WebMO Job Summary

165341: C7H5NF3(-1) ortho 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 -624.226119782 Hartree
Dipole Moment 6.1356 Debye
Server class (166221)
CPU time 514.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.9088680 0.06367298273
b 0.9390404 0.03132301614
c 0.7087914 0.02364273620

Partial Charges

Atom Symbol Charge
1 C 1.076767  
2 C 0.399817  
3 C -0.894399  
4 C 0.480353  
5 C -0.498316  
6 C -0.146528  
7 C -0.513974  
8 H 0.057093  
9 H 0.032924  
10 H 0.037026  
11 N -0.383980  
12 H 0.184965  
13 H 0.206144  
14 F -0.381357  
15 F -0.345903  
16 F -0.310630  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -24.58086
2 - 2 - -24.57577
3 - 2 - -24.57217
4 - 2 - -14.15678
5 - 2 - -10.28689
6 - 2 - -10.04769
7 - 2 - -10.03148
8 - 2 - -10.02387
9 - 2 - -10.0104
10 - 2 - -10.0007
11 - 2 - -9.95059
12 - 2 - -1.17574
13 - 2 - -1.09163
14 - 2 - -1.08515
15 - 2 - -0.7572
16 - 2 - -0.68599
17 - 2 - -0.62259
18 - 2 - -0.55968
19 - 2 - -0.54953
20 - 2 - -0.47382
21 - 2 - -0.46624
22 - 2 - -0.45711
23 - 2 - -0.42636
24 - 2 - -0.39825
25 - 2 - -0.35222
26 - 2 - -0.34795
27 - 2 - -0.33957
28 - 2 - -0.33575
29 - 2 - -0.29986
30 - 2 - -0.2981
31 - 2 - -0.29688
32 - 2 - -0.28122
33 - 2 - -0.26308
34 - 2 - -0.26217
35 - 2 - -0.22726
36 - 2 - -0.22017
37 - 2 - -0.18781
38 - 2 - -0.15615
39 - 2 - -0.09192
40 - 2 - -0.05138
41 - 2 - -0.0106
42 - 0 - 0.11813
43 - 0 - 0.12885
44 - 0 - 0.13313
45 - 0 - 0.14097
46 - 0 - 0.15239
47 - 0 - 0.15478
48 - 0 - 0.16252
49 - 0 - 0.16494
50 - 0 - 0.1812
51 - 0 - 0.18695
52 - 0 - 0.191
53 - 0 - 0.19962
54 - 0 - 0.21659
55 - 0 - 0.22067
56 - 0 - 0.23434
57 - 0 - 0.23983
58 - 0 - 0.24549
59 - 0 - 0.24981
60 - 0 - 0.25598
61 - 0 - 0.26077
62 - 0 - 0.26794
63 - 0 - 0.28281
64 - 0 - 0.28852
65 - 0 - 0.29125
66 - 0 - 0.29249
67 - 0 - 0.30071
68 - 0 - 0.30349
69 - 0 - 0.31491
70 - 0 - 0.31826
71 - 0 - 0.33023
72 - 0 - 0.33297
73 - 0 - 0.33876
74 - 0 - 0.34091
75 - 0 - 0.34954
76 - 0 - 0.35109
77 - 0 - 0.35353
78 - 0 - 0.36062
79 - 0 - 0.36234
80 - 0 - 0.37099
81 - 0 - 0.37786
82 - 0 - 0.38758
83 - 0 - 0.39912
84 - 0 - 0.40251
85 - 0 - 0.4098
86 - 0 - 0.41968
87 - 0 - 0.42854
88 - 0 - 0.43583
89 - 0 - 0.45125
90 - 0 - 0.46751
91 - 0 - 0.47136
92 - 0 - 0.48812
93 - 0 - 0.49507
94 - 0 - 0.49979
95 - 0 - 0.51178
96 - 0 - 0.52468
97 - 0 - 0.54168
98 - 0 - 0.54262
99 - 0 - 0.56226
100 - 0 - 0.56549
101 - 0 - 0.58789
102 - 0 - 0.61449
103 - 0 - 0.6314
104 - 0 - 0.64659
105 - 0 - 0.65337
106 - 0 - 0.67168
107 - 0 - 0.68359
108 - 0 - 0.68944
109 - 0 - 0.69584
110 - 0 - 0.7107
111 - 0 - 0.72318
112 - 0 - 0.74072
113 - 0 - 0.74794
114 - 0 - 0.75738
115 - 0 - 0.76194
116 - 0 - 0.77292
117 - 0 - 0.77922
118 - 0 - 0.78591
119 - 0 - 0.79189
120 - 0 - 0.80003
121 - 0 - 0.82775
122 - 0 - 0.83457
123 - 0 - 0.84376
124 - 0 - 0.85138
125 - 0 - 0.86065
126 - 0 - 0.86713
127 - 0 - 0.888
128 - 0 - 0.90263
129 - 0 - 0.9228
130 - 0 - 0.93686
131 - 0 - 0.94127
132 - 0 - 0.95206
133 - 0 - 0.96308
134 - 0 - 0.96789
135 - 0 - 0.97763
136 - 0 - 0.98583
137 - 0 - 1.00147
138 - 0 - 1.01354
139 - 0 - 1.02219
140 - 0 - 1.04067
141 - 0 - 1.0442
142 - 0 - 1.05922
143 - 0 - 1.08963
144 - 0 - 1.1203
145 - 0 - 1.15418
146 - 0 - 1.17875
147 - 0 - 1.19912
148 - 0 - 1.20997
149 - 0 - 1.25561
150 - 0 - 1.28471
151 - 0 - 1.31727
152 - 0 - 1.33423
153 - 0 - 1.3647
154 - 0 - 1.3723
155 - 0 - 1.37768
156 - 0 - 1.38814
157 - 0 - 1.40794
158 - 0 - 1.42891
159 - 0 - 1.43924
160 - 0 - 1.45329
161 - 0 - 1.46408
162 - 0 - 1.47292
163 - 0 - 1.47958
164 - 0 - 1.48109
165 - 0 - 1.4982
166 - 0 - 1.5245
167 - 0 - 1.53053
168 - 0 - 1.54618
169 - 0 - 1.55895
170 - 0 - 1.56717
171 - 0 - 1.57654
172 - 0 - 1.61226
173 - 0 - 1.61806
174 - 0 - 1.62581
175 - 0 - 1.63117
176 - 0 - 1.64338
177 - 0 - 1.65939
178 - 0 - 1.69571
179 - 0 - 1.72233
180 - 0 - 1.73266
181 - 0 - 1.75529
182 - 0 - 1.77438
183 - 0 - 1.78906
184 - 0 - 1.82255
185 - 0 - 1.86101
186 - 0 - 1.86902
187 - 0 - 1.89537
188 - 0 - 1.92797
189 - 0 - 1.95996
190 - 0 - 2.0158
191 - 0 - 2.03567
192 - 0 - 2.043
193 - 0 - 2.09237
194 - 0 - 2.10345
195 - 0 - 2.11338
196 - 0 - 2.12939
197 - 0 - 2.13995
198 - 0 - 2.18791
199 - 0 - 2.20571
200 - 0 - 2.21757
201 - 0 - 2.25252
202 - 0 - 2.28052
203 - 0 - 2.29037
204 - 0 - 2.3279
205 - 0 - 2.3637
206 - 0 - 2.393
207 - 0 - 2.39841
208 - 0 - 2.43664
209 - 0 - 2.45184
210 - 0 - 2.48394
211 - 0 - 2.56441
212 - 0 - 2.62728
213 - 0 - 2.67066
214 - 0 - 2.73283
215 - 0 - 2.75473
216 - 0 - 2.759
217 - 0 - 2.77522
218 - 0 - 2.79089
219 - 0 - 2.80554
220 - 0 - 2.84293
221 - 0 - 2.8498
222 - 0 - 2.87036
223 - 0 - 2.90789
224 - 0 - 2.91523
225 - 0 - 2.95171
226 - 0 - 2.96667
227 - 0 - 3.00397
228 - 0 - 3.00828
229 - 0 - 3.03742
230 - 0 - 3.0779
231 - 0 - 3.11727
232 - 0 - 3.18012
233 - 0 - 3.2436
234 - 0 - 3.26216
235 - 0 - 3.27995
236 - 0 - 3.31006
237 - 0 - 3.3172
238 - 0 - 3.36111
239 - 0 - 3.37236
240 - 0 - 3.39771
241 - 0 - 3.41125
242 - 0 - 3.46087
243 - 0 - 3.46968
244 - 0 - 3.47532
245 - 0 - 3.52331
246 - 0 - 3.53799
247 - 0 - 3.56622
248 - 0 - 3.57928
249 - 0 - 3.61109
250 - 0 - 3.61595
251 - 0 - 3.6361
252 - 0 - 3.65456
253 - 0 - 3.66118
254 - 0 - 3.67649
255 - 0 - 3.7007
256 - 0 - 3.75234
257 - 0 - 3.75743
258 - 0 - 3.77827
259 - 0 - 3.79622
260 - 0 - 3.80466
261 - 0 - 3.82045
262 - 0 - 3.82748
263 - 0 - 3.84619
264 - 0 - 3.8732
265 - 0 - 3.8955
266 - 0 - 3.9406
267 - 0 - 3.96043
268 - 0 - 3.96842
269 - 0 - 4.01698
270 - 0 - 4.07452
271 - 0 - 4.09275
272 - 0 - 4.10596
273 - 0 - 4.13728
274 - 0 - 4.1829
275 - 0 - 4.22271
276 - 0 - 4.3001
277 - 0 - 4.32
278 - 0 - 4.36369
279 - 0 - 4.39143
280 - 0 - 4.47334
281 - 0 - 4.66777
282 - 0 - 4.74235
283 - 0 - 4.86268
284 - 0 - 5.00578
285 - 0 - 5.06557
286 - 0 - 5.15925
287 - 0 - 5.19611
288 - 0 - 5.24047
289 - 0 - 5.31858
290 - 0 - 5.39313
291 - 0 - 5.49483
292 - 0 - 5.53043
293 - 0 - 6.45708
294 - 0 - 6.49948
295 - 0 - 6.52097
296 - 0 - 6.54387
297 - 0 - 6.55517
298 - 0 - 6.59918
299 - 0 - 6.64491
300 - 0 - 6.80554
301 - 0 - 6.88253
302 - 0 - 9.14332
303 - 0 - 9.1643
304 - 0 - 9.17524
305 - 0 - 9.27063
306 - 0 - 9.27974
307 - 0 - 9.28703
308 - 0 - 9.30223
309 - 0 - 9.37374
310 - 0 - 9.42486
311 - 0 - 9.58382
312 - 0 - 9.70847
313 - 0 - 9.7242
314 - 0 - 9.79294
315 - 0 - 9.89905
316 - 0 - 9.95566
317 - 0 - 23.79764
318 - 0 - 24.00134
319 - 0 - 24.15827
320 - 0 - 24.1856
321 - 0 - 24.21208
322 - 0 - 24.27584
323 - 0 - 24.3273
324 - 0 - 35.8696
325 - 0 - 66.95816
326 - 0 - 66.98669
327 - 0 - 67.03328
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 1.08715  
2 C -0.27133  
3 C 0.13537  
4 C -0.43811  
5 C -0.26085  
6 C -0.27796  
7 C -0.21987  
8 H 0.19466  
9 H 0.17456  
10 H 0.15416  
11 N -0.83710  
12 H 0.35490  
13 H 0.36934  
14 F -0.38468  
15 F -0.39888  
16 F -0.38136  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998987350 - -10.195210600
2 C1 Val(2S) 0.803411108 - -0.125392685
3 C1 Ryd(3S) 0.004297429 - 1.088888262
4 C1 Ryd(5S) 0.000119606 - 13.049979929
5 C1 Ryd(4S) 0.000046957 - 9.963693000
6 C1 Val(2p) 0.897510964 - 0.004448626
7 C1 Ryd(4p) 0.009047306 - 1.475657444
8 C1 Ryd(3p) 0.000548458 - 0.621657052
9 C1 Ryd(5p) 0.000144194 - 1.767239806
10 C1 Val(2p) 0.565771276 - 0.007988179
11 C1 Ryd(4p) 0.011923533 - 1.399977874
12 C1 Ryd(3p) 0.000391363 - 0.791881739
13 C1 Ryd(5p) 0.000109290 - 2.167638413
14 C1 Val(2p) 0.595194660 - 0.009749100
15 C1 Ryd(4p) 0.010090477 - 1.292106386
16 C1 Ryd(3p) 0.000420789 - 0.699164192
17 C1 Ryd(5p) 0.000155788 - 2.004560420
18 C1 Ryd(3d) 0.001881679 - 3.053772124
19 C1 Ryd(4d) 0.000175186 - 3.318203160
20 C1 Ryd(3d) 0.003002092 - 2.726233700
21 C1 Ryd(4d) 0.000135682 - 3.130357664
22 C1 Ryd(3d) 0.003379805 - 2.709936031
23 C1 Ryd(4d) 0.000208105 - 3.048635648
24 C1 Ryd(3d) 0.002420412 - 3.054670801
25 C1 Ryd(4d) 0.000187783 - 3.212828815
26 C1 Ryd(3d) 0.003028651 - 2.830293439
27 C1 Ryd(4d) 0.000257069 - 3.234296346
28 C2 Cor(1S) 1.998743168 - -9.886478605
29 C2 Val(2S) 0.891283368 - 0.004883510
30 C2 Ryd(4S) 0.001888884 - 1.727446912
31 C2 Ryd(3S) 0.000632043 - 1.124650909
32 C2 Ryd(5S) 0.000009761 - 22.003015319
33 C2 Val(2p) 1.037872597 - 0.057862327
34 C2 Ryd(4p) 0.006035634 - 1.298768715
35 C2 Ryd(3p) 0.000729430 - 1.213628465
36 C2 Ryd(5p) 0.000127343 - 3.024074897
37 C2 Val(2p) 1.138082250 - 0.069307284
38 C2 Ryd(4p) 0.004216586 - 1.334578033
39 C2 Ryd(3p) 0.001497620 - 0.979959342
40 C2 Ryd(5p) 0.000232306 - 3.070776492
41 C2 Val(2p) 1.177159327 - 0.031138033
42 C2 Ryd(4p) 0.002876165 - 0.654507707
43 C2 Ryd(3p) 0.001762041 - 0.523371863
44 C2 Ryd(5p) 0.000021223 - 2.955442444
45 C2 Ryd(3d) 0.001102681 - 2.129157643
46 C2 Ryd(4d) 0.000574857 - 3.871977619
47 C2 Ryd(3d) 0.001111167 - 1.211816001
48 C2 Ryd(4d) 0.000160302 - 3.639629034
49 C2 Ryd(3d) 0.000406588 - 1.215769570
50 C2 Ryd(4d) 0.000323934 - 3.590358583
51 C2 Ryd(3d) 0.001658776 - 2.252098341
52 C2 Ryd(4d) 0.000714648 - 3.821324156
53 C2 Ryd(3d) 0.002034705 - 1.882799042
54 C2 Ryd(4d) 0.000069851 - 3.729137146
55 C3 Cor(1S) 1.998939765 - -9.907390953
56 C3 Val(2S) 0.864038786 - 0.026674302
57 C3 Ryd(4S) 0.004360553 - 2.236865115
58 C3 Ryd(3S) 0.001371187 - 1.261508437
59 C3 Ryd(5S) 0.000043789 - 19.421167876
60 C3 Val(2p) 1.094746927 - 0.089238467
61 C3 Ryd(4p) 0.005237592 - 1.160926581
62 C3 Ryd(3p) 0.000150067 - 0.701112005
63 C3 Ryd(5p) 0.000178263 - 3.716067378
64 C3 Val(2p) 0.921034277 - 0.127328085
65 C3 Ryd(4p) 0.007465427 - 1.133371570
66 C3 Ryd(3p) 0.000326449 - 0.734980767
67 C3 Ryd(5p) 0.000230536 - 3.766064914
68 C3 Val(2p) 0.958315260 - 0.058539664
69 C3 Ryd(4p) 0.001197921 - 0.743598262
70 C3 Ryd(3p) 0.000672535 - 0.472212056
71 C3 Ryd(5p) 0.000025527 - 2.991014101
72 C3 Ryd(3d) 0.001416064 - 2.467052680
73 C3 Ryd(4d) 0.000546865 - 3.724730394
74 C3 Ryd(3d) 0.000549433 - 2.086886287
75 C3 Ryd(4d) 0.000092365 - 2.844894452
76 C3 Ryd(3d) 0.000508774 - 2.113272959
77 C3 Ryd(4d) 0.000346283 - 2.827107056
78 C3 Ryd(3d) 0.000685448 - 2.466124442
79 C3 Ryd(4d) 0.000662200 - 3.762854867
80 C3 Ryd(3d) 0.001077823 - 2.473040068
81 C3 Ryd(4d) 0.000408363 - 3.320626097
82 C4 Cor(1S) 1.999126108 - -9.801823001
83 C4 Val(2S) 1.197716062 - -0.017304162
84 C4 Ryd(3S) 0.024207769 - 0.610242125
85 C4 Ryd(4S) 0.000124441 - 1.642789621
86 C4 Ryd(5S) 0.000011278 - 22.218953180
87 C4 Val(2p) 1.027237813 - 0.185454899
88 C4 Ryd(4p) 0.006494799 - 1.078376250
89 C4 Ryd(3p) 0.000152145 - 0.692588014
90 C4 Ryd(5p) 0.000112366 - 3.693751014
91 C4 Val(2p) 1.380343187 - 0.131065794
92 C4 Ryd(4p) 0.011144747 - 0.989828543
93 C4 Ryd(3p) 0.000172718 - 0.587407198
94 C4 Ryd(5p) 0.000048834 - 3.696263172
95 C4 Val(2p) 0.775673377 - 0.127490714
96 C4 Ryd(4p) 0.000726478 - 0.785123716
97 C4 Ryd(3p) 0.000506591 - 0.454419822
98 C4 Ryd(5p) 0.000019941 - 2.989056520
99 C4 Ryd(3d) 0.002992627 - 1.803231271
100 C4 Ryd(4d) 0.000357429 - 3.946323478
101 C4 Ryd(3d) 0.000761838 - 1.300614844
102 C4 Ryd(4d) 0.000121871 - 3.592512286
103 C4 Ryd(3d) 0.001878819 - 1.238035245
104 C4 Ryd(4d) 0.000094128 - 3.565706288
105 C4 Ryd(3d) 0.003389866 - 1.980337594
106 C4 Ryd(4d) 0.000465391 - 3.979247814
107 C4 Ryd(3d) 0.004220793 - 1.652062385
108 C4 Ryd(4d) 0.000008278 - 3.731435481
109 C5 Cor(1S) 1.999177726 - -9.856714187
110 C5 Val(2S) 0.967125982 - -0.006787983
111 C5 Ryd(3S) 0.001668268 - 1.129882197
112 C5 Ryd(4S) 0.000075719 - 2.140948338
113 C5 Ryd(5S) 0.000006883 - 20.909620663
114 C5 Val(2p) 1.156437189 - 0.118916739
115 C5 Ryd(4p) 0.008837624 - 1.147564684
116 C5 Ryd(3p) 0.000488366 - 0.649251831
117 C5 Ryd(5p) 0.000121519 - 3.439864333
118 C5 Val(2p) 1.092863395 - 0.118954501
119 C5 Ryd(3p) 0.010812145 - 0.900115431
120 C5 Ryd(4p) 0.000246595 - 0.943276681
121 C5 Ryd(5p) 0.000114324 - 3.481555034
122 C5 Val(2p) 1.014468009 - 0.063370818
123 C5 Ryd(4p) 0.001514364 - 0.695192538
124 C5 Ryd(3p) 0.001015720 - 0.491190140
125 C5 Ryd(5p) 0.000040216 - 2.882386716
126 C5 Ryd(3d) 0.000965119 - 1.964113254
127 C5 Ryd(4d) 0.000470791 - 3.660979872
128 C5 Ryd(3d) 0.000417984 - 1.462660729
129 C5 Ryd(4d) 0.000074670 - 3.149808314
130 C5 Ryd(3d) 0.000170715 - 1.591020946
131 C5 Ryd(4d) 0.000158042 - 3.286482443
132 C5 Ryd(3d) 0.001324878 - 2.341637805
133 C5 Ryd(4d) 0.000565084 - 3.869322793
134 C5 Ryd(3d) 0.001596555 - 1.927401426
135 C5 Ryd(4d) 0.000091499 - 3.531915636
136 C6 Cor(1S) 1.999103813 - -9.863406803
137 C6 Val(2S) 0.950470540 - -0.002552473
138 C6 Ryd(3S) 0.001428578 - 1.223497466
139 C6 Ryd(4S) 0.000112531 - 2.716332882
140 C6 Ryd(5S) 0.000014311 - 20.121032951
141 C6 Val(2p) 1.085967941 - 0.106588821
142 C6 Ryd(4p) 0.005386750 - 0.932496823
143 C6 Ryd(3p) 0.000540246 - 0.765554301
144 C6 Ryd(5p) 0.000140011 - 3.413263979
145 C6 Val(2p) 1.144238564 - 0.103009259
146 C6 Ryd(4p) 0.007022283 - 1.049490227
147 C6 Ryd(3p) 0.000535507 - 0.787548043
148 C6 Ryd(5p) 0.000076176 - 3.418485637
149 C6 Val(2p) 1.074147427 - 0.047133309
150 C6 Ryd(4p) 0.003284768 - 0.601998557
151 C6 Ryd(3p) 0.000694624 - 0.558257909
152 C6 Ryd(5p) 0.000010979 - 2.872309493
153 C6 Ryd(3d) 0.000636228 - 2.333161093
154 C6 Ryd(4d) 0.000721069 - 3.664179276
155 C6 Ryd(3d) 0.000177076 - 1.684527422
156 C6 Ryd(4d) 0.000162043 - 3.087969370
157 C6 Ryd(3d) 0.000314682 - 1.636360104
158 C6 Ryd(4d) 0.000107049 - 3.031586242
159 C6 Ryd(3d) 0.000817459 - 2.375340098
160 C6 Ryd(4d) 0.000416602 - 3.664395700
161 C6 Ryd(3d) 0.001312669 - 2.045134987
162 C6 Ryd(4d) 0.000121259 - 3.343872325
163 C7 Cor(1S) 1.999068510 - -9.874458143
164 C7 Val(2S) 0.933300593 - -0.003299969
165 C7 Ryd(4S) 0.001547872 - 1.343520285
166 C7 Ryd(3S) 0.000091338 - 0.753927265
167 C7 Ryd(5S) 0.000021260 - 21.775513116
168 C7 Val(2p) 1.103910658 - 0.092981127
169 C7 Ryd(4p) 0.004533289 - 1.175123677
170 C7 Ryd(3p) 0.000192785 - 0.707379034
171 C7 Ryd(5p) 0.000153489 - 3.595521682
172 C7 Val(2p) 1.119853549 - 0.101475184
173 C7 Ryd(4p) 0.005076213 - 1.173173316
174 C7 Ryd(3p) 0.000434908 - 0.652723067
175 C7 Ryd(5p) 0.000064587 - 3.538330911
176 C7 Val(2p) 1.042806260 - 0.039159448
177 C7 Ryd(4p) 0.002326188 - 0.670308965
178 C7 Ryd(3p) 0.001158605 - 0.475628674
179 C7 Ryd(5p) 0.000023093 - 2.948409859
180 C7 Ryd(3d) 0.000901787 - 2.197622302
181 C7 Ryd(4d) 0.000805958 - 3.866963471
182 C7 Ryd(3d) 0.000265039 - 1.441775158
183 C7 Ryd(4d) 0.000264773 - 3.308628227
184 C7 Ryd(3d) 0.000409552 - 1.414736114
185 C7 Ryd(4d) 0.000100943 - 3.293552293
186 C7 Ryd(3d) 0.000693742 - 2.221109112
187 C7 Ryd(4d) 0.000389463 - 3.849032456
188 C7 Ryd(3d) 0.001434225 - 1.902431451
189 C7 Ryd(4d) 0.000041531 - 3.583606042
190 H8 Val(1S) 0.803683863 - 0.187122551
191 H8 Ryd(2S) 0.000677644 - 1.529544107
192 H8 Ryd(3S) 0.000211770 - 1.755073219
193 H8 Ryd(2p) 0.000174412 - 2.813835673
194 H8 Ryd(2p) 0.000330160 - 2.989935788
195 H8 Ryd(2p) 0.000258705 - 2.081998785
196 H9 Val(1S) 0.823217786 - 0.182026997
197 H9 Ryd(2S) 0.001301771 - 1.454867677
198 H9 Ryd(3S) 0.000201434 - 1.912963678
199 H9 Ryd(2p) 0.000141081 - 2.786043087
200 H9 Ryd(2p) 0.000349255 - 2.942627129
201 H9 Ryd(2p) 0.000232036 - 2.063839411
202 H10 Val(1S) 0.840903449 - 0.199916060
203 H10 Ryd(2S) 0.004200513 - 0.675879736
204 H10 Ryd(3S) 0.000174290 - 2.481065208
205 H10 Ryd(2p) 0.000285988 - 3.074530913
206 H10 Ryd(2p) 0.000080229 - 2.683858739
207 H10 Ryd(2p) 0.000191682 - 2.051050395
208 N11 Cor(1S) 1.999434516 - -13.982045267
209 N11 Val(2S) 1.375763815 - -0.408604130
210 N11 Ryd(3S) 0.003275020 - 0.735712640
211 N11 Ryd(4S) 0.000197094 - 2.016402118
212 N11 Ryd(5S) 0.000002515 - 35.295497955
213 N11 Val(2p) 1.391997590 - -0.049164796
214 N11 Ryd(3p) 0.003679370 - 0.843497697
215 N11 Ryd(4p) 0.000484147 - 1.026180022
216 N11 Ryd(5p) 0.000026519 - 4.681789385
217 N11 Val(2p) 1.322032267 - -0.056594882
218 N11 Ryd(3p) 0.002557670 - 0.857105145
219 N11 Ryd(4p) 0.000332416 - 0.882318028
220 N11 Ryd(5p) 0.000045244 - 4.585643179
221 N11 Val(2p) 1.716635403 - -0.077807549
222 N11 Ryd(3p) 0.007704404 - 0.580077495
223 N11 Ryd(4p) 0.000329984 - 0.875884971
224 N11 Ryd(5p) 0.000018549 - 4.096578602
225 N11 Ryd(3d) 0.002195354 - 1.844149166
226 N11 Ryd(4d) 0.000088868 - 5.254287532
227 N11 Ryd(3d) 0.004084574 - 1.657476102
228 N11 Ryd(4d) 0.000039259 - 5.142570952
229 N11 Ryd(3d) 0.001652945 - 1.462072566
230 N11 Ryd(4d) 0.000028177 - 5.023617857
231 N11 Ryd(3d) 0.000957517 - 1.728756672
232 N11 Ryd(4d) 0.000086371 - 5.222765245
233 N11 Ryd(3d) 0.003399933 - 1.580382349
234 N11 Ryd(4d) 0.000053965 - 5.067613094
235 H12 Val(1S) 0.642499765 - 0.227021856
236 H12 Ryd(2S) 0.001061134 - 1.015879268
237 H12 Ryd(3S) 0.000507936 - 2.167539932
238 H12 Ryd(2p) 0.000257578 - 2.731896493
239 H12 Ryd(2p) 0.000234098 - 2.331948269
240 H12 Ryd(2p) 0.000538764 - 2.430133821
241 H13 Val(1S) 0.622812137 - 0.244216103
242 H13 Ryd(2S) 0.006524597 - 0.600968047
243 H13 Ryd(3S) 0.000530665 - 2.363519463
244 H13 Ryd(2p) 0.000272179 - 2.640528676
245 H13 Ryd(2p) 0.000190413 - 2.643981677
246 H13 Ryd(2p) 0.000334265 - 2.154302643
247 F14 Cor(1S) 1.999917054 - -24.318978056
248 F14 Val(2S) 1.850150273 - -1.180521347
249 F14 Ryd(3S) 0.000817819 - 1.207777318
250 F14 Ryd(4S) 0.000235035 - 2.563259321
251 F14 Ryd(5S) 0.000000204 - 66.685381676
252 F14 Val(2p) 1.904656218 - -0.315030165
253 F14 Ryd(3p) 0.001375276 - 0.780321915
254 F14 Ryd(4p) 0.000052621 - 1.722320824
255 F14 Ryd(5p) 0.000016213 - 6.207573661
256 F14 Val(2p) 1.680581895 - -0.325903520
257 F14 Ryd(3p) 0.000619389 - 0.622365408
258 F14 Ryd(4p) 0.000200006 - 1.864620529
259 F14 Ryd(5p) 0.000034913 - 6.211835702
260 F14 Val(2p) 1.939965194 - -0.312726653
261 F14 Ryd(3p) 0.000754621 - 0.571462236
262 F14 Ryd(4p) 0.000072217 - 1.735654798
263 F14 Ryd(5p) 0.000006902 - 6.188077624
264 F14 Ryd(3d) 0.001401712 - 2.770210821
265 F14 Ryd(4d) 0.000015280 - 9.464329258
266 F14 Ryd(3d) 0.000331691 - 2.259007064
267 F14 Ryd(4d) 0.000004177 - 9.201559218
268 F14 Ryd(3d) 0.001326450 - 2.502236970
269 F14 Ryd(4d) 0.000016368 - 9.359844566
270 F14 Ryd(3d) 0.001507252 - 2.695267920
271 F14 Ryd(4d) 0.000016849 - 9.452069290
272 F14 Ryd(3d) 0.000593446 - 2.462661474
273 F14 Ryd(4d) 0.000010350 - 9.311683193
274 F15 Cor(1S) 1.999921382 - -24.318913232
275 F15 Val(2S) 1.858963406 - -1.178189701
276 F15 Ryd(3S) 0.000768095 - 1.071866130
277 F15 Ryd(4S) 0.000306735 - 2.475136442
278 F15 Ryd(5S) 0.000000185 - 66.746988461
279 F15 Val(2p) 1.897307673 - -0.310779378
280 F15 Ryd(3p) 0.001315267 - 0.661199674
281 F15 Ryd(4p) 0.000076217 - 1.687406121
282 F15 Ryd(5p) 0.000023660 - 6.304209346
283 F15 Val(2p) 1.854124924 - -0.313148939
284 F15 Ryd(3p) 0.000695558 - 0.658949922
285 F15 Ryd(4p) 0.000166741 - 1.737520627
286 F15 Ryd(5p) 0.000023269 - 6.328387148
287 F15 Val(2p) 1.779214623 - -0.315339099
288 F15 Ryd(3p) 0.000772346 - 0.600755299
289 F15 Ryd(4p) 0.000106739 - 1.791594147
290 F15 Ryd(5p) 0.000026506 - 6.305385748
291 F15 Ryd(3d) 0.000678001 - 2.433586260
292 F15 Ryd(4d) 0.000006801 - 9.301070133
293 F15 Ryd(3d) 0.001046874 - 2.599306715
294 F15 Ryd(4d) 0.000010116 - 9.383134017
295 F15 Ryd(3d) 0.001329810 - 2.659463898
296 F15 Ryd(4d) 0.000018860 - 9.422241380
297 F15 Ryd(3d) 0.000668441 - 2.385526067
298 F15 Ryd(4d) 0.000009378 - 9.293237150
299 F15 Ryd(3d) 0.001286136 - 2.578575257
300 F15 Ryd(4d) 0.000015932 - 9.390323165
301 F16 Cor(1S) 1.999916607 - -24.310926744
302 F16 Val(2S) 1.854236194 - -1.172662604
303 F16 Ryd(3S) 0.000967325 - 1.021019448
304 F16 Ryd(4S) 0.000320819 - 2.475449592
305 F16 Ryd(5S) 0.000000178 - 66.749415515
306 F16 Val(2p) 1.898828843 - -0.305280875
307 F16 Ryd(3p) 0.001250069 - 0.670084393
308 F16 Ryd(4p) 0.000067538 - 1.738169555
309 F16 Ryd(5p) 0.000025662 - 6.243385114
310 F16 Val(2p) 1.901030046 - -0.304678866
311 F16 Ryd(3p) 0.000726477 - 0.652480146
312 F16 Ryd(4p) 0.000117537 - 1.770380884
313 F16 Ryd(5p) 0.000015687 - 6.269835843
314 F16 Val(2p) 1.717590231 - -0.313949199
315 F16 Ryd(3p) 0.000758278 - 0.625812224
316 F16 Ryd(4p) 0.000130876 - 1.848251775
317 F16 Ryd(5p) 0.000035514 - 6.238975929
318 F16 Ryd(3d) 0.000452410 - 2.353496479
319 F16 Ryd(4d) 0.000004427 - 9.257899902
320 F16 Ryd(3d) 0.001263153 - 2.685471557
321 F16 Ryd(4d) 0.000013020 - 9.432144201
322 F16 Ryd(3d) 0.001411839 - 2.619888979
323 F16 Ryd(4d) 0.000018395 - 9.411845099
324 F16 Ryd(3d) 0.000460629 - 2.339001790
325 F16 Ryd(4d) 0.000006983 - 9.264699126
326 F16 Ryd(3d) 0.001688059 - 2.723599442
327 F16 Ryd(4d) 0.000023805 - 9.464182274

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(39.44%)p1.53(60.52%)d0.00(0.04%) 1.038378929 - -0.025506313
2 BD(1)C2(C1) 2s(27.12%)p2.68(72.77%)d0.00(0.11%) 0.999445010 - 0.003910558
3 BD(1)C1(F14) 1s(20.42%)p3.88(79.26%)d0.02(0.33%) 0.596762158 - -0.010979093
4 BD(1)F14(C1) 14s(27.74%)p2.60(72.14%)d0.00(0.12%) 1.487273304 - -0.547693741
5 BD(1)C1(F15) 1s(19.70%)p4.06(79.95%)d0.02(0.35%) 0.612460730 - -0.015348056
6 BD(1)F15(C1) 15s(26.53%)p2.76(73.34%)d0.00(0.12%) 1.497038706 - -0.532408139
7 BD(1)C1(F16) 1s(20.36%)p3.89(79.28%)d0.02(0.36%) 0.616477227 - -0.009714709
8 BD(1)F16(C1) 16s(26.97%)p2.70(72.91%)d0.00(0.13%) 1.488130554 - -0.532794014
9 BD(1)C2(C3) 2s(36.62%)p1.73(63.31%)d0.00(0.07%) 1.043421291 - 0.070999186
10 BD(1)C3(C2) 3s(34.69%)p1.88(65.23%)d0.00(0.08%) 0.973100705 - 0.099849712
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.177612896 - 0.030461352
12 BD(2)C3(C2) 3s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.958324336 - 0.059485781
13 BD(1)C2(C7) 2s(36.18%)p1.76(63.75%)d0.00(0.07%) 1.028069304 - 0.068438696
14 BD(1)C7(C2) 7s(34.49%)p1.90(65.40%)d0.00(0.12%) 0.962866715 - 0.096825404
15 BD(1)C3(C4) 3s(38.72%)p1.58(61.20%)d0.00(0.08%) 1.101804968 - 0.060892255
16 BD(1)C4(C3) 4s(31.52%)p2.16(68.14%)d0.01(0.34%) 0.881323510 - 0.183434387
17 BD(1)C3(N11) 3s(26.34%)p2.79(73.56%)d0.00(0.09%) 0.810130810 - 0.094316089
18 BD(1)N11(C3) 11s(36.48%)p1.74(63.33%)d0.01(0.20%) 1.220622941 - -0.146252215
19 BD(1)C4(C5) 4s(36.57%)p1.73(63.13%)d0.01(0.30%) 0.915456540 - 0.183725721
20 BD(1)C5(C4) 5s(39.07%)p1.56(60.80%)d0.00(0.12%) 1.069686499 - 0.085827554
21 BD(2)C4(C5) 4s(0.01%)p99.99(99.68%)d24.51(0.31%) 0.778567782 - 0.130817495
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.015815115 - 0.061691429
23 BD(1)C5(C6) 5s(35.58%)p1.81(64.32%)d0.00(0.10%) 0.984394797 - 0.107564480
24 BD(1)C6(C5) 6s(36.50%)p1.74(63.39%)d0.00(0.10%) 1.033394669 - 0.089646026
25 BD(1)C5(H10) 5s(25.19%)p2.97(74.74%)d0.00(0.07%) 1.171414401 - 0.055622915
26 BD(1)H10(C5) 10s(99.97%)p0.00(0.03%) 0.841103613 - 0.203384439
27 BD(1)C6(C7) 6s(35.64%)p1.80(64.23%)d0.00(0.13%) 0.981822580 - 0.104967129
28 BD(1)C7(C6) 7s(37.28%)p1.68(62.63%)d0.00(0.10%) 1.011329637 - 0.092422429
29 BD(2)C6(C7) 6s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.075630844 - 0.045396520
30 BD(2)C7(C6) 7s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.043549387 - 0.038373954
31 BD(1)C6(H9) 6s(27.71%)p2.61(72.25%)d0.00(0.04%) 1.173094026 - 0.032955018
32 BD(1)H9(C6) 9s(99.96%)p0.00(0.04%) 0.823594580 - 0.184721084
33 BD(1)C7(H8) 7s(28.09%)p2.56(71.86%)d0.00(0.05%) 1.188453980 - 0.021211972
34 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.804030343 - 0.189628186
35 BD(1)N11(H12) 11s(24.13%)p3.13(75.63%)d0.01(0.24%) 1.356137718 - -0.141481964
36 BD(1)H12(N11) 12s(99.96%)p0.00(0.04%) 0.642717025 - 0.232002969
37 BD(1)N11(H13) 11s(24.64%)p3.05(75.13%)d0.01(0.23%) 1.384411969 - -0.142768880
38 BD(1)H13(N11) 13s(99.97%)p0.00(0.03%) 0.622905319 - 0.253254333
39 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998995892 - -10.195147149
40 CR(1)C2 s(100.00%) 1.998743228 - -9.886892594
41 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998944780 - -9.907447436
42 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999124605 - -9.801893406
43 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999180750 - -9.856873231
44 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999107676 - -9.863747919
45 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999071124 - -9.874664192
46 CR(1)N11 s(100.00%)p0.00(0.00%) 1.999431569 - -13.982154761
47 CR(1)F14 s(100.00%) 1.999916804 - -24.319663340
48 CR(1)F15 s(100.00%) 1.999921173 - -24.319558414
49 CR(1)F16 s(100.00%) 1.999916349 - -24.311638919
50 LP(1)C4 s(33.41%)p1.99(66.34%)d0.01(0.25%) 1.851137525 - -0.030822866
51 LP(1)N11 s(14.65%)p5.82(85.21%)d0.01(0.14%) 1.866838426 - -0.154409672
52 LP(1)F14 s(72.21%)p0.38(27.79%)d0.00(0.00%) 1.989837091 - -0.960700331
53 LP(2)F14 s(0.05%)p99.99(99.89%)d1.34(0.07%) 1.959150174 - -0.313684834
54 LP(3)F14 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.944833628 - -0.313341259
55 LP(1)F15 s(73.44%)p0.36(26.55%)d0.00(0.00%) 1.990011892 - -0.967434734
56 LP(2)F15 s(0.01%)p1.00(99.93%)d0.00(0.06%) 1.962210136 - -0.309204953
57 LP(3)F15 s(0.01%)p99.99(99.92%)d5.55(0.07%) 1.945766010 - -0.309971192
58 LP(1)F16 s(72.99%)p0.37(27.01%)d0.00(0.00%) 1.989800943 - -0.957633481
59 LP(2)F16 s(0.04%)p99.99(99.89%)d1.61(0.07%) 1.958552101 - -0.303701019
60 LP(3)F16 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.940983669 - -0.303806576
61 RY*(1)C1 s(0.00%)p1.00(94.86%)d0.05(5.14%) 0.012503825 - 1.335335515
62 RY*(2)C1 s(0.29%)p99.99(85.52%)d49.77(14.19%) 0.011835807 - 1.302248034
63 RY*(3)C1 s(13.51%)p6.01(81.22%)d0.39(5.28%) 0.010031608 - 1.298748208
64 RY*(4)C1 s(54.38%)p0.23(12.63%)d0.61(32.99%) 0.003694321 - 1.322594103
65 RY*(5)C1 s(1.04%)p14.53(15.12%)d80.61(83.84%) 0.003388415 - 2.356066218
66 RY*(6)C1 s(0.01%)p1.00(25.83%)d2.87(74.16%) 0.003042255 - 2.368724508
67 RY*(7)C1 s(0.06%)p73.60(4.09%)d99.99(95.85%) 0.002680449 - 2.532367203
68 RY*(8)C1 s(0.32%)p9.03(2.92%)d99.99(96.75%) 0.001485255 - 3.087723759
69 RY*(9)C1 s(32.10%)p0.96(30.81%)d1.16(37.09%) 0.000641723 - 2.245067220
70 RY*(10)C1 s(10.16%)p6.83(69.40%)d2.01(20.44%) 0.000196911 - 4.531287782
71 RY*(11)C1 s(0.39%)p99.99(85.26%)d36.38(14.34%) 0.000083140 - 1.149703620
72 RY*(12)C1 s(9.25%)p6.84(63.29%)d2.97(27.47%) 0.000086755 - 3.694606792
73 RY*(13)C1 s(15.82%)p4.30(68.05%)d1.02(16.12%) 0.000030507 - 4.868085139
74 RY*(14)C1 s(3.98%)p12.44(49.49%)d11.70(46.54%) 0.000028719 - 3.293950417
75 RY*(15)C1 s(85.23%)p0.15(13.14%)d0.02(1.64%) 0.000003418 - 6.594345855
76 RY*(16)C1 s(0.16%)p99.99(27.49%)d99.99(72.35%) 0.000004338 - 2.726634265
77 RY*(17)C1 s(5.23%)p15.37(80.34%)d2.76(14.43%) 0.000007555 - 1.222827213
78 RY*(18)C1 s(0.51%)p27.24(13.95%)d99.99(85.54%) 0.000003616 - 3.065195827
79 RY*(19)C1 s(62.48%)p0.38(23.64%)d0.22(13.88%) 0.000004535 - 8.061561719
80 RY*(20)C1 s(1.14%)p5.15(5.89%)d81.34(92.97%) 0.000004188 - 3.274625823
81 RY*(21)C1 s(1.38%)p8.66(11.95%)d62.79(86.67%) 0.000008660 - 3.413663116
82 RY*(22)C1 s(2.63%)p13.72(36.11%)d23.28(61.26%) 0.000006075 - 2.854587846
83 RY*(1)C2 s(0.03%)p99.99(93.53%)d99.99(6.44%) 0.006676672 - 1.402681656
84 RY*(2)C2 s(4.92%)p16.05(78.97%)d3.27(16.11%) 0.004391668 - 1.323170147
85 RY*(3)C2 s(0.08%)p99.99(78.66%)d99.99(21.25%) 0.003314541 - 0.715655841
86 RY*(4)C2 s(1.83%)p47.05(86.16%)d6.56(12.01%) 0.002187522 - 0.900271049
87 RY*(5)C2 s(8.36%)p5.62(46.95%)d5.35(44.69%) 0.001770828 - 1.842111377
88 RY*(6)C2 s(35.34%)p1.32(46.71%)d0.51(17.96%) 0.001550844 - 1.059860907
89 RY*(7)C2 s(13.79%)p2.85(39.34%)d3.40(46.87%) 0.001030479 - 1.751462346
90 RY*(8)C2 s(26.65%)p0.43(11.55%)d2.32(61.80%) 0.000640119 - 2.363857962
91 RY*(9)C2 s(28.72%)p0.83(23.77%)d1.65(47.51%) 0.000510187 - 2.071173548
92 RY*(10)C2 s(11.93%)p1.38(16.43%)d6.01(71.65%) 0.000455706 - 1.943908756
93 RY*(11)C2 s(40.45%)p0.92(37.25%)d0.55(22.30%) 0.000367347 - 1.971072199
94 RY*(12)C2 s(9.63%)p2.16(20.80%)d7.22(69.57%) 0.000367136 - 1.344644765
95 RY*(13)C2 s(3.63%)p10.23(37.13%)d16.31(59.24%) 0.000256708 - 1.972453400
96 RY*(14)C2 s(2.69%)p14.50(39.03%)d21.65(58.28%) 0.000179816 - 2.659634626
97 RY*(15)C2 s(2.50%)p9.32(23.30%)d29.67(74.20%) 0.000146721 - 2.964934377
98 RY*(16)C2 s(1.09%)p22.22(24.30%)d68.24(74.61%) 0.000069071 - 3.363601757
99 RY*(17)C2 s(8.47%)p0.64(5.43%)d10.17(86.10%) 0.000060623 - 3.561613756
100 RY*(18)C2 s(0.70%)p6.45(4.52%)d99.99(94.78%) 0.000020350 - 3.214836422
101 RY*(19)C2 s(3.80%)p22.41(85.11%)d2.92(11.10%) 0.000024948 - 3.369813778
102 RY*(20)C2 s(0.01%)p1.00(98.06%)d0.02(1.94%) 0.000006921 - 2.945048358
103 RY*(21)C2 s(95.34%)p0.03(2.86%)d0.02(1.81%) 0.000002998 - 20.822750718
104 RY*(22)C2 s(0.12%)p2.87(0.34%)d99.99(99.54%) 0.000004322 - 3.679525838
105 RY*(1)C3 s(43.69%)p0.99(43.10%)d0.30(13.21%) 0.007287504 - 1.745691803
106 RY*(2)C3 s(1.55%)p62.03(95.93%)d1.63(2.52%) 0.005634639 - 1.271762737
107 RY*(3)C3 s(25.72%)p2.17(55.80%)d0.72(18.47%) 0.003633998 - 1.488188526
108 RY*(4)C3 s(9.63%)p7.16(68.93%)d2.23(21.43%) 0.002111152 - 1.162856985
109 RY*(5)C3 s(29.59%)p1.11(32.79%)d1.27(37.61%) 0.001015825 - 1.908999025
110 RY*(6)C3 s(5.91%)p3.59(21.20%)d12.32(72.88%) 0.000878753 - 2.522843842
111 RY*(7)C3 s(18.99%)p0.45(8.50%)d3.82(72.51%) 0.000561217 - 2.783807013
112 RY*(8)C3 s(11.78%)p1.94(22.84%)d5.55(65.38%) 0.000376195 - 1.836432022
113 RY*(9)C3 s(2.00%)p7.21(14.39%)d41.89(83.62%) 0.000237222 - 2.818779164
114 RY*(10)C3 s(22.20%)p1.10(24.32%)d2.41(53.48%) 0.000204868 - 2.404328841
115 RY*(11)C3 s(7.26%)p6.26(45.44%)d6.52(47.30%) 0.000099220 - 3.363905864
116 RY*(12)C3 s(12.07%)p5.05(61.00%)d2.23(26.93%) 0.000060762 - 3.518007228
117 RY*(13)C3 s(12.88%)p1.55(20.02%)d5.21(67.10%) 0.000066856 - 2.003976122
118 RY*(14)C3 s(2.07%)p29.89(61.78%)d17.49(36.16%) 0.000039811 - 1.878123240
119 RY*(15)C3 s(3.42%)p7.40(25.34%)d20.81(71.23%) 0.000043017 - 2.324168672
120 RY*(16)C3 s(0.48%)p17.27(8.27%)d99.99(91.25%) 0.000011490 - 2.679402607
121 RY*(17)C3 s(22.53%)p2.37(53.43%)d1.07(24.04%) 0.000017438 - 6.047055611
122 RY*(18)C3 s(10.52%)p3.46(36.36%)d5.05(53.13%) 0.000014763 - 4.542795521
123 RY*(19)C3 s(0.69%)p96.76(66.73%)d47.24(32.58%) 0.000018415 - 1.385220037
124 RY*(20)C3 s(56.23%)p0.69(38.53%)d0.09(5.24%) 0.000002344 - 12.080471443
125 RY*(21)C3 s(0.41%)p99.99(93.54%)d14.74(6.05%) 0.000002300 - 2.924605738
126 RY*(22)C3 s(0.61%)p2.98(1.81%)d99.99(97.58%) 0.000005088 - 3.721349487
127 RY*(1)C4 s(22.73%)p2.96(67.19%)d0.44(10.08%) 0.006415282 - 0.873803382
128 RY*(2)C4 s(1.47%)p64.36(94.42%)d2.80(4.11%) 0.002705403 - 1.224567907
129 RY*(3)C4 s(64.01%)p0.47(30.13%)d0.09(5.87%) 0.001532283 - 1.225704415
130 RY*(4)C4 s(0.20%)p99.99(97.11%)d13.42(2.69%) 0.000608507 - 0.519743304
131 RY*(5)C4 s(1.31%)p21.17(27.80%)d53.98(70.89%) 0.000329703 - 1.944900065
132 RY*(6)C4 s(19.17%)p0.18(3.41%)d4.04(77.42%) 0.000256361 - 1.837664367
133 RY*(7)C4 s(2.86%)p9.66(27.65%)d24.27(69.48%) 0.000172329 - 3.376763511
134 RY*(8)C4 s(10.81%)p2.44(26.42%)d5.81(62.77%) 0.000139158 - 2.812157886
135 RY*(9)C4 s(5.37%)p0.85(4.57%)d16.77(90.06%) 0.000110792 - 1.746532370
136 RY*(10)C4 s(3.81%)p24.22(92.36%)d1.00(3.82%) 0.000075913 - 0.864623794
137 RY*(11)C4 s(1.74%)p34.42(60.00%)d21.95(38.26%) 0.000038561 - 1.595674028
138 RY*(12)C4 s(17.05%)p0.45(7.75%)d4.41(75.20%) 0.000032268 - 3.341830143
139 RY*(13)C4 s(30.96%)p0.64(19.91%)d1.59(49.13%) 0.000032528 - 2.716116205
140 RY*(14)C4 s(13.43%)p0.60(8.08%)d5.84(78.50%) 0.000006884 - 3.218333108
141 RY*(15)C4 s(1.15%)p16.15(18.52%)d70.03(80.33%) 0.000015856 - 1.262164199
142 RY*(16)C4 s(2.70%)p31.66(85.59%)d4.33(11.70%) 0.000007477 - 3.165954235
143 RY*(17)C4 s(2.88%)p15.56(44.85%)d18.13(52.27%) 0.000009149 - 2.204750609
144 RY*(18)C4 s(0.01%)p59.60(0.86%)d99.99(99.12%) 0.000000115 - 3.572962923
145 RY*(19)C4 s(0.01%)p1.00(96.23%)d0.04(3.76%) 0.000000987 - 3.050412444
146 RY*(20)C4 s(0.20%)p99.99(87.21%)d62.19(12.59%) 0.000004887 - 0.929177357
147 RY*(21)C4 s(96.58%)p0.01(1.36%)d0.02(2.06%) 0.000003592 - 20.990075703
148 RY*(22)C4 s(0.03%)p42.60(1.27%)d99.99(98.70%) 0.000001700 - 3.714016818
149 RY*(1)C5 s(2.40%)p37.77(90.84%)d2.81(6.76%) 0.010006651 - 1.280151192
150 RY*(2)C5 s(1.75%)p53.38(93.32%)d2.82(4.93%) 0.006830058 - 1.224896915
151 RY*(3)C5 s(0.03%)p99.99(88.50%)d99.99(11.47%) 0.001243376 - 0.763237637
152 RY*(4)C5 s(13.09%)p0.92(12.11%)d5.71(74.80%) 0.000823840 - 1.808643984
153 RY*(5)C5 s(0.54%)p39.04(21.21%)d99.99(78.25%) 0.000597858 - 1.651028539
154 RY*(6)C5 s(28.49%)p0.60(16.96%)d1.91(54.55%) 0.000388242 - 1.909752532
155 RY*(7)C5 s(41.41%)p0.08(3.12%)d1.34(55.46%) 0.000166217 - 1.638422466
156 RY*(8)C5 s(19.75%)p1.78(35.25%)d2.28(45.00%) 0.000104719 - 3.015454398
157 RY*(9)C5 s(8.61%)p1.17(10.08%)d9.44(81.31%) 0.000037386 - 2.684350997
158 RY*(10)C5 s(12.29%)p0.24(2.97%)d6.90(84.75%) 0.000038104 - 3.138171605
159 RY*(11)C5 s(12.60%)p5.91(74.40%)d1.03(13.00%) 0.000034230 - 1.588914013
160 RY*(12)C5 s(7.57%)p1.58(11.97%)d10.63(80.46%) 0.000036164 - 2.476111768
161 RY*(13)C5 s(1.07%)p72.92(78.08%)d19.47(20.85%) 0.000022860 - 0.842107032
162 RY*(14)C5 s(38.07%)p0.67(25.59%)d0.95(36.34%) 0.000005701 - 1.997351798
163 RY*(15)C5 s(10.24%)p7.49(76.67%)d1.28(13.09%) 0.000009556 - 2.794618311
164 RY*(16)C5 s(0.02%)p48.87(0.96%)d99.99(99.02%) 0.000000034 - 3.498298357
165 RY*(17)C5 s(1.74%)p2.19(3.82%)d54.15(94.44%) 0.000001142 - 1.268313107
166 RY*(18)C5 s(0.71%)p96.58(68.92%)d42.55(30.36%) 0.000005261 - 1.436673426
167 RY*(19)C5 s(1.17%)p71.91(84.03%)d12.66(14.80%) 0.000002710 - 3.262804672
168 RY*(20)C5 s(0.04%)p99.99(98.23%)d43.43(1.73%) 0.000000280 - 2.980893342
169 RY*(21)C5 s(97.70%)p0.01(0.58%)d0.02(1.72%) 0.000002252 - 20.644480182
170 RY*(22)C5 s(0.87%)p2.95(2.56%)d99.99(96.58%) 0.000001181 - 3.675422277
171 RY*(1)C6 s(2.89%)p31.05(89.59%)d2.61(7.53%) 0.007253435 - 1.350811517
172 RY*(2)C6 s(0.10%)p99.99(90.70%)d92.97(9.20%) 0.002651919 - 0.488663377
173 RY*(3)C6 s(0.80%)p99.99(97.32%)d2.35(1.88%) 0.002341044 - 1.268825340
174 RY*(4)C6 s(65.55%)p0.25(16.53%)d0.27(17.93%) 0.001292062 - 1.401500278
175 RY*(5)C6 s(0.01%)p99.99(4.69%)d99.99(95.30%) 0.000437581 - 2.959881206
176 RY*(6)C6 s(1.92%)p18.22(35.05%)d32.75(63.02%) 0.000323362 - 2.228212815
177 RY*(7)C6 s(12.87%)p2.98(38.39%)d3.79(48.74%) 0.000225098 - 2.025785077
178 RY*(8)C6 s(7.38%)p4.36(32.19%)d8.19(60.43%) 0.000105909 - 2.323175492
179 RY*(9)C6 s(10.45%)p3.48(36.40%)d5.09(53.15%) 0.000073194 - 4.511531601
180 RY*(10)C6 s(22.16%)p2.71(60.00%)d0.81(17.84%) 0.000060607 - 2.022520067
181 RY*(11)C6 s(0.42%)p99.99(54.60%)d99.99(44.99%) 0.000037567 - 0.905727948
182 RY*(12)C6 s(21.09%)p1.28(26.95%)d2.46(51.96%) 0.000032183 - 1.771190649
183 RY*(13)C6 s(41.38%)p0.22(9.13%)d1.20(49.49%) 0.000023442 - 2.002668486
184 RY*(14)C6 s(9.58%)p1.77(17.01%)d7.66(73.41%) 0.000019730 - 3.503409091
185 RY*(15)C6 s(0.40%)p99.99(42.37%)d99.99(57.24%) 0.000008633 - 1.549712810
186 RY*(16)C6 s(0.10%)p48.66(4.97%)d99.99(94.93%) 0.000004058 - 2.167399626
187 RY*(17)C6 s(11.54%)p4.65(53.60%)d3.02(34.86%) 0.000003749 - 2.305980045
188 RY*(18)C6 s(0.09%)p34.24(2.99%)d99.99(96.92%) 0.000000942 - 2.869360414
189 RY*(19)C6 s(0.09%)p99.99(96.42%)d40.59(3.49%) 0.000005051 - 2.933858591
190 RY*(20)C6 s(6.50%)p12.92(84.00%)d1.46(9.50%) 0.000010541 - 2.635642343
191 RY*(21)C6 s(83.98%)p0.06(5.19%)d0.13(10.83%) 0.000000683 - 18.492055913
192 RY*(22)C6 s(0.86%)p2.39(2.06%)d99.99(97.08%) 0.000000600 - 3.590437538
193 RY*(1)C7 s(0.27%)p99.99(87.59%)d45.09(12.14%) 0.006096157 - 1.493055691
194 RY*(2)C7 s(0.25%)p99.99(82.75%)d68.32(17.00%) 0.002620968 - 0.670325233
195 RY*(3)C7 s(0.50%)p99.99(97.05%)d4.87(2.44%) 0.002350984 - 1.260719075
196 RY*(4)C7 s(62.22%)p0.08(5.25%)d0.52(32.53%) 0.001329614 - 1.741074280
197 RY*(5)C7 s(0.16%)p99.99(53.78%)d99.99(46.06%) 0.000984303 - 1.633152680
198 RY*(6)C7 s(11.89%)p4.05(48.11%)d3.36(40.00%) 0.000361138 - 2.045703514
199 RY*(7)C7 s(13.86%)p2.27(31.40%)d3.95(54.74%) 0.000319531 - 2.327707861
200 RY*(8)C7 s(18.54%)p0.82(15.23%)d3.57(66.23%) 0.000155346 - 1.592377481
201 RY*(9)C7 s(2.26%)p12.05(27.26%)d31.15(70.47%) 0.000100435 - 1.570210572
202 RY*(10)C7 s(2.46%)p16.73(41.08%)d22.99(56.46%) 0.000068248 - 1.583591380
203 RY*(11)C7 s(18.14%)p1.21(21.97%)d3.30(59.89%) 0.000038598 - 2.060940658
204 RY*(12)C7 s(31.82%)p1.03(32.87%)d1.11(35.31%) 0.000043338 - 3.203430223
205 RY*(13)C7 s(12.70%)p0.52(6.58%)d6.36(80.72%) 0.000048512 - 4.247339176
206 RY*(14)C7 s(25.59%)p0.90(22.99%)d2.01(51.41%) 0.000014171 - 3.515705000
207 RY*(15)C7 s(7.49%)p8.00(59.97%)d4.34(32.54%) 0.000020006 - 1.307629437
208 RY*(16)C7 s(16.68%)p4.69(78.23%)d0.30(5.09%) 0.000019022 - 6.076686951
209 RY*(17)C7 s(14.54%)p2.21(32.18%)d3.66(53.27%) 0.000016327 - 4.893598235
210 RY*(18)C7 s(4.64%)p2.08(9.65%)d18.46(85.71%) 0.000001867 - 2.976326679
211 RY*(19)C7 s(2.84%)p7.22(20.49%)d27.03(76.67%) 0.000007712 - 2.642969287
212 RY*(20)C7 s(52.71%)p0.62(32.49%)d0.28(14.80%) 0.000001175 - 12.321870291
213 RY*(21)C7 s(0.07%)p99.99(91.31%)d99.99(8.62%) 0.000001328 - 2.840432714
214 RY*(22)C7 s(0.49%)p3.82(1.89%)d99.99(97.62%) 0.000000586 - 3.865858142
215 RY*(1)H8 s(98.53%)p0.01(1.47%) 0.000687837 - 1.591519781
216 RY*(2)H8 s(0.23%)p99.99(99.77%) 0.000258583 - 2.081057578
217 RY*(3)H8 s(88.95%)p0.12(11.05%) 0.000230215 - 1.901845461
218 RY*(4)H8 s(6.46%)p14.49(93.54%) 0.000073084 - 2.734185903
219 RY*(5)H8 s(5.87%)p16.03(94.13%) 0.000056492 - 2.859273213
220 RY*(1)H9 s(99.73%)p0.00(0.27%) 0.001309436 - 1.435716453
221 RY*(2)H9 s(2.32%)p42.10(97.68%) 0.000232577 - 2.062008447
222 RY*(3)H9 s(95.64%)p0.05(4.36%) 0.000204281 - 1.980711964
223 RY*(4)H9 s(0.74%)p99.99(99.26%) 0.000053120 - 2.915219989
224 RY*(5)H9 s(1.62%)p60.89(98.38%) 0.000049368 - 2.763990044
225 RY*(1)H10 s(99.30%)p0.01(0.70%) 0.004259039 - 0.704479876
226 RY*(2)H10 s(93.62%)p0.07(6.38%) 0.000184949 - 2.529291282
227 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000191673 - 2.050660133
228 RY*(4)H10 s(0.70%)p99.99(99.30%) 0.000058491 - 2.675081209
229 RY*(5)H10 s(6.40%)p14.62(93.60%) 0.000038385 - 3.003404112
230 RY*(1)N11 s(2.38%)p38.75(92.08%)d2.33(5.54%) 0.003967213 - 0.730890358
231 RY*(2)N11 s(57.85%)p0.61(35.55%)d0.11(6.61%) 0.002792683 - 0.946228290
232 RY*(3)N11 s(23.44%)p2.85(66.78%)d0.42(9.79%) 0.001821951 - 0.828588440
233 RY*(4)N11 s(3.18%)p19.22(61.05%)d11.26(35.77%) 0.000364028 - 1.110125607
234 RY*(5)N11 s(9.77%)p1.80(17.61%)d7.43(72.61%) 0.000182585 - 1.459622769
235 RY*(6)N11 s(19.49%)p1.07(20.85%)d3.06(59.66%) 0.000138253 - 1.829186236
236 RY*(7)N11 s(7.95%)p7.58(60.29%)d3.99(31.75%) 0.000097259 - 1.847479557
237 RY*(8)N11 s(0.71%)p93.70(66.30%)d46.63(32.99%) 0.000084235 - 1.477572100
238 RY*(9)N11 s(2.00%)p15.68(31.28%)d33.44(66.72%) 0.000053623 - 1.536058785
239 RY*(10)N11 s(18.76%)p1.64(30.79%)d2.69(50.45%) 0.000050518 - 1.938390476
240 RY*(11)N11 s(37.23%)p1.01(37.43%)d0.68(25.34%) 0.000048581 - 1.699642685
241 RY*(12)N11 s(0.47%)p72.07(33.58%)d99.99(65.95%) 0.000017612 - 2.045625030
242 RY*(13)N11 s(7.43%)p10.34(76.79%)d2.13(15.79%) 0.000012784 - 4.108792858
243 RY*(14)N11 s(1.15%)p3.54(4.07%)d82.35(94.78%) 0.000004829 - 4.840587264
244 RY*(15)N11 s(4.70%)p15.60(73.31%)d4.68(21.99%) 0.000006652 - 1.007594818
245 RY*(16)N11 s(0.44%)p8.74(3.82%)d99.99(95.74%) 0.000000611 - 4.831563838
246 RY*(17)N11 s(99.80%)p0.00(0.14%)d0.00(0.06%) 0.000000134 - 35.417064112
247 RY*(18)N11 s(0.11%)p17.85(1.98%)d99.99(97.90%) 0.000000390 - 4.964738621
248 RY*(19)N11 s(0.42%)p99.99(97.35%)d5.32(2.23%) 0.000002894 - 4.076277075
249 RY*(20)N11 s(2.23%)p4.28(9.55%)d39.56(88.22%) 0.000004347 - 4.747370105
250 RY*(21)N11 s(0.55%)p99.99(79.55%)d36.46(19.91%) 0.000009083 - 3.975496228
251 RY*(22)N11 s(0.07%)p7.81(0.54%)d99.99(99.39%) 0.000000597 - 5.034334391
252 RY*(1)H12 s(87.65%)p0.14(12.35%) 0.001166557 - 1.133748521
253 RY*(2)H12 s(60.13%)p0.66(39.87%) 0.000791398 - 2.304609785
254 RY*(3)H12 s(6.98%)p13.33(93.02%) 0.000217307 - 2.273979040
255 RY*(4)H12 s(36.90%)p1.71(63.10%) 0.000173531 - 2.268907364
256 RY*(5)H12 s(8.38%)p10.93(91.62%) 0.000033457 - 2.691171960
257 RY*(1)H13 s(99.54%)p0.00(0.46%) 0.006665566 - 0.608143668
258 RY*(2)H13 s(66.13%)p0.51(33.87%) 0.000725884 - 2.270096694
259 RY*(3)H13 s(17.40%)p4.75(82.60%) 0.000188914 - 2.193849779
260 RY*(4)H13 s(11.35%)p7.81(88.65%) 0.000153700 - 2.383536006
261 RY*(5)H13 s(5.61%)p16.82(94.39%) 0.000024875 - 2.938636128
262 RY*(1)F14 s(4.19%)p22.07(92.47%)d0.80(3.34%) 0.001468174 - 0.775863049
263 RY*(2)F14 s(0.34%)p99.99(97.10%)d7.49(2.56%) 0.000689840 - 0.664913520
264 RY*(3)F14 s(67.43%)p0.24(16.05%)d0.25(16.53%) 0.000606012 - 1.596269370
265 RY*(4)F14 s(38.18%)p1.47(56.09%)d0.15(5.73%) 0.000387441 - 1.774914556
266 RY*(5)F14 s(12.83%)p4.79(61.45%)d2.01(25.72%) 0.000147688 - 2.346428355
267 RY*(6)F14 s(0.57%)p19.51(11.13%)d99.99(88.30%) 0.000130341 - 2.351747404
268 RY*(7)F14 s(1.62%)p32.87(53.23%)d27.88(45.15%) 0.000093312 - 2.520457483
269 RY*(8)F14 s(4.64%)p4.52(20.96%)d16.04(74.40%) 0.000061998 - 3.142684856
270 RY*(9)F14 s(54.94%)p0.70(38.44%)d0.12(6.62%) 0.000026542 - 1.899759486
271 RY*(10)F14 s(1.41%)p23.12(32.64%)d46.71(65.95%) 0.000021990 - 2.475638460
272 RY*(11)F14 s(4.19%)p6.41(26.87%)d16.44(68.94%) 0.000010801 - 2.422319758
273 RY*(12)F14 s(0.05%)p99.99(98.74%)d23.10(1.21%) 0.000000164 - 6.347164416
274 RY*(13)F14 s(0.55%)p99.99(97.40%)d3.72(2.05%) 0.000000592 - 6.139166083
275 RY*(14)F14 s(0.03%)p31.27(1.07%)d99.99(98.90%) 0.000001333 - 9.177806948
276 RY*(15)F14 s(0.04%)p99.99(79.80%)d99.99(20.16%) 0.000005484 - 1.819897891
277 RY*(16)F14 s(0.01%)p1.00(1.74%)d56.51(98.25%) 0.000000161 - 8.900756521
278 RY*(17)F14 s(2.40%)p40.04(95.92%)d0.71(1.69%) 0.000001410 - 6.111320457
279 RY*(18)F14 s(0.03%)p99.99(4.57%)d99.99(95.40%) 0.000001259 - 8.639518791
280 RY*(19)F14 s(4.94%)p2.58(12.75%)d16.66(82.31%) 0.000009926 - 2.374253789
281 RY*(20)F14 s(1.54%)p0.69(1.06%)d63.39(97.40%) 0.000003659 - 8.672457027
282 RY*(21)F14 s(99.94%)p0.00(0.03%)d0.00(0.03%) 0.000000015 - 66.555152686
283 RY*(22)F14 s(0.13%)p5.63(0.75%)d99.99(99.11%) 0.000000281 - 9.132953645
284 RY*(1)F15 s(5.55%)p16.55(91.90%)d0.46(2.54%) 0.001395764 - 0.720634853
285 RY*(2)F15 s(26.21%)p2.59(67.82%)d0.23(5.97%) 0.000881893 - 1.096643217
286 RY*(3)F15 s(26.83%)p2.52(67.52%)d0.21(5.65%) 0.000635913 - 1.239834563
287 RY*(4)F15 s(45.03%)p1.01(45.31%)d0.21(9.66%) 0.000419092 - 1.236313862
288 RY*(5)F15 s(17.80%)p2.74(48.71%)d1.88(33.49%) 0.000236378 - 2.647169248
289 RY*(6)F15 s(2.59%)p4.22(10.93%)d33.41(86.48%) 0.000130438 - 2.312226206
290 RY*(7)F15 s(4.32%)p5.12(22.12%)d17.01(73.56%) 0.000083246 - 2.947977818
291 RY*(8)F15 s(3.43%)p9.55(32.74%)d18.62(63.84%) 0.000058133 - 2.606366707
292 RY*(9)F15 s(0.87%)p85.61(74.57%)d28.20(24.56%) 0.000033805 - 2.189842796
293 RY*(10)F15 s(11.39%)p1.47(16.79%)d6.31(71.82%) 0.000017853 - 2.479818905
294 RY*(11)F15 s(9.91%)p5.51(54.65%)d3.58(35.44%) 0.000017214 - 2.597765424
295 RY*(12)F15 s(34.59%)p1.20(41.59%)d0.69(23.82%) 0.000011390 - 2.231996862
296 RY*(13)F15 s(0.00%)p1.00(96.83%)d0.03(3.16%) 0.000000543 - 6.144901678
297 RY*(14)F15 s(0.08%)p6.43(0.50%)d99.99(99.42%) 0.000000601 - 9.189552688
298 RY*(15)F15 s(99.96%)p0.00(0.03%)d0.00(0.01%) 0.000000032 - 66.648809927
299 RY*(16)F15 s(0.01%)p99.99(1.53%)d99.99(98.46%) 0.000000325 - 9.052211352
300 RY*(17)F15 s(8.89%)p2.26(20.07%)d8.00(71.04%) 0.000008473 - 2.439271180
301 RY*(18)F15 s(0.64%)p5.20(3.35%)d99.99(96.01%) 0.000000894 - 8.805642186
302 RY*(19)F15 s(1.14%)p83.79(95.76%)d2.71(3.09%) 0.000000606 - 6.170913896
303 RY*(20)F15 s(0.13%)p31.56(3.97%)d99.99(95.91%) 0.000000973 - 8.548554723
304 RY*(21)F15 s(0.61%)p99.99(93.40%)d9.90(5.99%) 0.000000475 - 6.143957867
305 RY*(22)F15 s(0.03%)p99.99(10.15%)d99.99(89.82%) 0.000001715 - 8.367664234
306 RY*(1)F16 s(3.99%)p23.08(92.12%)d0.97(3.89%) 0.001324544 - 0.782068117
307 RY*(2)F16 s(45.34%)p1.13(51.27%)d0.07(3.39%) 0.001006925 - 0.986297268
308 RY*(3)F16 s(28.01%)p2.27(63.68%)d0.30(8.31%) 0.000726509 - 1.572909105
309 RY*(4)F16 s(33.16%)p1.67(55.28%)d0.35(11.56%) 0.000393347 - 1.230261129
310 RY*(5)F16 s(13.95%)p3.52(49.13%)d2.65(36.92%) 0.000168229 - 2.515453264
311 RY*(6)F16 s(1.87%)p10.84(20.31%)d41.53(77.82%) 0.000125142 - 2.215772447
312 RY*(7)F16 s(4.60%)p8.59(39.51%)d12.15(55.89%) 0.000064077 - 2.445288631
313 RY*(8)F16 s(4.04%)p5.63(22.74%)d18.14(73.22%) 0.000067095 - 3.195497432
314 RY*(9)F16 s(5.33%)p4.53(24.13%)d13.23(70.54%) 0.000019028 - 2.544553626
315 RY*(10)F16 s(7.42%)p11.21(83.24%)d1.26(9.34%) 0.000027006 - 1.919888374
316 RY*(11)F16 s(29.61%)p0.76(22.61%)d1.61(47.78%) 0.000019194 - 2.512933928
317 RY*(12)F16 s(16.61%)p1.08(18.00%)d3.94(65.39%) 0.000012667 - 2.504652762
318 RY*(13)F16 s(1.60%)p36.90(59.02%)d24.62(39.38%) 0.000017673 - 2.239897849
319 RY*(14)F16 s(0.64%)p1.34(0.86%)d99.99(98.50%) 0.000000397 - 9.017253538
320 RY*(15)F16 s(99.93%)p0.00(0.05%)d0.00(0.03%) 0.000000031 - 66.752006280
321 RY*(16)F16 s(0.02%)p28.04(0.58%)d99.99(99.40%) 0.000000282 - 9.140087763
322 RY*(17)F16 s(0.53%)p99.99(95.43%)d7.62(4.04%) 0.000000682 - 6.168914182
323 RY*(18)F16 s(1.42%)p1.34(1.90%)d68.28(96.68%) 0.000001515 - 8.828899417
324 RY*(19)F16 s(1.55%)p59.69(92.46%)d3.87(5.99%) 0.000000526 - 6.123015557
325 RY*(20)F16 s(0.06%)p25.43(1.62%)d99.99(98.32%) 0.000000620 - 8.543692602
326 RY*(21)F16 s(0.09%)p99.99(98.20%)d18.14(1.70%) 0.000000272 - 6.234060130
327 RY*(22)F16 s(0.24%)p33.79(8.12%)d99.99(91.64%) 0.000001226 - 8.384161586

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 328, 329 1.985443307 - -0.554659865
2 BD(1)C1-F14 330, 331 1.994202083 - -0.888952012
3 BD(1)C1-F15 332, 333 1.993069090 - -0.861293587
4 BD(1)C1-F16 334, 335 1.993098157 - -0.873650168
5 BD(1)C2-C3 336, 337 1.965777956 - -0.535026553
6 BD(2)C2-C3 338, 339 1.684762659 - -0.095304186
7 BD(1)C2-C7 340, 341 1.966924261 - -0.535276126
8 BD(1)C3-C4 342, 343 1.965926419 - -0.491277894
9 BD(1)C3-N11 344, 345 1.991178951 - -0.614365241
10 BD(1)C4-C5 346, 347 1.974379900 - -0.505242470
11 BD(2)C4-C5 348, 349 1.592762723 - -0.049920058
12 BD(1)C5-C6 350, 351 1.980840325 - -0.519941360
13 BD(1)C5-H10 352, 353 1.981289001 - -0.330045091
14 BD(1)C6-C7 354, 355 1.976628542 - -0.544974859
15 BD(2)C6-C7 356, 357 1.756021216 - -0.100236710
16 BD(1)C6-H9 358, 359 1.978656916 - -0.359058527
17 BD(1)C7-H8 360, 361 1.978487150 - -0.371191188
18 BD(1)N11-H12 362, 363 1.984118934 - -0.480521177
19 BD(1)N11-H13 364, 365 1.988525492 - -0.465706669
20 CR(1)C1 366 1.998995892 - -10.195147149
21 CR(1)C2 367 1.998743228 - -9.886892594
22 CR(1)C3 368 1.998944780 - -9.907447436
23 CR(1)C4 369 1.999124605 - -9.801893406
24 CR(1)C5 370 1.999180750 - -9.856873231
25 CR(1)C6 371 1.999107676 - -9.863747919
26 CR(1)C7 372 1.999071124 - -9.874664192
27 CR(1)N11 373 1.999431569 - -13.982154761
28 CR(1)F14 374 1.999916804 - -24.319663340
29 CR(1)F15 375 1.999921173 - -24.319558414
30 CR(1)F16 376 1.999916349 - -24.311638919
31 LP(1)C4 377 1.851137525 - -0.030822866
32 LP(1)N11 378 1.866838425 - -0.154409672
33 LP(1)F14 379 1.989837091 - -0.960700331
34 LP(2)F14 380 1.959150174 - -0.313684834
35 LP(3)F14 381 1.944833628 - -0.313341259
36 LP(1)F15 382 1.990011891 - -0.967434734
37 LP(2)F15 383 1.962210136 - -0.309204953
38 LP(3)F15 384 1.945766010 - -0.309971192
39 LP(1)F16 385 1.989800943 - -0.957633481
40 LP(2)F16 386 1.958552101 - -0.303701019
41 LP(3)F16 387 1.940983669 - -0.303806576
42 RY*(1)C1 388 0.012503825 - 1.335335515
43 RY*(2)C1 389 0.011835807 - 1.302248034
44 RY*(3)C1 390 0.010031608 - 1.298748208
45 RY*(4)C1 391 0.003694321 - 1.322594103
46 RY*(5)C1 392 0.003388415 - 2.356066218
47 RY*(6)C1 393 0.003042255 - 2.368724508
48 RY*(7)C1 394 0.002680449 - 2.532367203
49 RY*(8)C1 395 0.001485255 - 3.087723759
50 RY*(9)C1 396 0.000641723 - 2.245067220
51 RY*(10)C1 397 0.000196911 - 4.531287782
52 RY*(11)C1 398 0.000083140 - 1.149703620
53 RY*(12)C1 399 0.000086755 - 3.694606792
54 RY*(13)C1 400 0.000030507 - 4.868085139
55 RY*(14)C1 401 0.000028719 - 3.293950417
56 RY*(15)C1 402 0.000003418 - 6.594345855
57 RY*(16)C1 403 0.000004338 - 2.726634265
58 RY*(17)C1 404 0.000007555 - 1.222827213
59 RY*(18)C1 405 0.000003616 - 3.065195827
60 RY*(19)C1 406 0.000004535 - 8.061561719
61 RY*(20)C1 407 0.000004188 - 3.274625823
62 RY*(21)C1 408 0.000008660 - 3.413663116
63 RY*(22)C1 409 0.000006075 - 2.854587846
64 RY*(1)C2 410 0.006676672 - 1.402681656
65 RY*(2)C2 411 0.004391668 - 1.323170147
66 RY*(3)C2 412 0.003314541 - 0.715655841
67 RY*(4)C2 413 0.002187522 - 0.900271049
68 RY*(5)C2 414 0.001770828 - 1.842111377
69 RY*(6)C2 415 0.001550844 - 1.059860907
70 RY*(7)C2 416 0.001030479 - 1.751462346
71 RY*(8)C2 417 0.000640119 - 2.363857962
72 RY*(9)C2 418 0.000510187 - 2.071173548
73 RY*(10)C2 419 0.000455706 - 1.943908756
74 RY*(11)C2 420 0.000367347 - 1.971072199
75 RY*(12)C2 421 0.000367136 - 1.344644765
76 RY*(13)C2 422 0.000256708 - 1.972453400
77 RY*(14)C2 423 0.000179816 - 2.659634626
78 RY*(15)C2 424 0.000146721 - 2.964934377
79 RY*(16)C2 425 0.000069071 - 3.363601757
80 RY*(17)C2 426 0.000060623 - 3.561613756
81 RY*(18)C2 427 0.000020350 - 3.214836422
82 RY*(19)C2 428 0.000024948 - 3.369813778
83 RY*(20)C2 429 0.000006921 - 2.945048358
84 RY*(21)C2 430 0.000002998 - 20.822750718
85 RY*(22)C2 431 0.000004322 - 3.679525838
86 RY*(1)C3 432 0.007287504 - 1.745691803
87 RY*(2)C3 433 0.005634639 - 1.271762737
88 RY*(3)C3 434 0.003633998 - 1.488188526
89 RY*(4)C3 435 0.002111152 - 1.162856985
90 RY*(5)C3 436 0.001015825 - 1.908999025
91 RY*(6)C3 437 0.000878753 - 2.522843842
92 RY*(7)C3 438 0.000561217 - 2.783807013
93 RY*(8)C3 439 0.000376195 - 1.836432022
94 RY*(9)C3 440 0.000237222 - 2.818779164
95 RY*(10)C3 441 0.000204868 - 2.404328841
96 RY*(11)C3 442 0.000099220 - 3.363905864
97 RY*(12)C3 443 0.000060762 - 3.518007228
98 RY*(13)C3 444 0.000066856 - 2.003976122
99 RY*(14)C3 445 0.000039811 - 1.878123240
100 RY*(15)C3 446 0.000043017 - 2.324168672
101 RY*(16)C3 447 0.000011490 - 2.679402607
102 RY*(17)C3 448 0.000017438 - 6.047055611
103 RY*(18)C3 449 0.000014763 - 4.542795521
104 RY*(19)C3 450 0.000018415 - 1.385220037
105 RY*(20)C3 451 0.000002344 - 12.080471443
106 RY*(21)C3 452 0.000002300 - 2.924605738
107 RY*(22)C3 453 0.000005088 - 3.721349487
108 RY*(1)C4 454 0.006415282 - 0.873803382
109 RY*(2)C4 455 0.002705403 - 1.224567907
110 RY*(3)C4 456 0.001532283 - 1.225704415
111 RY*(4)C4 457 0.000608507 - 0.519743304
112 RY*(5)C4 458 0.000329703 - 1.944900065
113 RY*(6)C4 459 0.000256361 - 1.837664367
114 RY*(7)C4 460 0.000172329 - 3.376763511
115 RY*(8)C4 461 0.000139158 - 2.812157886
116 RY*(9)C4 462 0.000110792 - 1.746532370
117 RY*(10)C4 463 0.000075913 - 0.864623794
118 RY*(11)C4 464 0.000038561 - 1.595674028
119 RY*(12)C4 465 0.000032268 - 3.341830143
120 RY*(13)C4 466 0.000032528 - 2.716116205
121 RY*(14)C4 467 0.000006884 - 3.218333108
122 RY*(15)C4 468 0.000015856 - 1.262164199
123 RY*(16)C4 469 0.000007477 - 3.165954235
124 RY*(17)C4 470 0.000009149 - 2.204750609
125 RY*(18)C4 471 0.000000115 - 3.572962923
126 RY*(19)C4 472 0.000000987 - 3.050412444
127 RY*(20)C4 473 0.000004887 - 0.929177357
128 RY*(21)C4 474 0.000003592 - 20.990075703
129 RY*(22)C4 475 0.000001700 - 3.714016818
130 RY*(1)C5 476 0.010006651 - 1.280151192
131 RY*(2)C5 477 0.006830058 - 1.224896915
132 RY*(3)C5 478 0.001243376 - 0.763237637
133 RY*(4)C5 479 0.000823840 - 1.808643984
134 RY*(5)C5 480 0.000597858 - 1.651028539
135 RY*(6)C5 481 0.000388242 - 1.909752532
136 RY*(7)C5 482 0.000166217 - 1.638422466
137 RY*(8)C5 483 0.000104719 - 3.015454398
138 RY*(9)C5 484 0.000037386 - 2.684350997
139 RY*(10)C5 485 0.000038104 - 3.138171605
140 RY*(11)C5 486 0.000034230 - 1.588914013
141 RY*(12)C5 487 0.000036164 - 2.476111768
142 RY*(13)C5 488 0.000022860 - 0.842107032
143 RY*(14)C5 489 0.000005701 - 1.997351798
144 RY*(15)C5 490 0.000009556 - 2.794618311
145 RY*(16)C5 491 0.000000034 - 3.498298357
146 RY*(17)C5 492 0.000001142 - 1.268313107
147 RY*(18)C5 493 0.000005261 - 1.436673426
148 RY*(19)C5 494 0.000002710 - 3.262804672
149 RY*(20)C5 495 0.000000280 - 2.980893342
150 RY*(21)C5 496 0.000002252 - 20.644480182
151 RY*(22)C5 497 0.000001181 - 3.675422277
152 RY*(1)C6 498 0.007253435 - 1.350811517
153 RY*(2)C6 499 0.002651919 - 0.488663377
154 RY*(3)C6 500 0.002341044 - 1.268825340
155 RY*(4)C6 501 0.001292062 - 1.401500278
156 RY*(5)C6 502 0.000437581 - 2.959881206
157 RY*(6)C6 503 0.000323362 - 2.228212815
158 RY*(7)C6 504 0.000225098 - 2.025785077
159 RY*(8)C6 505 0.000105909 - 2.323175492
160 RY*(9)C6 506 0.000073194 - 4.511531601
161 RY*(10)C6 507 0.000060607 - 2.022520067
162 RY*(11)C6 508 0.000037567 - 0.905727948
163 RY*(12)C6 509 0.000032183 - 1.771190649
164 RY*(13)C6 510 0.000023442 - 2.002668486
165 RY*(14)C6 511 0.000019730 - 3.503409091
166 RY*(15)C6 512 0.000008633 - 1.549712810
167 RY*(16)C6 513 0.000004058 - 2.167399626
168 RY*(17)C6 514 0.000003749 - 2.305980045
169 RY*(18)C6 515 0.000000942 - 2.869360414
170 RY*(19)C6 516 0.000005051 - 2.933858591
171 RY*(20)C6 517 0.000010541 - 2.635642343
172 RY*(21)C6 518 0.000000683 - 18.492055913
173 RY*(22)C6 519 0.000000600 - 3.590437538
174 RY*(1)C7 520 0.006096157 - 1.493055691
175 RY*(2)C7 521 0.002620968 - 0.670325233
176 RY*(3)C7 522 0.002350984 - 1.260719075
177 RY*(4)C7 523 0.001329614 - 1.741074280
178 RY*(5)C7 524 0.000984303 - 1.633152680
179 RY*(6)C7 525 0.000361138 - 2.045703514
180 RY*(7)C7 526 0.000319531 - 2.327707861
181 RY*(8)C7 527 0.000155346 - 1.592377481
182 RY*(9)C7 528 0.000100435 - 1.570210572
183 RY*(10)C7 529 0.000068248 - 1.583591380
184 RY*(11)C7 530 0.000038598 - 2.060940658
185 RY*(12)C7 531 0.000043338 - 3.203430223
186 RY*(13)C7 532 0.000048512 - 4.247339176
187 RY*(14)C7 533 0.000014171 - 3.515705000
188 RY*(15)C7 534 0.000020006 - 1.307629437
189 RY*(16)C7 535 0.000019022 - 6.076686951
190 RY*(17)C7 536 0.000016327 - 4.893598235
191 RY*(18)C7 537 0.000001867 - 2.976326679
192 RY*(19)C7 538 0.000007712 - 2.642969287
193 RY*(20)C7 539 0.000001175 - 12.321870291
194 RY*(21)C7 540 0.000001328 - 2.840432714
195 RY*(22)C7 541 0.000000586 - 3.865858142
196 RY*(1)H8 542 0.000687837 - 1.591519781
197 RY*(2)H8 543 0.000258583 - 2.081057578
198 RY*(3)H8 544 0.000230215 - 1.901845461
199 RY*(4)H8 545 0.000073084 - 2.734185903
200 RY*(5)H8 546 0.000056492 - 2.859273213
201 RY*(1)H9 547 0.001309436 - 1.435716453
202 RY*(2)H9 548 0.000232577 - 2.062008447
203 RY*(3)H9 549 0.000204281 - 1.980711964
204 RY*(4)H9 550 0.000053120 - 2.915219989
205 RY*(5)H9 551 0.000049368 - 2.763990044
206 RY*(1)H10 552 0.004259039 - 0.704479876
207 RY*(2)H10 553 0.000184949 - 2.529291282
208 RY*(3)H10 554 0.000191673 - 2.050660133
209 RY*(4)H10 555 0.000058491 - 2.675081209
210 RY*(5)H10 556 0.000038385 - 3.003404112
211 RY*(1)N11 557 0.003967213 - 0.730890358
212 RY*(2)N11 558 0.002792683 - 0.946228290
213 RY*(3)N11 559 0.001821951 - 0.828588440
214 RY*(4)N11 560 0.000364028 - 1.110125607
215 RY*(5)N11 561 0.000182585 - 1.459622769
216 RY*(6)N11 562 0.000138253 - 1.829186236
217 RY*(7)N11 563 0.000097259 - 1.847479557
218 RY*(8)N11 564 0.000084235 - 1.477572100
219 RY*(9)N11 565 0.000053623 - 1.536058785
220 RY*(10)N11 566 0.000050518 - 1.938390476
221 RY*(11)N11 567 0.000048581 - 1.699642685
222 RY*(12)N11 568 0.000017612 - 2.045625030
223 RY*(13)N11 569 0.000012784 - 4.108792858
224 RY*(14)N11 570 0.000004829 - 4.840587264
225 RY*(15)N11 571 0.000006652 - 1.007594818
226 RY*(16)N11 572 0.000000611 - 4.831563838
227 RY*(17)N11 573 0.000000134 - 35.417064112
228 RY*(18)N11 574 0.000000390 - 4.964738621
229 RY*(19)N11 575 0.000002894 - 4.076277075
230 RY*(20)N11 576 0.000004347 - 4.747370105
231 RY*(21)N11 577 0.000009083 - 3.975496228
232 RY*(22)N11 578 0.000000597 - 5.034334391
233 RY*(1)H12 579 0.001166557 - 1.133748521
234 RY*(2)H12 580 0.000791398 - 2.304609785
235 RY*(3)H12 581 0.000217307 - 2.273979040
236 RY*(4)H12 582 0.000173531 - 2.268907364
237 RY*(5)H12 583 0.000033457 - 2.691171960
238 RY*(1)H13 584 0.006665566 - 0.608143668
239 RY*(2)H13 585 0.000725884 - 2.270096694
240 RY*(3)H13 586 0.000188914 - 2.193849779
241 RY*(4)H13 587 0.000153700 - 2.383536006
242 RY*(5)H13 588 0.000024875 - 2.938636128
243 RY*(1)F14 589 0.001468174 - 0.775863049
244 RY*(2)F14 590 0.000689840 - 0.664913520
245 RY*(3)F14 591 0.000606012 - 1.596269370
246 RY*(4)F14 592 0.000387441 - 1.774914556
247 RY*(5)F14 593 0.000147688 - 2.346428355
248 RY*(6)F14 594 0.000130341 - 2.351747404
249 RY*(7)F14 595 0.000093312 - 2.520457483
250 RY*(8)F14 596 0.000061998 - 3.142684856
251 RY*(9)F14 597 0.000026542 - 1.899759486
252 RY*(10)F14 598 0.000021990 - 2.475638460
253 RY*(11)F14 599 0.000010801 - 2.422319758
254 RY*(12)F14 600 0.000000164 - 6.347164416
255 RY*(13)F14 601 0.000000592 - 6.139166083
256 RY*(14)F14 602 0.000001333 - 9.177806948
257 RY*(15)F14 603 0.000005484 - 1.819897891
258 RY*(16)F14 604 0.000000161 - 8.900756521
259 RY*(17)F14 605 0.000001410 - 6.111320457
260 RY*(18)F14 606 0.000001259 - 8.639518791
261 RY*(19)F14 607 0.000009926 - 2.374253789
262 RY*(20)F14 608 0.000003659 - 8.672457027
263 RY*(21)F14 609 0.000000015 - 66.555152686
264 RY*(22)F14 610 0.000000281 - 9.132953645
265 RY*(1)F15 611 0.001395764 - 0.720634853
266 RY*(2)F15 612 0.000881893 - 1.096643217
267 RY*(3)F15 613 0.000635913 - 1.239834563
268 RY*(4)F15 614 0.000419092 - 1.236313862
269 RY*(5)F15 615 0.000236378 - 2.647169248
270 RY*(6)F15 616 0.000130438 - 2.312226206
271 RY*(7)F15 617 0.000083246 - 2.947977818
272 RY*(8)F15 618 0.000058133 - 2.606366707
273 RY*(9)F15 619 0.000033805 - 2.189842796
274 RY*(10)F15 620 0.000017853 - 2.479818905
275 RY*(11)F15 621 0.000017214 - 2.597765424
276 RY*(12)F15 622 0.000011390 - 2.231996862
277 RY*(13)F15 623 0.000000543 - 6.144901678
278 RY*(14)F15 624 0.000000601 - 9.189552688
279 RY*(15)F15 625 0.000000032 - 66.648809927
280 RY*(16)F15 626 0.000000325 - 9.052211352
281 RY*(17)F15 627 0.000008473 - 2.439271180
282 RY*(18)F15 628 0.000000894 - 8.805642186
283 RY*(19)F15 629 0.000000606 - 6.170913896
284 RY*(20)F15 630 0.000000973 - 8.548554723
285 RY*(21)F15 631 0.000000475 - 6.143957867
286 RY*(22)F15 632 0.000001715 - 8.367664234
287 RY*(1)F16 633 0.001324544 - 0.782068117
288 RY*(2)F16 634 0.001006925 - 0.986297268
289 RY*(3)F16 635 0.000726509 - 1.572909105
290 RY*(4)F16 636 0.000393347 - 1.230261129
291 RY*(5)F16 637 0.000168229 - 2.515453264
292 RY*(6)F16 638 0.000125142 - 2.215772447
293 RY*(7)F16 639 0.000064077 - 2.445288631
294 RY*(8)F16 640 0.000067095 - 3.195497432
295 RY*(9)F16 641 0.000019028 - 2.544553626
296 RY*(10)F16 642 0.000027006 - 1.919888374
297 RY*(11)F16 643 0.000019194 - 2.512933928
298 RY*(12)F16 644 0.000012667 - 2.504652762
299 RY*(13)F16 645 0.000017673 - 2.239897849
300 RY*(14)F16 646 0.000000397 - 9.017253538
301 RY*(15)F16 647 0.000000031 - 66.752006280
302 RY*(16)F16 648 0.000000282 - 9.140087763
303 RY*(17)F16 649 0.000000682 - 6.168914182
304 RY*(18)F16 650 0.000001515 - 8.828899417
305 RY*(19)F16 651 0.000000526 - 6.123015557
306 RY*(20)F16 652 0.000000620 - 8.543692602
307 RY*(21)F16 653 0.000000272 - 6.234060130
308 RY*(22)F16 654 0.000001226 - 8.384161586
309 BD*(1)C1-C2 0.052380632 - 0.533064111
310 BD*(1)C1-F14 0.089833379 - 0.330279178
311 BD*(1)C1-F15 0.116430345 - 0.313537393
312 BD*(1)C1-F16 0.111509625 - 0.331141445
313 BD*(1)C2-C3 0.050744040 - 0.705875451
314 BD*(2)C2-C3 0.451174573 - 0.185251319
315 BD*(1)C2-C7 0.024011758 - 0.700540226
316 BD*(1)C3-C4 0.017202058 - 0.735604537
317 BD*(1)C3-N11 0.039574800 - 0.562429115
318 BD*(1)C4-C5 0.010763138 - 0.774795745
319 BD*(2)C4-C5 0.201620173 - 0.242428982
320 BD*(1)C5-C6 0.036949139 - 0.717151865
321 BD*(1)C5-H10 0.031229012 - 0.589052445
322 BD*(1)C6-C7 0.016523673 - 0.742364417
323 BD*(2)C6-C7 0.363159015 - 0.184007184
324 BD*(1)C6-H9 0.018031690 - 0.576734628
325 BD*(1)C7-H8 0.013997172 - 0.582031346
326 BD*(1)N11-H12 0.014735808 - 0.571042182
327 BD*(1)N11-H13 0.018791797 - 0.576192122

Quote

QUANTUM MECHANICS IS BOHRING -- M.S. GORDON