WebMO Job Summary

165342: C7H5NF3(-1) para benzyne + NH2 anion, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C7H5F3N(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -624.228867551 Hartree
Dipole Moment 5.4155 Debye
Server class (166222)
CPU time 491.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.8487223 0.09502314765
b 0.6304889 0.02103084595
c 0.5683420 0.01895784850

Partial Charges

Atom Symbol Charge
1 C 0.989678  
2 C 0.214872  
3 C -0.566451  
4 C -0.466251  
5 C -0.222244  
6 C 0.595926  
7 C -0.663469  
8 H 0.058945  
9 N -0.395999  
10 H 0.208572  
11 H 0.173609  
12 H 0.029743  
13 H 0.057391  
14 F -0.383046  
15 F -0.317457  
16 F -0.313820  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -24.57793
2 - 2 - -24.57086
3 - 2 - -24.56938
4 - 2 - -14.16162
5 - 2 - -10.28293
6 - 2 - -10.0421
7 - 2 - -10.02761
8 - 2 - -10.027
9 - 2 - -10.01583
10 - 2 - -10.00618
11 - 2 - -9.95188
12 - 2 - -1.17179
13 - 2 - -1.08837
14 - 2 - -1.08104
15 - 2 - -0.75606
16 - 2 - -0.69382
17 - 2 - -0.61459
18 - 2 - -0.57285
19 - 2 - -0.54402
20 - 2 - -0.46731
21 - 2 - -0.46423
22 - 2 - -0.4533
23 - 2 - -0.43574
24 - 2 - -0.3919
25 - 2 - -0.35337
26 - 2 - -0.35066
27 - 2 - -0.33747
28 - 2 - -0.33359
29 - 2 - -0.29851
30 - 2 - -0.29561
31 - 2 - -0.28952
32 - 2 - -0.2773
33 - 2 - -0.26527
34 - 2 - -0.26021
35 - 2 - -0.23426
36 - 2 - -0.22209
37 - 2 - -0.19252
38 - 2 - -0.16086
39 - 2 - -0.08902
40 - 2 - -0.05682
41 - 2 - -0.0115
42 - 0 - 0.1138
43 - 0 - 0.12732
44 - 0 - 0.13575
45 - 0 - 0.14037
46 - 0 - 0.14788
47 - 0 - 0.1554
48 - 0 - 0.16079
49 - 0 - 0.16267
50 - 0 - 0.18265
51 - 0 - 0.18872
52 - 0 - 0.1933
53 - 0 - 0.19984
54 - 0 - 0.21375
55 - 0 - 0.21605
56 - 0 - 0.23647
57 - 0 - 0.24058
58 - 0 - 0.24582
59 - 0 - 0.24927
60 - 0 - 0.25599
61 - 0 - 0.2599
62 - 0 - 0.26807
63 - 0 - 0.2748
64 - 0 - 0.28272
65 - 0 - 0.28572
66 - 0 - 0.29121
67 - 0 - 0.29351
68 - 0 - 0.30663
69 - 0 - 0.3078
70 - 0 - 0.31401
71 - 0 - 0.32423
72 - 0 - 0.331
73 - 0 - 0.33531
74 - 0 - 0.34345
75 - 0 - 0.34684
76 - 0 - 0.35128
77 - 0 - 0.3547
78 - 0 - 0.36301
79 - 0 - 0.36551
80 - 0 - 0.37112
81 - 0 - 0.37828
82 - 0 - 0.3905
83 - 0 - 0.395
84 - 0 - 0.39811
85 - 0 - 0.40436
86 - 0 - 0.41541
87 - 0 - 0.42643
88 - 0 - 0.44383
89 - 0 - 0.45518
90 - 0 - 0.45878
91 - 0 - 0.46963
92 - 0 - 0.48113
93 - 0 - 0.49014
94 - 0 - 0.49616
95 - 0 - 0.50344
96 - 0 - 0.50941
97 - 0 - 0.53705
98 - 0 - 0.54656
99 - 0 - 0.55268
100 - 0 - 0.56528
101 - 0 - 0.57952
102 - 0 - 0.61808
103 - 0 - 0.63036
104 - 0 - 0.64194
105 - 0 - 0.64357
106 - 0 - 0.67183
107 - 0 - 0.68099
108 - 0 - 0.69452
109 - 0 - 0.70251
110 - 0 - 0.70921
111 - 0 - 0.71966
112 - 0 - 0.72639
113 - 0 - 0.73578
114 - 0 - 0.73882
115 - 0 - 0.75813
116 - 0 - 0.76924
117 - 0 - 0.77589
118 - 0 - 0.78768
119 - 0 - 0.7989
120 - 0 - 0.81606
121 - 0 - 0.82565
122 - 0 - 0.83851
123 - 0 - 0.84101
124 - 0 - 0.8525
125 - 0 - 0.86673
126 - 0 - 0.87348
127 - 0 - 0.8816
128 - 0 - 0.89079
129 - 0 - 0.90816
130 - 0 - 0.91814
131 - 0 - 0.93406
132 - 0 - 0.94256
133 - 0 - 0.9526
134 - 0 - 0.96
135 - 0 - 0.97478
136 - 0 - 0.99016
137 - 0 - 0.99309
138 - 0 - 1.00683
139 - 0 - 1.02554
140 - 0 - 1.02931
141 - 0 - 1.0455
142 - 0 - 1.04858
143 - 0 - 1.06629
144 - 0 - 1.1211
145 - 0 - 1.15176
146 - 0 - 1.18319
147 - 0 - 1.20021
148 - 0 - 1.20468
149 - 0 - 1.25153
150 - 0 - 1.26245
151 - 0 - 1.29596
152 - 0 - 1.30668
153 - 0 - 1.33802
154 - 0 - 1.35407
155 - 0 - 1.37497
156 - 0 - 1.39065
157 - 0 - 1.39784
158 - 0 - 1.41455
159 - 0 - 1.43461
160 - 0 - 1.44444
161 - 0 - 1.46701
162 - 0 - 1.47423
163 - 0 - 1.48837
164 - 0 - 1.50041
165 - 0 - 1.5038
166 - 0 - 1.5248
167 - 0 - 1.53498
168 - 0 - 1.54958
169 - 0 - 1.55293
170 - 0 - 1.56843
171 - 0 - 1.57218
172 - 0 - 1.58401
173 - 0 - 1.6077
174 - 0 - 1.61249
175 - 0 - 1.62356
176 - 0 - 1.63694
177 - 0 - 1.64556
178 - 0 - 1.65915
179 - 0 - 1.67918
180 - 0 - 1.69976
181 - 0 - 1.78959
182 - 0 - 1.79481
183 - 0 - 1.81624
184 - 0 - 1.82056
185 - 0 - 1.83791
186 - 0 - 1.87033
187 - 0 - 1.90939
188 - 0 - 1.94096
189 - 0 - 1.98217
190 - 0 - 2.03421
191 - 0 - 2.04331
192 - 0 - 2.05512
193 - 0 - 2.07535
194 - 0 - 2.08169
195 - 0 - 2.10707
196 - 0 - 2.10833
197 - 0 - 2.13205
198 - 0 - 2.13607
199 - 0 - 2.18597
200 - 0 - 2.19914
201 - 0 - 2.26828
202 - 0 - 2.27823
203 - 0 - 2.29399
204 - 0 - 2.29659
205 - 0 - 2.32105
206 - 0 - 2.36365
207 - 0 - 2.42073
208 - 0 - 2.44138
209 - 0 - 2.45327
210 - 0 - 2.48934
211 - 0 - 2.60528
212 - 0 - 2.61705
213 - 0 - 2.67794
214 - 0 - 2.68607
215 - 0 - 2.69272
216 - 0 - 2.71284
217 - 0 - 2.74808
218 - 0 - 2.76512
219 - 0 - 2.77854
220 - 0 - 2.82059
221 - 0 - 2.83254
222 - 0 - 2.87157
223 - 0 - 2.89858
224 - 0 - 2.92528
225 - 0 - 2.95226
226 - 0 - 2.98519
227 - 0 - 2.99391
228 - 0 - 3.01455
229 - 0 - 3.04991
230 - 0 - 3.11051
231 - 0 - 3.12103
232 - 0 - 3.20564
233 - 0 - 3.23103
234 - 0 - 3.25831
235 - 0 - 3.29421
236 - 0 - 3.31019
237 - 0 - 3.31528
238 - 0 - 3.34367
239 - 0 - 3.36428
240 - 0 - 3.37596
241 - 0 - 3.42798
242 - 0 - 3.4588
243 - 0 - 3.47053
244 - 0 - 3.49368
245 - 0 - 3.51533
246 - 0 - 3.56247
247 - 0 - 3.57108
248 - 0 - 3.58299
249 - 0 - 3.59432
250 - 0 - 3.62187
251 - 0 - 3.62622
252 - 0 - 3.65902
253 - 0 - 3.66435
254 - 0 - 3.68182
255 - 0 - 3.70675
256 - 0 - 3.73361
257 - 0 - 3.75883
258 - 0 - 3.76372
259 - 0 - 3.77321
260 - 0 - 3.78853
261 - 0 - 3.80269
262 - 0 - 3.82326
263 - 0 - 3.84946
264 - 0 - 3.86386
265 - 0 - 3.89615
266 - 0 - 3.95171
267 - 0 - 3.95608
268 - 0 - 3.98712
269 - 0 - 4.02323
270 - 0 - 4.07361
271 - 0 - 4.10413
272 - 0 - 4.12388
273 - 0 - 4.1546
274 - 0 - 4.21011
275 - 0 - 4.23672
276 - 0 - 4.27522
277 - 0 - 4.32012
278 - 0 - 4.32592
279 - 0 - 4.37537
280 - 0 - 4.47091
281 - 0 - 4.60575
282 - 0 - 4.80094
283 - 0 - 4.89663
284 - 0 - 4.97091
285 - 0 - 5.00488
286 - 0 - 5.1383
287 - 0 - 5.16556
288 - 0 - 5.23072
289 - 0 - 5.30237
290 - 0 - 5.39187
291 - 0 - 5.4727
292 - 0 - 5.49151
293 - 0 - 6.45494
294 - 0 - 6.49066
295 - 0 - 6.51498
296 - 0 - 6.52768
297 - 0 - 6.55226
298 - 0 - 6.58802
299 - 0 - 6.63418
300 - 0 - 6.80746
301 - 0 - 6.88453
302 - 0 - 9.14361
303 - 0 - 9.16374
304 - 0 - 9.17654
305 - 0 - 9.26908
306 - 0 - 9.28216
307 - 0 - 9.28618
308 - 0 - 9.3013
309 - 0 - 9.37552
310 - 0 - 9.41139
311 - 0 - 9.58485
312 - 0 - 9.71224
313 - 0 - 9.72603
314 - 0 - 9.79313
315 - 0 - 9.89539
316 - 0 - 9.95197
317 - 0 - 23.80518
318 - 0 - 24.001
319 - 0 - 24.16028
320 - 0 - 24.19519
321 - 0 - 24.23559
322 - 0 - 24.24057
323 - 0 - 24.32358
324 - 0 - 35.84098
325 - 0 - 66.95493
326 - 0 - 66.9832
327 - 0 - 67.02777
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 1.08511  
2 C -0.24919  
3 C -0.21210  
4 C -0.29594  
5 C 0.11257  
6 C -0.44320  
7 C -0.23407  
8 H 0.17133  
9 N -0.84017  
10 H 0.36605  
11 H 0.33949  
12 H 0.17208  
13 H 0.19453  
14 F -0.38828  
15 F -0.38783  
16 F -0.39039  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998955575 - -10.190697874
2 C1 Val(2S) 0.801266595 - -0.119076392
3 C1 Ryd(3S) 0.003767754 - 1.091842003
4 C1 Ryd(4S) 0.000101969 - 5.402996067
5 C1 Ryd(5S) 0.000045376 - 17.941475359
6 C1 Val(2p) 0.900767024 - 0.005968737
7 C1 Ryd(4p) 0.009058904 - 1.448220028
8 C1 Ryd(3p) 0.000625771 - 0.520607972
9 C1 Ryd(5p) 0.000179964 - 1.912845067
10 C1 Val(2p) 0.564588965 - 0.013926996
11 C1 Ryd(4p) 0.012356116 - 1.370020363
12 C1 Ryd(3p) 0.000435396 - 0.661131653
13 C1 Ryd(5p) 0.000125041 - 2.246029940
14 C1 Val(2p) 0.597313596 - 0.013629793
15 C1 Ryd(4p) 0.010088648 - 1.270481984
16 C1 Ryd(3p) 0.000448737 - 0.556016061
17 C1 Ryd(5p) 0.000117394 - 2.292584545
18 C1 Ryd(3d) 0.001937401 - 3.046062810
19 C1 Ryd(4d) 0.000202065 - 3.270276734
20 C1 Ryd(3d) 0.002970095 - 2.703134880
21 C1 Ryd(4d) 0.000178680 - 3.073400488
22 C1 Ryd(3d) 0.003248414 - 2.741361273
23 C1 Ryd(4d) 0.000242260 - 2.989973384
24 C1 Ryd(3d) 0.002443575 - 2.995000300
25 C1 Ryd(4d) 0.000203751 - 3.169529724
26 C1 Ryd(3d) 0.002987850 - 2.823987607
27 C1 Ryd(4d) 0.000228136 - 3.145740023
28 C2 Cor(1S) 1.998805833 - -9.882334808
29 C2 Val(2S) 0.897071303 - 0.004401814
30 C2 Ryd(3S) 0.001093428 - 1.161005386
31 C2 Ryd(4S) 0.000140792 - 1.188668397
32 C2 Ryd(5S) 0.000008902 - 21.840607719
33 C2 Val(2p) 1.039134816 - 0.058350286
34 C2 Ryd(3p) 0.005738960 - 0.961948830
35 C2 Ryd(4p) 0.001096209 - 1.297991585
36 C2 Ryd(5p) 0.000111179 - 3.352181292
37 C2 Val(2p) 1.139203582 - 0.072601896
38 C2 Ryd(4p) 0.004399657 - 1.095620438
39 C2 Ryd(3p) 0.003120725 - 0.829812301
40 C2 Ryd(5p) 0.000230418 - 3.686249611
41 C2 Val(2p) 1.146796882 - 0.036025457
42 C2 Ryd(4p) 0.002889644 - 0.597552874
43 C2 Ryd(3p) 0.000795040 - 0.546739846
44 C2 Ryd(5p) 0.000028303 - 2.988931228
45 C2 Ryd(3d) 0.001025451 - 2.079520125
46 C2 Ryd(4d) 0.000652419 - 3.874653526
47 C2 Ryd(3d) 0.001279110 - 1.197298436
48 C2 Ryd(4d) 0.000149521 - 3.643151691
49 C2 Ryd(3d) 0.000394584 - 1.198705057
50 C2 Ryd(4d) 0.000365210 - 3.585689618
51 C2 Ryd(3d) 0.001784949 - 2.150858119
52 C2 Ryd(4d) 0.000785079 - 3.822467996
53 C2 Ryd(3d) 0.002008036 - 1.786911729
54 C2 Ryd(4d) 0.000078266 - 3.729628098
55 C3 Cor(1S) 1.999060022 - -9.877519711
56 C3 Val(2S) 0.932128547 - -0.004710039
57 C3 Ryd(4S) 0.001502747 - 1.424504028
58 C3 Ryd(3S) 0.000223528 - 0.740460386
59 C3 Ryd(5S) 0.000017941 - 21.704471255
60 C3 Val(2p) 1.091757442 - 0.092711137
61 C3 Ryd(4p) 0.004058636 - 1.133895049
62 C3 Ryd(3p) 0.000237002 - 0.671178513
63 C3 Ryd(5p) 0.000149872 - 3.623729764
64 C3 Val(2p) 1.133547825 - 0.097348820
65 C3 Ryd(4p) 0.005173281 - 1.202736036
66 C3 Ryd(3p) 0.000396282 - 0.578618293
67 C3 Ryd(5p) 0.000089941 - 3.554302432
68 C3 Val(2p) 1.035463842 - 0.037093646
69 C3 Ryd(4p) 0.002066023 - 0.677516178
70 C3 Ryd(3p) 0.001028284 - 0.449085508
71 C3 Ryd(5p) 0.000026298 - 2.951720605
72 C3 Ryd(3d) 0.000821242 - 2.276296143
73 C3 Ryd(4d) 0.000657705 - 3.831991537
74 C3 Ryd(3d) 0.000471876 - 1.510716433
75 C3 Ryd(4d) 0.000215890 - 3.241958486
76 C3 Ryd(3d) 0.000320985 - 1.478421870
77 C3 Ryd(4d) 0.000115123 - 3.210427129
78 C3 Ryd(3d) 0.000726343 - 2.252242505
79 C3 Ryd(4d) 0.000432479 - 3.815883596
80 C3 Ryd(3d) 0.001369757 - 1.995203548
81 C3 Ryd(4d) 0.000039136 - 3.533595753
82 C4 Cor(1S) 1.999004982 - -9.867479276
83 C4 Val(2S) 0.939069485 - -0.001900249
84 C4 Ryd(4S) 0.001536680 - 1.370715336
85 C4 Ryd(3S) 0.000040258 - 0.708582211
86 C4 Ryd(5S) 0.000008645 - 21.990150826
87 C4 Val(2p) 1.096239005 - 0.096553741
88 C4 Ryd(4p) 0.004875498 - 1.082042135
89 C4 Ryd(3p) 0.000487960 - 0.839931761
90 C4 Ryd(5p) 0.000092190 - 3.298796223
91 C4 Val(2p) 1.141636543 - 0.094917509
92 C4 Ryd(4p) 0.005346529 - 1.286143158
93 C4 Ryd(3p) 0.000663493 - 0.823823852
94 C4 Ryd(5p) 0.000103393 - 3.226754020
95 C4 Val(2p) 1.097740051 - 0.039771596
96 C4 Ryd(4p) 0.002854977 - 0.650663731
97 C4 Ryd(3p) 0.001092038 - 0.598655291
98 C4 Ryd(5p) 0.000032356 - 2.805179563
99 C4 Ryd(3d) 0.000917420 - 2.195848791
100 C4 Ryd(4d) 0.000662387 - 3.832443616
101 C4 Ryd(3d) 0.000206237 - 1.500830000
102 C4 Ryd(4d) 0.000226800 - 3.255628584
103 C4 Ryd(3d) 0.000429552 - 1.467703189
104 C4 Ryd(4d) 0.000062946 - 3.225774638
105 C4 Ryd(3d) 0.000854072 - 2.248699878
106 C4 Ryd(4d) 0.000357623 - 3.799430548
107 C4 Ryd(3d) 0.001365317 - 2.017815170
108 C4 Ryd(4d) 0.000035592 - 3.559247654
109 C5 Cor(1S) 1.998968510 - -9.902560512
110 C5 Val(2S) 0.876078386 - 0.021940523
111 C5 Ryd(4S) 0.003482864 - 1.105798830
112 C5 Ryd(3S) 0.001054077 - 1.103344752
113 C5 Ryd(5S) 0.000056618 - 21.273991191
114 C5 Val(2p) 0.890169337 - 0.119840301
115 C5 Ryd(4p) 0.007095677 - 1.094482507
116 C5 Ryd(3p) 0.000563267 - 0.790894883
117 C5 Ryd(5p) 0.000196832 - 3.682204638
118 C5 Val(2p) 1.130089728 - 0.096914839
119 C5 Ryd(4p) 0.006431008 - 1.122547852
120 C5 Ryd(3p) 0.000237584 - 0.583190752
121 C5 Ryd(5p) 0.000168463 - 3.709495072
122 C5 Val(2p) 0.965058998 - 0.059472448
123 C5 Ryd(4p) 0.001132954 - 0.725444516
124 C5 Ryd(3p) 0.000719812 - 0.459437401
125 C5 Ryd(5p) 0.000023430 - 2.944468050
126 C5 Ryd(3d) 0.000745221 - 2.530083295
127 C5 Ryd(4d) 0.000414601 - 3.533635277
128 C5 Ryd(3d) 0.000609164 - 2.244770141
129 C5 Ryd(4d) 0.000321909 - 2.635971793
130 C5 Ryd(3d) 0.000275366 - 2.217666822
131 C5 Ryd(4d) 0.000091815 - 2.735470285
132 C5 Ryd(3d) 0.001324967 - 2.553751316
133 C5 Ryd(4d) 0.000596952 - 3.558887763
134 C5 Ryd(3d) 0.001037859 - 2.573040127
135 C5 Ryd(4d) 0.000479649 - 3.169999521
136 C6 Cor(1S) 1.999112818 - -9.802715882
137 C6 Val(2S) 1.201612222 - -0.019054073
138 C6 Ryd(3S) 0.025406395 - 0.592378412
139 C6 Ryd(4S) 0.000187930 - 1.560681490
140 C6 Ryd(5S) 0.000006400 - 22.696283927
141 C6 Val(2p) 1.084901984 - 0.180445916
142 C6 Ryd(4p) 0.009879435 - 1.062748778
143 C6 Ryd(3p) 0.000411140 - 0.675675764
144 C6 Ryd(5p) 0.000097638 - 3.738175301
145 C6 Val(2p) 1.324249345 - 0.135060462
146 C6 Ryd(4p) 0.007778107 - 1.025945868
147 C6 Ryd(3p) 0.000201600 - 0.589447776
148 C6 Ryd(5p) 0.000055424 - 3.588342365
149 C6 Val(2p) 0.773228894 - 0.127236547
150 C6 Ryd(4p) 0.000669759 - 0.782675253
151 C6 Ryd(3p) 0.000440443 - 0.474936067
152 C6 Ryd(5p) 0.000013295 - 2.977753894
153 C6 Ryd(3d) 0.004245275 - 1.770114755
154 C6 Ryd(4d) 0.000485792 - 3.927127681
155 C6 Ryd(3d) 0.000600087 - 1.272815629
156 C6 Ryd(4d) 0.000159317 - 3.587307091
157 C6 Ryd(3d) 0.002107069 - 1.243639669
158 C6 Ryd(4d) 0.000049184 - 3.587575036
159 C6 Ryd(3d) 0.002724912 - 1.958133613
160 C6 Ryd(4d) 0.000371472 - 3.984996934
161 C6 Ryd(3d) 0.004192270 - 1.639144364
162 C6 Ryd(4d) 0.000010395 - 3.734220850
163 C7 Cor(1S) 1.999119974 - -9.861162048
164 C7 Val(2S) 0.958139458 - -0.005042999
165 C7 Ryd(4S) 0.001812123 - 1.129404915
166 C7 Ryd(3S) 0.000124503 - 0.988646188
167 C7 Ryd(5S) 0.000015545 - 22.090509791
168 C7 Val(2p) 1.145957021 - 0.104878675
169 C7 Ryd(4p) 0.007599246 - 1.109322397
170 C7 Ryd(3p) 0.000235653 - 0.964096426
171 C7 Ryd(5p) 0.000163966 - 3.387750368
172 C7 Val(2p) 1.096484269 - 0.124584716
173 C7 Ryd(3p) 0.007531264 - 0.966289677
174 C7 Ryd(4p) 0.000347746 - 1.059063329
175 C7 Ryd(5p) 0.000123278 - 3.322038646
176 C7 Val(2p) 1.008638406 - 0.059919503
177 C7 Ryd(4p) 0.001663966 - 0.682885039
178 C7 Ryd(3p) 0.000625901 - 0.628033102
179 C7 Ryd(5p) 0.000007323 - 2.823738874
180 C7 Ryd(3d) 0.000839882 - 2.198712864
181 C7 Ryd(4d) 0.000752542 - 3.874995900
182 C7 Ryd(3d) 0.000449021 - 1.541621834
183 C7 Ryd(4d) 0.000084866 - 3.269313685
184 C7 Ryd(3d) 0.000285642 - 1.512363259
185 C7 Ryd(4d) 0.000118226 - 3.212494289
186 C7 Ryd(3d) 0.000922121 - 2.113832686
187 C7 Ryd(4d) 0.000362835 - 3.786821632
188 C7 Ryd(3d) 0.001578273 - 1.899519707
189 C7 Ryd(4d) 0.000087708 - 3.549312061
190 H8 Val(1S) 0.826173263 - 0.206667184
191 H8 Ryd(2S) 0.001559965 - 1.176027050
192 H8 Ryd(3S) 0.000181183 - 2.120141354
193 H8 Ryd(2p) 0.000156826 - 2.858805351
194 H8 Ryd(2p) 0.000372648 - 2.957143482
195 H8 Ryd(2p) 0.000226228 - 2.071465634
196 N9 Cor(1S) 1.999450632 - -13.986724395
197 N9 Val(2S) 1.384864870 - -0.415941908
198 N9 Ryd(3S) 0.004675621 - 0.650605288
199 N9 Ryd(4S) 0.000146661 - 2.112571121
200 N9 Ryd(5S) 0.000002301 - 35.163876031
201 N9 Val(2p) 1.338527547 - -0.064301833
202 N9 Ryd(3p) 0.003130230 - 0.749651993
203 N9 Ryd(4p) 0.000313906 - 0.875096628
204 N9 Ryd(5p) 0.000041910 - 4.501661237
205 N9 Val(2p) 1.371780403 - -0.046716849
206 N9 Ryd(3p) 0.004173283 - 0.768628848
207 N9 Ryd(4p) 0.000702871 - 1.022294634
208 N9 Ryd(5p) 0.000011161 - 4.668446248
209 N9 Val(2p) 1.711404387 - -0.080561344
210 N9 Ryd(3p) 0.007966365 - 0.561581082
211 N9 Ryd(4p) 0.000465467 - 0.855747821
212 N9 Ryd(5p) 0.000018471 - 4.084963745
213 N9 Ryd(3d) 0.000374088 - 1.659720185
214 N9 Ryd(4d) 0.000133534 - 5.180702531
215 N9 Ryd(3d) 0.001874527 - 1.522032970
216 N9 Ryd(4d) 0.000045221 - 5.043944786
217 N9 Ryd(3d) 0.004061908 - 1.602799837
218 N9 Ryd(4d) 0.000022031 - 5.097601252
219 N9 Ryd(3d) 0.002617416 - 1.861868547
220 N9 Ryd(4d) 0.000029135 - 5.232375744
221 N9 Ryd(3d) 0.003287173 - 1.560923235
222 N9 Ryd(4d) 0.000052682 - 5.045272022
223 H10 Val(1S) 0.625591360 - 0.239033872
224 H10 Ryd(2S) 0.006982912 - 0.545219748
225 H10 Ryd(3S) 0.000607539 - 2.361011705
226 H10 Ryd(2p) 0.000186622 - 2.339963807
227 H10 Ryd(2p) 0.000238700 - 2.875313163
228 H10 Ryd(2p) 0.000339441 - 2.158832541
229 H11 Val(1S) 0.657883802 - 0.209222080
230 H11 Ryd(2S) 0.001165271 - 0.683066438
231 H11 Ryd(3S) 0.000491748 - 2.451634945
232 H11 Ryd(2p) 0.000251600 - 2.359346212
233 H11 Ryd(2p) 0.000216913 - 2.584937272
234 H11 Ryd(2p) 0.000502764 - 2.396557648
235 H12 Val(1S) 0.823836277 - 0.171292193
236 H12 Ryd(2S) 0.003309762 - 0.594547994
237 H12 Ryd(3S) 0.000171938 - 2.464177378
238 H12 Ryd(2p) 0.000105937 - 2.824656545
239 H12 Ryd(2p) 0.000245410 - 2.974083188
240 H12 Ryd(2p) 0.000254280 - 2.084951612
241 H13 Val(1S) 0.803827798 - 0.183394885
242 H13 Ryd(2S) 0.000667470 - 1.599152281
243 H13 Ryd(3S) 0.000225254 - 1.685283640
244 H13 Ryd(2p) 0.000160892 - 2.808521113
245 H13 Ryd(2p) 0.000331319 - 2.977951917
246 H13 Ryd(2p) 0.000254591 - 2.079697579
247 F14 Cor(1S) 1.999918285 - -24.317582971
248 F14 Val(2S) 1.851303329 - -1.177309843
249 F14 Ryd(3S) 0.000955172 - 1.169753676
250 F14 Ryd(4S) 0.000244188 - 2.513231163
251 F14 Ryd(5S) 0.000000215 - 66.694908840
252 F14 Val(2p) 1.898514426 - -0.312524940
253 F14 Ryd(3p) 0.001274559 - 0.734180188
254 F14 Ryd(4p) 0.000068054 - 1.642334615
255 F14 Ryd(5p) 0.000021150 - 6.294896726
256 F14 Val(2p) 1.686177958 - -0.322443839
257 F14 Ryd(3p) 0.000644636 - 0.596014275
258 F14 Ryd(4p) 0.000222293 - 1.776205310
259 F14 Ryd(5p) 0.000043001 - 6.297754875
260 F14 Val(2p) 1.942830882 - -0.309869574
261 F14 Ryd(3p) 0.000763486 - 0.566393358
262 F14 Ryd(4p) 0.000056850 - 1.645358640
263 F14 Ryd(5p) 0.000003162 - 6.257793214
264 F14 Ryd(3d) 0.001446898 - 2.768235467
265 F14 Ryd(4d) 0.000015429 - 9.467802394
266 F14 Ryd(3d) 0.000355416 - 2.248186820
267 F14 Ryd(4d) 0.000004107 - 9.200931149
268 F14 Ryd(3d) 0.001261867 - 2.487039498
269 F14 Ryd(4d) 0.000013835 - 9.353837277
270 F14 Ryd(3d) 0.001532216 - 2.677632959
271 F14 Ryd(4d) 0.000016087 - 9.445522701
272 F14 Ryd(3d) 0.000581342 - 2.459719677
273 F14 Ryd(4d) 0.000009759 - 9.311373870
274 F15 Cor(1S) 1.999918962 - -24.311443689
275 F15 Val(2S) 1.855562256 - -1.171303473
276 F15 Ryd(3S) 0.000746491 - 1.050681405
277 F15 Ryd(4S) 0.000407393 - 2.308108080
278 F15 Ryd(5S) 0.000000180 - 66.724462091
279 F15 Val(2p) 1.899095855 - -0.304507165
280 F15 Ryd(3p) 0.001292336 - 0.654010787
281 F15 Ryd(4p) 0.000053378 - 1.866918147
282 F15 Ryd(5p) 0.000021900 - 6.151046211
283 F15 Val(2p) 1.850851188 - -0.306490973
284 F15 Ryd(3p) 0.000666713 - 0.617964372
285 F15 Ryd(4p) 0.000105381 - 1.896996237
286 F15 Ryd(5p) 0.000022312 - 6.130530465
287 F15 Val(2p) 1.772809280 - -0.310269511
288 F15 Ryd(3p) 0.000823757 - 0.602217997
289 F15 Ryd(4p) 0.000148140 - 1.908611072
290 F15 Ryd(5p) 0.000022816 - 6.070588843
291 F15 Ryd(3d) 0.000685652 - 2.419302256
292 F15 Ryd(4d) 0.000006341 - 9.297023280
293 F15 Ryd(3d) 0.001073317 - 2.585802190
294 F15 Ryd(4d) 0.000011869 - 9.379678315
295 F15 Ryd(3d) 0.001394203 - 2.685063965
296 F15 Ryd(4d) 0.000020489 - 9.434728075
297 F15 Ryd(3d) 0.000723321 - 2.392842980
298 F15 Ryd(4d) 0.000009018 - 9.298198879
299 F15 Ryd(3d) 0.001340831 - 2.592187651
300 F15 Ryd(4d) 0.000016035 - 9.400293849
301 F16 Cor(1S) 1.999920265 - -24.311112774
302 F16 Val(2S) 1.857563801 - -1.170254590
303 F16 Ryd(4S) 0.000414096 - 2.268986316
304 F16 Ryd(3S) 0.000137075 - 1.574588829
305 F16 Ryd(5S) 0.000000167 - 66.712697287
306 F16 Val(2p) 1.908087277 - -0.302883664
307 F16 Ryd(3p) 0.001240788 - 0.639078860
308 F16 Ryd(4p) 0.000055865 - 1.844624890
309 F16 Ryd(5p) 0.000021906 - 6.168192214
310 F16 Val(2p) 1.893283963 - -0.303481390
311 F16 Ryd(3p) 0.000641647 - 0.637952174
312 F16 Ryd(4p) 0.000094054 - 1.838604439
313 F16 Ryd(5p) 0.000020038 - 6.133717508
314 F16 Val(2p) 1.722541547 - -0.311515053
315 F16 Ryd(3p) 0.000831389 - 0.591831661
316 F16 Ryd(4p) 0.000146072 - 1.907801899
317 F16 Ryd(5p) 0.000026798 - 6.136555497
318 F16 Ryd(3d) 0.000475550 - 2.340092020
319 F16 Ryd(4d) 0.000004386 - 9.256619080
320 F16 Ryd(3d) 0.001349330 - 2.578409143
321 F16 Ryd(4d) 0.000012086 - 9.389591617
322 F16 Ryd(3d) 0.001394032 - 2.606878984
323 F16 Ryd(4d) 0.000018007 - 9.405237892
324 F16 Ryd(3d) 0.000474804 - 2.339709575
325 F16 Ryd(4d) 0.000006465 - 9.267429354
326 F16 Ryd(3d) 0.001608190 - 2.681136959
327 F16 Ryd(4d) 0.000021040 - 9.442052120

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(39.47%)p1.53(60.49%)d0.00(0.04%) 1.038716476 - -0.021287370
2 BD(1)C2(C1) 2s(27.38%)p2.65(72.51%)d0.00(0.11%) 0.998054621 - 0.006646601
3 BD(1)C1(F14) 1s(20.25%)p3.92(79.43%)d0.02(0.32%) 0.596706396 - -0.007283015
4 BD(1)F14(C1) 14s(27.60%)p2.62(72.27%)d0.00(0.13%) 1.488686544 - -0.543062782
5 BD(1)C1(F15) 1s(20.14%)p3.95(79.51%)d0.02(0.35%) 0.613196256 - -0.007028206
6 BD(1)F15(C1) 15s(26.82%)p2.72(73.06%)d0.00(0.13%) 1.490027771 - -0.529298209
7 BD(1)C1(F16) 1s(20.04%)p3.97(79.62%)d0.02(0.34%) 0.617065312 - -0.007957489
8 BD(1)F16(C1) 16s(26.53%)p2.76(73.34%)d0.00(0.13%) 1.491912722 - -0.525842299
9 BD(1)C2(C3) 2s(36.13%)p1.77(63.79%)d0.00(0.08%) 1.019810454 - 0.076165831
10 BD(1)C3(C2) 3s(35.34%)p1.83(64.55%)d0.00(0.11%) 0.974231533 - 0.098810514
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.05%) 1.147458136 - 0.035998580
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.036025388 - 0.036443872
13 BD(1)C2(C7) 2s(36.34%)p1.75(63.59%)d0.00(0.07%) 1.061264537 - 0.066120249
14 BD(1)C7(C2) 7s(34.42%)p1.90(65.47%)d0.00(0.11%) 0.951822642 - 0.111058298
15 BD(1)C3(C4) 3s(36.42%)p1.74(63.47%)d0.00(0.11%) 0.999833980 - 0.088290933
16 BD(1)C4(C3) 4s(36.01%)p1.77(63.88%)d0.00(0.11%) 0.989867906 - 0.094501101
17 BD(1)C3(H13) 3s(28.08%)p2.56(71.87%)d0.00(0.05%) 1.188839436 - 0.017171337
18 BD(1)H13(C3) 13s(99.96%)p0.00(0.04%) 0.804187009 - 0.185988189
19 BD(1)C4(C5) 4s(36.37%)p1.75(63.54%)d0.00(0.09%) 1.018097377 - 0.092413045
20 BD(1)C5(C4) 5s(35.52%)p1.81(64.40%)d0.00(0.08%) 1.002527208 - 0.093381159
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.02%) 1.099814187 - 0.037692063
22 BD(2)C5(C4) 5s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.965778894 - 0.059465530
23 BD(1)C4(H12) 4s(27.48%)p2.64(72.45%)d0.00(0.06%) 1.175292980 - 0.023102175
24 BD(1)H12(C4) 12s(99.97%)p0.00(0.03%) 0.824060716 - 0.174539962
25 BD(1)C5(C6) 5s(38.29%)p1.61(61.62%)d0.00(0.09%) 1.095543814 - 0.063284562
26 BD(1)C6(C5) 6s(32.01%)p2.11(67.65%)d0.01(0.33%) 0.891257205 - 0.182672415
27 BD(1)C5(N9) 5s(25.98%)p2.85(73.93%)d0.00(0.09%) 0.803418536 - 0.095953109
28 BD(1)N9(C5) 9s(36.69%)p1.72(63.12%)d0.01(0.19%) 1.229983315 - -0.151700991
29 BD(1)C6(C7) 6s(35.83%)p1.78(63.87%)d0.01(0.29%) 0.905852824 - 0.183727353
30 BD(1)C7(C6) 7s(39.67%)p1.52(60.21%)d0.00(0.12%) 1.076070074 - 0.079288234
31 BD(2)C6(C7) 6s(0.01%)p99.99(99.66%)d22.15(0.32%) 0.776238042 - 0.130133632
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.009059890 - 0.059139070
33 BD(1)C7(H8) 7s(25.75%)p2.88(74.20%)d0.00(0.05%) 1.180484350 - 0.050575691
34 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.826535694 - 0.209957013
35 BD(1)N9(H10) 9s(24.33%)p3.10(75.43%)d0.01(0.24%) 1.379447264 - -0.145013637
36 BD(1)H10(N9) 10s(99.97%)p0.00(0.03%) 0.625681668 - 0.247284282
37 BD(1)N9(H11) 9s(23.22%)p3.30(76.55%)d0.01(0.24%) 1.338642688 - -0.139017974
38 BD(1)H11(N9) 11s(99.96%)p0.00(0.04%) 0.658110741 - 0.213411110
39 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998964046 - -10.190649839
40 CR(1)C2 s(100.00%) 1.998806607 - -9.882708369
41 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999063011 - -9.877739631
42 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999008012 - -9.867810890
43 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998973205 - -9.902608482
44 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999111244 - -9.802793762
45 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999122619 - -9.861280009
46 CR(1)N9 s(100.00%)p0.00(0.00%) 1.999447884 - -13.986851223
47 CR(1)F14 s(100.00%) 1.999918035 - -24.318259744
48 CR(1)F15 s(100.00%) 1.999918715 - -24.312129575
49 CR(1)F16 s(100.00%) 1.999920028 - -24.311793466
50 LP(1)C6 s(33.74%)p1.96(65.99%)d0.01(0.27%) 1.857626309 - -0.033214309
51 LP(1)N9 s(15.70%)p5.36(84.15%)d0.01(0.15%) 1.882288168 - -0.164251722
52 LP(1)F14 s(72.34%)p0.38(27.66%)d0.00(0.00%) 1.989974370 - -0.958729115
53 LP(2)F14 s(0.06%)p99.99(99.88%)d1.11(0.06%) 1.959972672 - -0.311070998
54 LP(3)F14 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.945860473 - -0.310552640
55 LP(1)F15 s(73.14%)p0.37(26.86%)d0.00(0.00%) 1.989894407 - -0.958216547
56 LP(2)F15 s(0.03%)p99.99(99.91%)d2.43(0.07%) 1.960805290 - -0.303078337
57 LP(3)F15 s(0.00%)p1.00(99.92%)d0.00(0.07%) 1.943132949 - -0.303327019
58 LP(1)F16 s(73.38%)p0.36(26.61%)d0.00(0.00%) 1.990003732 - -0.959290996
59 LP(2)F16 s(0.07%)p99.99(99.87%)d0.96(0.06%) 1.961214565 - -0.302323645
60 LP(3)F16 s(0.00%)p1.00(99.92%)d0.00(0.07%) 1.943807016 - -0.302077001
61 RY*(1)C1 s(0.01%)p1.00(95.56%)d0.05(4.43%) 0.012844139 - 1.308285087
62 RY*(2)C1 s(0.00%)p1.00(85.39%)d0.17(14.61%) 0.012056162 - 1.315947186
63 RY*(3)C1 s(11.51%)p7.18(82.66%)d0.51(5.83%) 0.010021277 - 1.280671249
64 RY*(4)C1 s(51.81%)p0.29(14.90%)d0.64(33.29%) 0.003709682 - 1.311777275
65 RY*(5)C1 s(0.13%)p99.99(15.67%)d99.99(84.20%) 0.003477447 - 2.329820305
66 RY*(6)C1 s(0.46%)p66.03(30.58%)d99.99(68.96%) 0.003001756 - 2.447108496
67 RY*(7)C1 s(0.02%)p91.24(1.71%)d99.99(98.27%) 0.002605859 - 2.334484023
68 RY*(8)C1 s(0.52%)p5.77(3.00%)d99.99(96.48%) 0.001526499 - 2.974860858
69 RY*(9)C1 s(35.35%)p0.77(27.25%)d1.06(37.39%) 0.000621200 - 2.353241438
70 RY*(10)C1 s(13.14%)p5.20(68.36%)d1.41(18.50%) 0.000125908 - 3.270279666
71 RY*(11)C1 s(22.16%)p2.32(51.33%)d1.20(26.51%) 0.000091312 - 4.618765481
72 RY*(12)C1 s(9.88%)p5.65(55.84%)d3.47(34.29%) 0.000056040 - 2.810552974
73 RY*(13)C1 s(0.28%)p99.99(92.40%)d26.46(7.33%) 0.000011141 - 1.105919691
74 RY*(14)C1 s(1.46%)p65.22(94.94%)d2.48(3.60%) 0.000013599 - 2.516404591
75 RY*(15)C1 s(3.22%)p1.03(3.30%)d29.05(93.48%) 0.000014181 - 3.289386047
76 RY*(16)C1 s(41.96%)p0.06(2.42%)d1.33(55.61%) 0.000016710 - 4.901522295
77 RY*(17)C1 s(12.17%)p4.48(54.47%)d2.74(33.36%) 0.000008525 - 3.453509528
78 RY*(18)C1 s(0.24%)p14.36(3.41%)d99.99(96.36%) 0.000007358 - 3.031917630
79 RY*(19)C1 s(0.06%)p99.99(85.73%)d99.99(14.21%) 0.000010718 - 1.053372538
80 RY*(20)C1 s(2.19%)p0.68(1.50%)d44.00(96.31%) 0.000003623 - 3.433850394
81 RY*(21)C1 s(80.63%)p0.13(10.77%)d0.11(8.60%) 0.000002628 - 12.035711690
82 RY*(22)C1 s(12.91%)p1.53(19.74%)d5.22(67.35%) 0.000010801 - 3.453287000
83 RY*(1)C2 s(0.98%)p93.30(91.59%)d7.56(7.42%) 0.006217271 - 1.260482337
84 RY*(2)C2 s(0.55%)p99.99(95.26%)d7.57(4.19%) 0.004105606 - 0.757932861
85 RY*(3)C2 s(3.40%)p23.67(80.38%)d4.78(16.23%) 0.003425022 - 1.207046379
86 RY*(4)C2 s(0.25%)p99.99(78.32%)d86.57(21.43%) 0.003305123 - 0.763493646
87 RY*(5)C2 s(3.17%)p11.46(36.39%)d19.04(60.44%) 0.001512057 - 1.818139785
88 RY*(6)C2 s(2.08%)p27.74(57.73%)d19.31(40.19%) 0.001255468 - 1.293565683
89 RY*(7)C2 s(56.13%)p0.49(27.27%)d0.30(16.60%) 0.001089368 - 1.340229883
90 RY*(8)C2 s(8.08%)p1.26(10.17%)d10.12(81.75%) 0.000861998 - 2.306583258
91 RY*(9)C2 s(11.17%)p2.55(28.45%)d5.40(60.38%) 0.000528489 - 2.441648115
92 RY*(10)C2 s(17.16%)p2.42(41.60%)d2.40(41.24%) 0.000410698 - 2.430304102
93 RY*(11)C2 s(0.57%)p39.01(22.05%)d99.99(77.38%) 0.000325952 - 1.874886349
94 RY*(12)C2 s(0.64%)p25.24(16.03%)d99.99(83.33%) 0.000214847 - 2.501420530
95 RY*(13)C2 s(6.36%)p5.13(32.62%)d9.60(61.02%) 0.000177606 - 1.611579616
96 RY*(14)C2 s(12.00%)p1.44(17.31%)d5.89(70.69%) 0.000126908 - 2.988842816
97 RY*(15)C2 s(2.41%)p9.50(22.87%)d31.04(74.73%) 0.000119194 - 3.502986951
98 RY*(16)C2 s(37.86%)p0.50(19.03%)d1.14(43.11%) 0.000059543 - 3.024464350
99 RY*(17)C2 s(23.27%)p2.09(48.58%)d1.21(28.15%) 0.000032438 - 2.710307821
100 RY*(18)C2 s(96.14%)p0.01(0.68%)d0.03(3.17%) 0.000003250 - 20.300283766
101 RY*(19)C2 s(2.04%)p42.72(87.04%)d5.36(10.92%) 0.000002677 - 2.757356108
102 RY*(20)C2 s(0.97%)p6.27(6.11%)d95.33(92.92%) 0.000008672 - 3.196649104
103 RY*(21)C2 s(13.39%)p5.88(78.70%)d0.59(7.91%) 0.000006869 - 2.846997343
104 RY*(22)C2 s(1.55%)p1.28(1.98%)d62.27(96.47%) 0.000004884 - 3.667814854
105 RY*(1)C3 s(0.92%)p95.10(87.61%)d12.45(11.47%) 0.005606593 - 1.432067004
106 RY*(2)C3 s(0.01%)p99.99(83.78%)d99.99(16.21%) 0.002590579 - 0.659703542
107 RY*(3)C3 s(1.65%)p58.58(96.71%)d1.00(1.64%) 0.002426570 - 1.239709324
108 RY*(4)C3 s(63.21%)p0.16(10.05%)d0.42(26.75%) 0.001274772 - 1.811461252
109 RY*(5)C3 s(1.89%)p17.24(32.64%)d34.57(65.46%) 0.000878789 - 1.757497041
110 RY*(6)C3 s(39.60%)p0.92(36.29%)d0.61(24.11%) 0.000393043 - 1.479495193
111 RY*(7)C3 s(4.71%)p7.25(34.15%)d12.97(61.14%) 0.000288584 - 2.427732587
112 RY*(8)C3 s(12.39%)p2.48(30.76%)d4.59(56.85%) 0.000156812 - 1.376147188
113 RY*(9)C3 s(3.54%)p5.40(19.10%)d21.88(77.36%) 0.000118282 - 3.058289907
114 RY*(10)C3 s(18.56%)p1.66(30.73%)d2.73(50.71%) 0.000091129 - 1.266712032
115 RY*(11)C3 s(9.53%)p6.89(65.70%)d2.60(24.77%) 0.000059822 - 1.118483817
116 RY*(12)C3 s(3.32%)p8.29(27.57%)d20.79(69.11%) 0.000069277 - 2.161062508
117 RY*(13)C3 s(8.02%)p1.39(11.13%)d10.08(80.85%) 0.000060217 - 2.925809498
118 RY*(14)C3 s(24.69%)p2.08(51.24%)d0.98(24.07%) 0.000032004 - 4.123875600
119 RY*(15)C3 s(12.62%)p2.55(32.17%)d4.38(55.21%) 0.000019957 - 3.324105758
120 RY*(16)C3 s(3.98%)p17.91(71.24%)d6.23(24.78%) 0.000018602 - 3.506077042
121 RY*(17)C3 s(11.17%)p4.51(50.41%)d3.44(38.42%) 0.000006001 - 2.269696841
122 RY*(18)C3 s(0.04%)p99.99(5.40%)d99.99(94.57%) 0.000002229 - 3.253409684
123 RY*(19)C3 s(79.98%)p0.19(15.01%)d0.06(5.01%) 0.000004539 - 17.614106872
124 RY*(20)C3 s(0.04%)p99.99(89.46%)d99.99(10.50%) 0.000003060 - 2.931439202
125 RY*(21)C3 s(0.19%)p93.13(17.85%)d99.99(81.96%) 0.000003297 - 2.403798246
126 RY*(22)C3 s(0.10%)p11.24(1.14%)d99.99(98.76%) 0.000000542 - 3.700221737
127 RY*(1)C4 s(0.12%)p99.99(89.96%)d80.04(9.91%) 0.005613105 - 1.493356432
128 RY*(2)C4 s(4.87%)p18.63(90.68%)d0.92(4.46%) 0.003263591 - 1.175740505
129 RY*(3)C4 s(0.12%)p99.99(90.28%)d76.78(9.59%) 0.001940014 - 0.550508170
130 RY*(4)C4 s(48.53%)p0.34(16.69%)d0.72(34.78%) 0.001174338 - 1.885401313
131 RY*(5)C4 s(0.19%)p83.49(16.04%)d99.99(83.77%) 0.000567859 - 2.148148043
132 RY*(6)C4 s(21.88%)p2.08(45.41%)d1.50(32.71%) 0.000409706 - 1.398057054
133 RY*(7)C4 s(1.23%)p25.22(30.93%)d55.31(67.84%) 0.000298539 - 2.317946023
134 RY*(8)C4 s(7.81%)p6.24(48.78%)d5.56(43.41%) 0.000201723 - 2.031836004
135 RY*(9)C4 s(5.27%)p3.80(20.05%)d14.16(74.68%) 0.000112685 - 2.203980339
136 RY*(10)C4 s(7.53%)p1.76(13.27%)d10.52(79.20%) 0.000091127 - 2.581956001
137 RY*(11)C4 s(1.65%)p30.52(50.21%)d29.26(48.14%) 0.000040813 - 1.493589950
138 RY*(12)C4 s(5.23%)p8.55(44.75%)d9.56(50.02%) 0.000050413 - 1.765379988
139 RY*(13)C4 s(11.02%)p3.29(36.22%)d4.79(52.76%) 0.000028265 - 2.982410498
140 RY*(14)C4 s(8.41%)p5.26(44.26%)d5.63(47.34%) 0.000035542 - 4.159560360
141 RY*(15)C4 s(90.39%)p0.05(4.94%)d0.05(4.67%) 0.000002251 - 19.769964016
142 RY*(16)C4 s(3.32%)p3.22(10.66%)d25.95(86.02%) 0.000004749 - 2.369089775
143 RY*(17)C4 s(0.95%)p74.57(71.17%)d29.21(27.88%) 0.000010506 - 1.430830459
144 RY*(18)C4 s(0.86%)p2.20(1.89%)d99.99(97.25%) 0.000001766 - 3.117224542
145 RY*(19)C4 s(0.39%)p99.99(96.06%)d9.06(3.55%) 0.000002574 - 2.945902236
146 RY*(20)C4 s(73.35%)p0.18(13.17%)d0.18(13.48%) 0.000004997 - 1.111765612
147 RY*(21)C4 s(6.90%)p9.16(63.14%)d4.35(29.96%) 0.000005469 - 3.171752167
148 RY*(22)C4 s(0.10%)p15.49(1.60%)d99.99(98.30%) 0.000001534 - 3.662426516
149 RY*(1)C5 s(14.82%)p5.21(77.16%)d0.54(8.03%) 0.007804576 - 1.360688009
150 RY*(2)C5 s(22.07%)p3.28(72.47%)d0.25(5.46%) 0.006351780 - 1.188856191
151 RY*(3)C5 s(32.19%)p1.52(48.85%)d0.59(18.96%) 0.002583004 - 1.237479241
152 RY*(4)C5 s(10.03%)p5.28(53.03%)d3.68(36.94%) 0.001374950 - 1.456084222
153 RY*(5)C5 s(1.83%)p15.36(28.11%)d38.27(70.06%) 0.000863982 - 2.965348287
154 RY*(6)C5 s(22.08%)p1.80(39.68%)d1.73(38.24%) 0.000600607 - 1.839189482
155 RY*(7)C5 s(2.51%)p15.45(38.78%)d23.40(58.71%) 0.000483308 - 1.926722792
156 RY*(8)C5 s(1.48%)p5.16(7.60%)d61.63(90.92%) 0.000462725 - 2.940142238
157 RY*(9)C5 s(7.60%)p5.00(38.03%)d7.15(54.37%) 0.000213423 - 4.177218232
158 RY*(10)C5 s(30.26%)p0.52(15.73%)d1.79(54.02%) 0.000167496 - 2.039854050
159 RY*(11)C5 s(43.99%)p0.48(21.09%)d0.79(34.92%) 0.000100263 - 1.315580810
160 RY*(12)C5 s(6.15%)p9.89(60.84%)d5.37(33.01%) 0.000068116 - 1.738926072
161 RY*(13)C5 s(2.42%)p13.07(31.61%)d27.28(65.97%) 0.000032402 - 3.117923878
162 RY*(14)C5 s(6.86%)p6.96(47.74%)d6.62(45.40%) 0.000035962 - 3.862935736
163 RY*(15)C5 s(3.21%)p28.36(90.95%)d1.82(5.84%) 0.000006731 - 0.982828563
164 RY*(16)C5 s(5.54%)p3.93(21.80%)d13.12(72.66%) 0.000011602 - 3.475788794
165 RY*(17)C5 s(0.02%)p99.99(97.59%)d99.99(2.39%) 0.000000182 - 2.975262360
166 RY*(18)C5 s(0.22%)p9.09(1.96%)d99.99(97.83%) 0.000000927 - 1.997692293
167 RY*(19)C5 s(3.54%)p14.24(50.42%)d13.00(46.04%) 0.000008293 - 3.256499777
168 RY*(20)C5 s(78.75%)p0.17(13.63%)d0.10(7.62%) 0.000002076 - 17.130016188
169 RY*(21)C5 s(0.16%)p99.99(18.79%)d99.99(81.05%) 0.000000810 - 1.778896276
170 RY*(22)C5 s(4.50%)p5.37(24.20%)d15.83(71.30%) 0.000010170 - 3.570775016
171 RY*(1)C6 s(23.44%)p2.71(63.48%)d0.56(13.08%) 0.006487013 - 0.872842907
172 RY*(2)C6 s(6.00%)p15.32(91.91%)d0.35(2.09%) 0.002789023 - 1.235636779
173 RY*(3)C6 s(59.27%)p0.59(34.93%)d0.10(5.80%) 0.001920118 - 1.170904722
174 RY*(4)C6 s(0.01%)p99.99(95.95%)d99.99(4.04%) 0.000573804 - 0.510508311
175 RY*(5)C6 s(29.03%)p0.57(16.69%)d1.87(54.27%) 0.000363980 - 1.676428267
176 RY*(6)C6 s(0.63%)p33.16(20.87%)d99.99(78.50%) 0.000249658 - 1.684382841
177 RY*(7)C6 s(1.59%)p13.48(21.42%)d48.46(76.99%) 0.000210979 - 2.810632081
178 RY*(8)C6 s(32.63%)p0.82(26.69%)d1.25(40.69%) 0.000159502 - 2.423717378
179 RY*(9)C6 s(2.96%)p2.35(6.94%)d30.44(90.10%) 0.000108885 - 1.768876335
180 RY*(10)C6 s(26.48%)p0.52(13.87%)d2.25(59.65%) 0.000070031 - 2.289716411
181 RY*(11)C6 s(3.40%)p21.93(74.50%)d6.51(22.11%) 0.000068603 - 1.260156463
182 RY*(12)C6 s(1.03%)p71.95(74.14%)d24.09(24.83%) 0.000042155 - 2.813440153
183 RY*(13)C6 s(2.57%)p18.23(46.92%)d19.62(50.50%) 0.000012667 - 1.842385962
184 RY*(14)C6 s(2.74%)p1.39(3.81%)d34.08(93.45%) 0.000007465 - 3.386352122
185 RY*(15)C6 s(3.18%)p26.68(84.73%)d3.81(12.09%) 0.000005714 - 3.380805276
186 RY*(16)C6 s(5.11%)p6.25(31.94%)d12.32(62.95%) 0.000013828 - 2.797229576
187 RY*(17)C6 s(0.03%)p99.99(13.41%)d99.99(86.55%) 0.000011390 - 1.205639149
188 RY*(18)C6 s(1.11%)p72.61(80.77%)d16.28(18.11%) 0.000011842 - 0.984586323
189 RY*(19)C6 s(0.02%)p99.99(94.99%)d99.99(4.99%) 0.000001659 - 2.979613111
190 RY*(20)C6 s(97.10%)p0.01(0.90%)d0.02(2.00%) 0.000002420 - 22.084712467
191 RY*(21)C6 s(0.00%)p1.00(1.14%)d86.88(98.86%) 0.000000101 - 3.566360868
192 RY*(22)C6 s(0.05%)p52.47(2.80%)d99.99(97.14%) 0.000002138 - 3.685640658
193 RY*(1)C7 s(2.01%)p45.31(91.14%)d3.40(6.85%) 0.008241671 - 1.380338397
194 RY*(2)C7 s(0.38%)p99.99(97.95%)d4.45(1.67%) 0.004571743 - 1.166169660
195 RY*(3)C7 s(0.07%)p99.99(87.91%)d99.99(12.02%) 0.002156790 - 0.770065796
196 RY*(4)C7 s(36.11%)p0.14(5.12%)d1.63(58.77%) 0.000781814 - 2.010059665
197 RY*(5)C7 s(2.84%)p3.52(9.98%)d30.74(87.19%) 0.000491113 - 1.387370672
198 RY*(6)C7 s(20.58%)p1.04(21.41%)d2.82(58.01%) 0.000393685 - 2.310274849
199 RY*(7)C7 s(10.29%)p2.52(25.96%)d6.20(63.75%) 0.000326160 - 1.918806782
200 RY*(8)C7 s(26.00%)p1.12(29.08%)d1.73(44.92%) 0.000142685 - 2.240449274
201 RY*(9)C7 s(5.12%)p12.31(63.01%)d6.23(31.87%) 0.000104176 - 1.572367623
202 RY*(10)C7 s(19.44%)p1.13(21.90%)d3.02(58.66%) 0.000082101 - 1.801275805
203 RY*(11)C7 s(1.43%)p53.82(77.19%)d14.91(21.38%) 0.000062075 - 1.193818036
204 RY*(12)C7 s(0.11%)p99.99(24.72%)d99.99(75.17%) 0.000039964 - 2.369920469
205 RY*(13)C7 s(21.40%)p0.28(6.06%)d3.39(72.54%) 0.000040384 - 2.627823949
206 RY*(14)C7 s(6.68%)p10.28(68.68%)d3.69(24.64%) 0.000011339 - 2.550917154
207 RY*(15)C7 s(41.92%)p1.02(42.74%)d0.37(15.34%) 0.000017576 - 6.828690715
208 RY*(16)C7 s(31.92%)p0.52(16.76%)d1.61(51.32%) 0.000016876 - 4.728624632
209 RY*(17)C7 s(0.27%)p71.36(19.22%)d99.99(80.51%) 0.000009203 - 2.098115637
210 RY*(18)C7 s(7.03%)p9.87(69.40%)d3.35(23.57%) 0.000014498 - 3.249339626
211 RY*(19)C7 s(0.67%)p99.99(86.79%)d18.81(12.54%) 0.000001566 - 2.792998342
212 RY*(20)C7 s(64.69%)p0.31(20.28%)d0.23(15.03%) 0.000002612 - 14.199381835
213 RY*(21)C7 s(0.74%)p12.41(9.15%)d99.99(90.12%) 0.000001278 - 3.159900322
214 RY*(22)C7 s(0.47%)p12.05(5.72%)d99.99(93.80%) 0.000001871 - 3.738453991
215 RY*(1)H8 s(98.77%)p0.01(1.23%) 0.001593610 - 1.190133468
216 RY*(2)H8 s(0.42%)p99.99(99.58%) 0.000226325 - 2.072202756
217 RY*(3)H8 s(94.62%)p0.06(5.38%) 0.000187026 - 2.143601292
218 RY*(4)H8 s(5.56%)p16.98(94.44%) 0.000070896 - 2.847298496
219 RY*(5)H8 s(0.67%)p99.99(99.33%) 0.000056563 - 2.927057030
220 RY*(1)N9 s(19.91%)p3.83(76.32%)d0.19(3.76%) 0.003976811 - 0.883503674
221 RY*(2)N9 s(50.71%)p0.84(42.58%)d0.13(6.71%) 0.003342082 - 0.620256875
222 RY*(3)N9 s(15.34%)p5.00(76.64%)d0.52(8.02%) 0.002292628 - 0.806556072
223 RY*(4)N9 s(4.79%)p12.68(60.72%)d7.20(34.49%) 0.000344750 - 1.240507008
224 RY*(5)N9 s(1.74%)p12.55(21.87%)d43.83(76.39%) 0.000122434 - 1.687611389
225 RY*(6)N9 s(1.37%)p48.81(66.96%)d23.09(31.67%) 0.000089713 - 1.433314437
226 RY*(7)N9 s(4.56%)p4.12(18.77%)d16.82(76.68%) 0.000080748 - 1.664531949
227 RY*(8)N9 s(83.08%)p0.11(9.05%)d0.09(7.86%) 0.000035896 - 2.118049315
228 RY*(9)N9 s(3.00%)p12.07(36.19%)d20.29(60.81%) 0.000038369 - 1.711462441
229 RY*(10)N9 s(6.48%)p12.97(83.97%)d1.47(9.55%) 0.000013090 - 3.408997959
230 RY*(11)N9 s(2.49%)p32.29(80.53%)d6.81(16.98%) 0.000002026 - 1.086179933
231 RY*(12)N9 s(0.20%)p99.99(97.83%)d9.72(1.96%) 0.000001056 - 3.973636252
232 RY*(13)N9 s(1.07%)p82.08(87.86%)d10.35(11.07%) 0.000002335 - 0.987985262
233 RY*(14)N9 s(1.89%)p2.03(3.84%)d49.89(94.27%) 0.000002680 - 4.838175128
234 RY*(15)N9 s(0.21%)p65.50(13.99%)d99.99(85.80%) 0.000003559 - 1.553651592
235 RY*(16)N9 s(0.05%)p18.42(0.98%)d99.99(98.97%) 0.000000276 - 4.993762585
236 RY*(17)N9 s(99.51%)p0.00(0.40%)d0.00(0.08%) 0.000000047 - 35.369347941
237 RY*(18)N9 s(0.07%)p7.16(0.53%)d99.99(99.40%) 0.000000191 - 5.073870310
238 RY*(19)N9 s(2.48%)p8.96(22.19%)d30.42(75.34%) 0.000008782 - 1.579076811
239 RY*(20)N9 s(0.51%)p2.17(1.10%)d99.99(98.39%) 0.000001115 - 5.108107778
240 RY*(21)N9 s(0.36%)p99.99(98.29%)d3.75(1.35%) 0.000005581 - 4.633408414
241 RY*(22)N9 s(0.22%)p0.69(0.15%)d99.99(99.63%) 0.000000313 - 5.042961875
242 RY*(1)H10 s(99.69%)p0.00(0.31%) 0.007105618 - 0.550837471
243 RY*(2)H10 s(70.08%)p0.43(29.92%) 0.000810984 - 2.284686307
244 RY*(3)H10 s(11.90%)p7.40(88.10%) 0.000188921 - 2.182623098
245 RY*(4)H10 s(12.33%)p7.11(87.67%) 0.000129552 - 2.349642565
246 RY*(5)H10 s(6.04%)p15.57(93.96%) 0.000029831 - 2.904301112
247 RY*(1)H11 s(87.15%)p0.15(12.85%) 0.001301719 - 1.005819165
248 RY*(2)H11 s(63.39%)p0.58(36.61%) 0.000719430 - 2.259536125
249 RY*(3)H11 s(13.09%)p6.64(86.91%) 0.000217353 - 2.111277788
250 RY*(4)H11 s(30.21%)p2.31(69.79%) 0.000146127 - 2.385130184
251 RY*(5)H11 s(6.20%)p15.14(93.80%) 0.000016728 - 2.709590224
252 RY*(1)H12 s(99.86%)p0.00(0.14%) 0.003326864 - 0.597285065
253 RY*(2)H12 s(1.94%)p50.43(98.06%) 0.000251378 - 2.090006792
254 RY*(3)H12 s(86.85%)p0.15(13.15%) 0.000187002 - 2.514948947
255 RY*(4)H12 s(8.50%)p10.76(91.50%) 0.000054211 - 2.946955618
256 RY*(5)H12 s(2.87%)p33.89(97.13%) 0.000043434 - 2.789972527
257 RY*(1)H13 s(98.30%)p0.02(1.70%) 0.000679377 - 1.643979407
258 RY*(2)H13 s(2.59%)p37.60(97.41%) 0.000255290 - 2.070589725
259 RY*(3)H13 s(94.77%)p0.06(5.23%) 0.000229658 - 1.769364333
260 RY*(4)H13 s(2.60%)p37.40(97.40%) 0.000067753 - 2.715663846
261 RY*(5)H13 s(1.78%)p55.24(98.22%) 0.000048236 - 2.948415916
262 RY*(1)F14 s(9.99%)p8.64(86.34%)d0.37(3.67%) 0.001425912 - 0.757817752
263 RY*(2)F14 s(21.80%)p3.38(73.78%)d0.20(4.43%) 0.000725888 - 0.842943131
264 RY*(3)F14 s(53.45%)p0.72(38.49%)d0.15(8.06%) 0.000671666 - 1.234162026
265 RY*(4)F14 s(29.88%)p2.07(61.88%)d0.28(8.24%) 0.000463814 - 1.906825859
266 RY*(5)F14 s(4.99%)p12.97(64.75%)d6.06(30.26%) 0.000158766 - 2.158501704
267 RY*(6)F14 s(0.03%)p99.99(6.04%)d99.99(93.93%) 0.000126051 - 2.388425267
268 RY*(7)F14 s(0.58%)p71.86(41.39%)d99.99(58.03%) 0.000100200 - 2.426573652
269 RY*(8)F14 s(49.64%)p0.41(20.50%)d0.60(29.86%) 0.000069538 - 2.982680968
270 RY*(9)F14 s(4.24%)p9.89(41.98%)d12.67(53.77%) 0.000076015 - 2.312125523
271 RY*(10)F14 s(0.24%)p99.99(69.59%)d99.99(30.18%) 0.000005489 - 2.130582425
272 RY*(11)F14 s(0.33%)p99.99(49.20%)d99.99(50.47%) 0.000008749 - 2.112191577
273 RY*(12)F14 s(13.87%)p1.11(15.34%)d5.10(70.78%) 0.000013583 - 2.889200702
274 RY*(13)F14 s(0.46%)p90.39(41.45%)d99.99(58.09%) 0.000012440 - 2.108935310
275 RY*(14)F14 s(1.34%)p1.36(1.82%)d72.47(96.85%) 0.000000767 - 8.911727053
276 RY*(15)F14 s(0.07%)p99.99(91.03%)d99.99(8.90%) 0.000001306 - 5.797871097
277 RY*(16)F14 s(0.01%)p1.00(0.36%)d99.99(99.64%) 0.000000777 - 9.159241850
278 RY*(17)F14 s(3.83%)p24.07(92.14%)d1.05(4.03%) 0.000000922 - 6.114891976
279 RY*(18)F14 s(0.09%)p35.38(3.06%)d99.99(96.85%) 0.000001356 - 8.714703693
280 RY*(19)F14 s(0.00%)p1.00(98.73%)d0.01(1.27%) 0.000000456 - 6.351783853
281 RY*(20)F14 s(4.83%)p0.31(1.52%)d19.38(93.65%) 0.000002539 - 8.566487109
282 RY*(21)F14 s(99.96%)p0.00(0.04%)d0.00(0.01%) 0.000000024 - 66.597041105
283 RY*(22)F14 s(0.38%)p2.24(0.85%)d99.99(98.77%) 0.000000253 - 9.146337170
284 RY*(1)F15 s(3.75%)p24.71(92.73%)d0.94(3.52%) 0.001369320 - 0.871014264
285 RY*(2)F15 s(31.35%)p2.10(65.73%)d0.09(2.92%) 0.000899729 - 1.236776090
286 RY*(3)F15 s(41.28%)p1.33(54.87%)d0.09(3.86%) 0.000826134 - 1.091125280
287 RY*(4)F15 s(41.31%)p1.15(47.61%)d0.27(11.08%) 0.000343791 - 1.354048274
288 RY*(5)F15 s(6.69%)p5.86(39.16%)d8.10(54.15%) 0.000262063 - 2.409847593
289 RY*(6)F15 s(1.59%)p17.54(27.93%)d44.26(70.48%) 0.000122037 - 2.119084761
290 RY*(7)F15 s(0.02%)p99.99(27.00%)d99.99(72.98%) 0.000082529 - 3.089690664
291 RY*(8)F15 s(4.44%)p12.30(54.63%)d9.21(40.93%) 0.000042109 - 2.513837387
292 RY*(9)F15 s(3.89%)p6.86(26.64%)d17.88(69.47%) 0.000020624 - 2.397375433
293 RY*(10)F15 s(6.30%)p1.85(11.63%)d13.02(82.07%) 0.000023973 - 2.481573283
294 RY*(11)F15 s(32.60%)p0.87(28.46%)d1.19(38.94%) 0.000020461 - 2.521930068
295 RY*(12)F15 s(13.27%)p4.14(55.01%)d2.39(31.72%) 0.000017457 - 2.018775630
296 RY*(13)F15 s(8.20%)p7.97(65.31%)d3.23(26.49%) 0.000014829 - 2.333885441
297 RY*(14)F15 s(0.43%)p2.05(0.88%)d99.99(98.69%) 0.000000310 - 9.071741664
298 RY*(15)F15 s(99.89%)p0.00(0.08%)d0.00(0.03%) 0.000000026 - 66.678788842
299 RY*(16)F15 s(0.34%)p3.44(1.17%)d99.99(98.49%) 0.000000329 - 9.055600104
300 RY*(17)F15 s(0.45%)p99.99(95.63%)d8.80(3.92%) 0.000000584 - 6.050624015
301 RY*(18)F15 s(0.49%)p5.67(2.79%)d99.99(96.71%) 0.000000978 - 8.957384115
302 RY*(19)F15 s(0.98%)p97.71(95.87%)d3.21(3.15%) 0.000000453 - 6.239462928
303 RY*(20)F15 s(0.65%)p5.03(3.27%)d99.99(96.08%) 0.000000779 - 8.389433593
304 RY*(21)F15 s(0.59%)p99.99(97.67%)d2.95(1.74%) 0.000000238 - 6.291122639
305 RY*(22)F15 s(1.51%)p4.08(6.18%)d61.06(92.31%) 0.000001533 - 8.296169954
306 RY*(1)F16 s(8.03%)p11.03(88.54%)d0.43(3.43%) 0.001338791 - 0.877429116
307 RY*(2)F16 s(14.27%)p5.51(78.61%)d0.50(7.12%) 0.000890105 - 1.264937575
308 RY*(3)F16 s(0.16%)p99.99(97.36%)d15.66(2.49%) 0.000559669 - 0.841090102
309 RY*(4)F16 s(19.66%)p1.02(20.06%)d3.07(60.28%) 0.000311306 - 1.935662859
310 RY*(5)F16 s(1.47%)p23.71(34.88%)d43.28(63.65%) 0.000143127 - 2.069133660
311 RY*(6)F16 s(37.38%)p1.12(41.79%)d0.56(20.83%) 0.000112236 - 2.610726851
312 RY*(7)F16 s(0.43%)p53.86(23.11%)d99.99(76.46%) 0.000062305 - 2.997583985
313 RY*(8)F16 s(0.50%)p99.99(83.24%)d32.44(16.25%) 0.000024982 - 2.264218048
314 RY*(9)F16 s(10.03%)p1.42(14.27%)d7.55(75.70%) 0.000034161 - 2.593826398
315 RY*(10)F16 s(34.26%)p1.53(52.58%)d0.38(13.16%) 0.000017615 - 2.657463194
316 RY*(11)F16 s(14.02%)p1.24(17.33%)d4.90(68.65%) 0.000013023 - 2.437637838
317 RY*(12)F16 s(25.47%)p0.28(7.12%)d2.65(67.42%) 0.000011878 - 2.329310968
318 RY*(13)F16 s(1.48%)p64.93(96.23%)d1.54(2.28%) 0.000000468 - 6.285937132
319 RY*(14)F16 s(1.05%)p1.51(1.59%)d92.36(97.36%) 0.000000446 - 8.835829747
320 RY*(15)F16 s(99.91%)p0.00(0.03%)d0.00(0.06%) 0.000000029 - 66.736210476
321 RY*(16)F16 s(0.48%)p2.94(1.40%)d99.99(98.12%) 0.000000429 - 9.186063013
322 RY*(17)F16 s(1.41%)p68.33(96.64%)d1.37(1.94%) 0.000000445 - 6.164904990
323 RY*(18)F16 s(1.64%)p4.05(6.64%)d55.95(91.72%) 0.000001714 - 8.462816194
324 RY*(19)F16 s(23.78%)p1.44(34.27%)d1.76(41.95%) 0.000007095 - 1.876541125
325 RY*(20)F16 s(0.27%)p11.27(3.06%)d99.99(96.67%) 0.000000735 - 8.613270628
326 RY*(21)F16 s(1.59%)p59.31(94.43%)d2.50(3.98%) 0.000000432 - 6.356139572
327 RY*(22)F16 s(2.73%)p2.59(7.08%)d33.00(90.19%) 0.000001586 - 8.367134783

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 655, 656 1.985876077 - -0.554288053
2 BD(1)C1-F14 657, 658 1.994049955 - -0.882187743
3 BD(1)C1-F15 659, 660 1.993215694 - -0.866752716
4 BD(1)C1-F16 661, 662 1.992905793 - -0.860217092
5 BD(1)C2-C3 663, 664 1.968979377 - -0.545765234
6 BD(2)C2-C3 665, 666 1.735087494 - -0.105263000
7 BD(1)C2-C7 667, 668 1.969694252 - -0.523111157
8 BD(1)C3-C4 669, 670 1.974657529 - -0.541486078
9 BD(1)C3-H13 671, 672 1.978932498 - -0.373860245
10 BD(1)C4-C5 673, 674 1.974827057 - -0.534774207
11 BD(2)C4-C5 675, 676 1.667982256 - -0.091623686
12 BD(1)C4-H12 677, 678 1.979836557 - -0.365769951
13 BD(1)C5-C6 679, 680 1.967143925 - -0.493887444
14 BD(1)C5-N9 681, 682 1.991944608 - -0.611413364
15 BD(1)C6-C7 683, 684 1.972730691 - -0.504887268
16 BD(2)C6-C7 685, 686 1.590076607 - -0.051138383
17 BD(1)C7-H8 687, 688 1.978033585 - -0.333864683
18 BD(1)N9-H10 689, 690 1.988944982 - -0.469206106
19 BD(1)N9-H11 691, 692 1.984657468 - -0.481281702
20 CR(1)C1 693 1.998964046 - -10.190649839
21 CR(1)C2 694 1.998806607 - -9.882708369
22 CR(1)C3 695 1.999063011 - -9.877739631
23 CR(1)C4 696 1.999008012 - -9.867810890
24 CR(1)C5 697 1.998973205 - -9.902608482
25 CR(1)C6 698 1.999111244 - -9.802793762
26 CR(1)C7 699 1.999122619 - -9.861280009
27 CR(1)N9 700 1.999447884 - -13.986851223
28 CR(1)F14 701 1.999918034 - -24.318259732
29 CR(1)F15 702 1.999918715 - -24.312129575
30 CR(1)F16 703 1.999920028 - -24.311793466
31 LP(1)C6 704 1.857626309 - -0.033214309
32 LP(1)N9 705 1.882288167 - -0.164251722
33 LP(1)F14 706 1.989974368 - -0.958729114
34 LP(2)F14 707 1.959972672 - -0.311070998
35 LP(3)F14 708 1.945860473 - -0.310552640
36 LP(1)F15 709 1.989894406 - -0.958216546
37 LP(2)F15 710 1.960805290 - -0.303078337
38 LP(3)F15 711 1.943132949 - -0.303327019
39 LP(1)F16 712 1.990003730 - -0.959290995
40 LP(2)F16 713 1.961214565 - -0.302323645
41 LP(3)F16 714 1.943807016 - -0.302077001
42 RY*(1)C1 715 0.012844139 - 1.308285087
43 RY*(2)C1 716 0.012056162 - 1.315947186
44 RY*(3)C1 717 0.010021277 - 1.280671249
45 RY*(4)C1 718 0.003709682 - 1.311777275
46 RY*(5)C1 719 0.003477447 - 2.329820305
47 RY*(6)C1 720 0.003001756 - 2.447108496
48 RY*(7)C1 721 0.002605859 - 2.334484023
49 RY*(8)C1 722 0.001526499 - 2.974860858
50 RY*(9)C1 723 0.000621200 - 2.353241438
51 RY*(10)C1 724 0.000125908 - 3.270279666
52 RY*(11)C1 725 0.000091312 - 4.618765481
53 RY*(12)C1 726 0.000056040 - 2.810552974
54 RY*(13)C1 727 0.000011141 - 1.105919691
55 RY*(14)C1 728 0.000013599 - 2.516404591
56 RY*(15)C1 729 0.000014181 - 3.289386047
57 RY*(16)C1 730 0.000016710 - 4.901522295
58 RY*(17)C1 731 0.000008525 - 3.453509528
59 RY*(18)C1 732 0.000007358 - 3.031917630
60 RY*(19)C1 733 0.000010718 - 1.053372538
61 RY*(20)C1 734 0.000003623 - 3.433850394
62 RY*(21)C1 735 0.000002628 - 12.035711690
63 RY*(22)C1 736 0.000010801 - 3.453287000
64 RY*(1)C2 737 0.006217271 - 1.260482337
65 RY*(2)C2 738 0.004105606 - 0.757932861
66 RY*(3)C2 739 0.003425022 - 1.207046379
67 RY*(4)C2 740 0.003305123 - 0.763493646
68 RY*(5)C2 741 0.001512057 - 1.818139785
69 RY*(6)C2 742 0.001255468 - 1.293565683
70 RY*(7)C2 743 0.001089368 - 1.340229883
71 RY*(8)C2 744 0.000861998 - 2.306583258
72 RY*(9)C2 745 0.000528489 - 2.441648115
73 RY*(10)C2 746 0.000410698 - 2.430304102
74 RY*(11)C2 747 0.000325952 - 1.874886349
75 RY*(12)C2 748 0.000214847 - 2.501420530
76 RY*(13)C2 749 0.000177606 - 1.611579616
77 RY*(14)C2 750 0.000126908 - 2.988842816
78 RY*(15)C2 751 0.000119194 - 3.502986951
79 RY*(16)C2 752 0.000059543 - 3.024464350
80 RY*(17)C2 753 0.000032438 - 2.710307821
81 RY*(18)C2 754 0.000003250 - 20.300283766
82 RY*(19)C2 755 0.000002677 - 2.757356108
83 RY*(20)C2 756 0.000008672 - 3.196649104
84 RY*(21)C2 757 0.000006869 - 2.846997343
85 RY*(22)C2 758 0.000004884 - 3.667814854
86 RY*(1)C3 759 0.005606593 - 1.432067004
87 RY*(2)C3 760 0.002590579 - 0.659703542
88 RY*(3)C3 761 0.002426570 - 1.239709324
89 RY*(4)C3 762 0.001274772 - 1.811461252
90 RY*(5)C3 763 0.000878789 - 1.757497041
91 RY*(6)C3 764 0.000393043 - 1.479495193
92 RY*(7)C3 765 0.000288584 - 2.427732587
93 RY*(8)C3 766 0.000156812 - 1.376147188
94 RY*(9)C3 767 0.000118282 - 3.058289907
95 RY*(10)C3 768 0.000091129 - 1.266712032
96 RY*(11)C3 769 0.000059822 - 1.118483817
97 RY*(12)C3 770 0.000069277 - 2.161062508
98 RY*(13)C3 771 0.000060217 - 2.925809498
99 RY*(14)C3 772 0.000032004 - 4.123875600
100 RY*(15)C3 773 0.000019957 - 3.324105758
101 RY*(16)C3 774 0.000018602 - 3.506077042
102 RY*(17)C3 775 0.000006001 - 2.269696841
103 RY*(18)C3 776 0.000002229 - 3.253409684
104 RY*(19)C3 777 0.000004539 - 17.614106872
105 RY*(20)C3 778 0.000003060 - 2.931439202
106 RY*(21)C3 779 0.000003297 - 2.403798246
107 RY*(22)C3 780 0.000000542 - 3.700221737
108 RY*(1)C4 781 0.005613105 - 1.493356432
109 RY*(2)C4 782 0.003263591 - 1.175740505
110 RY*(3)C4 783 0.001940014 - 0.550508170
111 RY*(4)C4 784 0.001174338 - 1.885401313
112 RY*(5)C4 785 0.000567859 - 2.148148043
113 RY*(6)C4 786 0.000409706 - 1.398057054
114 RY*(7)C4 787 0.000298539 - 2.317946023
115 RY*(8)C4 788 0.000201723 - 2.031836004
116 RY*(9)C4 789 0.000112685 - 2.203980339
117 RY*(10)C4 790 0.000091127 - 2.581956001
118 RY*(11)C4 791 0.000040813 - 1.493589950
119 RY*(12)C4 792 0.000050413 - 1.765379988
120 RY*(13)C4 793 0.000028265 - 2.982410498
121 RY*(14)C4 794 0.000035542 - 4.159560360
122 RY*(15)C4 795 0.000002251 - 19.769964016
123 RY*(16)C4 796 0.000004749 - 2.369089775
124 RY*(17)C4 797 0.000010506 - 1.430830459
125 RY*(18)C4 798 0.000001766 - 3.117224542
126 RY*(19)C4 799 0.000002574 - 2.945902236
127 RY*(20)C4 800 0.000004997 - 1.111765612
128 RY*(21)C4 801 0.000005469 - 3.171752167
129 RY*(22)C4 802 0.000001534 - 3.662426516
130 RY*(1)C5 803 0.007804576 - 1.360688009
131 RY*(2)C5 804 0.006351780 - 1.188856191
132 RY*(3)C5 805 0.002583004 - 1.237479241
133 RY*(4)C5 806 0.001374950 - 1.456084222
134 RY*(5)C5 807 0.000863982 - 2.965348287
135 RY*(6)C5 808 0.000600607 - 1.839189482
136 RY*(7)C5 809 0.000483308 - 1.926722792
137 RY*(8)C5 810 0.000462725 - 2.940142238
138 RY*(9)C5 811 0.000213423 - 4.177218232
139 RY*(10)C5 812 0.000167496 - 2.039854050
140 RY*(11)C5 813 0.000100263 - 1.315580810
141 RY*(12)C5 814 0.000068116 - 1.738926072
142 RY*(13)C5 815 0.000032402 - 3.117923878
143 RY*(14)C5 816 0.000035962 - 3.862935736
144 RY*(15)C5 817 0.000006731 - 0.982828563
145 RY*(16)C5 818 0.000011602 - 3.475788794
146 RY*(17)C5 819 0.000000182 - 2.975262360
147 RY*(18)C5 820 0.000000927 - 1.997692293
148 RY*(19)C5 821 0.000008293 - 3.256499777
149 RY*(20)C5 822 0.000002076 - 17.130016188
150 RY*(21)C5 823 0.000000810 - 1.778896276
151 RY*(22)C5 824 0.000010170 - 3.570775016
152 RY*(1)C6 825 0.006487013 - 0.872842907
153 RY*(2)C6 826 0.002789023 - 1.235636779
154 RY*(3)C6 827 0.001920118 - 1.170904722
155 RY*(4)C6 828 0.000573804 - 0.510508311
156 RY*(5)C6 829 0.000363980 - 1.676428267
157 RY*(6)C6 830 0.000249658 - 1.684382841
158 RY*(7)C6 831 0.000210979 - 2.810632081
159 RY*(8)C6 832 0.000159502 - 2.423717378
160 RY*(9)C6 833 0.000108885 - 1.768876335
161 RY*(10)C6 834 0.000070031 - 2.289716411
162 RY*(11)C6 835 0.000068603 - 1.260156463
163 RY*(12)C6 836 0.000042155 - 2.813440153
164 RY*(13)C6 837 0.000012667 - 1.842385962
165 RY*(14)C6 838 0.000007465 - 3.386352122
166 RY*(15)C6 839 0.000005714 - 3.380805276
167 RY*(16)C6 840 0.000013828 - 2.797229576
168 RY*(17)C6 841 0.000011390 - 1.205639149
169 RY*(18)C6 842 0.000011842 - 0.984586323
170 RY*(19)C6 843 0.000001659 - 2.979613111
171 RY*(20)C6 844 0.000002420 - 22.084712467
172 RY*(21)C6 845 0.000000101 - 3.566360868
173 RY*(22)C6 846 0.000002138 - 3.685640658
174 RY*(1)C7 847 0.008241671 - 1.380338397
175 RY*(2)C7 848 0.004571743 - 1.166169660
176 RY*(3)C7 849 0.002156790 - 0.770065796
177 RY*(4)C7 850 0.000781814 - 2.010059665
178 RY*(5)C7 851 0.000491113 - 1.387370672
179 RY*(6)C7 852 0.000393685 - 2.310274849
180 RY*(7)C7 853 0.000326160 - 1.918806782
181 RY*(8)C7 854 0.000142685 - 2.240449274
182 RY*(9)C7 855 0.000104176 - 1.572367623
183 RY*(10)C7 856 0.000082101 - 1.801275805
184 RY*(11)C7 857 0.000062075 - 1.193818036
185 RY*(12)C7 858 0.000039964 - 2.369920469
186 RY*(13)C7 859 0.000040384 - 2.627823949
187 RY*(14)C7 860 0.000011339 - 2.550917154
188 RY*(15)C7 861 0.000017576 - 6.828690715
189 RY*(16)C7 862 0.000016876 - 4.728624632
190 RY*(17)C7 863 0.000009203 - 2.098115637
191 RY*(18)C7 864 0.000014498 - 3.249339626
192 RY*(19)C7 865 0.000001566 - 2.792998342
193 RY*(20)C7 866 0.000002612 - 14.199381835
194 RY*(21)C7 867 0.000001278 - 3.159900322
195 RY*(22)C7 868 0.000001871 - 3.738453991
196 RY*(1)H8 869 0.001593610 - 1.190133468
197 RY*(2)H8 870 0.000226325 - 2.072202756
198 RY*(3)H8 871 0.000187026 - 2.143601292
199 RY*(4)H8 872 0.000070896 - 2.847298496
200 RY*(5)H8 873 0.000056563 - 2.927057030
201 RY*(1)N9 874 0.003976811 - 0.883503674
202 RY*(2)N9 875 0.003342082 - 0.620256875
203 RY*(3)N9 876 0.002292628 - 0.806556072
204 RY*(4)N9 877 0.000344750 - 1.240507008
205 RY*(5)N9 878 0.000122434 - 1.687611389
206 RY*(6)N9 879 0.000089713 - 1.433314437
207 RY*(7)N9 880 0.000080748 - 1.664531949
208 RY*(8)N9 881 0.000035896 - 2.118049315
209 RY*(9)N9 882 0.000038369 - 1.711462441
210 RY*(10)N9 883 0.000013090 - 3.408997959
211 RY*(11)N9 884 0.000002026 - 1.086179933
212 RY*(12)N9 885 0.000001056 - 3.973636252
213 RY*(13)N9 886 0.000002335 - 0.987985262
214 RY*(14)N9 887 0.000002680 - 4.838175128
215 RY*(15)N9 888 0.000003559 - 1.553651592
216 RY*(16)N9 889 0.000000276 - 4.993762585
217 RY*(17)N9 890 0.000000047 - 35.369347941
218 RY*(18)N9 891 0.000000191 - 5.073870310
219 RY*(19)N9 892 0.000008782 - 1.579076811
220 RY*(20)N9 893 0.000001115 - 5.108107778
221 RY*(21)N9 894 0.000005581 - 4.633408414
222 RY*(22)N9 895 0.000000313 - 5.042961875
223 RY*(1)H10 896 0.007105618 - 0.550837471
224 RY*(2)H10 897 0.000810984 - 2.284686307
225 RY*(3)H10 898 0.000188921 - 2.182623098
226 RY*(4)H10 899 0.000129552 - 2.349642565
227 RY*(5)H10 900 0.000029831 - 2.904301112
228 RY*(1)H11 901 0.001301719 - 1.005819165
229 RY*(2)H11 902 0.000719430 - 2.259536125
230 RY*(3)H11 903 0.000217353 - 2.111277788
231 RY*(4)H11 904 0.000146127 - 2.385130184
232 RY*(5)H11 905 0.000016728 - 2.709590224
233 RY*(1)H12 906 0.003326864 - 0.597285065
234 RY*(2)H12 907 0.000251378 - 2.090006792
235 RY*(3)H12 908 0.000187002 - 2.514948947
236 RY*(4)H12 909 0.000054211 - 2.946955618
237 RY*(5)H12 910 0.000043434 - 2.789972527
238 RY*(1)H13 911 0.000679377 - 1.643979407
239 RY*(2)H13 912 0.000255290 - 2.070589725
240 RY*(3)H13 913 0.000229658 - 1.769364333
241 RY*(4)H13 914 0.000067753 - 2.715663846
242 RY*(5)H13 915 0.000048236 - 2.948415916
243 RY*(1)F14 916 0.001425912 - 0.757817752
244 RY*(2)F14 917 0.000725888 - 0.842943131
245 RY*(3)F14 918 0.000671666 - 1.234162026
246 RY*(4)F14 919 0.000463814 - 1.906825859
247 RY*(5)F14 920 0.000158766 - 2.158501704
248 RY*(6)F14 921 0.000126051 - 2.388425267
249 RY*(7)F14 922 0.000100200 - 2.426573652
250 RY*(8)F14 923 0.000069538 - 2.982680968
251 RY*(9)F14 924 0.000076015 - 2.312125523
252 RY*(10)F14 925 0.000005489 - 2.130582425
253 RY*(11)F14 926 0.000008749 - 2.112191577
254 RY*(12)F14 927 0.000013583 - 2.889200702
255 RY*(13)F14 928 0.000012440 - 2.108935310
256 RY*(14)F14 929 0.000000767 - 8.911727053
257 RY*(15)F14 930 0.000001306 - 5.797871097
258 RY*(16)F14 931 0.000000777 - 9.159241850
259 RY*(17)F14 932 0.000000922 - 6.114891976
260 RY*(18)F14 933 0.000001356 - 8.714703693
261 RY*(19)F14 934 0.000000456 - 6.351783853
262 RY*(20)F14 935 0.000002539 - 8.566487109
263 RY*(21)F14 936 0.000000024 - 66.597041105
264 RY*(22)F14 937 0.000000253 - 9.146337170
265 RY*(1)F15 938 0.001369320 - 0.871014264
266 RY*(2)F15 939 0.000899729 - 1.236776090
267 RY*(3)F15 940 0.000826134 - 1.091125280
268 RY*(4)F15 941 0.000343791 - 1.354048274
269 RY*(5)F15 942 0.000262063 - 2.409847593
270 RY*(6)F15 943 0.000122037 - 2.119084761
271 RY*(7)F15 944 0.000082529 - 3.089690664
272 RY*(8)F15 945 0.000042109 - 2.513837387
273 RY*(9)F15 946 0.000020624 - 2.397375433
274 RY*(10)F15 947 0.000023973 - 2.481573283
275 RY*(11)F15 948 0.000020461 - 2.521930068
276 RY*(12)F15 949 0.000017457 - 2.018775630
277 RY*(13)F15 950 0.000014829 - 2.333885441
278 RY*(14)F15 951 0.000000310 - 9.071741664
279 RY*(15)F15 952 0.000000026 - 66.678788842
280 RY*(16)F15 953 0.000000329 - 9.055600104
281 RY*(17)F15 954 0.000000584 - 6.050624015
282 RY*(18)F15 955 0.000000978 - 8.957384115
283 RY*(19)F15 956 0.000000453 - 6.239462928
284 RY*(20)F15 957 0.000000779 - 8.389433593
285 RY*(21)F15 958 0.000000238 - 6.291122639
286 RY*(22)F15 959 0.000001533 - 8.296169954
287 RY*(1)F16 960 0.001338791 - 0.877429116
288 RY*(2)F16 961 0.000890105 - 1.264937575
289 RY*(3)F16 962 0.000559669 - 0.841090102
290 RY*(4)F16 963 0.000311306 - 1.935662859
291 RY*(5)F16 964 0.000143127 - 2.069133660
292 RY*(6)F16 965 0.000112236 - 2.610726851
293 RY*(7)F16 966 0.000062305 - 2.997583985
294 RY*(8)F16 967 0.000024982 - 2.264218048
295 RY*(9)F16 968 0.000034161 - 2.593826398
296 RY*(10)F16 969 0.000017615 - 2.657463194
297 RY*(11)F16 970 0.000013023 - 2.437637838
298 RY*(12)F16 971 0.000011878 - 2.329310968
299 RY*(13)F16 972 0.000000468 - 6.285937132
300 RY*(14)F16 973 0.000000446 - 8.835829747
301 RY*(15)F16 974 0.000000029 - 66.736210476
302 RY*(16)F16 975 0.000000429 - 9.186063013
303 RY*(17)F16 976 0.000000445 - 6.164904990
304 RY*(18)F16 977 0.000001714 - 8.462816194
305 RY*(19)F16 978 0.000007095 - 1.876541125
306 RY*(20)F16 979 0.000000735 - 8.613270628
307 RY*(21)F16 980 0.000000432 - 6.356139572
308 RY*(22)F16 981 0.000001586 - 8.367134783
309 BD*(1)C1-C2 0.050895020 - 0.539647284
310 BD*(1)C1-F14 0.091342985 - 0.331841946
311 BD*(1)C1-F15 0.110008332 - 0.330426301
312 BD*(1)C1-F16 0.116072240 - 0.326417304
313 BD*(1)C2-C3 0.025062609 - 0.720741578
314 BD*(2)C2-C3 0.448396031 - 0.177705451
315 BD*(1)C2-C7 0.043392925 - 0.700289704
316 BD*(1)C3-C4 0.015044355 - 0.724278112
317 BD*(1)C3-H13 0.014093947 - 0.577019771
318 BD*(1)C4-C5 0.045797527 - 0.720568411
319 BD*(2)C4-C5 0.397610826 - 0.188781278
320 BD*(1)C4-H12 0.019517139 - 0.563412087
321 BD*(1)C5-C6 0.019657094 - 0.739844421
322 BD*(1)C5-N9 0.041457243 - 0.555665482
323 BD*(1)C6-C7 0.009192206 - 0.767902855
324 BD*(2)C6-C7 0.195221325 - 0.240411085
325 BD*(1)C7-H8 0.028986460 - 0.594397387
326 BD*(1)N9-H10 0.016183950 - 0.571476751
327 BD*(1)N9-H11 0.012095961 - 0.555674839

Quote

KINETICS FACT --------- = ------- MECHANISM FICTION