WebMO Job Summary

199617: C6H7NBr(+1) para-bromoarenium cation aniline, 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 C6H7BrN(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2861.57072632 Hartree
Dipole Moment 8.9117 Debye
Server class (200670)
CPU time 133.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.7777015 0.12601055828
b 0.7308470 0.02437843183
c 0.6747917 0.02250862829

Partial Charges

Atom Symbol Charge
1 C -0.055961  
2 C -0.084096  
3 C -0.297689  
4 C 0.761897  
5 C -0.297689  
6 C -0.084096  
7 H 0.164450  
8 H 0.133662  
9 N -0.406156  
10 H 0.293704  
11 H 0.293704  
12 H 0.133662  
13 H 0.164450  
14 H 0.195886  
15 Br 0.084273  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.96733
2 - 2 - -62.62128
3 - 2 - -56.4418
4 - 2 - -56.43691
5 - 2 - -56.4368
6 - 2 - -14.56465
7 - 2 - -10.4597
8 - 2 - -10.41339
9 - 2 - -10.38876
10 - 2 - -10.38876
11 - 2 - -10.37372
12 - 2 - -10.37372
13 - 2 - -8.83945
14 - 2 - -6.67246
15 - 2 - -6.65698
16 - 2 - -6.65656
17 - 2 - -2.78219
18 - 2 - -2.77801
19 - 2 - -2.77767
20 - 2 - -2.76539
21 - 2 - -2.76538
22 - 2 - -1.16827
23 - 2 - -1.05565
24 - 2 - -0.96695
25 - 2 - -0.96307
26 - 2 - -0.89264
27 - 2 - -0.82506
28 - 2 - -0.82168
29 - 2 - -0.74555
30 - 2 - -0.73734
31 - 2 - -0.69257
32 - 2 - -0.6441
33 - 2 - -0.63089
34 - 2 - -0.63079
35 - 2 - -0.61798
36 - 2 - -0.59167
37 - 2 - -0.55417
38 - 2 - -0.5407
39 - 2 - -0.47553
40 - 2 - -0.46715
41 - 2 - -0.4332
42 - 2 - -0.43165
43 - 0 - -0.28632
44 - 0 - -0.19906
45 - 0 - -0.17589
46 - 0 - -0.15038
47 - 0 - -0.12541
48 - 0 - -0.12135
49 - 0 - -0.09938
50 - 0 - -0.09158
51 - 0 - -0.08558
52 - 0 - -0.08399
53 - 0 - -0.07591
54 - 0 - -0.06156
55 - 0 - -0.05884
56 - 0 - -0.04922
57 - 0 - -0.04914
58 - 0 - -0.0305
59 - 0 - -0.02615
60 - 0 - -0.02037
61 - 0 - -0.01565
62 - 0 - -0.01163
63 - 0 - -0.00344
64 - 0 - -0.00243
65 - 0 - 0.0084
66 - 0 - 0.01142
67 - 0 - 0.01788
68 - 0 - 0.02835
69 - 0 - 0.02967
70 - 0 - 0.03792
71 - 0 - 0.0497
72 - 0 - 0.0517
73 - 0 - 0.05855
74 - 0 - 0.05968
75 - 0 - 0.0669
76 - 0 - 0.07254
77 - 0 - 0.0869
78 - 0 - 0.08765
79 - 0 - 0.08991
80 - 0 - 0.09858
81 - 0 - 0.10539
82 - 0 - 0.10961
83 - 0 - 0.1131
84 - 0 - 0.1264
85 - 0 - 0.13755
86 - 0 - 0.16065
87 - 0 - 0.16736
88 - 0 - 0.16842
89 - 0 - 0.18211
90 - 0 - 0.19679
91 - 0 - 0.21042
92 - 0 - 0.22219
93 - 0 - 0.23729
94 - 0 - 0.24859
95 - 0 - 0.26824
96 - 0 - 0.28247
97 - 0 - 0.28518
98 - 0 - 0.29126
99 - 0 - 0.31465
100 - 0 - 0.32535
101 - 0 - 0.33697
102 - 0 - 0.33867
103 - 0 - 0.34811
104 - 0 - 0.3545
105 - 0 - 0.35678
106 - 0 - 0.37799
107 - 0 - 0.38771
108 - 0 - 0.38906
109 - 0 - 0.42189
110 - 0 - 0.43195
111 - 0 - 0.4409
112 - 0 - 0.45782
113 - 0 - 0.46511
114 - 0 - 0.47784
115 - 0 - 0.47937
116 - 0 - 0.49324
117 - 0 - 0.49622
118 - 0 - 0.51274
119 - 0 - 0.51701
120 - 0 - 0.52478
121 - 0 - 0.55386
122 - 0 - 0.55968
123 - 0 - 0.56089
124 - 0 - 0.58051
125 - 0 - 0.58656
126 - 0 - 0.59551
127 - 0 - 0.6125
128 - 0 - 0.62019
129 - 0 - 0.62259
130 - 0 - 0.64197
131 - 0 - 0.65569
132 - 0 - 0.66103
133 - 0 - 0.66668
134 - 0 - 0.67508
135 - 0 - 0.68467
136 - 0 - 0.68837
137 - 0 - 0.75055
138 - 0 - 0.75641
139 - 0 - 0.80317
140 - 0 - 0.84274
141 - 0 - 0.88905
142 - 0 - 0.91524
143 - 0 - 0.92739
144 - 0 - 0.93488
145 - 0 - 0.97611
146 - 0 - 0.98427
147 - 0 - 1.01479
148 - 0 - 1.03779
149 - 0 - 1.06708
150 - 0 - 1.07866
151 - 0 - 1.08663
152 - 0 - 1.11625
153 - 0 - 1.11982
154 - 0 - 1.13497
155 - 0 - 1.14772
156 - 0 - 1.15733
157 - 0 - 1.15986
158 - 0 - 1.2384
159 - 0 - 1.23847
160 - 0 - 1.27596
161 - 0 - 1.28876
162 - 0 - 1.34073
163 - 0 - 1.3471
164 - 0 - 1.36761
165 - 0 - 1.3714
166 - 0 - 1.41694
167 - 0 - 1.47213
168 - 0 - 1.53652
169 - 0 - 1.54694
170 - 0 - 1.57124
171 - 0 - 1.58312
172 - 0 - 1.62649
173 - 0 - 1.65547
174 - 0 - 1.68851
175 - 0 - 1.7141
176 - 0 - 1.72712
177 - 0 - 1.73864
178 - 0 - 1.7525
179 - 0 - 1.75441
180 - 0 - 1.78351
181 - 0 - 1.82133
182 - 0 - 1.85771
183 - 0 - 1.86764
184 - 0 - 1.9027
185 - 0 - 1.93347
186 - 0 - 1.97208
187 - 0 - 1.99219
188 - 0 - 2.00966
189 - 0 - 2.03979
190 - 0 - 2.09548
191 - 0 - 2.14504
192 - 0 - 2.17501
193 - 0 - 2.18587
194 - 0 - 2.30215
195 - 0 - 2.30987
196 - 0 - 2.42858
197 - 0 - 2.43857
198 - 0 - 2.44669
199 - 0 - 2.45692
200 - 0 - 2.56171
201 - 0 - 2.56983
202 - 0 - 2.59092
203 - 0 - 2.5942
204 - 0 - 2.62384
205 - 0 - 2.64937
206 - 0 - 2.6764
207 - 0 - 2.6921
208 - 0 - 2.71546
209 - 0 - 2.73936
210 - 0 - 2.78458
211 - 0 - 2.78492
212 - 0 - 2.83667
213 - 0 - 2.90155
214 - 0 - 2.91158
215 - 0 - 2.96746
216 - 0 - 2.97048
217 - 0 - 3.00214
218 - 0 - 3.0375
219 - 0 - 3.09266
220 - 0 - 3.10253
221 - 0 - 3.12351
222 - 0 - 3.16141
223 - 0 - 3.18278
224 - 0 - 3.22354
225 - 0 - 3.226
226 - 0 - 3.23931
227 - 0 - 3.29686
228 - 0 - 3.30209
229 - 0 - 3.33615
230 - 0 - 3.34007
231 - 0 - 3.36979
232 - 0 - 3.38906
233 - 0 - 3.41722
234 - 0 - 3.42695
235 - 0 - 3.42698
236 - 0 - 3.4486
237 - 0 - 3.50963
238 - 0 - 3.51098
239 - 0 - 3.54529
240 - 0 - 3.56168
241 - 0 - 3.59459
242 - 0 - 3.59672
243 - 0 - 3.63068
244 - 0 - 3.67407
245 - 0 - 3.69278
246 - 0 - 3.71281
247 - 0 - 3.75098
248 - 0 - 3.76385
249 - 0 - 3.78959
250 - 0 - 3.84011
251 - 0 - 4.06291
252 - 0 - 4.31244
253 - 0 - 4.3169
254 - 0 - 4.47165
255 - 0 - 4.59297
256 - 0 - 4.62359
257 - 0 - 4.72451
258 - 0 - 4.7302
259 - 0 - 4.8225
260 - 0 - 4.96065
261 - 0 - 4.99748
262 - 0 - 5.23894
263 - 0 - 5.39753
264 - 0 - 6.08063
265 - 0 - 6.08275
266 - 0 - 6.16947
267 - 0 - 6.17815
268 - 0 - 6.23219
269 - 0 - 6.73206
270 - 0 - 7.43123
271 - 0 - 7.45126
272 - 0 - 7.60258
273 - 0 - 23.51476
274 - 0 - 23.70587
275 - 0 - 23.73933
276 - 0 - 23.80438
277 - 0 - 23.90347
278 - 0 - 24.07689
279 - 0 - 35.49309
280 - 0 - 47.93455
281 - 0 - 289.6352
282 - 0 - 289.65466
283 - 0 - 289.83589102
284 - 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 -0.34439  
2 C -0.03744  
3 C -0.26143  
4 C 0.33889  
5 C -0.26143  
6 C -0.03744  
7 H 0.24634  
8 H 0.24079  
9 N -0.62926  
10 H 0.42263  
11 H 0.42263  
12 H 0.24079  
13 H 0.24634  
14 H 0.28605  
15 Br 0.12693  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998983525 - -10.281387364
2 C1 Val(2S) 1.042895952 - -0.470948706
3 C1 Ryd(4S) 0.002107441 - 0.932429269
4 C1 Ryd(3S) 0.000918409 - 0.625981235
5 C1 Ryd(5S) 0.000006988 - 23.168696108
6 C1 Val(2p) 1.072446367 - -0.347353400
7 C1 Ryd(4p) 0.001857226 - 0.505984481
8 C1 Ryd(3p) 0.000511027 - 0.378336048
9 C1 Ryd(5p) 0.000072976 - 2.647441751
10 C1 Val(2p) 1.127469964 - -0.324418044
11 C1 Ryd(4p) 0.006364267 - 0.494538721
12 C1 Ryd(3p) 0.000452712 - 0.380034509
13 C1 Ryd(5p) 0.000099034 - 3.093274972
14 C1 Val(2p) 1.071138232 - -0.299533106
15 C1 Ryd(4p) 0.005911589 - 0.464025651
16 C1 Ryd(3p) 0.000243397 - 0.365934727
17 C1 Ryd(5p) 0.000135083 - 3.266392404
18 C1 Ryd(3d) 0.003237719 - 0.971294673
19 C1 Ryd(4d) 0.000153363 - 3.387572866
20 C1 Ryd(3d) 0.001686930 - 0.826441154
21 C1 Ryd(4d) 0.000111569 - 3.100694077
22 C1 Ryd(3d) 0.001849151 - 1.342852754
23 C1 Ryd(4d) 0.000216747 - 3.484828740
24 C1 Ryd(3d) 0.003133076 - 1.014074947
25 C1 Ryd(4d) 0.000185074 - 3.331326038
26 C1 Ryd(3d) 0.001731829 - 1.397467948
27 C1 Ryd(4d) 0.000474327 - 3.418434933
28 C2 Cor(1S) 1.999094214 - -10.239320815
29 C2 Val(2S) 0.964978122 - -0.379821607
30 C2 Ryd(3S) 0.001329108 - 0.957356991
31 C2 Ryd(4S) 0.000197116 - 1.028539529
32 C2 Ryd(5S) 0.000015306 - 21.462876690
33 C2 Val(2p) 0.832441303 - -0.300643734
34 C2 Ryd(3p) 0.002226970 - 0.344216592
35 C2 Ryd(4p) 0.000193125 - 0.348629874
36 C2 Ryd(5p) 0.000029815 - 2.496184864
37 C2 Val(2p) 1.085585477 - -0.245139799
38 C2 Ryd(4p) 0.004536996 - 0.567078428
39 C2 Ryd(3p) 0.000495871 - 0.349816916
40 C2 Ryd(5p) 0.000158010 - 3.410198488
41 C2 Val(2p) 1.133701692 - -0.254441332
42 C2 Ryd(4p) 0.006081779 - 0.719673127
43 C2 Ryd(3p) 0.000359914 - 0.294812743
44 C2 Ryd(5p) 0.000108885 - 3.260437375
45 C2 Ryd(3d) 0.000831781 - 1.202217964
46 C2 Ryd(4d) 0.000113887 - 2.893685428
47 C2 Ryd(3d) 0.000247276 - 1.166829802
48 C2 Ryd(4d) 0.000155778 - 2.854164295
49 C2 Ryd(3d) 0.000625723 - 1.688772098
50 C2 Ryd(4d) 0.000575786 - 3.380955315
51 C2 Ryd(3d) 0.001548291 - 1.789180392
52 C2 Ryd(4d) 0.000171991 - 3.199476196
53 C2 Ryd(3d) 0.001428695 - 1.568588561
54 C2 Ryd(4d) 0.000203350 - 3.280792984
55 C3 Cor(1S) 1.998983024 - -10.226441358
56 C3 Val(2S) 0.952515384 - -0.366503034
57 C3 Ryd(3S) 0.002152792 - 0.747359681
58 C3 Ryd(4S) 0.000102213 - 1.092689047
59 C3 Ryd(5S) 0.000016454 - 21.441250930
60 C3 Val(2p) 1.040510633 - -0.308640547
61 C3 Ryd(4p) 0.000601719 - 0.387746666
62 C3 Ryd(3p) 0.000219451 - 0.170114461
63 C3 Ryd(5p) 0.000048632 - 2.562026166
64 C3 Val(2p) 1.124975938 - -0.268650207
65 C3 Ryd(4p) 0.005619798 - 0.871607177
66 C3 Ryd(3p) 0.000393804 - 0.291127283
67 C3 Ryd(5p) 0.000160656 - 3.186278725
68 C3 Val(2p) 1.123745135 - -0.257428815
69 C3 Ryd(4p) 0.005261105 - 0.869434827
70 C3 Ryd(3p) 0.000279634 - 0.290365539
71 C3 Ryd(5p) 0.000093588 - 3.164230647
72 C3 Ryd(3d) 0.000467663 - 1.095183917
73 C3 Ryd(4d) 0.000091953 - 2.966662187
74 C3 Ryd(3d) 0.000513885 - 1.039469109
75 C3 Ryd(4d) 0.000036676 - 2.924891909
76 C3 Ryd(3d) 0.001026784 - 1.770482308
77 C3 Ryd(4d) 0.000771136 - 3.469110708
78 C3 Ryd(3d) 0.001329343 - 1.746339480
79 C3 Ryd(4d) 0.000117775 - 3.280789463
80 C3 Ryd(3d) 0.001103125 - 1.606783747
81 C3 Ryd(4d) 0.000291115 - 3.361176568
82 C4 Cor(1S) 1.999156758 - -10.319526606
83 C4 Val(2S) 0.861510507 - -0.362704448
84 C4 Ryd(3S) 0.001675825 - 0.779531180
85 C4 Ryd(4S) 0.000156516 - 7.170463165
86 C4 Ryd(5S) 0.000010647 - 14.793823129
87 C4 Val(2p) 0.780808238 - -0.324305789
88 C4 Ryd(4p) 0.000143421 - 0.441052036
89 C4 Ryd(3p) 0.000328584 - 0.412927945
90 C4 Ryd(5p) 0.000053141 - 2.245151898
91 C4 Val(2p) 0.901980913 - -0.248495319
92 C4 Ryd(4p) 0.007681566 - 0.875142543
93 C4 Ryd(3p) 0.000351539 - 0.603801089
94 C4 Ryd(5p) 0.000067625 - 2.788023615
95 C4 Val(2p) 1.094626432 - -0.276166186
96 C4 Ryd(4p) 0.004547480 - 1.187513406
97 C4 Ryd(3p) 0.000537664 - 0.425864185
98 C4 Ryd(5p) 0.000095699 - 2.536944059
99 C4 Ryd(3d) 0.001203398 - 1.046231586
100 C4 Ryd(4d) 0.000323451 - 3.074528205
101 C4 Ryd(3d) 0.000352474 - 1.040105702
102 C4 Ryd(4d) 0.000146045 - 3.115257651
103 C4 Ryd(3d) 0.000749321 - 1.899461126
104 C4 Ryd(4d) 0.001206290 - 3.524857583
105 C4 Ryd(3d) 0.000798903 - 1.393411281
106 C4 Ryd(4d) 0.000377628 - 3.466048341
107 C4 Ryd(3d) 0.001374904 - 1.892406070
108 C4 Ryd(4d) 0.000844564 - 3.388246573
109 C5 Cor(1S) 1.998983024 - -10.226441358
110 C5 Val(2S) 0.952515384 - -0.366503034
111 C5 Ryd(3S) 0.002152792 - 0.747359682
112 C5 Ryd(4S) 0.000102213 - 1.092689201
113 C5 Ryd(5S) 0.000016454 - 21.441250775
114 C5 Val(2p) 1.040510633 - -0.308640547
115 C5 Ryd(4p) 0.000601719 - 0.387746666
116 C5 Ryd(3p) 0.000219451 - 0.170114461
117 C5 Ryd(5p) 0.000048632 - 2.562026166
118 C5 Val(2p) 1.124975938 - -0.268650207
119 C5 Ryd(4p) 0.005619798 - 0.871607177
120 C5 Ryd(3p) 0.000393804 - 0.291127283
121 C5 Ryd(5p) 0.000160656 - 3.186278725
122 C5 Val(2p) 1.123745135 - -0.257428815
123 C5 Ryd(4p) 0.005261105 - 0.869434827
124 C5 Ryd(3p) 0.000279634 - 0.290365539
125 C5 Ryd(5p) 0.000093588 - 3.164230647
126 C5 Ryd(3d) 0.000467663 - 1.095183917
127 C5 Ryd(4d) 0.000091953 - 2.966662187
128 C5 Ryd(3d) 0.000513885 - 1.039469109
129 C5 Ryd(4d) 0.000036676 - 2.924891909
130 C5 Ryd(3d) 0.001026784 - 1.770482308
131 C5 Ryd(4d) 0.000771136 - 3.469110708
132 C5 Ryd(3d) 0.001329343 - 1.746339480
133 C5 Ryd(4d) 0.000117775 - 3.280789463
134 C5 Ryd(3d) 0.001103125 - 1.606783747
135 C5 Ryd(4d) 0.000291115 - 3.361176568
136 C6 Cor(1S) 1.999094214 - -10.239320815
137 C6 Val(2S) 0.964978122 - -0.379821607
138 C6 Ryd(3S) 0.001329108 - 0.957356993
139 C6 Ryd(4S) 0.000197116 - 1.028539797
140 C6 Ryd(5S) 0.000015306 - 21.462876420
141 C6 Val(2p) 0.832441303 - -0.300643734
142 C6 Ryd(3p) 0.002226970 - 0.344216592
143 C6 Ryd(4p) 0.000193125 - 0.348629878
144 C6 Ryd(5p) 0.000029815 - 2.496184860
145 C6 Val(2p) 1.085585477 - -0.245139799
146 C6 Ryd(4p) 0.004536996 - 0.567078428
147 C6 Ryd(3p) 0.000495871 - 0.349816919
148 C6 Ryd(5p) 0.000158010 - 3.410198485
149 C6 Val(2p) 1.133701692 - -0.254441332
150 C6 Ryd(4p) 0.006081779 - 0.719673127
151 C6 Ryd(3p) 0.000359914 - 0.294812746
152 C6 Ryd(5p) 0.000108885 - 3.260437372
153 C6 Ryd(3d) 0.000831781 - 1.202217964
154 C6 Ryd(4d) 0.000113887 - 2.893685428
155 C6 Ryd(3d) 0.000247276 - 1.166829802
156 C6 Ryd(4d) 0.000155778 - 2.854164295
157 C6 Ryd(3d) 0.000625723 - 1.688772098
158 C6 Ryd(4d) 0.000575786 - 3.380955315
159 C6 Ryd(3d) 0.001548291 - 1.789180392
160 C6 Ryd(4d) 0.000171991 - 3.199476196
161 C6 Ryd(3d) 0.001428695 - 1.568588561
162 C6 Ryd(4d) 0.000203350 - 3.280792984
163 H7 Val(1S) 0.752463102 - -0.112722592
164 H7 Ryd(2S) 0.000416057 - 1.162983683
165 H7 Ryd(3S) 0.000154402 - 1.524654044
166 H7 Ryd(2p) 0.000171958 - 1.763761906
167 H7 Ryd(2p) 0.000105360 - 2.444333310
168 H7 Ryd(2p) 0.000349245 - 2.642208624
169 H8 Val(1S) 0.757524608 - -0.132055974
170 H8 Ryd(2S) 0.000832117 - 1.095336338
171 H8 Ryd(3S) 0.000130801 - 1.562323899
172 H8 Ryd(2p) 0.000230859 - 1.768729639
173 H8 Ryd(2p) 0.000128987 - 2.500970615
174 H8 Ryd(2p) 0.000365710 - 2.627124654
175 N9 Cor(1S) 1.999328007 - -14.385233115
176 N9 Val(2S) 1.290125333 - -0.772823212
177 N9 Ryd(4S) 0.000321054 - 1.037741133
178 N9 Ryd(3S) 0.000064647 - 0.990456164
179 N9 Ryd(5S) 0.000000886 - 35.082496747
180 N9 Val(2p) 1.567018537 - -0.469459621
181 N9 Ryd(3p) 0.002728165 - 0.251621205
182 N9 Ryd(4p) 0.000039572 - 0.452154059
183 N9 Ryd(5p) 0.000014452 - 3.621810441
184 N9 Val(2p) 1.338436026 - -0.466588861
185 N9 Ryd(3p) 0.001711995 - 0.357588169
186 N9 Ryd(4p) 0.000288543 - 0.453013004
187 N9 Ryd(5p) 0.000082965 - 4.502843450
188 N9 Val(2p) 1.418501679 - -0.447558845
189 N9 Ryd(4p) 0.002735937 - 0.849618375
190 N9 Ryd(3p) 0.000085167 - 0.497004442
191 N9 Ryd(5p) 0.000047879 - 4.397006054
192 N9 Ryd(3d) 0.000754792 - 1.203297571
193 N9 Ryd(4d) 0.000019967 - 4.547892590
194 N9 Ryd(3d) 0.000147810 - 0.963996340
195 N9 Ryd(4d) 0.000018593 - 4.324218276
196 N9 Ryd(3d) 0.001203261 - 1.556421180
197 N9 Ryd(4d) 0.000207578 - 4.842708376
198 N9 Ryd(3d) 0.002463106 - 1.548015174
199 N9 Ryd(4d) 0.000023204 - 4.673952318
200 N9 Ryd(3d) 0.002880123 - 1.446495113
201 N9 Ryd(4d) 0.000013579 - 4.710359767
202 H10 Val(1S) 0.575477032 - -0.111622524
203 H10 Ryd(2S) 0.000734163 - 1.294460824
204 H10 Ryd(3S) 0.000176947 - 1.419994491
205 H10 Ryd(2p) 0.000530989 - 1.699385548
206 H10 Ryd(2p) 0.000171191 - 2.293623789
207 H10 Ryd(2p) 0.000275897 - 2.592923002
208 H11 Val(1S) 0.575477032 - -0.111622524
209 H11 Ryd(2S) 0.000734163 - 1.294460824
210 H11 Ryd(3S) 0.000176947 - 1.419994491
211 H11 Ryd(2p) 0.000530989 - 1.699385548
212 H11 Ryd(2p) 0.000171191 - 2.293623789
213 H11 Ryd(2p) 0.000275897 - 2.592923002
214 H12 Val(1S) 0.757524608 - -0.132055974
215 H12 Ryd(2S) 0.000832117 - 1.095336338
216 H12 Ryd(3S) 0.000130801 - 1.562323899
217 H12 Ryd(2p) 0.000230859 - 1.768729639
218 H12 Ryd(2p) 0.000128987 - 2.500970615
219 H12 Ryd(2p) 0.000365710 - 2.627124654
220 H13 Val(1S) 0.752463102 - -0.112722592
221 H13 Ryd(2S) 0.000416057 - 1.162983685
222 H13 Ryd(3S) 0.000154402 - 1.524654043
223 H13 Ryd(2p) 0.000171958 - 1.763761906
224 H13 Ryd(2p) 0.000105360 - 2.444333310
225 H13 Ryd(2p) 0.000349245 - 2.642208624
226 H14 Val(1S) 0.712062861 - -0.123318907
227 H14 Ryd(2S) 0.001155576 - 0.544467391
228 H14 Ryd(3S) 0.000122971 - 2.025518206
229 H14 Ryd(2p) 0.000249589 - 2.255227413
230 H14 Ryd(2p) 0.000272622 - 2.358369304
231 H14 Ryd(2p) 0.000089252 - 2.026731552
232 Br15 Cor(1S) 1.999999997 - -481.669253756
233 Br15 Cor(2S) 1.999999875 - -60.723615412
234 Br15 Cor(3S) 1.999857179 - -11.696299710
235 Br15 Val(4S) 1.909767578 - -1.168952144
236 Br15 Ryd(6S) 0.001648776 - 0.988350010
237 Br15 Ryd(5S) 0.000265067 - 0.235921398
238 Br15 Ryd(7S) 0.000002343 - 14.989354908
239 Br15 Ryd(8S) 0.000000090 - 95.358126388
240 Br15 Ryd(9S) 0.000000000 - 964.482600389
241 Br15 Cor(2p) 1.999999880 - -56.199304141
242 Br15 Cor(3p) 1.999906237 - -6.902008014
243 Br15 Val(4p) 1.304910263 - -0.401089591
244 Br15 Ryd(6p) 0.001977417 - 0.313144995
245 Br15 Ryd(5p) 0.000215568 - 0.137668691
246 Br15 Ryd(7p) 0.000012822 - 3.551977349
247 Br15 Ryd(8p) 0.000001549 - 10.880541744
248 Br15 Ryd(9p) 0.000000005 - 284.540200203
249 Br15 Cor(2p) 1.999999924 - -56.197436355
250 Br15 Cor(3p) 1.999947866 - -6.897035245
251 Br15 Val(4p) 1.690219690 - -0.424685657
252 Br15 Ryd(6p) 0.001279822 - 0.347430990
253 Br15 Ryd(5p) 0.000105464 - 0.165772393
254 Br15 Ryd(7p) 0.000008275 - 3.445135322
255 Br15 Ryd(8p) 0.000001225 - 10.925911555
256 Br15 Ryd(9p) 0.000000003 - 284.539577619
257 Br15 Cor(2p) 1.999999944 - -56.196081053
258 Br15 Cor(3p) 1.999990573 - -6.893362014
259 Br15 Val(4p) 1.957264858 - -0.438319808
260 Br15 Ryd(6p) 0.000781839 - 0.351699702
261 Br15 Ryd(5p) 0.000112663 - 0.156919145
262 Br15 Ryd(7p) 0.000004491 - 3.318768078
263 Br15 Ryd(8p) 0.000001356 - 10.963418916
264 Br15 Ryd(9p) 0.000000001 - 284.537394698
265 Br15 Cor(3d) 1.999839064 - -2.777421421
266 Br15 Ryd(4d) 0.002055694 - 0.886070822
267 Br15 Ryd(5d) 0.000019167 - 1.807513734
268 Br15 Ryd(6d) 0.000002031 - 6.077944158
269 Br15 Cor(3d) 1.999965710 - -2.774045984
270 Br15 Ryd(4d) 0.000551864 - 0.672345425
271 Br15 Ryd(5d) 0.000014427 - 1.638876620
272 Br15 Ryd(6d) 0.000001649 - 6.029921710
273 Br15 Cor(3d) 1.999966859 - -2.769185602
274 Br15 Ryd(4d) 0.000525174 - 0.600688806
275 Br15 Ryd(5d) 0.000020751 - 1.679077345
276 Br15 Ryd(6d) 0.000001016 - 6.042069580
277 Br15 Cor(3d) 1.999918866 - -2.777504920
278 Br15 Ryd(4d) 0.001120014 - 0.785089169
279 Br15 Ryd(5d) 0.000016976 - 1.770508447
280 Br15 Ryd(6d) 0.000002316 - 6.037852528
281 Br15 Cor(3d) 1.999926698 - -2.769582577
282 Br15 Ryd(4d) 0.000805554 - 0.681167546
283 Br15 Ryd(5d) 0.000033099 - 1.618159195
284 Br15 Ryd(6d) 0.000000996 - 6.034629853

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.94%)p2.23(68.92%)d0.00(0.14%) 1.028821230 - -0.322910983
2 BD(1)C2(C1) 2s(32.87%)p2.04(67.02%)d0.00(0.11%) 0.974816060 - -0.288245373
3 BD(1)C1(C6) 1s(30.94%)p2.23(68.92%)d0.00(0.14%) 1.028821230 - -0.322910983
4 BD(1)C6(C1) 6s(32.87%)p2.04(67.02%)d0.00(0.11%) 0.974816060 - -0.288245373
5 BD(1)C1(H14) 1s(23.63%)p3.23(76.27%)d0.00(0.10%) 1.255821685 - -0.354620664
6 BD(1)H14(C1) 14s(99.96%)p0.00(0.04%) 0.712356378 - -0.120143124
7 BD(1)C1(Br15) 1s(14.60%)p5.83(85.09%)d0.02(0.31%) 1.012212136 - -0.424533819
8 BD(1)Br15(C1) 15s(8.49%)p10.74(91.19%)d0.04(0.31%) 0.942797509 - -0.412366777
9 BD(1)C2(C3) 2s(37.48%)p1.66(62.38%)d0.00(0.14%) 0.980690463 - -0.242473691
10 BD(1)C3(C2) 3s(38.13%)p1.62(61.76%)d0.00(0.10%) 1.012278718 - -0.255577996
11 BD(2)C2(C3) 2s(0.01%)p1.00(99.89%)d0.00(0.10%) 0.833464378 - -0.300035512
12 BD(2)C3(C2) 3s(0.01%)p1.00(99.92%)d0.00(0.07%) 1.041533480 - -0.308777028
13 BD(1)C2(H13) 2s(29.50%)p2.39(70.44%)d0.00(0.06%) 1.235878661 - -0.330546218
14 BD(1)H13(C2) 13s(99.96%)p0.00(0.04%) 0.752811170 - -0.110430913
15 BD(1)C3(C4) 3s(31.97%)p2.12(67.86%)d0.01(0.16%) 0.964495233 - -0.279135989
16 BD(1)C4(C3) 4s(35.07%)p1.85(64.88%)d0.00(0.04%) 1.032974810 - -0.313269716
17 BD(1)C3(H12) 3s(29.76%)p2.36(70.19%)d0.00(0.04%) 1.232010308 - -0.339385309
18 BD(1)H12(C3) 12s(99.95%)p0.00(0.05%) 0.757903682 - -0.129469070
19 BD(1)C4(C5) 4s(35.07%)p1.85(64.88%)d0.00(0.04%) 1.032974810 - -0.313269716
20 BD(1)C5(C4) 5s(31.97%)p2.12(67.86%)d0.01(0.16%) 0.964495233 - -0.279135989
21 BD(1)C4(N9) 4s(29.61%)p2.37(70.30%)d0.00(0.09%) 0.797500577 - -0.249408933
22 BD(1)N9(C4) 9s(41.92%)p1.38(57.87%)d0.00(0.21%) 1.210467849 - -0.538592877
23 BD(2)C4(N9) 4s(0.01%)p1.00(99.84%)d0.00(0.16%) 0.780328436 - -0.320424693
24 BD(2)N9(C4) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.568235955 - -0.469703888
25 BD(1)C5(C6) 5s(38.13%)p1.62(61.76%)d0.00(0.10%) 1.012278718 - -0.255577996
26 BD(1)C6(C5) 6s(37.48%)p1.66(62.38%)d0.00(0.14%) 0.980690463 - -0.242473691
27 BD(2)C5(C6) 5s(0.01%)p1.00(99.92%)d0.00(0.07%) 1.041533480 - -0.308777028
28 BD(2)C6(C5) 6s(0.01%)p1.00(99.89%)d0.00(0.10%) 0.833464378 - -0.300035512
29 BD(1)C5(H8) 5s(29.76%)p2.36(70.19%)d0.00(0.04%) 1.232010308 - -0.339385309
30 BD(1)H8(C5) 8s(99.95%)p0.00(0.05%) 0.757903682 - -0.129469070
31 BD(1)C6(H7) 6s(29.50%)p2.39(70.44%)d0.00(0.06%) 1.235878661 - -0.330546218
32 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.752811170 - -0.110430913
33 BD(1)N9(H10) 9s(28.94%)p2.45(70.94%)d0.00(0.13%) 1.422369349 - -0.568070964
34 BD(1)H10(N9) 10s(99.96%)p0.00(0.04%) 0.575729623 - -0.106765816
35 BD(1)N9(H11) 9s(28.94%)p2.45(70.94%)d0.00(0.13%) 1.422369349 - -0.568070964
36 BD(1)H11(N9) 11s(99.96%)p0.00(0.04%) 0.575729623 - -0.106765816
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998989790 - -10.281323811
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999095866 - -10.239670057
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998984025 - -10.226681655
40 CR(1)C4 s(100.00%) 1.999156362 - -10.319558458
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998984025 - -10.226681655
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999095866 - -10.239670057
43 CR(1)N9 s(100.00%)p0.00(0.00%) 1.999328402 - -14.385859970
44 CR(1)Br15 s(100.00%) 1.999999997 - -481.669252329
45 CR(2)Br15 s(100.00%) 1.999999874 - -60.723605865
46 CR(3)Br15 s(100.00%)p0.00(0.00%) 1.999854230 - -11.696306744
47 CR(4)Br15 s(0.00%)p1.00(100.00%) 1.999999880 - -56.199303759
48 CR(5)Br15 s(0.00%)p1.00(100.00%) 1.999905834 - -6.901866388
49 CR(6)Br15 s(0.00%)p1.00(100.00%) 1.999999925 - -56.197436067
50 CR(7)Br15 s(0.00%)p1.00(100.00%) 1.999947310 - -6.896918084
51 CR(8)Br15 s(0.00%)p1.00(100.00%) 1.999999944 - -56.196080818
52 CR(9)Br15 s(0.00%)p1.00(100.00%) 1.999990570 - -6.893356475
53 CR(10)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999841756 - -2.777422203
54 CR(11)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999965543 - -2.774046281
55 CR(12)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999966723 - -2.769185772
56 CR(13)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999921124 - -2.777505757
57 CR(14)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999929388 - -2.769583143
58 LP(1)Br15 s(82.08%)p0.22(17.92%)d0.00(0.00%) 1.996119873 - -1.060009048
59 LP(2)Br15 s(9.57%)p9.44(90.41%)d0.00(0.01%) 1.973147520 - -0.509719235
60 LP(3)Br15 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.957913240 - -0.438329898
61 RY*(1)C1 s(4.30%)p19.40(83.49%)d2.84(12.21%) 0.007100459 - 0.462625006
62 RY*(2)C1 s(0.00%)p1.00(81.12%)d0.23(18.88%) 0.005795925 - 0.501117456
63 RY*(3)C1 s(4.52%)p3.26(14.74%)d17.86(80.74%) 0.002194484 - 1.270392633
64 RY*(4)C1 s(5.30%)p8.31(44.05%)d9.55(50.64%) 0.001599095 - 0.908008486
65 RY*(5)C1 s(0.00%)p1.00(18.45%)d4.42(81.55%) 0.001076496 - 0.994588604
66 RY*(6)C1 s(28.29%)p1.40(39.63%)d1.13(32.08%) 0.000672348 - 0.901263257
67 RY*(7)C1 s(0.00%)p1.00(66.08%)d0.51(33.92%) 0.000433483 - 1.343347345
68 RY*(8)C1 s(15.04%)p1.08(16.23%)d4.57(68.72%) 0.000419244 - 1.406897710
69 RY*(9)C1 s(0.00%)p1.00(23.38%)d3.28(76.62%) 0.000168526 - 2.516352042
70 RY*(10)C1 s(71.07%)p0.10(7.44%)d0.30(21.49%) 0.000083112 - 1.813219182
71 RY*(11)C1 s(38.67%)p0.56(21.69%)d1.03(39.64%) 0.000092480 - 1.132340866
72 RY*(12)C1 s(9.72%)p6.98(67.86%)d2.31(22.41%) 0.000025009 - 2.308805598
73 RY*(13)C1 s(0.75%)p99.99(90.59%)d11.56(8.66%) 0.000012388 - 0.483902040
74 RY*(14)C1 s(0.00%)p1.00(73.84%)d0.35(26.16%) 0.000014319 - 2.600629508
75 RY*(15)C1 s(5.24%)p16.96(88.80%)d1.14(5.97%) 0.000006616 - 2.413085822
76 RY*(16)C1 s(1.14%)p84.56(95.99%)d2.53(2.87%) 0.000003820 - 2.521743281
77 RY*(17)C1 s(0.00%)p1.00(12.29%)d7.14(87.71%) 0.000008700 - 1.942117087
78 RY*(18)C1 s(0.00%)p1.00(25.01%)d3.00(74.99%) 0.000009696 - 2.941230409
79 RY*(19)C1 s(92.95%)p0.07(6.19%)d0.01(0.86%) 0.000000870 - 21.254172464
80 RY*(20)C1 s(10.39%)p0.45(4.65%)d8.18(84.96%) 0.000004825 - 3.009224019
81 RY*(21)C1 s(0.47%)p1.97(0.93%)d99.99(98.60%) 0.000003850 - 3.357459232
82 RY*(22)C1 s(12.03%)p1.53(18.37%)d5.78(69.60%) 0.000002159 - 2.498195602
83 RY*(1)C2 s(0.11%)p99.99(91.74%)d71.93(8.15%) 0.005719362 - 0.905129532
84 RY*(2)C2 s(6.08%)p13.85(84.17%)d1.60(9.75%) 0.003253533 - 0.593515676
85 RY*(3)C2 s(11.56%)p7.27(84.01%)d0.38(4.43%) 0.002168641 - 0.857274470
86 RY*(4)C2 s(8.04%)p5.52(44.38%)d5.91(47.57%) 0.000671905 - 1.078017974
87 RY*(5)C2 s(20.31%)p0.55(11.25%)d3.37(68.44%) 0.000560329 - 1.141172391
88 RY*(6)C2 s(29.11%)p0.78(22.62%)d1.66(48.26%) 0.000377281 - 0.852664617
89 RY*(7)C2 s(36.11%)p0.54(19.54%)d1.23(44.35%) 0.000246652 - 2.599225749
90 RY*(8)C2 s(1.01%)p12.42(12.60%)d85.14(86.39%) 0.000183630 - 1.865721280
91 RY*(9)C2 s(5.37%)p9.14(49.10%)d8.48(45.53%) 0.000103099 - 1.782593740
92 RY*(10)C2 s(10.84%)p2.67(28.90%)d5.56(60.27%) 0.000057109 - 2.130881597
93 RY*(11)C2 s(14.89%)p3.75(55.82%)d1.97(29.29%) 0.000052883 - 2.634013604
94 RY*(12)C2 s(3.32%)p11.05(36.66%)d18.09(60.02%) 0.000027525 - 1.565974403
95 RY*(13)C2 s(9.13%)p3.24(29.59%)d6.71(61.28%) 0.000034184 - 2.004059713
96 RY*(14)C2 s(3.63%)p20.94(75.97%)d5.63(20.41%) 0.000005285 - 2.353238967
97 RY*(15)C2 s(1.94%)p34.71(67.28%)d15.88(30.78%) 0.000004713 - 1.097019434
98 RY*(16)C2 s(0.12%)p13.70(1.59%)d99.99(98.29%) 0.000000711 - 3.114771850
99 RY*(17)C2 s(0.06%)p99.99(93.96%)d99.99(5.99%) 0.000001939 - 2.638145564
100 RY*(18)C2 s(6.98%)p3.91(27.32%)d9.41(65.70%) 0.000008515 - 2.489813042
101 RY*(19)C2 s(93.84%)p0.05(4.65%)d0.02(1.50%) 0.000000827 - 19.947774196
102 RY*(20)C2 s(1.25%)p5.57(6.95%)d73.60(91.81%) 0.000001954 - 3.074036194
103 RY*(21)C2 s(33.17%)p0.89(29.64%)d1.12(37.19%) 0.000003854 - 1.125217037
104 RY*(22)C2 s(3.26%)p6.90(22.54%)d22.73(74.20%) 0.000006902 - 2.395827189
105 RY*(1)C3 s(1.19%)p74.45(88.72%)d8.47(10.09%) 0.006125121 - 1.081625173
106 RY*(2)C3 s(0.09%)p99.99(98.74%)d13.47(1.17%) 0.002765409 - 1.065619093
107 RY*(3)C3 s(65.98%)p0.18(11.55%)d0.34(22.46%) 0.001171753 - 1.245564590
108 RY*(4)C3 s(0.86%)p94.77(81.56%)d20.42(17.58%) 0.000532160 - 0.612403825
109 RY*(5)C3 s(1.40%)p27.44(38.47%)d42.89(60.13%) 0.000414748 - 1.270241362
110 RY*(6)C3 s(0.47%)p32.43(15.14%)d99.99(84.40%) 0.000319479 - 0.739272599
111 RY*(7)C3 s(1.53%)p32.40(49.73%)d31.76(48.73%) 0.000241161 - 1.456308688
112 RY*(8)C3 s(37.21%)p0.38(14.10%)d1.31(48.70%) 0.000171915 - 1.084897057
113 RY*(9)C3 s(7.69%)p2.33(17.90%)d9.67(74.41%) 0.000128694 - 1.514677522
114 RY*(10)C3 s(3.28%)p6.80(22.28%)d22.73(74.45%) 0.000067632 - 2.668001636
115 RY*(11)C3 s(58.26%)p0.61(35.52%)d0.11(6.22%) 0.000073706 - 2.205289610
116 RY*(12)C3 s(0.86%)p43.93(37.84%)d71.17(61.30%) 0.000035990 - 2.971937933
117 RY*(13)C3 s(20.38%)p1.73(35.34%)d2.17(44.27%) 0.000037128 - 4.748547414
118 RY*(14)C3 s(10.56%)p3.14(33.12%)d5.33(56.32%) 0.000015586 - 2.313454175
119 RY*(15)C3 s(0.75%)p87.59(65.96%)d44.20(33.29%) 0.000012605 - 2.273654563
120 RY*(16)C3 s(0.37%)p3.31(1.22%)d99.99(98.42%) 0.000000522 - 2.727533708
121 RY*(17)C3 s(1.24%)p77.58(96.54%)d1.78(2.21%) 0.000000490 - 2.663632541
122 RY*(18)C3 s(4.89%)p10.40(50.86%)d9.05(44.25%) 0.000004038 - 2.774916066
123 RY*(19)C3 s(0.71%)p99.99(72.04%)d38.60(27.25%) 0.000004295 - 0.688584353
124 RY*(20)C3 s(2.74%)p3.21(8.78%)d32.34(88.48%) 0.000002085 - 3.138136115
125 RY*(21)C3 s(77.57%)p0.17(13.14%)d0.12(9.29%) 0.000001595 - 17.471281475
126 RY*(22)C3 s(2.09%)p5.61(11.72%)d41.28(86.20%) 0.000001540 - 1.601435065
127 RY*(1)C4 s(0.28%)p99.99(92.90%)d24.61(6.82%) 0.005299371 - 0.971737533
128 RY*(2)C4 s(0.00%)p1.00(86.52%)d0.16(13.48%) 0.005145611 - 1.291551443
129 RY*(3)C4 s(0.16%)p26.85(4.42%)d99.99(95.42%) 0.002394387 - 1.683046266
130 RY*(4)C4 s(17.86%)p0.80(14.24%)d3.80(67.90%) 0.001679937 - 1.940979498
131 RY*(5)C4 s(0.00%)p1.00(38.82%)d1.58(61.18%) 0.001462358 - 2.249486422
132 RY*(6)C4 s(40.57%)p0.05(2.03%)d1.41(57.39%) 0.000845675 - 1.295284204
133 RY*(7)C4 s(0.00%)p1.00(0.14%)d99.99(99.86%) 0.000498667 - 2.038345510
134 RY*(8)C4 s(36.98%)p0.75(27.71%)d0.95(35.31%) 0.000420342 - 1.077132983
135 RY*(9)C4 s(34.47%)p0.31(10.61%)d1.59(54.92%) 0.000142496 - 4.664765239
136 RY*(10)C4 s(0.00%)p1.00(30.94%)d2.23(69.06%) 0.000093801 - 2.312668925
137 RY*(11)C4 s(8.42%)p7.55(63.59%)d3.32(27.99%) 0.000060982 - 2.305461778
138 RY*(12)C4 s(3.99%)p17.84(71.16%)d6.23(24.85%) 0.000043268 - 1.111258519
139 RY*(13)C4 s(0.00%)p1.00(71.57%)d0.40(28.43%) 0.000033270 - 2.309890137
140 RY*(14)C4 s(32.54%)p1.22(39.56%)d0.86(27.90%) 0.000027390 - 4.036739721
141 RY*(15)C4 s(10.71%)p6.89(73.80%)d1.45(15.49%) 0.000013828 - 2.782375509
142 RY*(16)C4 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000000508 - 2.116679576
143 RY*(17)C4 s(11.93%)p6.87(82.01%)d0.51(6.06%) 0.000000499 - 2.264255628
144 RY*(18)C4 s(0.00%)p1.00(71.61%)d0.40(28.39%) 0.000010418 - 1.410468503
145 RY*(19)C4 s(0.12%)p94.46(11.19%)d99.99(88.69%) 0.000000663 - 2.290065353
146 RY*(20)C4 s(9.22%)p0.37(3.37%)d9.48(87.41%) 0.000000321 - 3.314769368
147 RY*(21)C4 s(0.07%)p99.99(99.44%)d6.48(0.48%) 0.000000093 - 2.510648633
148 RY*(22)C4 s(92.90%)p0.04(4.01%)d0.03(3.08%) 0.000000654 - 12.107914788
149 RY*(1)C5 s(1.19%)p74.45(88.72%)d8.47(10.09%) 0.006125121 - 1.081625173
150 RY*(2)C5 s(0.09%)p99.99(98.74%)d13.47(1.17%) 0.002765409 - 1.065619093
151 RY*(3)C5 s(65.98%)p0.18(11.55%)d0.34(22.46%) 0.001171753 - 1.245564594
152 RY*(4)C5 s(0.86%)p94.77(81.56%)d20.42(17.58%) 0.000532160 - 0.612403825
153 RY*(5)C5 s(1.40%)p27.44(38.47%)d42.89(60.13%) 0.000414748 - 1.270241364
154 RY*(6)C5 s(0.47%)p32.43(15.14%)d99.99(84.40%) 0.000319479 - 0.739272593
155 RY*(7)C5 s(1.53%)p32.40(49.73%)d31.76(48.73%) 0.000241161 - 1.456308707
156 RY*(8)C5 s(37.21%)p0.38(14.10%)d1.31(48.70%) 0.000171915 - 1.084897060
157 RY*(9)C5 s(7.69%)p2.33(17.90%)d9.67(74.41%) 0.000128694 - 1.514677511
158 RY*(10)C5 s(3.28%)p6.80(22.28%)d22.73(74.45%) 0.000067632 - 2.668001550
159 RY*(11)C5 s(58.26%)p0.61(35.52%)d0.11(6.22%) 0.000073706 - 2.205290653
160 RY*(12)C5 s(0.86%)p43.93(37.84%)d71.17(61.30%) 0.000035990 - 2.971937895
161 RY*(13)C5 s(20.38%)p1.73(35.34%)d2.17(44.27%) 0.000037128 - 4.748546716
162 RY*(14)C5 s(10.56%)p3.14(33.12%)d5.33(56.32%) 0.000015586 - 2.313453718
163 RY*(15)C5 s(0.75%)p87.59(65.96%)d44.20(33.29%) 0.000012605 - 2.273654625
164 RY*(16)C5 s(0.37%)p3.31(1.22%)d99.99(98.42%) 0.000000522 - 2.727533724
165 RY*(17)C5 s(1.24%)p77.58(96.54%)d1.78(2.21%) 0.000000490 - 2.663632537
166 RY*(18)C5 s(4.89%)p10.40(50.86%)d9.05(44.25%) 0.000004038 - 2.774916186
167 RY*(19)C5 s(0.71%)p99.99(72.04%)d38.60(27.25%) 0.000004295 - 0.688584431
168 RY*(20)C5 s(2.74%)p3.21(8.78%)d32.34(88.48%) 0.000002085 - 3.138136087
169 RY*(21)C5 s(77.57%)p0.17(13.14%)d0.12(9.29%) 0.000001595 - 17.471281453
170 RY*(22)C5 s(2.09%)p5.61(11.72%)d41.28(86.20%) 0.000001540 - 1.601435065
171 RY*(1)C6 s(0.11%)p99.99(91.74%)d71.93(8.15%) 0.005719362 - 0.905129532
172 RY*(2)C6 s(6.08%)p13.85(84.17%)d1.60(9.75%) 0.003253533 - 0.593515677
173 RY*(3)C6 s(11.56%)p7.27(84.01%)d0.38(4.43%) 0.002168641 - 0.857274470
174 RY*(4)C6 s(8.04%)p5.52(44.38%)d5.91(47.57%) 0.000671905 - 1.078017981
175 RY*(5)C6 s(20.31%)p0.55(11.25%)d3.37(68.44%) 0.000560329 - 1.141172391
176 RY*(6)C6 s(29.11%)p0.78(22.62%)d1.66(48.26%) 0.000377281 - 0.852664624
177 RY*(7)C6 s(36.11%)p0.54(19.54%)d1.23(44.35%) 0.000246652 - 2.599225969
178 RY*(8)C6 s(1.01%)p12.42(12.60%)d85.14(86.39%) 0.000183630 - 1.865721234
179 RY*(9)C6 s(5.37%)p9.14(49.10%)d8.48(45.53%) 0.000103099 - 1.782593921
180 RY*(10)C6 s(10.84%)p2.67(28.90%)d5.56(60.27%) 0.000057109 - 2.130881766
181 RY*(11)C6 s(14.89%)p3.75(55.82%)d1.97(29.29%) 0.000052883 - 2.634013482
182 RY*(12)C6 s(3.32%)p11.05(36.66%)d18.09(60.02%) 0.000027525 - 1.565974131
183 RY*(13)C6 s(9.13%)p3.24(29.59%)d6.71(61.28%) 0.000034184 - 2.004059454
184 RY*(14)C6 s(3.63%)p20.94(75.97%)d5.63(20.41%) 0.000005285 - 2.353238938
185 RY*(15)C6 s(1.94%)p34.71(67.28%)d15.88(30.78%) 0.000004713 - 1.097019446
186 RY*(16)C6 s(0.12%)p13.70(1.59%)d99.99(98.29%) 0.000000711 - 3.114771845
187 RY*(17)C6 s(0.06%)p99.99(93.96%)d99.99(5.99%) 0.000001939 - 2.638145558
188 RY*(18)C6 s(6.98%)p3.91(27.32%)d9.41(65.70%) 0.000008515 - 2.489813100
189 RY*(19)C6 s(93.84%)p0.05(4.65%)d0.02(1.50%) 0.000000827 - 19.947773857
190 RY*(20)C6 s(1.25%)p5.57(6.95%)d73.60(91.81%) 0.000001954 - 3.074036208
191 RY*(21)C6 s(33.17%)p0.89(29.64%)d1.12(37.19%) 0.000003854 - 1.125217443
192 RY*(22)C6 s(3.26%)p6.90(22.54%)d22.73(74.20%) 0.000006902 - 2.395827191
193 RY*(1)H7 s(96.31%)p0.04(3.69%) 0.000428579 - 1.180216950
194 RY*(2)H7 s(85.38%)p0.17(14.62%) 0.000174528 - 1.919918129
195 RY*(3)H7 s(2.14%)p45.80(97.86%) 0.000166986 - 1.767665424
196 RY*(4)H7 s(5.23%)p18.13(94.77%) 0.000050758 - 2.356276677
197 RY*(5)H7 s(10.99%)p8.10(89.01%) 0.000028103 - 2.311572710
198 RY*(1)H8 s(99.87%)p0.00(0.13%) 0.000834849 - 1.084240295
199 RY*(2)H8 s(0.01%)p1.00(99.99%) 0.000230859 - 1.768802382
200 RY*(3)H8 s(76.16%)p0.31(23.84%) 0.000158647 - 2.013146398
201 RY*(4)H8 s(1.81%)p54.17(98.19%) 0.000039222 - 2.435493832
202 RY*(5)H8 s(22.20%)p3.51(77.80%) 0.000045822 - 2.250215335
203 RY*(1)N9 s(0.00%)p1.00(94.64%)d0.06(5.36%) 0.002863033 - 1.049627534
204 RY*(2)N9 s(0.10%)p99.99(95.84%)d42.56(4.07%) 0.002338416 - 0.340923566
205 RY*(3)N9 s(48.09%)p0.47(22.53%)d0.61(29.38%) 0.000351395 - 1.881945981
206 RY*(4)N9 s(0.00%)p1.00(26.21%)d2.82(73.79%) 0.000298505 - 1.351709447
207 RY*(5)N9 s(8.81%)p7.41(65.33%)d2.93(25.85%) 0.000279209 - 0.827655485
208 RY*(6)N9 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000165829 - 0.794034757
209 RY*(7)N9 s(2.05%)p30.48(62.53%)d17.27(35.42%) 0.000087735 - 2.179424039
210 RY*(8)N9 s(69.85%)p0.34(23.78%)d0.09(6.37%) 0.000025721 - 1.514261706
211 RY*(9)N9 s(30.49%)p0.79(24.06%)d1.49(45.45%) 0.000030991 - 1.035463098
212 RY*(10)N9 s(8.41%)p5.34(44.91%)d5.55(46.67%) 0.000032071 - 1.138704657
213 RY*(11)N9 s(0.00%)p1.00(76.68%)d0.30(23.32%) 0.000007639 - 0.780506920
214 RY*(12)N9 s(0.00%)p1.00(95.91%)d0.04(4.09%) 0.000001526 - 4.357368430
215 RY*(13)N9 s(0.07%)p47.63(3.31%)d99.99(96.62%) 0.000001278 - 1.194401007
216 RY*(14)N9 s(0.01%)p56.54(0.82%)d99.99(99.16%) 0.000000275 - 4.486595740
217 RY*(15)N9 s(98.51%)p0.01(1.16%)d0.00(0.33%) 0.000000150 - 34.688895468
218 RY*(16)N9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000002 - 4.493597090
219 RY*(17)N9 s(0.01%)p1.00(99.90%)d0.00(0.09%) 0.000000305 - 0.436499261
220 RY*(18)N9 s(0.00%)p1.00(6.45%)d14.49(93.55%) 0.000005548 - 4.601908298
221 RY*(19)N9 s(30.79%)p1.75(53.97%)d0.50(15.24%) 0.000000525 - 2.100667803
222 RY*(20)N9 s(2.90%)p0.50(1.45%)d33.00(95.65%) 0.000000682 - 4.615535921
223 RY*(21)N9 s(0.01%)p1.00(99.98%)d0.00(0.01%) 0.000000163 - 3.621503084
224 RY*(22)N9 s(0.09%)p7.47(0.67%)d99.99(99.24%) 0.000000953 - 4.808115666
225 RY*(1)H10 s(93.40%)p0.07(6.60%) 0.000785683 - 1.263399463
226 RY*(2)H10 s(0.01%)p99.99(99.99%) 0.000531046 - 1.699226482
227 RY*(3)H10 s(85.20%)p0.17(14.80%) 0.000201410 - 1.769313025
228 RY*(4)H10 s(9.33%)p9.72(90.67%) 0.000093412 - 2.149400918
229 RY*(5)H10 s(12.10%)p7.27(87.90%) 0.000025045 - 2.414191059
230 RY*(1)H11 s(93.40%)p0.07(6.60%) 0.000785683 - 1.263399463
231 RY*(2)H11 s(0.01%)p99.99(99.99%) 0.000531046 - 1.699226482
232 RY*(3)H11 s(85.20%)p0.17(14.80%) 0.000201410 - 1.769313026
233 RY*(4)H11 s(9.33%)p9.72(90.67%) 0.000093412 - 2.149400918
234 RY*(5)H11 s(12.10%)p7.27(87.90%) 0.000025045 - 2.414191058
235 RY*(1)H12 s(99.87%)p0.00(0.13%) 0.000834849 - 1.084240295
236 RY*(2)H12 s(0.01%)p1.00(99.99%) 0.000230859 - 1.768802382
237 RY*(3)H12 s(76.16%)p0.31(23.84%) 0.000158647 - 2.013146397
238 RY*(4)H12 s(1.81%)p54.17(98.19%) 0.000039222 - 2.435493833
239 RY*(5)H12 s(22.20%)p3.51(77.80%) 0.000045822 - 2.250215335
240 RY*(1)H13 s(96.31%)p0.04(3.69%) 0.000428579 - 1.180216951
241 RY*(2)H13 s(85.38%)p0.17(14.62%) 0.000174528 - 1.919918130
242 RY*(3)H13 s(2.14%)p45.80(97.86%) 0.000166986 - 1.767665424
243 RY*(4)H13 s(5.23%)p18.13(94.77%) 0.000050758 - 2.356276676
244 RY*(5)H13 s(10.99%)p8.10(89.01%) 0.000028103 - 2.311572708
245 RY*(1)H14 s(97.35%)p0.03(2.65%) 0.001194058 - 0.620372466
246 RY*(2)H14 s(45.33%)p1.21(54.67%) 0.000174133 - 2.098094695
247 RY*(3)H14 s(53.03%)p0.89(46.97%) 0.000084695 - 1.913501169
248 RY*(4)H14 s(0.00%)p1.00(100.00%) 0.000089252 - 2.026731552
249 RY*(5)H14 s(4.33%)p22.07(95.67%) 0.000054355 - 2.548438201
250 RY*(1)Br15 s(3.82%)p12.55(47.90%)d12.65(48.28%) 0.001376171 - 0.483330015
251 RY*(2)Br15 s(0.00%)p1.00(46.31%)d1.16(53.69%) 0.001196985 - 0.482474880
252 RY*(3)Br15 s(30.96%)p1.35(41.85%)d0.88(27.18%) 0.000738837 - 0.475154151
253 RY*(4)Br15 s(41.29%)p0.46(19.01%)d0.96(39.70%) 0.000171970 - 0.285159817
254 RY*(5)Br15 s(0.00%)p1.00(61.90%)d0.62(38.10%) 0.000098201 - 0.418845951
255 RY*(6)Br15 s(0.00%)p1.00(44.64%)d1.24(55.36%) 0.000058696 - 0.220887291
256 RY*(7)Br15 s(21.76%)p0.74(16.07%)d2.86(62.17%) 0.000049098 - 0.450757319
257 RY*(8)Br15 s(13.18%)p4.95(65.31%)d1.63(21.51%) 0.000016404 - 0.835639703
258 RY*(9)Br15 s(11.03%)p2.73(30.15%)d5.33(58.82%) 0.000013032 - 1.035969733
259 RY*(10)Br15 s(7.92%)p8.24(65.33%)d3.38(26.75%) 0.000021960 - 1.391851859
260 RY*(11)Br15 s(99.55%)p0.00(0.34%)d0.00(0.11%) 0.000000030 - 95.972839096
261 RY*(12)Br15 s(11.43%)p7.67(87.67%)d0.08(0.90%) 0.000005330 - 0.157612508
262 RY*(13)Br15 s(3.45%)p25.10(86.70%)d2.85(9.85%) 0.000002142 - 3.256860229
263 RY*(14)Br15 s(1.00%)p96.45(96.31%)d2.69(2.69%) 0.000000300 - 10.977446149
264 RY*(15)Br15 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.548841863
265 RY*(16)Br15 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 964.465999481
266 RY*(17)Br15 s(60.63%)p0.37(22.42%)d0.28(16.96%) 0.000001102 - 1.061728147
267 RY*(18)Br15 s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.000002450 - 3.443599751
268 RY*(19)Br15 s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.000000383 - 10.837625960
269 RY*(20)Br15 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.531829813
270 RY*(21)Br15 s(86.61%)p0.09(8.23%)d0.06(5.16%) 0.000000885 - 13.464608372
271 RY*(22)Br15 s(1.52%)p4.82(7.34%)d59.87(91.14%) 0.000000183 - 1.780944124
272 RY*(23)Br15 s(0.47%)p2.16(1.01%)d99.99(98.52%) 0.000000279 - 5.951875511
273 RY*(24)Br15 s(0.00%)p1.00(44.02%)d1.27(55.98%) 0.000004541 - 0.582054667
274 RY*(25)Br15 s(0.00%)p1.00(2.20%)d44.52(97.80%) 0.000003339 - 1.607914058
275 RY*(26)Br15 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000000242 - 6.023891302
276 RY*(27)Br15 s(1.95%)p46.28(90.23%)d4.01(7.82%) 0.000003332 - 3.698249990
277 RY*(28)Br15 s(0.00%)p1.00(1.22%)d81.21(98.78%) 0.000002088 - 1.796329365
278 RY*(29)Br15 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000227 - 6.045731771
279 RY*(30)Br15 s(1.08%)p89.61(96.73%)d2.03(2.19%) 0.000000481 - 10.318180421
280 RY*(31)Br15 s(1.71%)p5.80(9.90%)d51.80(88.39%) 0.000000773 - 1.737773154
281 RY*(32)Br15 s(0.01%)p1.00(0.19%)d99.99(99.81%) 0.000000229 - 6.031934533
282 RY*(33)Br15 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.558431205
283 RY*(34)Br15 s(0.23%)p29.81(6.89%)d99.99(92.88%) 0.000000395 - 1.689955272
284 RY*(35)Br15 s(0.24%)p3.72(0.91%)d99.99(98.85%) 0.000000234 - 5.956613213

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.981399768 - -0.861797818
2 BD(1)C1-C6 3, 4 1.981399768 - -0.861797818
3 BD(1)C1-H14 5, 6 1.944882193 - -0.697165902
4 BD(1)C1-Br15 7, 8 1.912888731 - -0.707956049
5 BD(1)C2-C3 9, 10 1.980103673 - -0.935137601
6 BD(2)C2-C3 11, 12 1.791721007 - -0.461277952
7 BD(1)C2-H13 13, 14 1.976337456 - -0.704826724
8 BD(1)C3-C4 15, 16 1.972073211 - -0.886908282
9 BD(1)C3-H12 17, 18 1.975707420 - -0.708266466
10 BD(1)C4-C5 19, 20 1.972073211 - -0.886908282
11 BD(1)C4-N9 21, 22 1.992677130 - -1.103898031
12 BD(2)C4-N9 23, 24 1.964839691 - -0.563853093
13 BD(1)C5-C6 25, 26 1.980103673 - -0.935137601
14 BD(2)C5-C6 27, 28 1.791721007 - -0.461277952
15 BD(1)C5-H8 29, 30 1.975707420 - -0.708266466
16 BD(1)C6-H7 31, 32 1.976337456 - -0.704826724
17 BD(1)N9-H10 33, 34 1.988497527 - -0.878437579
18 BD(1)N9-H11 35, 36 1.988497527 - -0.878437579
19 CR(1)C1 37 1.998989790 - -10.281323811
20 CR(1)C2 38 1.999095866 - -10.239670057
21 CR(1)C3 39 1.998984025 - -10.226681655
22 CR(1)C4 40 1.999156362 - -10.319558458
23 CR(1)C5 41 1.998984025 - -10.226681655
24 CR(1)C6 42 1.999095866 - -10.239670057
25 CR(1)N9 43 1.999328402 - -14.385859970
26 CR(1)Br15 44 1.999999997 - -481.669252329
27 CR(2)Br15 45 1.999999874 - -60.723605865
28 CR(3)Br15 46 1.999854230 - -11.696306744
29 CR(4)Br15 47 1.999999880 - -56.199303759
30 CR(5)Br15 48 1.999905834 - -6.901866388
31 CR(6)Br15 49 1.999999925 - -56.197436067
32 CR(7)Br15 50 1.999947310 - -6.896918084
33 CR(8)Br15 51 1.999999944 - -56.196080818
34 CR(9)Br15 52 1.999990570 - -6.893356475
35 CR(10)Br15 53 1.999841756 - -2.777422203
36 CR(11)Br15 54 1.999965543 - -2.774046281
37 CR(12)Br15 55 1.999966723 - -2.769185772
38 CR(13)Br15 56 1.999921124 - -2.777505757
39 CR(14)Br15 57 1.999929388 - -2.769583143
40 LP(1)Br15 58 1.996119872 - -1.060009047
41 LP(2)Br15 59 1.973147520 - -0.509719235
42 LP(3)Br15 60 1.957913240 - -0.438329898
43 RY*(1)C1 61 0.007100459 - 0.462625006
44 RY*(2)C1 62 0.005795925 - 0.501117456
45 RY*(3)C1 63 0.002194484 - 1.270392633
46 RY*(4)C1 64 0.001599095 - 0.908008486
47 RY*(5)C1 65 0.001076496 - 0.994588604
48 RY*(6)C1 66 0.000672348 - 0.901263257
49 RY*(7)C1 67 0.000433483 - 1.343347345
50 RY*(8)C1 68 0.000419244 - 1.406897710
51 RY*(9)C1 69 0.000168526 - 2.516352042
52 RY*(10)C1 70 0.000083112 - 1.813219182
53 RY*(11)C1 71 0.000092480 - 1.132340866
54 RY*(12)C1 72 0.000025009 - 2.308805598
55 RY*(13)C1 73 0.000012388 - 0.483902040
56 RY*(14)C1 74 0.000014319 - 2.600629508
57 RY*(15)C1 75 0.000006616 - 2.413085822
58 RY*(16)C1 76 0.000003820 - 2.521743281
59 RY*(17)C1 77 0.000008700 - 1.942117087
60 RY*(18)C1 78 0.000009696 - 2.941230409
61 RY*(19)C1 79 0.000000870 - 21.254172464
62 RY*(20)C1 80 0.000004825 - 3.009224019
63 RY*(21)C1 81 0.000003850 - 3.357459232
64 RY*(22)C1 82 0.000002159 - 2.498195602
65 RY*(1)C2 83 0.005719362 - 0.905129532
66 RY*(2)C2 84 0.003253533 - 0.593515676
67 RY*(3)C2 85 0.002168641 - 0.857274470
68 RY*(4)C2 86 0.000671905 - 1.078017974
69 RY*(5)C2 87 0.000560329 - 1.141172391
70 RY*(6)C2 88 0.000377281 - 0.852664617
71 RY*(7)C2 89 0.000246652 - 2.599225749
72 RY*(8)C2 90 0.000183630 - 1.865721280
73 RY*(9)C2 91 0.000103099 - 1.782593740
74 RY*(10)C2 92 0.000057109 - 2.130881597
75 RY*(11)C2 93 0.000052883 - 2.634013604
76 RY*(12)C2 94 0.000027525 - 1.565974403
77 RY*(13)C2 95 0.000034184 - 2.004059713
78 RY*(14)C2 96 0.000005285 - 2.353238967
79 RY*(15)C2 97 0.000004713 - 1.097019434
80 RY*(16)C2 98 0.000000711 - 3.114771850
81 RY*(17)C2 99 0.000001939 - 2.638145564
82 RY*(18)C2 100 0.000008515 - 2.489813042
83 RY*(19)C2 101 0.000000827 - 19.947774196
84 RY*(20)C2 102 0.000001954 - 3.074036194
85 RY*(21)C2 103 0.000003854 - 1.125217037
86 RY*(22)C2 104 0.000006902 - 2.395827189
87 RY*(1)C3 105 0.006125121 - 1.081625173
88 RY*(2)C3 106 0.002765409 - 1.065619093
89 RY*(3)C3 107 0.001171753 - 1.245564590
90 RY*(4)C3 108 0.000532160 - 0.612403825
91 RY*(5)C3 109 0.000414748 - 1.270241362
92 RY*(6)C3 110 0.000319479 - 0.739272599
93 RY*(7)C3 111 0.000241161 - 1.456308688
94 RY*(8)C3 112 0.000171915 - 1.084897057
95 RY*(9)C3 113 0.000128694 - 1.514677522
96 RY*(10)C3 114 0.000067632 - 2.668001636
97 RY*(11)C3 115 0.000073706 - 2.205289610
98 RY*(12)C3 116 0.000035990 - 2.971937933
99 RY*(13)C3 117 0.000037128 - 4.748547414
100 RY*(14)C3 118 0.000015586 - 2.313454175
101 RY*(15)C3 119 0.000012605 - 2.273654563
102 RY*(16)C3 120 0.000000522 - 2.727533708
103 RY*(17)C3 121 0.000000490 - 2.663632541
104 RY*(18)C3 122 0.000004038 - 2.774916066
105 RY*(19)C3 123 0.000004295 - 0.688584353
106 RY*(20)C3 124 0.000002085 - 3.138136115
107 RY*(21)C3 125 0.000001595 - 17.471281475
108 RY*(22)C3 126 0.000001540 - 1.601435065
109 RY*(1)C4 127 0.005299371 - 0.971737533
110 RY*(2)C4 128 0.005145611 - 1.291551443
111 RY*(3)C4 129 0.002394387 - 1.683046266
112 RY*(4)C4 130 0.001679937 - 1.940979498
113 RY*(5)C4 131 0.001462358 - 2.249486422
114 RY*(6)C4 132 0.000845675 - 1.295284204
115 RY*(7)C4 133 0.000498667 - 2.038345510
116 RY*(8)C4 134 0.000420342 - 1.077132983
117 RY*(9)C4 135 0.000142496 - 4.664765239
118 RY*(10)C4 136 0.000093801 - 2.312668925
119 RY*(11)C4 137 0.000060982 - 2.305461778
120 RY*(12)C4 138 0.000043268 - 1.111258519
121 RY*(13)C4 139 0.000033270 - 2.309890137
122 RY*(14)C4 140 0.000027390 - 4.036739721
123 RY*(15)C4 141 0.000013828 - 2.782375509
124 RY*(16)C4 142 0.000000508 - 2.116679576
125 RY*(17)C4 143 0.000000499 - 2.264255628
126 RY*(18)C4 144 0.000010418 - 1.410468503
127 RY*(19)C4 145 0.000000663 - 2.290065353
128 RY*(20)C4 146 0.000000321 - 3.314769368
129 RY*(21)C4 147 0.000000093 - 2.510648633
130 RY*(22)C4 148 0.000000654 - 12.107914788
131 RY*(1)C5 149 0.006125121 - 1.081625173
132 RY*(2)C5 150 0.002765409 - 1.065619093
133 RY*(3)C5 151 0.001171753 - 1.245564594
134 RY*(4)C5 152 0.000532160 - 0.612403825
135 RY*(5)C5 153 0.000414748 - 1.270241364
136 RY*(6)C5 154 0.000319479 - 0.739272593
137 RY*(7)C5 155 0.000241161 - 1.456308707
138 RY*(8)C5 156 0.000171915 - 1.084897060
139 RY*(9)C5 157 0.000128694 - 1.514677511
140 RY*(10)C5 158 0.000067632 - 2.668001550
141 RY*(11)C5 159 0.000073706 - 2.205290653
142 RY*(12)C5 160 0.000035990 - 2.971937895
143 RY*(13)C5 161 0.000037128 - 4.748546716
144 RY*(14)C5 162 0.000015586 - 2.313453718
145 RY*(15)C5 163 0.000012605 - 2.273654625
146 RY*(16)C5 164 0.000000522 - 2.727533724
147 RY*(17)C5 165 0.000000490 - 2.663632537
148 RY*(18)C5 166 0.000004038 - 2.774916186
149 RY*(19)C5 167 0.000004295 - 0.688584431
150 RY*(20)C5 168 0.000002085 - 3.138136087
151 RY*(21)C5 169 0.000001595 - 17.471281453
152 RY*(22)C5 170 0.000001540 - 1.601435065
153 RY*(1)C6 171 0.005719362 - 0.905129532
154 RY*(2)C6 172 0.003253533 - 0.593515677
155 RY*(3)C6 173 0.002168641 - 0.857274470
156 RY*(4)C6 174 0.000671905 - 1.078017981
157 RY*(5)C6 175 0.000560329 - 1.141172391
158 RY*(6)C6 176 0.000377281 - 0.852664624
159 RY*(7)C6 177 0.000246652 - 2.599225969
160 RY*(8)C6 178 0.000183630 - 1.865721234
161 RY*(9)C6 179 0.000103099 - 1.782593921
162 RY*(10)C6 180 0.000057109 - 2.130881766
163 RY*(11)C6 181 0.000052883 - 2.634013482
164 RY*(12)C6 182 0.000027525 - 1.565974131
165 RY*(13)C6 183 0.000034184 - 2.004059454
166 RY*(14)C6 184 0.000005285 - 2.353238938
167 RY*(15)C6 185 0.000004713 - 1.097019446
168 RY*(16)C6 186 0.000000711 - 3.114771845
169 RY*(17)C6 187 0.000001939 - 2.638145558
170 RY*(18)C6 188 0.000008515 - 2.489813100
171 RY*(19)C6 189 0.000000827 - 19.947773857
172 RY*(20)C6 190 0.000001954 - 3.074036208
173 RY*(21)C6 191 0.000003854 - 1.125217443
174 RY*(22)C6 192 0.000006902 - 2.395827191
175 RY*(1)H7 193 0.000428579 - 1.180216950
176 RY*(2)H7 194 0.000174528 - 1.919918129
177 RY*(3)H7 195 0.000166986 - 1.767665424
178 RY*(4)H7 196 0.000050758 - 2.356276677
179 RY*(5)H7 197 0.000028103 - 2.311572710
180 RY*(1)H8 198 0.000834849 - 1.084240295
181 RY*(2)H8 199 0.000230859 - 1.768802382
182 RY*(3)H8 200 0.000158647 - 2.013146398
183 RY*(4)H8 201 0.000039222 - 2.435493832
184 RY*(5)H8 202 0.000045822 - 2.250215335
185 RY*(1)N9 203 0.002863033 - 1.049627534
186 RY*(2)N9 204 0.002338416 - 0.340923566
187 RY*(3)N9 205 0.000351395 - 1.881945981
188 RY*(4)N9 206 0.000298505 - 1.351709447
189 RY*(5)N9 207 0.000279209 - 0.827655485
190 RY*(6)N9 208 0.000165829 - 0.794034757
191 RY*(7)N9 209 0.000087735 - 2.179424039
192 RY*(8)N9 210 0.000025721 - 1.514261706
193 RY*(9)N9 211 0.000030991 - 1.035463098
194 RY*(10)N9 212 0.000032071 - 1.138704657
195 RY*(11)N9 213 0.000007639 - 0.780506920
196 RY*(12)N9 214 0.000001526 - 4.357368430
197 RY*(13)N9 215 0.000001278 - 1.194401007
198 RY*(14)N9 216 0.000000275 - 4.486595740
199 RY*(15)N9 217 0.000000150 - 34.688895468
200 RY*(16)N9 218 0.000000002 - 4.493597090
201 RY*(17)N9 219 0.000000305 - 0.436499261
202 RY*(18)N9 220 0.000005548 - 4.601908298
203 RY*(19)N9 221 0.000000525 - 2.100667803
204 RY*(20)N9 222 0.000000682 - 4.615535921
205 RY*(21)N9 223 0.000000163 - 3.621503084
206 RY*(22)N9 224 0.000000953 - 4.808115666
207 RY*(1)H10 225 0.000785683 - 1.263399463
208 RY*(2)H10 226 0.000531046 - 1.699226482
209 RY*(3)H10 227 0.000201410 - 1.769313025
210 RY*(4)H10 228 0.000093412 - 2.149400918
211 RY*(5)H10 229 0.000025045 - 2.414191059
212 RY*(1)H11 230 0.000785683 - 1.263399463
213 RY*(2)H11 231 0.000531046 - 1.699226482
214 RY*(3)H11 232 0.000201410 - 1.769313026
215 RY*(4)H11 233 0.000093412 - 2.149400918
216 RY*(5)H11 234 0.000025045 - 2.414191058
217 RY*(1)H12 235 0.000834849 - 1.084240295
218 RY*(2)H12 236 0.000230859 - 1.768802382
219 RY*(3)H12 237 0.000158647 - 2.013146397
220 RY*(4)H12 238 0.000039222 - 2.435493833
221 RY*(5)H12 239 0.000045822 - 2.250215335
222 RY*(1)H13 240 0.000428579 - 1.180216951
223 RY*(2)H13 241 0.000174528 - 1.919918130
224 RY*(3)H13 242 0.000166986 - 1.767665424
225 RY*(4)H13 243 0.000050758 - 2.356276676
226 RY*(5)H13 244 0.000028103 - 2.311572708
227 RY*(1)H14 245 0.001194058 - 0.620372466
228 RY*(2)H14 246 0.000174133 - 2.098094695
229 RY*(3)H14 247 0.000084695 - 1.913501169
230 RY*(4)H14 248 0.000089252 - 2.026731552
231 RY*(5)H14 249 0.000054355 - 2.548438201
232 RY*(1)Br15 250 0.001376171 - 0.483330015
233 RY*(2)Br15 251 0.001196985 - 0.482474880
234 RY*(3)Br15 252 0.000738837 - 0.475154151
235 RY*(4)Br15 253 0.000171970 - 0.285159817
236 RY*(5)Br15 254 0.000098201 - 0.418845951
237 RY*(6)Br15 255 0.000058696 - 0.220887291
238 RY*(7)Br15 256 0.000049098 - 0.450757319
239 RY*(8)Br15 257 0.000016404 - 0.835639703
240 RY*(9)Br15 258 0.000013032 - 1.035969733
241 RY*(10)Br15 259 0.000021960 - 1.391851859
242 RY*(11)Br15 260 0.000000030 - 95.972839096
243 RY*(12)Br15 261 0.000005330 - 0.157612508
244 RY*(13)Br15 262 0.000002142 - 3.256860229
245 RY*(14)Br15 263 0.000000300 - 10.977446149
246 RY*(15)Br15 264 0.000000002 - 284.548841863
247 RY*(16)Br15 265 0.000000000 - 964.465999481
248 RY*(17)Br15 266 0.000001102 - 1.061728147
249 RY*(18)Br15 267 0.000002450 - 3.443599751
250 RY*(19)Br15 268 0.000000383 - 10.837625960
251 RY*(20)Br15 269 0.000000001 - 284.531829813
252 RY*(21)Br15 270 0.000000885 - 13.464608372
253 RY*(22)Br15 271 0.000000183 - 1.780944124
254 RY*(23)Br15 272 0.000000279 - 5.951875511
255 RY*(24)Br15 273 0.000004541 - 0.582054667
256 RY*(25)Br15 274 0.000003339 - 1.607914058
257 RY*(26)Br15 275 0.000000242 - 6.023891302
258 RY*(27)Br15 276 0.000003332 - 3.698249990
259 RY*(28)Br15 277 0.000002088 - 1.796329365
260 RY*(29)Br15 278 0.000000227 - 6.045731771
261 RY*(30)Br15 279 0.000000481 - 10.318180421
262 RY*(31)Br15 280 0.000000773 - 1.737773154
263 RY*(32)Br15 281 0.000000229 - 6.031934533
264 RY*(33)Br15 282 0.000000003 - 284.558431205
265 RY*(34)Br15 283 0.000000395 - 1.689955272
266 RY*(35)Br15 284 0.000000234 - 5.956613213
267 BD*(1)C1-C2 0.022237521 - 0.250641463
268 BD*(1)C1-C6 0.022237521 - 0.250641463
269 BD*(1)C1-H14 0.023295870 - 0.222402114
270 BD*(1)C1-Br15 0.042120914 - -0.128944548
271 BD*(1)C2-C3 0.012865507 - 0.437085914
272 BD*(2)C2-C3 0.083276851 - -0.147534589
273 BD*(1)C2-H13 0.012352374 - 0.263849593
274 BD*(1)C3-C4 0.025396831 - 0.294502577
275 BD*(1)C3-H12 0.014206569 - 0.239412086
276 BD*(1)C4-C5 0.025396831 - 0.294502577
277 BD*(1)C4-N9 0.015291295 - 0.315896222
278 BD*(2)C4-N9 0.383724701 - -0.226275487
279 BD*(1)C5-C6 0.012865507 - 0.437085914
280 BD*(2)C5-C6 0.083276851 - -0.147534589
281 BD*(1)C5-H8 0.014206569 - 0.239412086
282 BD*(1)C6-H7 0.012352374 - 0.263849593
283 BD*(1)N9-H10 0.009601445 - 0.203600800
284 BD*(1)N9-H11 0.009601445 - 0.203600800

Quote

It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington