%)d63.18(98.44%) 0.000051025 β 2.371764278
260 RY*(7)C5 s(93.58%)p0.01(0.62%)d0.06(5.80%) 0.000014647 β 3.958809533
261 RY*(8)C5 s(6.49%)p1.16(7.51%)d13.24(85.99%) 0.000001335 β 1.971896196
262 RY*(9)C5 s(2.87%)p2.78(7.98%)d31.10(89.15%) 0.000007113 β 2.177090444
263 RY*(10)C5 s(0.21%)p9.02(1.86%)d99.99(97.94%) 0.000009476 β 2.203403385
264 RY*(1)C6 s(0.28%)p99.99(92.38%)d25.94(7.34%) 0.002422190 β 1.277737125
265 RY*(2)C6 s(0.21%)p99.99(98.30%)d7.04(1.49%) 0.001468024 β 0.717944581
266 RY*(3)C6 s(0.04%)p0.59(0.02%)d99.99(99.94%) 0.000321854 β 1.954207697
267 RY*(4)C6 s(0.41%)p99.99(89.02%)d25.87(10.58%) 0.000208994 β 0.731225261
268 RY*(5)C6 s(97.06%)p0.01(0.59%)d0.02(2.35%) 0.000127160 β 1.141447090
269 RY*(6)C6 s(0.07%)p22.95(1.51%)d99.99(98.42%) 0.000050781 β 2.371774903
270 RY*(7)C6 s(98.69%)p0.00(0.15%)d0.01(1.16%) 0.000014402 β 4.103783712
271 RY*(8)C6 s(1.26%)p7.97(10.07%)d70.18(88.67%) 0.000010549 β 2.289684427
272 RY*(9)C6 s(1.96%)p3.87(7.59%)d46.13(90.45%) 0.000008161 β 2.203828370
273 RY*(10)C6 s(0.06%)p9.16(0.52%)d99.99(99.43%) 0.000000241 β 1.709582301
274 RY*(1)C7 s(0.06%)p99.99(92.60%)d99.99(7.34%) 0.002455307 β 1.291450021
275 RY*(2)C7 s(0.11%)p99.99(97.29%)d24.70(2.61%) 0.001242290 β 0.779679823
276 RY*(3)C7 s(0.01%)p99.99(4.22%)d99.99(95.76%) 0.000308817 β 1.901512877
277 RY*(4)C7 s(2.88%)p29.68(85.38%)d4.08(11.74%) 0.000234147 β 0.777060888
278 RY*(5)C7 s(94.00%)p0.02(2.19%)d0.04(3.81%) 0.000127233 β 1.109458171
279 RY*(6)C7 s(3.06%)p0.75(2.28%)d30.96(94.66%) 0.000045481 β 2.376066383
280 RY*(7)C7 s(59.42%)p0.01(0.53%)d0.67(40.05%) 0.000022740 β 3.436600506
281 RY*(8)C7 s(0.32%)p25.89(8.31%)d99.99(91.36%) 0.000004886 β 1.762851413
282 RY*(9)C7 s(2.56%)p2.74(7.01%)d35.40(90.44%) 0.000010105 β 2.312465621
283 RY*(10)C7 s(37.63%)p0.01(0.32%)d1.65(62.06%) 0.000003393 β 2.934147186
284 RY*(1)H8 s(100.00%) 0.000529749 β 0.580382601
285 RY*(1)H9 s(100.00%) 0.000442629 β 0.569093230
286 RY*(1)H10 s(100.00%) 0.000420017 β 0.568747742
287 RY*(1)H11 s(100.00%) 0.000442821 β 0.569034568
288 RY*(1)H12 s(100.00%) 0.000532228 β 0.580606315
289 RY*(1)C13 s(0.06%)p99.99(88.26%)d99.99(11.68%) 0.001478742 β 0.974432313
290 RY*(2)C13 s(6.68%)p10.31(68.92%)d3.65(24.39%) 0.000925414 β 0.874651958
291 RY*(3)C13 s(8.99%)p4.42(39.76%)d5.70(51.25%) 0.000488939 β 1.023723889
292 RY*(4)C13 s(0.17%)p99.99(58.80%)d99.99(41.03%) 0.000227049 β 1.334278415
293 RY*(5)C13 s(62.83%)p0.14(8.81%)d0.45(28.36%) 0.000043568 β 2.103062671
294 RY*(6)C13 s(27.86%)p0.20(5.50%)d2.39(66.64%) 0.000029644 β 1.858317121
295 RY*(7)C13 s(1.86%)p9.06(16.88%)d43.59(81.25%) 0.000003349 β 2.058989882
296 RY*(8)C13 s(0.21%)p54.13(11.12%)d99.99(88.68%) 0.000001451 β 1.997844929
297 RY*(9)C13 s(6.60%)p0.03(0.20%)d14.11(93.20%) 0.000003821 β 4.047966622
298 RY*(10)C13 s(84.70%)p0.02(2.01%)d0.16(13.29%) 0.000001726 β 2.052395460
299 RY*(1)C14 s(1.27%)p72.15(91.96%)d5.30(6.76%) 0.000862521 β 1.172555436
300 RY*(2)C14 s(1.48%)p55.52(81.96%)d11.22(16.57%) 0.000148429 β 0.654524500
301 RY*(3)C14 s(20.82%)p3.76(78.26%)d0.04(0.92%) 0.000073716 β 1.060907622
302 RY*(4)C14 s(72.93%)p0.27(19.53%)d0.10(7.54%) 0.000010928 β 0.713919863
303 RY*(5)C14 s(97.70%)p0.02(1.97%)d0.00(0.33%) 0.000000306 β 4.026274028
304 RY*(6)C14 s(0.90%)p9.49(8.52%)d99.99(90.58%) 0.000001045 β 1.892112358
305 RY*(7)C14 s(2.63%)p5.08(13.33%)d32.01(84.05%) 0.000002790 β 1.889923386
306 RY*(8)C14 s(1.38%)p1.85(2.55%)d69.62(96.07%) 0.000006501 β 2.006784312
307 RY*(9)C14 s(0.14%)p9.47(1.30%)d99.99(98.57%) 0.000005533 β 2.125701516
308 RY*(10)C14 s(0.77%)p0.98(0.75%)d99.99(98.48%) 0.000003140 β 1.898365513
309 RY*(1)H15 s(100.00%) 0.000276783 β 0.610144563
310 RY*(1)H16 s(100.00%) 0.000391104 β 0.629704604
311 RY*(1)H17 s(100.00%) 0.000536678 β 0.675889361
312 RY*(1)H18 s(100.00%) 0.000715053 β 0.658005668
313 RY*(1)H19 s(100.00%) 0.000704359 β 0.666131710
314 RY*(1)H20 s(100.00%) 0.000784208 β 0.675025466

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1325, 1326 0.988936210 α -0.605007078
2 BD(1)C1-C13 1327, 1328 0.987745799 α -0.576578245
3 BD(1)C1-H19 1329, 1330 0.990277420 α -0.484292894
4 BD(1)C1-H20 1331, 1332 0.989773322 α -0.485185867
5 BD(1)C2-C3 1333, 1334 0.987750428 α -0.676198104
6 BD(1)C2-C7 1335, 1336 0.987744189 α -0.676358793
7 BD(2)C2-C7 1337, 1338 0.824980407 α -0.232484846
8 BD(1)C3-C4 1339, 1340 0.989958238 α -0.679644987
9 BD(2)C3-C4 1341, 1342 0.836325279 α -0.236338844
10 BD(1)C3-H12 1343, 1344 0.991189012 α -0.509262287
11 BD(1)C4-C5 1345, 1346 0.990340343 α -0.679215816
12 BD(1)C4-H11 1347, 1348 0.991499315 α -0.511467230
13 BD(1)C5-C6 1349, 1350 0.990343845 α -0.679302811
14 BD(2)C5-C6 1351, 1352 0.833231739 α -0.235863024
15 BD(1)C5-H10 1353, 1354 0.991547657 α -0.511730285
16 BD(1)C6-C7 1355, 1356 0.989945525 α -0.679366785
17 BD(1)C6-H9 1357, 1358 0.991485682 α -0.511374522
18 BD(1)C7-H8 1359, 1360 0.991179247 α -0.508903505
19 BD(1)C13-C14 1361, 1362 0.995937696 α -0.628339945
20 BD(1)C13-H17 1363, 1364 0.993780297 α -0.485756879
21 BD(1)C13-H18 1365, 1366 0.991176835 α -0.486357803
22 BD(1)C14-H15 1367, 1368 0.995887192 α -0.524493274
23 BD(1)C14-H16 1369, 1370 0.996229093 α -0.523784908
24 CR(1)C1 1371 0.999635385 α -10.047940212
25 CR(1)C2 1372 0.999513043 α -10.039128007
26 CR(1)C3 1373 0.999511459 α -10.033510619
27 CR(1)C4 1374 0.999550177 α -10.038529570
28 CR(1)C5 1375 0.999547828 α -10.037767910
29 CR(1)C6 1376 0.999550122 α -10.038434223
30 CR(1)C7 1377 0.999511398 α -10.033379537
31 CR(1)C13 1378 0.999661939 α -10.054089370
32 CR(1)C14 1379 0.999737615 α -10.070489750
33 LP(1)C14 1380 0.970507991 α -0.204400647
34 RY*(1)C1 1381 0.002472468 α 1.048606314
35 RY*(2)C1 1382 0.001308016 α 0.838471821
36 RY*(3)C1 1383 0.000272172 α 1.583293612
37 RY*(4)C1 1384 0.000190896 α 0.878592726
38 RY*(5)C1 1385 0.000143807 α 1.943742101
39 RY*(6)C1 1386 0.000097025 α 1.797013657
40 RY*(7)C1 1387 0.000036773 α 2.203375799
41 RY*(8)C1 1388 0.000007845 α 2.093627154
42 RY*(9)C1 1389 0.000006424 α 2.018073242
43 RY*(10)C1 1390 0.000005212 α 4.194041867
44 RY*(1)C2 1391 0.002666698 α 1.314068430
45 RY*(2)C2 1392 0.002044466 α 1.022731733
46 RY*(3)C2 1393 0.001379897 α 0.882832475
47 RY*(4)C2 1394 0.000322278 α 1.936042250
48 RY*(5)C2 1395 0.000246605 α 1.134584645
49 RY*(6)C2 1396 0.000116798 α 2.381141833
50 RY*(7)C2 1397 0.000066539 α 1.836491599
51 RY*(8)C2 1398 0.000037282 α 2.990085665
52 RY*(9)C2 1399 0.000020312 α 3.594213741
53 RY*(10)C2 1400 0.000011278 α 2.307994015
54 RY*(1)C3 1401 0.002442865 α 1.291353887
55 RY*(2)C3 1402 0.001253744 α 0.780545549
56 RY*(3)C3 1403 0.000312377 α 1.787902130
57 RY*(4)C3 1404 0.000262312 α 0.880852553
58 RY*(5)C3 1405 0.000128746 α 1.104444921
59 RY*(6)C3 1406 0.000046197 α 2.374539308
60 RY*(7)C3 1407 0.000022679 α 3.450428443
61 RY*(8)C3 1408 0.000006023 α 1.768205731
62 RY*(9)C3 1409 0.000010480 α 2.322049955
63 RY*(10)C3 1410 0.000003627 α 2.924526830
64 RY*(1)C4 1411 0.002426846 α 1.277465090
65 RY*(2)C4 1412 0.001471176 α 0.717896357
66 RY*(3)C4 1413 0.000330605 α 1.876398227
67 RY*(4)C4 1414 0.000206397 α 0.807859182
68 RY*(5)C4 1415 0.000128892 α 1.139199638
69 RY*(6)C4 1416 0.000050782 α 2.371483772
70 RY*(7)C4 1417 0.000014351 α 4.072759664
71 RY*(8)C4 1418 0.000000529 α 1.760664142
72 RY*(9)C4 1419 0.000008239 α 2.207087516
73 RY*(10)C4 1420 0.000010400 α 2.270512784
74 RY*(1)C5 1421 0.002350448 α 1.283006663
75 RY*(2)C5 1422 0.001352264 α 0.713367128
76 RY*(3)C5 1423 0.000306775 α 1.877920658
77 RY*(4)C5 1424 0.000240295 α 0.793193476
78 RY*(5)C5 1425 0.000109193 α 1.134045925
79 RY*(6)C5 1426 0.000051030 α 2.371766513
80 RY*(7)C5 1427 0.000014650 α 3.959533891
81 RY*(8)C5 1428 0.000001341 α 1.971609709
82 RY*(9)C5 1429 0.000007115 α 2.177256716
83 RY*(10)C5 1430 0.000009473 α 2.203289426
84 RY*(1)C6 1431 0.002421957 α 1.277724386
85 RY*(2)C6 1432 0.001468027 α 0.717931337
86 RY*(3)C6 1433 0.000322914 α 1.954283979
87 RY*(4)C6 1434 0.000211027 α 0.728682522
88 RY*(5)C6 1435 0.000127260 α 1.141898009
89 RY*(6)C6 1436 0.000050796 α 2.371802426
90 RY*(7)C6 1437 0.000014356 α 4.071667488
91 RY*(8)C6 1438 0.000000591 α 1.759882814
92 RY*(9)C6 1439 0.000008156 α 2.203748173
93 RY*(10)C6 1440 0.000010485 α 2.273406427
94 RY*(1)C7 1441 0.002464836 α 1.291497605
95 RY*(2)C7 1442 0.001243332 α 0.779610340
96 RY*(3)C7 1443 0.000309382 α 1.907341938
97 RY*(4)C7 1444 0.000234921 α 0.770782973
98 RY*(5)C7 1445 0.000130056 α 1.104199832
99 RY*(6)C7 1446 0.000045594 α 2.380367485
100 RY*(7)C7 1447 0.000022713 α 3.442058491
101 RY*(8)C7 1448 0.000004771 α 1.762294705
102 RY*(9)C7 1449 0.000010069 α 2.311978350
103 RY*(10)C7 1450 0.000003826 α 2.931131826
104 RY*(1)H8 1451 0.000531455 α 0.580396084
105 RY*(1)H9 1452 0.000442816 α 0.569091800
106 RY*(1)H10 1453 0.000420198 α 0.568747354
107 RY*(1)H11 1454 0.000443505 α 0.569033971
108 RY*(1)H12 1455 0.000537737 α 0.580612260
109 RY*(1)C13 1456 0.001662661 α 1.028814366
110 RY*(2)C13 1457 0.000966650 α 1.088373415
111 RY*(3)C13 1458 0.000634496 α 1.494640928
112 RY*(4)C13 1459 0.000454730 α 1.140078927
113 RY*(5)C13 1460 0.000190297 α 1.498407641
114 RY*(6)C13 1461 0.000044375 α 2.164843498
115 RY*(7)C13 1462 0.000028572 α 1.858305250
116 RY*(8)C13 1463 0.000002328 α 1.998964549
117 RY*(9)C13 1464 0.000000887 α 2.188935887
118 RY*(10)C13 1465 0.000001830 α 3.858913497
119 RY*(1)C14 1466 0.001727198 α 0.648148726
120 RY*(2)C14 1467 0.000864642 α 1.164723675
121 RY*(3)C14 1468 0.000142337 α 0.685431882
122 RY*(4)C14 1469 0.000076875 α 1.016955187
123 RY*(5)C14 1470 0.000000091 α 3.976231649
124 RY*(6)C14 1471 0.000000960 α 1.837467247
125 RY*(7)C14 1472 0.000002421 α 1.860716456
126 RY*(8)C14 1473 0.000003686 α 1.924436299
127 RY*(9)C14 1474 0.000003402 α 2.104975340
128 RY*(10)C14 1475 0.000004023 α 1.856680522
129 RY*(1)H15 1476 0.000271263 α 0.608204119
130 RY*(1)H16 1477 0.000380615 α 0.627905440
131 RY*(1)H17 1478 0.001433516 α 0.673875510
132 RY*(1)H18 1479 0.000865149 α 0.657341533
133 RY*(1)H19 1480 0.001017238 α 0.666629401
134 RY*(1)H20 1481 0.000802739 α 0.674873813
135 BD*(1)C1-C2 0.010603623 α 0.435594425
136 BD*(1)C1-C13 0.012786731 α 0.377925903
137 BD*(1)C1-H19 0.006782425 α 0.455378369
138 BD*(1)C1-H20 0.006705178 α 0.449607078
139 BD*(1)C2-C3 0.011515693 α 0.587364502
140 BD*(1)C2-C7 0.011377533 α 0.588349072
141 BD*(2)C2-C7 0.171835171 α 0.050149402
142 BD*(1)C3-C4 0.007418843 α 0.593321539
143 BD*(2)C3-C4 0.166745947 α 0.045229846
144 BD*(1)C3-H12 0.006536387 α 0.474943859
145 BD*(1)C4-C5 0.007850397 α 0.589902866
146 BD*(1)C4-H11 0.006062221 α 0.480894070
147 BD*(1)C5-C6 0.007847550 α 0.590262805
148 BD*(2)C5-C6 0.168947705 α 0.044875636
149 BD*(1)C5-H10 0.006112593 α 0.482155094
150 BD*(1)C6-C7 0.007361750 α 0.593049900
151 BD*(1)C6-H9 0.006054391 α 0.481016671
152 BD*(1)C7-H8 0.006558941 α 0.475602160
153 BD*(1)C13-C14 0.003227855 α 0.438785012
154 BD*(1)C13-H17 0.020984317 α 0.432655684
155 BD*(1)C13-H18 0.009327746 α 0.453560657
156 BD*(1)C14-H15 0.001976386 α 0.483351990
157 BD*(1)C14-H16 0.003292472 α 0.476516131
158 BD(1)C1-C2 1482, 1483 0.988688893 β -0.605057168
159 BD(1)C1-C13 1484, 1485 0.983647212 β -0.573622635
160 BD(1)C1-H19 1486, 1487 0.990482399 β -0.484550410
161 BD(1)C1-H20 1488, 1489 0.989923523 β -0.484948632
162 BD(1)C2-C3 1490, 1491 0.987648390 β -0.676135776
163 BD(1)C2-C7 1492, 1493 0.987739432 β -0.676349254
164 BD(2)C2-C7 1494, 1495 0.825343681 β -0.232496501
165 BD(1)C3-C4 1496, 1497 0.989894791 β -0.679631465
166 BD(2)C3-C4 1498, 1499 0.836475159 β -0.236306576
167 BD(1)C3-H12 1500, 1501 0.991153355 β -0.509207741
168 BD(1)C4-C5 1502, 1503 0.990338334 β -0.679187628
169 BD(1)C4-H11 1504, 1505 0.991480966 β -0.511454524
170 BD(1)C5-C6 1506, 1507 0.990344075 β -0.679303263
171 BD(2)C5-C6 1508, 1509 0.833397979 β -0.235839595
172 BD(1)C5-H10 1510, 1511 0.991544462 β -0.511724282
173 BD(1)C6-C7 1512, 1513 0.989933888 β -0.679334761
174 BD(1)C6-H9 1514, 1515 0.991485729 β -0.511365301
175 BD(1)C7-H8 1516, 1517 0.991175445 β -0.508907514
176 BD(1)C13-C14 1518, 1519 0.995381845 β -0.611336921
177 BD(1)C13-H17 1520, 1521 0.969102404 β -0.475328951
178 BD(1)C13-H18 1522, 1523 0.986517243 β -0.484014449
179 BD(1)C14-H15 1524, 1525 0.996125662 β -0.506217960
180 BD(1)C14-H16 1526, 1527 0.996432806 β -0.505609552
181 CR(1)C1 1528 0.999630253 β -10.047452290
182 CR(1)C2 1529 0.999511786 β -10.039109163
183 CR(1)C3 1530 0.999511120 β -10.033492001
184 CR(1)C4 1531 0.999550022 β -10.038517460
185 CR(1)C5 1532 0.999547817 β -10.037765691
186 CR(1)C6 1533 0.999550113 β -10.038429109
187 CR(1)C7 1534 0.999511364 β -10.033380181
188 CR(1)C13 1535 0.999664506 β -10.054898984
189 CR(1)C14 1536 0.999728233 β -10.058046055
190 LP(1)C14 1537 0.036732928 β 0.011300638
191 RY*(1)C1 1538 0.002516561 β 1.046518998
192 RY*(2)C1 1539 0.001193023 β 0.894507565
193 RY*(3)C1 1540 0.000234649 β 1.418989643
194 RY*(4)C1 1541 0.000157215 β 1.407917789
195 RY*(5)C1 1542 0.000134082 β 1.502493582
196 RY*(6)C1 1543 0.000086282 β 1.776514096
197 RY*(7)C1 1544 0.000031548 β 2.268006874
198 RY*(8)C1 1545 0.000002964 β 2.110827580
199 RY*(9)C1 1546 0.000006096 β 2.027312537
200 RY*(10)C1 1547 0.000004708 β 4.154192104
201 RY*(1)C2 1548 0.002667337 β 1.314230413
202 RY*(2)C2 1549 0.001988681 β 1.027757686
203 RY*(3)C2 1550 0.001359254 β 0.881521547
204 RY*(4)C2 1551 0.000322010 β 1.938344409
205 RY*(5)C2 1552 0.000243788 β 1.136998195
206 RY*(6)C2 1553 0.000114202 β 2.381793497
207 RY*(7)C2 1554 0.000065315 β 1.838947918
208 RY*(8)C2 1555 0.000037079 β 2.976893320
209 RY*(9)C2 1556 0.000020464 β 3.600544978
210 RY*(10)C2 1557 0.000011441 β 2.304166338
211 RY*(1)C3 1558 0.002446170 β 1.291381581
212 RY*(2)C3 1559 0.001245495 β 0.781818330
213 RY*(3)C3 1560 0.000305599 β 1.943128096
214 RY*(4)C3 1561 0.000230246 β 0.743310781
215 RY*(5)C3 1562 0.000128405 β 1.100032021
216 RY*(6)C3 1563 0.000045185 β 2.382102874
217 RY*(7)C3 1564 0.000022665 β 3.438581605
218 RY*(8)C3 1565 0.000004976 β 1.754089233
219 RY*(9)C3 1566 0.000010304 β 2.324337840
220 RY*(10)C3 1567 0.000003540 β 2.926319238
221 RY*(1)C4 1568 0.002424809 β 1.277413452
222 RY*(2)C4 1569 0.001471049 β 0.717896548
223 RY*(3)C4 1570 0.000329032 β 1.888818150
224 RY*(4)C4 1571 0.000203622 β 0.797316760
225 RY*(5)C4 1572 0.000128312 β 1.141956034
226 RY*(6)C4 1573 0.000050792 β 2.371665569
227 RY*(7)C4 1574 0.000014344 β 4.068708991
228 RY*(8)C4 1575 0.000000373 β 1.761431222
229 RY*(9)C4 1576 0.000008192 β 2.206436510
230 RY*(10)C4 1577 0.000010369 β 2.269982483
231 RY*(1)C5 1578 0.002350106 β 1.283048556
232 RY*(2)C5 1579 0.001352116 β 0.713375536
233 RY*(3)C5 1580 0.000305213 β 1.890208615
234 RY*(4)C5 1581 0.000239512 β 0.781161275
235 RY*(5)C5 1582 0.000109161 β 1.134335631
236 RY*(6)C5 1583 0.000051025 β 2.371764278
237 RY*(7)C5 1584 0.000014647 β 3.958809533
238 RY*(8)C5 1585 0.000001335 β 1.971896196
239 RY*(9)C5 1586 0.000007113 β 2.177090444
240 RY*(10)C5 1587 0.000009476 β 2.203403385
241 RY*(1)C6 1588 0.002422190 β 1.277737125
242 RY*(2)C6 1589 0.001468024 β 0.717944581
243 RY*(3)C6 1590 0.000321854 β 1.954207697
244 RY*(4)C6 1591 0.000208994 β 0.731225261
245 RY*(5)C6 1592 0.000127160 β 1.141447090
246 RY*(6)C6 1593 0.000050781 β 2.371774903
247 RY*(7)C6 1594 0.000014402 β 4.103783712
248 RY*(8)C6 1595 0.000010549 β 2.289684427
249 RY*(9)C6 1596 0.000008161 β 2.203828370
250 RY*(10)C6 1597 0.000000241 β 1.709582301
251 RY*(1)C7 1598 0.002455307 β 1.291450021
252 RY*(2)C7 1599 0.001242290 β 0.779679823
253 RY*(3)C7 1600 0.000308817 β 1.901512877
254 RY*(4)C7 1601 0.000234147 β 0.777060888
255 RY*(5)C7 1602 0.000127233 β 1.109458171
256 RY*(6)C7 1603 0.000045481 β 2.376066383
257 RY*(7)C7 1604 0.000022740 β 3.436600506
258 RY*(8)C7 1605 0.000004886 β 1.762851413
259 RY*(9)C7 1606 0.000010105 β 2.312465621
260 RY*(10)C7 1607 0.000003393 β 2.934147186
261 RY*(1)H8 1608 0.000529749 β 0.580382601
262 RY*(1)H9 1609 0.000442629 β 0.569093230
263 RY*(1)H10 1610 0.000420017 β 0.568747742
264 RY*(1)H11 1611 0.000442821 β 0.569034568
265 RY*(1)H12 1612 0.000532228 β 0.580606315
266 RY*(1)C13 1613 0.001478742 β 0.974432313
267 RY*(2)C13 1614 0.000925414 β 0.874651958
268 RY*(3)C13 1615 0.000488939 β 1.023723889
269 RY*(4)C13 1616 0.000227049 β 1.334278415
270 RY*(5)C13 1617 0.000043568 β 2.103062671
271 RY*(6)C13 1618 0.000029644 β 1.858317121
272 RY*(7)C13 1619 0.000003349 β 2.058989882
273 RY*(8)C13 1620 0.000001451 β 1.997844929
274 RY*(9)C13 1621 0.000003821 β 4.047966622
275 RY*(10)C13 1622 0.000001726 β 2.052395460
276 RY*(1)C14 1623 0.000862521 β 1.172555436
277 RY*(2)C14 1624 0.000148429 β 0.654524500
278 RY*(3)C14 1625 0.000073716 β 1.060907622
279 RY*(4)C14 1626 0.000010928 β 0.713919863
280 RY*(5)C14 1627 0.000000306 β 4.026274028
281 RY*(6)C14 1628 0.000001045 β 1.892112358
282 RY*(7)C14 1629 0.000002790 β 1.889923386
283 RY*(8)C14 1630 0.000006501 β 2.006784312
284 RY*(9)C14 1631 0.000005533 β 2.125701516
285 RY*(10)C14 1632 0.000003140 β 1.898365513
286 RY*(1)H15 1633 0.000276783 β 0.610144563
287 RY*(1)H16 1634 0.000391104 β 0.629704604
288 RY*(1)H17 1635 0.000536678 β 0.675889361
289 RY*(1)H18 1636 0.000715053 β 0.658005668
290 RY*(1)H19 1637 0.000704359 β 0.666131710
291 RY*(1)H20 1638 0.000784208 β 0.675025466
292 BD*(1)C1-C2 0.010099337 β 0.436124220
293 BD*(1)C1-C13 0.008568637 β 0.377515626
294 BD*(1)C1-H19 0.005753163 β 0.455768051
295 BD*(1)C1-H20 0.006172190 β 0.449857640
296 BD*(1)C2-C3 0.011455278 β 0.587364720
297 BD*(1)C2-C7 0.011369804 β 0.588368021
298 BD*(2)C2-C7 0.171567945 β 0.050210638
299 BD*(1)C3-C4 0.007354934 β 0.593356047
300 BD*(2)C3-C4 0.165723058 β 0.045348195
301 BD*(1)C3-H12 0.006548600 β 0.474900804
302 BD*(1)C4-C5 0.007850988 β 0.589931859
303 BD*(1)C4-H11 0.006055363 β 0.480913987
304 BD*(1)C5-C6 0.007846303 β 0.590271591
305 BD*(2)C5-C6 0.168164056 β 0.044970412
306 BD*(1)C5-H10 0.006112376 β 0.482159190
307 BD*(1)C6-C7 0.007371131 β 0.593072253
308 BD*(1)C6-H9 0.006054732 β 0.481022519
309 BD*(1)C7-H8 0.006542364 β 0.475599612
310 BD*(1)C13-C14 0.002965605 β 0.460290087
311 BD*(1)C13-H17 0.004095128 β 0.445434880
312 BD*(1)C13-H18 0.006153889 β 0.455503515
313 BD*(1)C14-H15 0.001951604 β 0.496454732
314 BD*(1)C14-H16 0.003126813 β 0.489792217

Quote

WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT.