WebMO Job Summary

199493: C9H9N 2,6-dimethylphenyl isocyanide C2v, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C9H9N
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -403.211591352 Hartree
Dipole Moment 3.5398 Debye
Server class (200556)
CPU time 126.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.7579606 0.05863925369
b 1.5670769 0.05227205883
c 0.8370255 0.02792016536

Partial Charges

Atom Symbol Charge
1 C -0.489977  
2 C 0.298158  
3 C -0.176515  
4 C -0.276911  
5 C -0.176515  
6 C 0.298158  
7 C 0.267458  
8 N 0.012065  
9 C -0.348625  
10 C -0.489977  
11 H 0.147017  
12 H 0.147017  
13 H 0.117960  
14 H 0.084621  
15 H 0.089452  
16 H 0.084621  
17 H 0.147017  
18 H 0.147017  
19 H 0.117960  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -14.35686
2 A1 2 - -10.24279
3 A1 2 - -10.21113
4 B2 2 - -10.20654
5 A1 2 - -10.20653
6 A1 2 - -10.19077
7 B2 2 - -10.1876
8 A1 2 - -10.18753
9 A1 2 - -10.1796
10 B2 2 - -10.17959
11 A1 2 - -0.97633
12 A1 2 - -0.88219
13 B2 2 - -0.80741
14 A1 2 - -0.79161
15 A1 2 - -0.73086
16 B2 2 - -0.70048
17 A1 2 - -0.66117
18 B2 2 - -0.60363
19 A1 2 - -0.57097
20 B2 2 - -0.50681
21 A1 2 - -0.4943
22 B1 2 - -0.45671
23 A1 2 - -0.44441
24 A2 2 - -0.42874
25 B2 2 - -0.42764
26 A1 2 - -0.42162
27 B1 2 - -0.40018
28 B2 2 - -0.39387
29 B2 2 - -0.38504
30 A1 2 - -0.37228
31 B1 2 - -0.36063
32 B2 2 - -0.34756
33 A1 2 - -0.31505
34 A2 2 - -0.26391
35 B1 2 - -0.26052
36 B1 0 - -0.05152
37 A2 0 - -0.02685
38 A1 0 - -0.00297
39 B2 0 - 0.00293
40 A1 0 - 0.01294
41 B2 0 - 0.01728
42 B1 0 - 0.03048
43 B2 0 - 0.03574
44 A1 0 - 0.0378
45 B1 0 - 0.03852
46 A1 0 - 0.05005
47 A2 0 - 0.05896
48 A1 0 - 0.06523
49 B1 0 - 0.07243
50 B2 0 - 0.07486
51 B2 0 - 0.07667
52 A1 0 - 0.08912
53 A1 0 - 0.10084
54 A2 0 - 0.10175
55 B1 0 - 0.10718
56 B2 0 - 0.11166
57 B1 0 - 0.12338
58 A1 0 - 0.12683
59 A1 0 - 0.13708
60 B1 0 - 0.14003
61 A1 0 - 0.14786
62 B1 0 - 0.14979
63 B2 0 - 0.15131
64 B2 0 - 0.16008
65 A2 0 - 0.16257
66 A1 0 - 0.16529
67 B2 0 - 0.17666
68 A2 0 - 0.18835
69 A1 0 - 0.18907
70 B2 0 - 0.19249
71 A1 0 - 0.19292
72 B1 0 - 0.20008
73 B2 0 - 0.21468
74 A1 0 - 0.21529
75 A1 0 - 0.22246
76 B2 0 - 0.22436
77 B1 0 - 0.2276
78 A1 0 - 0.22939
79 A1 0 - 0.23698
80 B2 0 - 0.23707
81 B2 0 - 0.24809
82 B1 0 - 0.25758
83 A1 0 - 0.26822
84 B2 0 - 0.26938
85 A1 0 - 0.27341
86 A1 0 - 0.28394
87 B2 0 - 0.2939
88 A1 0 - 0.29738
89 A1 0 - 0.31302
90 B2 0 - 0.32699
91 A1 0 - 0.33944
92 B2 0 - 0.35248
93 A1 0 - 0.36371
94 B2 0 - 0.38208
95 A2 0 - 0.41432
96 A1 0 - 0.42198
97 B1 0 - 0.42747
98 A1 0 - 0.44012
99 B2 0 - 0.48169
100 A1 0 - 0.49132
101 B1 0 - 0.49336
102 A1 0 - 0.5024
103 B2 0 - 0.52061
104 B1 0 - 0.52337
105 A2 0 - 0.52446
106 B2 0 - 0.52508
107 A1 0 - 0.5265
108 B2 0 - 0.54348
109 B1 0 - 0.56575
110 A2 0 - 0.56591
111 B2 0 - 0.56823
112 A1 0 - 0.57613
113 B1 0 - 0.58957
114 A2 0 - 0.59368
115 A1 0 - 0.59541
116 A1 0 - 0.61396
117 B1 0 - 0.62241
118 B2 0 - 0.63585
119 A2 0 - 0.64374
120 B1 0 - 0.64563
121 A1 0 - 0.65972
122 B2 0 - 0.67402
123 A1 0 - 0.6781
124 B2 0 - 0.67816
125 A2 0 - 0.68381
126 A1 0 - 0.68554
127 B1 0 - 0.70342
128 B2 0 - 0.70862
129 A2 0 - 0.71213
130 B2 0 - 0.73186
131 B1 0 - 0.73192
132 A1 0 - 0.75546
133 A1 0 - 0.76669
134 A1 0 - 0.77585
135 B2 0 - 0.79192
136 B2 0 - 0.80189
137 A1 0 - 0.81666
138 A2 0 - 0.82006
139 A1 0 - 0.82215
140 B1 0 - 0.82596
141 A1 0 - 0.83387
142 B2 0 - 0.83841
143 A1 0 - 0.84528
144 B2 0 - 0.87208
145 A1 0 - 0.88897
146 B1 0 - 0.90589
147 A1 0 - 0.9276
148 B2 0 - 0.94085
149 A2 0 - 0.97924
150 A1 0 - 0.98584
151 A1 0 - 0.99503
152 B1 0 - 1.01122
153 B2 0 - 1.01135
154 B1 0 - 1.03552
155 B2 0 - 1.05685
156 A1 0 - 1.06776
157 A2 0 - 1.08461
158 B2 0 - 1.12515
159 A1 0 - 1.13686
160 B1 0 - 1.14143
161 A2 0 - 1.15579
162 B2 0 - 1.17052
163 B2 0 - 1.20698
164 A1 0 - 1.22255
165 B1 0 - 1.22883
166 A1 0 - 1.23315
167 A2 0 - 1.25248
168 A1 0 - 1.25305
169 A1 0 - 1.28425
170 B2 0 - 1.30056
171 B1 0 - 1.31566
172 A1 0 - 1.31604
173 B2 0 - 1.33149
174 A2 0 - 1.34759
175 B2 0 - 1.35342
176 A1 0 - 1.35792
177 A1 0 - 1.40566
178 B1 0 - 1.40583
179 B2 0 - 1.40805
180 B2 0 - 1.41622
181 A1 0 - 1.43685
182 A2 0 - 1.45383
183 B1 0 - 1.46871
184 A1 0 - 1.50914
185 A1 0 - 1.55197
186 A1 0 - 1.57154
187 B2 0 - 1.58828
188 B2 0 - 1.6262
189 A2 0 - 1.63518
190 A1 0 - 1.66191
191 B1 0 - 1.6728
192 B2 0 - 1.72008
193 B1 0 - 1.74389
194 B2 0 - 1.76202
195 A1 0 - 1.79772
196 A2 0 - 1.80592
197 B1 0 - 1.86521
198 B2 0 - 1.88264
199 A1 0 - 1.89251
200 A2 0 - 1.91034
201 A1 0 - 1.95111
202 B2 0 - 1.98614
203 A1 0 - 2.00889
204 B1 0 - 2.06013
205 B2 0 - 2.17604
206 A2 0 - 2.18563
207 A1 0 - 2.19063
208 B1 0 - 2.19225
209 A1 0 - 2.22215
210 B2 0 - 2.2478
211 B2 0 - 2.2949
212 A1 0 - 2.31821
213 A2 0 - 2.3275
214 B1 0 - 2.34022
215 B2 0 - 2.36186
216 A1 0 - 2.36407
217 B2 0 - 2.455
218 A1 0 - 2.45831
219 A1 0 - 2.48869
220 A1 0 - 2.59307
221 B2 0 - 2.61381
222 B1 0 - 2.63162
223 A2 0 - 2.63973
224 B1 0 - 2.65694
225 A1 0 - 2.69309
226 B2 0 - 2.70453
227 B2 0 - 2.73774
228 A1 0 - 2.75251
229 A1 0 - 2.76502
230 B2 0 - 2.7851
231 B1 0 - 2.82632
232 B1 0 - 2.84194
233 A2 0 - 2.8548
234 A2 0 - 2.87095
235 B2 0 - 2.89054
236 A1 0 - 2.9028
237 B1 0 - 2.93123
238 B2 0 - 2.94253
239 B2 0 - 3.04457
240 A2 0 - 3.06443
241 A1 0 - 3.09074
242 B1 0 - 3.10886
243 A1 0 - 3.14078
244 B2 0 - 3.14468
245 B1 0 - 3.14954
246 A1 0 - 3.16374
247 B1 0 - 3.22771
248 B2 0 - 3.23997
249 A2 0 - 3.24912
250 A2 0 - 3.27019
251 B2 0 - 3.27247
252 A1 0 - 3.27652
253 A2 0 - 3.279
254 B1 0 - 3.29668
255 A1 0 - 3.31522
256 A1 0 - 3.32603
257 B2 0 - 3.35212
258 A2 0 - 3.38344
259 A1 0 - 3.39427
260 B1 0 - 3.41585
261 A1 0 - 3.46935
262 B2 0 - 3.47502
263 B1 0 - 3.47507
264 A2 0 - 3.47887
265 A1 0 - 3.51095
266 B2 0 - 3.53046
267 B1 0 - 3.53685
268 B2 0 - 3.55932
269 A1 0 - 3.57072
270 A1 0 - 3.59577
271 B1 0 - 3.59969
272 A2 0 - 3.61491
273 A1 0 - 3.6246
274 B2 0 - 3.64695
275 B1 0 - 3.65078
276 A2 0 - 3.6545
277 A1 0 - 3.72755
278 B2 0 - 3.72883
279 A1 0 - 3.75651
280 B1 0 - 3.81192
281 A1 0 - 3.81561
282 A2 0 - 3.81679
283 B2 0 - 3.84339
284 B2 0 - 3.85813
285 A1 0 - 3.88102
286 A1 0 - 3.89528
287 B2 0 - 3.92917
288 A1 0 - 3.99969
289 B2 0 - 4.00409
290 B1 0 - 4.02098
291 A1 0 - 4.03587
292 B2 0 - 4.10684
293 A1 0 - 4.1237
294 B2 0 - 4.17568
295 A2 0 - 4.20925
296 B1 0 - 4.20994
297 A1 0 - 4.32869
298 B2 0 - 4.341
299 A1 0 - 4.36934
300 B2 0 - 4.37882
301 A1 0 - 4.59115
302 B2 0 - 4.63308
303 A1 0 - 4.69872
304 A2 0 - 4.83527
305 A1 0 - 4.84477
306 B2 0 - 4.88159
307 A1 0 - 4.94007
308 B1 0 - 5.20208
309 B2 0 - 5.29948
310 A1 0 - 5.31079
311 B2 0 - 5.39134
312 A1 0 - 5.74331
313 A1 0 - 23.64562
314 A1 0 - 23.92421
315 B2 0 - 23.93456
316 A1 0 - 24.02284
317 A1 0 - 24.07041
318 B2 0 - 24.13025
319 B2 0 - 24.1623
320 A1 0 - 24.23765
321 A1 0 - 24.46234
322 A1 0 - 35.706
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58976  
2 C -0.00321  
3 C -0.20416  
4 C -0.17728  
5 C -0.20416  
6 C -0.00321  
7 C 0.09108  
8 N -0.51998  
9 C 0.27357  
10 C -0.58976  
11 H 0.22166  
12 H 0.22166  
13 H 0.20829  
14 H 0.20773  
15 H 0.20821  
16 H 0.20773  
17 H 0.22166  
18 H 0.22166  
19 H 0.20829  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999294874 - -10.034858882
2 C1 Val(2S) 1.077165186 - -0.253018055
3 C1 Ryd(4S) 0.000546381 - 1.021315596
4 C1 Ryd(3S) 0.000064258 - 0.744082054
5 C1 Ryd(5S) 0.000003854 - 23.082137633
6 C1 Val(2p) 1.216496792 - -0.110422218
7 C1 Ryd(4p) 0.000542705 - 0.516479931
8 C1 Ryd(3p) 0.000142084 - 0.410705558
9 C1 Ryd(5p) 0.000023972 - 2.980140509
10 C1 Val(2p) 1.101649916 - -0.100898668
11 C1 Ryd(4p) 0.001590146 - 0.630037022
12 C1 Ryd(3p) 0.000306810 - 0.463788842
13 C1 Ryd(5p) 0.000078190 - 3.098338374
14 C1 Val(2p) 1.183668802 - -0.104325866
15 C1 Ryd(4p) 0.002728445 - 0.602542755
16 C1 Ryd(3p) 0.000119741 - 0.516365164
17 C1 Ryd(5p) 0.000034191 - 3.162993592
18 C1 Ryd(3d) 0.000264144 - 1.550066835
19 C1 Ryd(4d) 0.000019966 - 2.652296932
20 C1 Ryd(3d) 0.001591412 - 1.834317305
21 C1 Ryd(4d) 0.000039821 - 3.028352439
22 C1 Ryd(3d) 0.001364432 - 1.950251567
23 C1 Ryd(4d) 0.000091670 - 3.176555542
24 C1 Ryd(3d) 0.001562980 - 1.929470655
25 C1 Ryd(4d) 0.000086285 - 3.188488846
26 C1 Ryd(3d) 0.000220693 - 1.704629989
27 C1 Ryd(4d) 0.000066226 - 2.945697111
28 C2 Cor(1S) 1.998972331 - -10.058468577
29 C2 Val(2S) 0.882437284 - -0.152408738
30 C2 Ryd(3S) 0.000720415 - 1.175249959
31 C2 Ryd(4S) 0.000133056 - 2.270810574
32 C2 Ryd(5S) 0.000008091 - 20.286697551
33 C2 Val(2p) 0.969879034 - -0.118337037
34 C2 Ryd(3p) 0.001106993 - 0.598368985
35 C2 Ryd(4p) 0.000360260 - 0.727150286
36 C2 Ryd(5p) 0.000066393 - 2.549407457
37 C2 Val(2p) 1.054828209 - -0.066193701
38 C2 Ryd(4p) 0.004724439 - 1.322488565
39 C2 Ryd(3p) 0.000252014 - 0.859559243
40 C2 Ryd(5p) 0.000092916 - 3.400689652
41 C2 Val(2p) 1.080665269 - -0.070403763
42 C2 Ryd(4p) 0.003497846 - 1.194764248
43 C2 Ryd(3p) 0.000168931 - 0.961945678
44 C2 Ryd(5p) 0.000112411 - 3.371171134
45 C2 Ryd(3d) 0.000404332 - 1.448845906
46 C2 Ryd(4d) 0.000241640 - 3.157403760
47 C2 Ryd(3d) 0.000335902 - 1.445228484
48 C2 Ryd(4d) 0.000146449 - 3.173800721
49 C2 Ryd(3d) 0.000724817 - 2.055455114
50 C2 Ryd(4d) 0.000890277 - 3.676349164
51 C2 Ryd(3d) 0.001013767 - 2.017125568
52 C2 Ryd(4d) 0.000181179 - 3.524620510
53 C2 Ryd(3d) 0.000709649 - 2.184205535
54 C2 Ryd(4d) 0.000540973 - 3.640019862
55 C3 Cor(1S) 1.999042434 - -10.037312757
56 C3 Val(2S) 0.936729431 - -0.166584027
57 C3 Ryd(4S) 0.001015894 - 1.480556595
58 C3 Ryd(3S) 0.000133914 - 0.765807735
59 C3 Ryd(5S) 0.000011490 - 21.202936279
60 C3 Val(2p) 1.015460642 - -0.122536188
61 C3 Ryd(4p) 0.001081659 - 0.507264650
62 C3 Ryd(3p) 0.000467727 - 0.334165296
63 C3 Ryd(5p) 0.000019806 - 2.802514627
64 C3 Val(2p) 1.149441072 - -0.068913199
65 C3 Ryd(4p) 0.006041507 - 1.170613162
66 C3 Ryd(3p) 0.000300306 - 0.506032932
67 C3 Ryd(5p) 0.000091364 - 3.486317908
68 C3 Val(2p) 1.084406034 - -0.062134815
69 C3 Ryd(4p) 0.004321466 - 0.916109244
70 C3 Ryd(3p) 0.000472596 - 0.580154108
71 C3 Ryd(5p) 0.000138141 - 3.325269626
72 C3 Ryd(3d) 0.000288618 - 1.351698590
73 C3 Ryd(4d) 0.000085815 - 2.963133229
74 C3 Ryd(3d) 0.000353187 - 1.424329622
75 C3 Ryd(4d) 0.000072337 - 3.048151236
76 C3 Ryd(3d) 0.000783263 - 2.235568292
77 C3 Ryd(4d) 0.000652615 - 3.655764366
78 C3 Ryd(3d) 0.001175571 - 1.782224351
79 C3 Ryd(4d) 0.000171005 - 3.354936076
80 C3 Ryd(3d) 0.001013979 - 2.192051263
81 C3 Ryd(4d) 0.000388937 - 3.535439315
82 C4 Cor(1S) 1.999151368 - -10.042520487
83 C4 Val(2S) 0.946192557 - -0.175912416
84 C4 Ryd(4S) 0.001203143 - 1.454192861
85 C4 Ryd(3S) 0.000142413 - 0.798420861
86 C4 Ryd(5S) 0.000001775 - 21.131460889
87 C4 Val(2p) 0.979793713 - -0.121363159
88 C4 Ryd(4p) 0.000931114 - 0.504664273
89 C4 Ryd(3p) 0.000357888 - 0.334283933
90 C4 Ryd(5p) 0.000016668 - 2.742342184
91 C4 Val(2p) 1.059695324 - -0.058827829
92 C4 Ryd(4p) 0.004678376 - 0.791481727
93 C4 Ryd(3p) 0.000303436 - 0.642182303
94 C4 Ryd(5p) 0.000202228 - 3.331832206
95 C4 Val(2p) 1.172305568 - -0.066737835
96 C4 Ryd(4p) 0.007207334 - 1.153613259
97 C4 Ryd(3p) 0.000250383 - 0.419011330
98 C4 Ryd(5p) 0.000055404 - 3.398085215
99 C4 Ryd(3d) 0.000207384 - 1.506877050
100 C4 Ryd(4d) 0.000148654 - 2.981778389
101 C4 Ryd(3d) 0.000328091 - 1.400138339
102 C4 Ryd(4d) 0.000039124 - 2.867862527
103 C4 Ryd(3d) 0.000807433 - 2.094569063
104 C4 Ryd(4d) 0.000366949 - 3.482016797
105 C4 Ryd(3d) 0.001258350 - 2.353035531
106 C4 Ryd(4d) 0.000180369 - 3.338897846
107 C4 Ryd(3d) 0.000735595 - 1.944365656
108 C4 Ryd(4d) 0.000719513 - 3.458875444
109 C5 Cor(1S) 1.999042434 - -10.037312757
110 C5 Val(2S) 0.936729431 - -0.166584027
111 C5 Ryd(4S) 0.001015894 - 1.480556610
112 C5 Ryd(3S) 0.000133914 - 0.765807864
113 C5 Ryd(5S) 0.000011490 - 21.202936135
114 C5 Val(2p) 1.015460642 - -0.122536188
115 C5 Ryd(4p) 0.001081659 - 0.507264651
116 C5 Ryd(3p) 0.000467727 - 0.334165296
117 C5 Ryd(5p) 0.000019806 - 2.802514627
118 C5 Val(2p) 1.149441072 - -0.068913199
119 C5 Ryd(4p) 0.006041507 - 1.170613162
120 C5 Ryd(3p) 0.000300306 - 0.506032932
121 C5 Ryd(5p) 0.000091364 - 3.486317908
122 C5 Val(2p) 1.084406034 - -0.062134815
123 C5 Ryd(4p) 0.004321466 - 0.916109244
124 C5 Ryd(3p) 0.000472596 - 0.580154108
125 C5 Ryd(5p) 0.000138141 - 3.325269626
126 C5 Ryd(3d) 0.000288618 - 1.351698590
127 C5 Ryd(4d) 0.000085815 - 2.963133229
128 C5 Ryd(3d) 0.000353187 - 1.424329622
129 C5 Ryd(4d) 0.000072337 - 3.048151236
130 C5 Ryd(3d) 0.000783263 - 2.235568292
131 C5 Ryd(4d) 0.000652615 - 3.655764366
132 C5 Ryd(3d) 0.001175571 - 1.782224351
133 C5 Ryd(4d) 0.000171005 - 3.354936076
134 C5 Ryd(3d) 0.001013979 - 2.192051263
135 C5 Ryd(4d) 0.000388937 - 3.535439315
136 C6 Cor(1S) 1.998972331 - -10.058468577
137 C6 Val(2S) 0.882437284 - -0.152408738
138 C6 Ryd(3S) 0.000720415 - 1.175249960
139 C6 Ryd(4S) 0.000133056 - 2.270801692
140 C6 Ryd(5S) 0.000008091 - 20.286706432
141 C6 Val(2p) 0.969879034 - -0.118337037
142 C6 Ryd(3p) 0.001106993 - 0.598368985
143 C6 Ryd(4p) 0.000360260 - 0.727150213
144 C6 Ryd(5p) 0.000066393 - 2.549407530
145 C6 Val(2p) 1.054828209 - -0.066193701
146 C6 Ryd(4p) 0.004724439 - 1.322488565
147 C6 Ryd(3p) 0.000252014 - 0.859559171
148 C6 Ryd(5p) 0.000092916 - 3.400689724
149 C6 Val(2p) 1.080665269 - -0.070403763
150 C6 Ryd(4p) 0.003497846 - 1.194764248
151 C6 Ryd(3p) 0.000168931 - 0.961945594
152 C6 Ryd(5p) 0.000112411 - 3.371171219
153 C6 Ryd(3d) 0.000404332 - 1.448845907
154 C6 Ryd(4d) 0.000241640 - 3.157403759
155 C6 Ryd(3d) 0.000335902 - 1.445228484
156 C6 Ryd(4d) 0.000146449 - 3.173800721
157 C6 Ryd(3d) 0.000724817 - 2.055455114
158 C6 Ryd(4d) 0.000890277 - 3.676349164
159 C6 Ryd(3d) 0.001013767 - 2.017125568
160 C6 Ryd(4d) 0.000181179 - 3.524620510
161 C6 Ryd(3d) 0.000709649 - 2.184205536
162 C6 Ryd(4d) 0.000540973 - 3.640019862
163 C7 Cor(1S) 1.998661444 - -10.095331191
164 C7 Val(2S) 0.818675779 - -0.114740024
165 C7 Ryd(3S) 0.001447179 - 1.295659901
166 C7 Ryd(4S) 0.000053617 - 2.071690585
167 C7 Ryd(5S) 0.000018266 - 19.622694121
168 C7 Val(2p) 1.070516576 - -0.136596875
169 C7 Ryd(4p) 0.002034630 - 0.567389217
170 C7 Ryd(3p) 0.000197525 - 0.545512713
171 C7 Ryd(5p) 0.000027713 - 2.275362053
172 C7 Val(2p) 1.123829615 - -0.090114952
173 C7 Ryd(4p) 0.002955317 - 1.244573699
174 C7 Ryd(3p) 0.000791521 - 1.083389137
175 C7 Ryd(5p) 0.000263521 - 2.311782635
176 C7 Val(2p) 0.875961443 - -0.043595906
177 C7 Ryd(4p) 0.006800908 - 1.101830307
178 C7 Ryd(3p) 0.001281588 - 0.952068516
179 C7 Ryd(5p) 0.000115169 - 2.644604997
180 C7 Ryd(3d) 0.000434648 - 2.171694077
181 C7 Ryd(4d) 0.000051465 - 2.392767861
182 C7 Ryd(3d) 0.000652271 - 2.230653805
183 C7 Ryd(4d) 0.000150647 - 2.370096118
184 C7 Ryd(3d) 0.000951400 - 2.623761360
185 C7 Ryd(4d) 0.000409337 - 3.510003412
186 C7 Ryd(3d) 0.000711276 - 2.772778281
187 C7 Ryd(4d) 0.000273951 - 3.017637451
188 C7 Ryd(3d) 0.000675997 - 2.581025478
189 C7 Ryd(4d) 0.000974800 - 3.365384440
190 N8 Cor(1S) 1.999152407 - -14.180346306
191 N8 Val(2S) 1.217695949 - -0.490734563
192 N8 Ryd(3S) 0.005090212 - 1.275946413
193 N8 Ryd(4S) 0.000059314 - 1.400860769
194 N8 Ryd(5S) 0.000004813 - 34.960392403
195 N8 Val(2p) 1.438845684 - -0.249061567
196 N8 Ryd(3p) 0.001311863 - 0.564159423
197 N8 Ryd(4p) 0.000300953 - 0.830185702
198 N8 Ryd(5p) 0.000005308 - 3.808490137
199 N8 Val(2p) 1.464396965 - -0.249696352
200 N8 Ryd(3p) 0.004344846 - 0.796748323
201 N8 Ryd(4p) 0.000083949 - 0.930677803
202 N8 Ryd(5p) 0.000027605 - 4.055469222
203 N8 Val(2p) 1.372632497 - -0.294444740
204 N8 Ryd(4p) 0.009618791 - 1.087411364
205 N8 Ryd(3p) 0.000182927 - 1.060876444
206 N8 Ryd(5p) 0.000032432 - 4.618573243
207 N8 Ryd(3d) 0.000111291 - 1.333223640
208 N8 Ryd(4d) 0.000018740 - 4.478501039
209 N8 Ryd(3d) 0.001594583 - 1.621758547
210 N8 Ryd(4d) 0.000027244 - 4.820873737
211 N8 Ryd(3d) 0.001315893 - 1.762260743
212 N8 Ryd(4d) 0.000071902 - 4.969644705
213 N8 Ryd(3d) 0.000059302 - 1.426935250
214 N8 Ryd(4d) 0.000013496 - 4.585062930
215 N8 Ryd(3d) 0.002945291 - 2.933754327
216 N8 Ryd(4d) 0.000038476 - 5.507707050
217 C9 Cor(1S) 1.999520283 - -10.024124870
218 C9 Val(2S) 1.564711272 - -0.333888045
219 C9 Ryd(3S) 0.010574648 - 0.899601520
220 C9 Ryd(4S) 0.000059183 - 1.840618551
221 C9 Ryd(5S) 0.000005801 - 21.444836532
222 C9 Val(2p) 0.559632067 - -0.048097561
223 C9 Ryd(4p) 0.001150142 - 0.747261112
224 C9 Ryd(3p) 0.000104740 - 0.421590565
225 C9 Ryd(5p) 0.000016663 - 2.419609529
226 C9 Val(2p) 0.528135451 - -0.046240617
227 C9 Ryd(4p) 0.000520744 - 0.781100488
228 C9 Ryd(3p) 0.000043674 - 0.453848868
229 C9 Ryd(5p) 0.000018553 - 2.482354994
230 C9 Val(2p) 1.052448315 - 0.081845920
231 C9 Ryd(4p) 0.004900042 - 0.736256867
232 C9 Ryd(3p) 0.000060973 - 0.689309752
233 C9 Ryd(5p) 0.000021426 - 2.428303167
234 C9 Ryd(4d) 0.000002120 - 2.466470136
235 C9 Ryd(3d) 0.000019351 - 1.676688294
236 C9 Ryd(4d) 0.001495200 - 2.808602221
237 C9 Ryd(3d) 0.000017984 - 2.238099193
238 C9 Ryd(4d) 0.001429505 - 2.921336422
239 C9 Ryd(3d) 0.000007462 - 2.438952598
240 C9 Ryd(4d) 0.000003687 - 2.468939237
241 C9 Ryd(3d) 0.000019440 - 1.724763846
242 C9 Ryd(4d) 0.001442299 - 3.594367583
243 C9 Ryd(3d) 0.000067239 - 2.614711308
244 C10 Cor(1S) 1.999294874 - -10.034858882
245 C10 Val(2S) 1.077165186 - -0.253018055
246 C10 Ryd(4S) 0.000546381 - 1.021315586
247 C10 Ryd(3S) 0.000064258 - 0.744081841
248 C10 Ryd(5S) 0.000003854 - 23.082137856
249 C10 Val(2p) 1.216496792 - -0.110422218
250 C10 Ryd(4p) 0.000542705 - 0.516479931
251 C10 Ryd(3p) 0.000142084 - 0.410705557
252 C10 Ryd(5p) 0.000023972 - 2.980140510
253 C10 Val(2p) 1.101649916 - -0.100898668
254 C10 Ryd(4p) 0.001590146 - 0.630037022
255 C10 Ryd(3p) 0.000306810 - 0.463788841
256 C10 Ryd(5p) 0.000078190 - 3.098338375
257 C10 Val(2p) 1.183668802 - -0.104325866
258 C10 Ryd(4p) 0.002728445 - 0.602542755
259 C10 Ryd(3p) 0.000119741 - 0.516365163
260 C10 Ryd(5p) 0.000034191 - 3.162993593
261 C10 Ryd(3d) 0.000264144 - 1.550066835
262 C10 Ryd(4d) 0.000019966 - 2.652296932
263 C10 Ryd(3d) 0.001591412 - 1.834317305
264 C10 Ryd(4d) 0.000039821 - 3.028352439
265 C10 Ryd(3d) 0.001364432 - 1.950251567
266 C10 Ryd(4d) 0.000091670 - 3.176555542
267 C10 Ryd(3d) 0.001562980 - 1.929470655
268 C10 Ryd(4d) 0.000086285 - 3.188488846
269 C10 Ryd(3d) 0.000220693 - 1.704629989
270 C10 Ryd(4d) 0.000066226 - 2.945697112
271 H11 Val(1S) 0.776962197 - 0.028625685
272 H11 Ryd(2S) 0.000782314 - 0.608374125
273 H11 Ryd(3S) 0.000138375 - 2.242284928
274 H11 Ryd(2p) 0.000183489 - 2.527721686
275 H11 Ryd(2p) 0.000115680 - 2.089530911
276 H11 Ryd(2p) 0.000155013 - 2.308928233
277 H12 Val(1S) 0.776962197 - 0.028625685
278 H12 Ryd(2S) 0.000782314 - 0.608374125
279 H12 Ryd(3S) 0.000138375 - 2.242284928
280 H12 Ryd(2p) 0.000183489 - 2.527721686
281 H12 Ryd(2p) 0.000115680 - 2.089530911
282 H12 Ryd(2p) 0.000155013 - 2.308928233
283 H13 Val(1S) 0.790531934 - 0.024941713
284 H13 Ryd(2S) 0.000642121 - 0.878848433
285 H13 Ryd(3S) 0.000100924 - 1.912922429
286 H13 Ryd(2p) 0.000094549 - 1.933073395
287 H13 Ryd(2p) 0.000207846 - 2.647636253
288 H13 Ryd(2p) 0.000135491 - 2.369700248
289 H14 Val(1S) 0.790876269 - 0.036571902
290 H14 Ryd(2S) 0.000593485 - 1.367356118
291 H14 Ryd(3S) 0.000157104 - 1.705600016
292 H14 Ryd(2p) 0.000199534 - 1.931961324
293 H14 Ryd(2p) 0.000317418 - 2.823472794
294 H14 Ryd(2p) 0.000129983 - 2.689210031
295 H15 Val(1S) 0.790316319 - 0.036436388
296 H15 Ryd(2S) 0.000667298 - 1.054653703
297 H15 Ryd(3S) 0.000162254 - 1.980976742
298 H15 Ryd(2p) 0.000204199 - 1.911475108
299 H15 Ryd(2p) 0.000049216 - 2.553854474
300 H15 Ryd(2p) 0.000391047 - 2.913154777
301 H16 Val(1S) 0.790876269 - 0.036571902
302 H16 Ryd(2S) 0.000593485 - 1.367356117
303 H16 Ryd(3S) 0.000157104 - 1.705600016
304 H16 Ryd(2p) 0.000199534 - 1.931961324
305 H16 Ryd(2p) 0.000317418 - 2.823472794
306 H16 Ryd(2p) 0.000129983 - 2.689210031
307 H17 Val(1S) 0.776962197 - 0.028625685
308 H17 Ryd(2S) 0.000782314 - 0.608374125
309 H17 Ryd(3S) 0.000138375 - 2.242284928
310 H17 Ryd(2p) 0.000183489 - 2.527721686
311 H17 Ryd(2p) 0.000115680 - 2.089530911
312 H17 Ryd(2p) 0.000155013 - 2.308928233
313 H18 Val(1S) 0.776962197 - 0.028625685
314 H18 Ryd(2S) 0.000782314 - 0.608374125
315 H18 Ryd(3S) 0.000138375 - 2.242284928
316 H18 Ryd(2p) 0.000183489 - 2.527721686
317 H18 Ryd(2p) 0.000115680 - 2.089530911
318 H18 Ryd(2p) 0.000155013 - 2.308928233
319 H19 Val(1S) 0.790531934 - 0.024941713
320 H19 Ryd(2S) 0.000642121 - 0.878848433
321 H19 Ryd(3S) 0.000100924 - 1.912922429
322 H19 Ryd(2p) 0.000094549 - 1.933073395
323 H19 Ryd(2p) 0.000207846 - 2.647636253
324 H19 Ryd(2p) 0.000135491 - 2.369700248

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.91%)p2.34(69.97%)d0.00(0.11%) 0.966213624 - -0.106477998
2 BD(1)C2(C1) 2s(31.92%)p2.13(68.03%)d0.00(0.04%) 1.029367333 - -0.133305122
3 BD(1)C1(H17) 1s(23.21%)p3.30(76.69%)d0.00(0.09%) 1.208539974 - -0.150254388
4 BD(1)H17(C1) 17s(99.98%)p0.00(0.02%) 0.777151260 - 0.030259125
5 BD(1)C1(H18) 1s(23.21%)p3.30(76.69%)d0.00(0.09%) 1.208539974 - -0.150254388
6 BD(1)H18(C1) 18s(99.98%)p0.00(0.02%) 0.777151260 - 0.030259125
7 BD(1)C1(H19) 1s(23.64%)p3.23(76.28%)d0.00(0.08%) 1.201989829 - -0.147080185
8 BD(1)H19(C1) 19s(99.97%)p0.00(0.03%) 0.790737346 - 0.026362982
9 BD(1)C2(C3) 2s(35.03%)p1.85(64.91%)d0.00(0.07%) 1.017210283 - -0.080443073
10 BD(1)C3(C2) 3s(35.67%)p1.80(64.22%)d0.00(0.12%) 0.974747447 - -0.062070215
11 BD(1)C2(C7) 2s(32.91%)p2.04(66.99%)d0.00(0.11%) 0.974286199 - -0.067710150
12 BD(1)C7(C2) 7s(37.34%)p1.68(62.60%)d0.00(0.05%) 1.022654301 - -0.093096388
13 BD(2)C2(C7) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.970107605 - -0.117801085
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.070446361 - -0.136360793
15 BD(1)C3(C4) 3s(35.82%)p1.79(64.07%)d0.00(0.11%) 1.000701599 - -0.075703370
16 BD(1)C4(C3) 4s(35.78%)p1.79(64.11%)d0.00(0.11%) 0.991865577 - -0.070740750
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.016377071 - -0.123033967
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.980545289 - -0.121795556
19 BD(1)C3(H16) 3s(28.37%)p2.52(71.59%)d0.00(0.04%) 1.201704114 - -0.142606328
20 BD(1)H16(C3) 16s(99.96%)p0.00(0.04%) 0.791228481 - 0.039026418
21 BD(1)C4(C5) 4s(35.78%)p1.79(64.11%)d0.00(0.11%) 0.991865577 - -0.070740750
22 BD(1)C5(C4) 5s(35.82%)p1.79(64.07%)d0.00(0.11%) 1.000701599 - -0.075703370
23 BD(1)C4(H15) 4s(28.31%)p2.53(71.64%)d0.00(0.04%) 1.202140899 - -0.142888411
24 BD(1)H15(C4) 15s(99.96%)p0.00(0.04%) 0.790653975 - 0.038526150
25 BD(1)C5(C6) 5s(35.67%)p1.80(64.22%)d0.00(0.12%) 0.974747447 - -0.062070215
26 BD(1)C6(C5) 6s(35.03%)p1.85(64.91%)d0.00(0.07%) 1.017210283 - -0.080443073
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.016373853 - -0.123194049
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.970188874 - -0.117577211
29 BD(1)C5(H14) 5s(28.37%)p2.52(71.59%)d0.00(0.04%) 1.201704114 - -0.142606328
30 BD(1)H14(C5) 14s(99.96%)p0.00(0.04%) 0.791228481 - 0.039026418
31 BD(1)C6(C7) 6s(32.91%)p2.04(66.99%)d0.00(0.11%) 0.974286199 - -0.067710150
32 BD(1)C7(C6) 7s(37.34%)p1.68(62.60%)d0.00(0.05%) 1.022654301 - -0.093096388
33 BD(1)C6(C10) 6s(31.92%)p2.13(68.03%)d0.00(0.04%) 1.029367333 - -0.133305122
34 BD(1)C10(C6) 10s(29.91%)p2.34(69.97%)d0.00(0.11%) 0.966213624 - -0.106477998
35 BD(1)C7(N8) 7s(25.20%)p2.97(74.75%)d0.00(0.06%) 0.775954878 - -0.057522381
36 BD(1)N8(C7) 8s(46.73%)p1.14(53.20%)d0.00(0.06%) 1.255842866 - -0.388427620
37 BD(1)N8(C9) 8s(53.12%)p0.88(46.73%)d0.00(0.16%) 1.342933237 - -0.403672494
38 BD(1)C9(N8) 9s(31.57%)p2.16(68.27%)d0.01(0.16%) 0.659683684 - 0.229678389
39 BD(2)N8(C9) 8s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.465589508 - -0.249176591
40 BD(2)C9(N8) 9s(0.00%)p1.00(99.73%)d0.00(0.27%) 0.529867369 - -0.034057136
41 BD(3)N8(C9) 8s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.439884235 - -0.247674197
42 BD(3)C9(N8) 9s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.561039760 - -0.036971033
43 BD(1)C10(H11) 10s(23.21%)p3.30(76.69%)d0.00(0.09%) 1.208539974 - -0.150254388
44 BD(1)H11(C10) 11s(99.98%)p0.00(0.02%) 0.777151260 - 0.030259125
45 BD(1)C10(H12) 10s(23.21%)p3.30(76.69%)d0.00(0.09%) 1.208539974 - -0.150254388
46 BD(1)H12(C10) 12s(99.98%)p0.00(0.02%) 0.777151260 - 0.030259125
47 BD(1)C10(H13) 10s(23.64%)p3.23(76.28%)d0.00(0.08%) 1.201989829 - -0.147080185
48 BD(1)H13(C10) 13s(99.97%)p0.00(0.03%) 0.790737346 - 0.026362982
49 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999292287 - -10.034777366
50 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998973513 - -10.058508590
51 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999045623 - -10.037593948
52 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999154158 - -10.042734027
53 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999045623 - -10.037593948
54 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998973513 - -10.058508590
55 CR(1)C7 s(100.00%) 1.998660662 - -10.095821597
56 CR(1)N8 s(100.00%) 1.999152705 - -14.180621751
57 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999514936 - -10.025646755
58 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999292287 - -10.034777366
59 LP(1)C9 s(69.23%)p0.44(30.74%)d0.00(0.02%) 1.971852307 - -0.421003312
60 RY*(1)C1 s(0.55%)p99.99(96.59%)d5.20(2.86%) 0.002981028 - 0.786546117
61 RY*(2)C1 s(0.00%)p1.00(60.90%)d0.64(39.10%) 0.000820103 - 0.894042807
62 RY*(3)C1 s(36.53%)p1.53(55.96%)d0.21(7.50%) 0.000470795 - 1.274711497
63 RY*(4)C1 s(10.44%)p3.06(31.89%)d5.53(57.67%) 0.000305174 - 1.810270883
64 RY*(5)C1 s(7.87%)p3.47(27.30%)d8.23(64.83%) 0.000169535 - 1.730477915
65 RY*(6)C1 s(0.00%)p1.00(47.52%)d1.10(52.48%) 0.000148952 - 0.837765826
66 RY*(7)C1 s(28.36%)p1.91(54.13%)d0.62(17.51%) 0.000143107 - 0.889013443
67 RY*(8)C1 s(24.58%)p2.31(56.80%)d0.76(18.61%) 0.000044275 - 1.719033009
68 RY*(9)C1 s(67.05%)p0.14(9.47%)d0.35(23.48%) 0.000021813 - 0.851692300
69 RY*(10)C1 s(0.00%)p1.00(41.18%)d1.43(58.82%) 0.000012132 - 1.872385736
70 RY*(11)C1 s(7.60%)p3.34(25.40%)d8.82(67.00%) 0.000021753 - 1.963618981
71 RY*(12)C1 s(9.30%)p7.85(73.05%)d1.90(17.65%) 0.000003975 - 2.509749530
72 RY*(13)C1 s(6.97%)p11.37(79.23%)d1.98(13.80%) 0.000012663 - 0.645050612
73 RY*(14)C1 s(0.00%)p1.00(1.42%)d69.44(98.58%) 0.000003787 - 2.668322313
74 RY*(15)C1 s(0.00%)p1.00(60.80%)d0.64(39.20%) 0.000007459 - 0.944751779
75 RY*(16)C1 s(0.00%)p1.00(6.66%)d14.02(93.34%) 0.000002385 - 3.061621896
76 RY*(17)C1 s(0.00%)p1.00(81.66%)d0.22(18.34%) 0.000002614 - 2.690801475
77 RY*(18)C1 s(3.62%)p2.87(10.39%)d23.75(85.99%) 0.000004473 - 3.310083425
78 RY*(19)C1 s(0.86%)p56.97(48.83%)d58.69(50.31%) 0.000005785 - 2.283347688
79 RY*(20)C1 s(0.45%)p46.99(21.01%)d99.99(78.55%) 0.000004804 - 3.392730847
80 RY*(21)C1 s(93.65%)p0.04(3.49%)d0.03(2.86%) 0.000000400 - 21.749965467
81 RY*(22)C1 s(2.18%)p3.07(6.69%)d41.75(91.12%) 0.000001273 - 3.288391340
82 RY*(1)C2 s(0.10%)p99.99(90.63%)d89.54(9.27%) 0.005456364 - 1.440531767
83 RY*(2)C2 s(0.05%)p99.99(92.72%)d99.99(7.24%) 0.002705616 - 1.253172803
84 RY*(3)C2 s(0.00%)p1.00(83.00%)d0.20(17.00%) 0.001350318 - 0.915448577
85 RY*(4)C2 s(44.66%)p0.23(10.49%)d1.00(44.85%) 0.001030048 - 1.839261553
86 RY*(5)C2 s(0.00%)p1.00(43.33%)d1.31(56.67%) 0.000815068 - 1.851848439
87 RY*(6)C2 s(1.64%)p12.18(20.02%)d47.68(78.34%) 0.000577179 - 2.998776343
88 RY*(7)C2 s(47.36%)p0.49(23.10%)d0.62(29.54%) 0.000434285 - 1.820492451
89 RY*(8)C2 s(0.00%)p1.00(17.60%)d4.68(82.40%) 0.000211008 - 1.884466228
90 RY*(9)C2 s(32.94%)p1.69(55.64%)d0.35(11.42%) 0.000182526 - 1.854446825
91 RY*(10)C2 s(27.66%)p1.34(37.00%)d1.28(35.35%) 0.000141653 - 2.227270030
92 RY*(11)C2 s(6.25%)p2.92(18.23%)d12.08(75.52%) 0.000108230 - 3.069319053
93 RY*(12)C2 s(16.84%)p0.58(9.77%)d4.36(73.39%) 0.000079046 - 2.416562376
94 RY*(13)C2 s(6.35%)p9.51(60.38%)d5.24(33.27%) 0.000058837 - 3.140225474
95 RY*(14)C2 s(0.00%)p1.00(8.07%)d11.40(91.93%) 0.000048470 - 1.977290439
96 RY*(15)C2 s(5.51%)p5.18(28.58%)d11.95(65.90%) 0.000042462 - 3.597458226
97 RY*(16)C2 s(13.95%)p4.93(68.77%)d1.24(17.27%) 0.000009249 - 1.625726197
98 RY*(17)C2 s(95.95%)p0.01(0.87%)d0.03(3.19%) 0.000001994 - 19.284975031
99 RY*(18)C2 s(0.69%)p99.99(78.25%)d30.50(21.06%) 0.000006299 - 1.998265941
100 RY*(19)C2 s(0.00%)p1.00(25.70%)d2.89(74.30%) 0.000006619 - 1.281587996
101 RY*(20)C2 s(0.19%)p30.15(5.63%)d99.99(94.18%) 0.000002760 - 3.367160443
102 RY*(21)C2 s(0.00%)p1.00(25.38%)d2.94(74.62%) 0.000000162 - 2.356655390
103 RY*(22)C2 s(0.00%)p1.00(96.96%)d0.03(3.04%) 0.000001754 - 2.832372577
104 RY*(1)C3 s(0.22%)p99.99(90.99%)d40.88(8.80%) 0.005990614 - 1.353247851
105 RY*(2)C3 s(0.09%)p99.99(97.41%)d27.73(2.50%) 0.002180250 - 1.074455310
106 RY*(3)C3 s(0.00%)p1.00(83.81%)d0.19(16.19%) 0.000940787 - 0.420422279
107 RY*(4)C3 s(6.56%)p2.05(13.43%)d12.20(80.01%) 0.000684530 - 2.352830454
108 RY*(5)C3 s(46.86%)p0.77(36.19%)d0.36(16.95%) 0.000571967 - 1.399186887
109 RY*(6)C3 s(0.00%)p1.00(6.24%)d15.02(93.76%) 0.000411870 - 2.560638348
110 RY*(7)C3 s(23.62%)p1.17(27.57%)d2.07(48.82%) 0.000315003 - 2.153728527
111 RY*(8)C3 s(18.02%)p1.74(31.32%)d2.81(50.66%) 0.000164135 - 1.591392343
112 RY*(9)C3 s(53.65%)p0.35(18.60%)d0.52(27.75%) 0.000088971 - 2.309015574
113 RY*(10)C3 s(0.00%)p1.00(17.09%)d4.85(82.91%) 0.000081439 - 0.952928757
114 RY*(11)C3 s(34.97%)p1.18(41.37%)d0.68(23.66%) 0.000050781 - 2.766104366
115 RY*(12)C3 s(9.39%)p5.64(52.94%)d4.01(37.66%) 0.000036342 - 1.972873918
116 RY*(13)C3 s(7.27%)p9.82(71.37%)d2.94(21.37%) 0.000011816 - 3.507382662
117 RY*(14)C3 s(0.00%)p1.00(1.24%)d79.56(98.76%) 0.000003692 - 2.750444716
118 RY*(15)C3 s(0.00%)p1.00(94.16%)d0.06(5.84%) 0.000009661 - 0.495630429
119 RY*(16)C3 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000004755 - 2.403243538
120 RY*(17)C3 s(4.01%)p13.01(52.11%)d10.96(43.88%) 0.000013622 - 2.739195651
121 RY*(18)C3 s(5.01%)p0.91(4.56%)d18.06(90.43%) 0.000008525 - 3.298616744
122 RY*(19)C3 s(85.79%)p0.10(9.00%)d0.06(5.21%) 0.000001978 - 17.945120846
123 RY*(20)C3 s(0.50%)p13.34(6.64%)d99.99(92.86%) 0.000005977 - 3.529635723
124 RY*(21)C3 s(0.00%)p1.00(97.41%)d0.03(2.59%) 0.000000516 - 2.848446960
125 RY*(22)C3 s(4.21%)p11.08(46.62%)d11.69(49.17%) 0.000007728 - 2.180023459
126 RY*(1)C4 s(0.81%)p99.99(89.37%)d12.09(9.82%) 0.006599050 - 1.201212447
127 RY*(2)C4 s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.002322150 - 1.261909228
128 RY*(3)C4 s(0.00%)p1.00(77.18%)d0.30(22.82%) 0.000836405 - 0.456286538
129 RY*(4)C4 s(63.39%)p0.10(6.63%)d0.47(29.97%) 0.000514441 - 2.352702567
130 RY*(5)C4 s(0.00%)p1.00(34.94%)d1.86(65.06%) 0.000481521 - 1.822901368
131 RY*(6)C4 s(0.00%)p1.00(0.53%)d99.99(99.47%) 0.000421950 - 2.986433377
132 RY*(7)C4 s(34.33%)p0.47(16.10%)d1.44(49.58%) 0.000181673 - 2.008051644
133 RY*(8)C4 s(61.30%)p0.05(3.10%)d0.58(35.60%) 0.000111545 - 1.162980305
134 RY*(9)C4 s(14.89%)p0.50(7.38%)d5.22(77.73%) 0.000079047 - 2.124707036
135 RY*(10)C4 s(0.00%)p1.00(86.66%)d0.15(13.34%) 0.000058371 - 2.720291949
136 RY*(11)C4 s(0.00%)p1.00(3.36%)d28.75(96.64%) 0.000029368 - 2.804977822
137 RY*(12)C4 s(6.32%)p1.10(6.97%)d13.71(86.70%) 0.000028509 - 3.153636100
138 RY*(13)C4 s(5.33%)p15.45(82.33%)d2.31(12.34%) 0.000012882 - 0.689341260
139 RY*(14)C4 s(0.00%)p1.00(97.15%)d0.03(2.85%) 0.000018142 - 0.509938862
140 RY*(15)C4 s(0.00%)p1.00(22.36%)d3.47(77.64%) 0.000000041 - 1.175948053
141 RY*(16)C4 s(0.00%)p1.00(3.18%)d30.49(96.82%) 0.000000001 - 2.938928735
142 RY*(17)C4 s(0.00%)p1.00(75.25%)d0.33(24.75%) 0.000008720 - 1.715290517
143 RY*(18)C4 s(0.00%)p1.00(99.64%)d0.00(0.36%) 0.000000712 - 2.786135868
144 RY*(19)C4 s(13.59%)p6.20(84.28%)d0.16(2.13%) 0.000003518 - 2.888317615
145 RY*(20)C4 s(2.90%)p0.94(2.73%)d32.52(94.37%) 0.000000285 - 3.358910247
146 RY*(21)C4 s(97.26%)p0.01(1.17%)d0.02(1.57%) 0.000000228 - 20.509916254
147 RY*(22)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000096 - 1.484707658
148 RY*(1)C5 s(0.22%)p99.99(90.99%)d40.88(8.80%) 0.005990614 - 1.353247851
149 RY*(2)C5 s(0.09%)p99.99(97.41%)d27.73(2.50%) 0.002180250 - 1.074455309
150 RY*(3)C5 s(0.00%)p1.00(82.48%)d0.21(17.52%) 0.000951740 - 0.429673066
151 RY*(4)C5 s(6.56%)p2.05(13.43%)d12.20(80.01%) 0.000684530 - 2.352830458
152 RY*(5)C5 s(46.86%)p0.77(36.19%)d0.36(16.95%) 0.000571967 - 1.399186856
153 RY*(6)C5 s(0.00%)p1.00(7.82%)d11.78(92.18%) 0.000403449 - 2.554735322
154 RY*(7)C5 s(23.62%)p1.17(27.57%)d2.07(48.82%) 0.000315003 - 2.153728555
155 RY*(8)C5 s(18.02%)p1.74(31.32%)d2.81(50.66%) 0.000164135 - 1.591392118
156 RY*(9)C5 s(53.65%)p0.35(18.60%)d0.52(27.75%) 0.000088971 - 2.309019648
157 RY*(10)C5 s(0.00%)p1.00(16.87%)d4.93(83.13%) 0.000082130 - 0.947999259
158 RY*(11)C5 s(34.97%)p1.18(41.37%)d0.68(23.66%) 0.000050781 - 2.766101910
159 RY*(12)C5 s(9.39%)p5.64(52.94%)d4.01(37.66%) 0.000036342 - 1.972874919
160 RY*(13)C5 s(7.27%)p9.82(71.37%)d2.94(21.37%) 0.000011816 - 3.507382745
161 RY*(14)C5 s(0.00%)p1.00(29.61%)d2.38(70.39%) 0.000004241 - 2.398500868
162 RY*(15)C5 s(0.00%)p1.00(71.37%)d0.40(28.63%) 0.000006793 - 1.268809761
163 RY*(16)C5 s(0.00%)p1.00(0.47%)d99.99(99.53%) 0.000007546 - 1.942640431
164 RY*(17)C5 s(4.01%)p13.01(52.11%)d10.96(43.88%) 0.000013622 - 2.739119421
165 RY*(18)C5 s(5.01%)p0.91(4.56%)d18.06(90.43%) 0.000008525 - 3.298615567
166 RY*(19)C5 s(85.79%)p0.10(9.00%)d0.06(5.21%) 0.000001978 - 17.944813942
167 RY*(20)C5 s(0.50%)p13.34(6.64%)d99.99(92.86%) 0.000005977 - 3.529634609
168 RY*(21)C5 s(0.00%)p1.00(91.41%)d0.09(8.59%) 0.000000039 - 2.889556403
169 RY*(22)C5 s(4.21%)p11.08(46.62%)d11.68(49.17%) 0.000007727 - 2.180406406
170 RY*(1)C6 s(0.10%)p99.99(90.63%)d89.54(9.27%) 0.005456364 - 1.440531767
171 RY*(2)C6 s(0.05%)p99.99(92.72%)d99.99(7.24%) 0.002705616 - 1.253172804
172 RY*(3)C6 s(0.00%)p1.00(82.64%)d0.21(17.36%) 0.001351325 - 0.933961723
173 RY*(4)C6 s(44.66%)p0.23(10.49%)d1.00(44.85%) 0.001030048 - 1.839261535
174 RY*(5)C6 s(0.00%)p1.00(38.77%)d1.58(61.23%) 0.000718306 - 1.931729395
175 RY*(6)C6 s(1.64%)p12.18(20.02%)d47.68(78.34%) 0.000577179 - 2.998776305
176 RY*(7)C6 s(47.36%)p0.49(23.10%)d0.62(29.54%) 0.000434285 - 1.820492395
177 RY*(8)C6 s(0.00%)p1.00(22.67%)d3.41(77.33%) 0.000225253 - 1.815054297
178 RY*(9)C6 s(32.94%)p1.69(55.64%)d0.35(11.42%) 0.000182526 - 1.854445807
179 RY*(10)C6 s(27.66%)p1.34(37.00%)d1.28(35.35%) 0.000141653 - 2.227268520
180 RY*(11)C6 s(6.25%)p2.92(18.23%)d12.08(75.52%) 0.000108230 - 3.069318843
181 RY*(12)C6 s(16.84%)p0.58(9.77%)d4.36(73.39%) 0.000079046 - 2.416560067
182 RY*(13)C6 s(6.35%)p9.51(60.38%)d5.24(33.27%) 0.000058837 - 3.140224786
183 RY*(14)C6 s(0.00%)p1.00(8.05%)d11.43(91.95%) 0.000048714 - 1.947618154
184 RY*(15)C6 s(5.51%)p5.18(28.58%)d11.95(65.90%) 0.000042462 - 3.597461723
185 RY*(16)C6 s(13.86%)p4.56(63.24%)d1.65(22.90%) 0.000008977 - 1.733704401
186 RY*(17)C6 s(95.58%)p0.01(0.88%)d0.04(3.54%) 0.000002231 - 19.211341059
187 RY*(18)C6 s(1.15%)p63.53(73.16%)d22.30(25.68%) 0.000006329 - 2.220460356
188 RY*(19)C6 s(0.00%)p1.00(25.61%)d2.90(74.39%) 0.000006613 - 1.281617885
189 RY*(20)C6 s(0.19%)p85.75(16.24%)d99.99(83.57%) 0.000002764 - 3.110624144
190 RY*(21)C6 s(0.00%)p1.00(25.35%)d2.94(74.65%) 0.000000162 - 2.357188984
191 RY*(22)C6 s(0.00%)p1.00(96.96%)d0.03(3.04%) 0.000001757 - 2.832275334
192 RY*(1)C7 s(2.17%)p42.67(92.51%)d2.46(5.32%) 0.006487246 - 1.327114248
193 RY*(2)C7 s(0.00%)p1.00(86.03%)d0.16(13.97%) 0.003405991 - 1.522457259
194 RY*(3)C7 s(0.00%)p1.00(80.58%)d0.24(19.42%) 0.002540266 - 1.078087059
195 RY*(4)C7 s(47.10%)p0.91(42.93%)d0.21(9.97%) 0.001742736 - 1.321973321
196 RY*(5)C7 s(0.00%)p1.00(63.14%)d0.58(36.86%) 0.000927855 - 1.558225409
197 RY*(6)C7 s(1.77%)p13.44(23.80%)d42.02(74.43%) 0.000937190 - 1.794550941
198 RY*(7)C7 s(0.00%)p1.00(55.58%)d0.80(44.42%) 0.000544455 - 2.443570535
199 RY*(8)C7 s(0.00%)p1.00(1.75%)d56.13(98.25%) 0.000519835 - 2.406109757
200 RY*(9)C7 s(0.00%)p1.00(27.54%)d2.63(72.46%) 0.000383346 - 1.357148513
201 RY*(10)C7 s(19.21%)p0.85(16.42%)d3.35(64.37%) 0.000272600 - 1.058221743
202 RY*(11)C7 s(26.80%)p0.89(23.82%)d1.84(49.39%) 0.000235229 - 3.183465849
203 RY*(12)C7 s(0.00%)p1.00(76.24%)d0.31(23.76%) 0.000133649 - 2.169657838
204 RY*(13)C7 s(0.00%)p1.00(73.82%)d0.35(26.18%) 0.000130439 - 0.577744775
205 RY*(14)C7 s(11.88%)p4.05(48.12%)d3.37(40.00%) 0.000118630 - 2.600171633
206 RY*(15)C7 s(12.35%)p2.74(33.80%)d4.36(53.85%) 0.000053668 - 4.234469343
207 RY*(16)C7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000045226 - 2.105560997
208 RY*(17)C7 s(0.00%)p1.00(19.03%)d4.26(80.97%) 0.000040659 - 3.077966464
209 RY*(18)C7 s(86.44%)p0.08(6.93%)d0.08(6.64%) 0.000022369 - 7.051264894
210 RY*(19)C7 s(8.04%)p0.22(1.76%)d11.22(90.20%) 0.000000553 - 3.439971984
211 RY*(20)C7 s(0.00%)p1.00(21.04%)d3.75(78.96%) -0.000000000 - 2.623306569
212 RY*(21)C7 s(0.00%)p1.00(95.28%)d0.05(4.72%) -0.000000000 - 2.405282092
213 RY*(22)C7 s(84.36%)p0.12(9.94%)d0.07(5.70%) 0.000005155 - 13.411557542
214 RY*(1)N8 s(14.75%)p5.77(85.12%)d0.01(0.13%) 0.008169857 - 1.111347754
215 RY*(2)N8 s(0.00%)p1.00(95.23%)d0.05(4.77%) 0.004437273 - 0.831682968
216 RY*(3)N8 s(0.00%)p1.00(69.39%)d0.44(30.61%) 0.002146465 - 0.934864216
217 RY*(4)N8 s(83.69%)p0.17(14.27%)d0.02(2.05%) 0.001048196 - 1.280351010
218 RY*(5)N8 s(1.44%)p13.71(19.79%)d54.56(78.77%) 0.000247324 - 2.642723260
219 RY*(6)N8 s(0.00%)p1.00(36.87%)d1.71(63.13%) 0.000146218 - 1.918645893
220 RY*(7)N8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000129794 - 1.059948730
221 RY*(8)N8 s(19.33%)p1.10(21.33%)d3.07(59.34%) 0.000079278 - 2.123383781
222 RY*(9)N8 s(0.00%)p1.00(74.14%)d0.35(25.86%) 0.000051549 - 1.721647434
223 RY*(10)N8 s(0.00%)p1.00(32.33%)d2.09(67.67%) 0.000050289 - 1.378032566
224 RY*(11)N8 s(24.80%)p1.00(24.80%)d2.03(50.40%) 0.000036881 - 1.747307770
225 RY*(12)N8 s(11.50%)p7.68(88.36%)d0.01(0.13%) 0.000002137 - 3.381112534
226 RY*(13)N8 s(0.00%)p1.00(18.05%)d4.54(81.95%) 0.000011874 - 3.741916908
227 RY*(14)N8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000238 - 4.751775948
228 RY*(15)N8 s(45.08%)p0.99(44.53%)d0.23(10.40%) 0.000004966 - 1.436197441
229 RY*(16)N8 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000000004 - 4.504556713
230 RY*(17)N8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000182 - 3.807251174
231 RY*(18)N8 s(0.00%)p1.00(75.78%)d0.32(24.22%) 0.000004740 - 4.300387830
232 RY*(19)N8 s(0.00%)p1.00(98.28%)d0.02(1.72%) 0.000004461 - 1.019375508
233 RY*(20)N8 s(0.41%)p0.36(0.15%)d99.99(99.44%) 0.000000385 - 4.762692888
234 RY*(21)N8 s(98.79%)p0.01(1.07%)d0.00(0.14%) 0.000000321 - 34.904257938
235 RY*(22)N8 s(0.36%)p1.84(0.66%)d99.99(98.99%) 0.000007753 - 5.475342075
236 RY*(1)C9 s(73.10%)p0.35(25.82%)d0.01(1.07%) 0.002499993 - 1.216833372
237 RY*(2)C9 s(0.00%)p1.00(92.91%)d0.08(7.09%) 0.001352548 - 0.669597707
238 RY*(3)C9 s(0.00%)p1.00(97.79%)d0.02(2.21%) 0.000235670 - 0.690046759
239 RY*(4)C9 s(25.36%)p2.82(71.61%)d0.12(3.03%) 0.000179192 - 0.839818281
240 RY*(5)C9 s(71.12%)p0.11(7.76%)d0.30(21.13%) 0.000066540 - 1.348578017
241 RY*(6)C9 s(0.00%)p1.00(79.31%)d0.26(20.69%) 0.000024164 - 1.055358392
242 RY*(7)C9 s(0.00%)p1.00(72.68%)d0.38(27.32%) 0.000021805 - 2.898034052
243 RY*(8)C9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000021467 - 1.083302271
244 RY*(9)C9 s(0.00%)p1.00(90.88%)d0.10(9.12%) 0.000016549 - 0.722363936
245 RY*(10)C9 s(7.03%)p0.09(0.62%)d13.15(92.36%) 0.000011028 - 1.899092071
246 RY*(11)C9 s(1.13%)p87.26(98.73%)d0.12(0.14%) 0.000006270 - 0.532574703
247 RY*(12)C9 s(7.33%)p12.54(91.96%)d0.10(0.71%) 0.000004540 - 2.174967350
248 RY*(13)C9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000004 - 3.059856159
249 RY*(14)C9 s(0.00%)p1.00(100.00%) 0.000006857 - 2.478829171
250 RY*(15)C9 s(0.00%)p1.00(7.61%)d12.14(92.39%) 0.000000580 - 2.625473393
251 RY*(16)C9 s(0.00%)p1.00(8.89%)d10.25(91.11%) 0.000000504 - 2.127771884
252 RY*(17)C9 s(0.00%)p1.00(41.24%)d1.42(58.76%) 0.000002568 - 2.171805840
253 RY*(18)C9 s(0.00%)p1.00(9.25%)d9.81(90.75%) 0.000003814 - 2.250164846
254 RY*(19)C9 s(0.98%)p0.10(0.09%)d99.99(98.93%) 0.000002370 - 2.463941072
255 RY*(20)C9 s(99.41%)p0.00(0.06%)d0.01(0.54%) 0.000000286 - 22.114819904
256 RY*(21)C9 s(3.70%)p1.17(4.31%)d24.88(91.99%) 0.000008579 - 3.277163030
257 RY*(22)C9 s(10.04%)p0.00(0.03%)d8.95(89.93%) 0.000004882 - 2.514725248
258 RY*(1)C10 s(0.55%)p99.99(96.59%)d5.20(2.86%) 0.002981028 - 0.786546117
259 RY*(2)C10 s(0.00%)p1.00(60.90%)d0.64(39.10%) 0.000820103 - 0.894042807
260 RY*(3)C10 s(36.53%)p1.53(55.96%)d0.21(7.50%) 0.000470795 - 1.274711501
261 RY*(4)C10 s(10.44%)p3.06(31.89%)d5.53(57.67%) 0.000305174 - 1.810270843
262 RY*(5)C10 s(7.87%)p3.47(27.30%)d8.23(64.83%) 0.000169535 - 1.730477893
263 RY*(6)C10 s(0.00%)p1.00(47.52%)d1.10(52.48%) 0.000148952 - 0.837765825
264 RY*(7)C10 s(28.36%)p1.91(54.13%)d0.62(17.51%) 0.000143107 - 0.889013454
265 RY*(8)C10 s(24.58%)p2.31(56.80%)d0.76(18.61%) 0.000044275 - 1.719032912
266 RY*(9)C10 s(67.05%)p0.14(9.47%)d0.35(23.48%) 0.000021813 - 0.851691288
267 RY*(10)C10 s(0.00%)p1.00(41.18%)d1.43(58.82%) 0.000012132 - 1.872385735
268 RY*(11)C10 s(7.60%)p3.34(25.40%)d8.82(67.00%) 0.000021753 - 1.963619060
269 RY*(12)C10 s(9.30%)p7.85(73.05%)d1.90(17.65%) 0.000003975 - 2.509750302
270 RY*(13)C10 s(6.97%)p11.37(79.23%)d1.98(13.80%) 0.000012663 - 0.645050631
271 RY*(14)C10 s(0.00%)p1.00(1.42%)d69.44(98.58%) 0.000003787 - 2.668322313
272 RY*(15)C10 s(0.00%)p1.00(60.80%)d0.64(39.20%) 0.000007459 - 0.944751778
273 RY*(16)C10 s(0.00%)p1.00(6.66%)d14.02(93.34%) 0.000002385 - 3.061621896
274 RY*(17)C10 s(0.00%)p1.00(81.66%)d0.22(18.34%) 0.000002614 - 2.690801476
275 RY*(18)C10 s(3.62%)p2.87(10.39%)d23.75(85.99%) 0.000004473 - 3.310083758
276 RY*(19)C10 s(0.86%)p56.97(48.83%)d58.69(50.31%) 0.000005785 - 2.283347632
277 RY*(20)C10 s(0.45%)p46.99(21.01%)d99.99(78.55%) 0.000004804 - 3.392730856
278 RY*(21)C10 s(93.65%)p0.04(3.49%)d0.03(2.86%) 0.000000400 - 21.749965451
279 RY*(22)C10 s(2.18%)p3.07(6.69%)d41.75(91.12%) 0.000001273 - 3.288391356
280 RY*(1)H11 s(98.56%)p0.01(1.44%) 0.000794169 - 0.658400768
281 RY*(2)H11 s(66.23%)p0.51(33.77%) 0.000178015 - 2.124440638
282 RY*(3)H11 s(0.74%)p99.99(99.26%) 0.000110753 - 2.016323439
283 RY*(4)H11 s(33.18%)p2.01(66.82%) 0.000060937 - 2.123826436
284 RY*(5)H11 s(1.32%)p74.56(98.68%) 0.000041937 - 2.852215161
285 RY*(1)H12 s(98.56%)p0.01(1.44%) 0.000794169 - 0.658400768
286 RY*(2)H12 s(66.23%)p0.51(33.77%) 0.000178015 - 2.124440638
287 RY*(3)H12 s(0.74%)p99.99(99.26%) 0.000110753 - 2.016323439
288 RY*(4)H12 s(33.18%)p2.01(66.82%) 0.000060937 - 2.123826436
289 RY*(5)H12 s(1.32%)p74.56(98.68%) 0.000041937 - 2.852215161
290 RY*(1)H13 s(95.65%)p0.05(4.35%) 0.000669225 - 0.968641099
291 RY*(2)H13 s(82.72%)p0.21(17.28%) 0.000111947 - 2.107999458
292 RY*(3)H13 s(0.00%)p1.00(100.00%) 0.000094549 - 1.933073395
293 RY*(4)H13 s(10.40%)p8.62(89.60%) 0.000077833 - 2.257962060
294 RY*(5)H13 s(11.26%)p7.88(88.74%) 0.000021965 - 2.473083478
295 RY*(1)H14 s(99.90%)p0.00(0.10%) 0.000595405 - 1.374010191
296 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000199534 - 1.931961324
297 RY*(3)H14 s(89.10%)p0.12(10.90%) 0.000172482 - 1.984718910
298 RY*(4)H14 s(7.58%)p12.18(92.42%) 0.000036116 - 2.623227827
299 RY*(5)H14 s(3.46%)p27.93(96.54%) 0.000041775 - 2.601227515
300 RY*(1)H15 s(99.26%)p0.01(0.74%) 0.000672354 - 1.110193936
301 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000204199 - 1.911475108
302 RY*(3)H15 s(92.98%)p0.08(7.02%) 0.000172684 - 2.130993519
303 RY*(4)H15 s(0.00%)p1.00(100.00%) 0.000049216 - 2.553854474
304 RY*(5)H15 s(7.80%)p11.81(92.20%) 0.000037905 - 2.705508006
305 RY*(1)H16 s(99.90%)p0.00(0.10%) 0.000595405 - 1.374010191
306 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000199534 - 1.931961324
307 RY*(3)H16 s(89.10%)p0.12(10.90%) 0.000172482 - 1.984718910
308 RY*(4)H16 s(7.58%)p12.18(92.42%) 0.000036116 - 2.623227827
309 RY*(5)H16 s(3.46%)p27.93(96.54%) 0.000041775 - 2.601227516
310 RY*(1)H17 s(98.56%)p0.01(1.44%) 0.000794169 - 0.658400768
311 RY*(2)H17 s(66.23%)p0.51(33.77%) 0.000178015 - 2.124440638
312 RY*(3)H17 s(0.74%)p99.99(99.26%) 0.000110753 - 2.016323439
313 RY*(4)H17 s(33.18%)p2.01(66.82%) 0.000060937 - 2.123826436
314 RY*(5)H17 s(1.32%)p74.56(98.68%) 0.000041937 - 2.852215161
315 RY*(1)H18 s(98.56%)p0.01(1.44%) 0.000794169 - 0.658400768
316 RY*(2)H18 s(66.23%)p0.51(33.77%) 0.000178015 - 2.124440638
317 RY*(3)H18 s(0.74%)p99.99(99.26%) 0.000110753 - 2.016323439
318 RY*(4)H18 s(33.18%)p2.01(66.82%) 0.000060937 - 2.123826436
319 RY*(5)H18 s(1.32%)p74.56(98.68%) 0.000041937 - 2.852215162
320 RY*(1)H19 s(95.65%)p0.05(4.35%) 0.000669225 - 0.968641098
321 RY*(2)H19 s(82.72%)p0.21(17.28%) 0.000111947 - 2.107999457
322 RY*(3)H19 s(0.00%)p1.00(100.00%) 0.000094549 - 1.933073395
323 RY*(4)H19 s(10.40%)p8.62(89.60%) 0.000077833 - 2.257962060
324 RY*(5)H19 s(11.26%)p7.88(88.74%) 0.000021965 - 2.473083479

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 398, 399 1.981072865 - -0.644038155
2 BD(1)C1-H17 400, 401 1.976717990 - -0.508185120
3 BD(1)C1-H18 402, 403 1.976717990 - -0.508185120
4 BD(1)C1-H19 404, 405 1.988638484 - -0.512773081
5 BD(1)C2-C3 406, 407 1.971238331 - -0.709888184
6 BD(1)C2-C7 408, 409 1.963609922 - -0.710356675
7 BD(2)C2-C7 410, 411 1.638075770 - -0.269789370
8 BD(1)C3-C4 412, 413 1.977091086 - -0.710755830
9 BD(2)C3-C4 414, 415 1.660085972 - -0.263656766
10 BD(1)C3-H16 416, 417 1.978505369 - -0.526201232
11 BD(1)C4-C5 418, 419 1.977091086 - -0.710755830
12 BD(1)C4-H15 420, 421 1.979368902 - -0.527525756
13 BD(1)C5-C6 422, 423 1.971238331 - -0.709888184
14 BD(2)C5-C6 424, 425 1.649209427 - -0.263210028
15 BD(1)C5-H14 426, 427 1.978505370 - -0.526201232
16 BD(1)C6-C7 428, 429 1.963609923 - -0.710356675
17 BD(1)C6-C10 430, 431 1.981072865 - -0.644038155
18 BD(1)C7-N8 432, 433 1.986640569 - -0.863581458
19 BD(1)N8-C9 434, 435 1.993740128 - -1.030234031
20 BD(2)N8-C9 436, 437 1.982070330 - -0.373259713
21 BD(3)N8-C9 438, 439 1.943982835 - -0.371457811
22 BD(1)C10-H11 440, 441 1.976717990 - -0.508185120
23 BD(1)C10-H12 442, 443 1.976717990 - -0.508185120
24 BD(1)C10-H13 444, 445 1.988638484 - -0.512773081
25 CR(1)C1 446 1.999292287 - -10.034777366
26 CR(1)C2 447 1.998973513 - -10.058508590
27 CR(1)C3 448 1.999045623 - -10.037593948
28 CR(1)C4 449 1.999154158 - -10.042734027
29 CR(1)C5 450 1.999045623 - -10.037593948
30 CR(1)C6 451 1.998973513 - -10.058508590
31 CR(1)C7 452 1.998660662 - -10.095821597
32 CR(1)N8 453 1.999152705 - -14.180621751
33 CR(1)C9 454 1.999514935 - -10.025646750
34 CR(1)C10 455 1.999292287 - -10.034777366
35 LP(1)C9 456 1.971852306 - -0.421003312
36 RY*(1)C1 457 0.002981028 - 0.786546117
37 RY*(2)C1 458 0.000820103 - 0.894042807
38 RY*(3)C1 459 0.000470795 - 1.274711497
39 RY*(4)C1 460 0.000305174 - 1.810270883
40 RY*(5)C1 461 0.000169535 - 1.730477915
41 RY*(6)C1 462 0.000148952 - 0.837765826
42 RY*(7)C1 463 0.000143107 - 0.889013443
43 RY*(8)C1 464 0.000044275 - 1.719033009
44 RY*(9)C1 465 0.000021813 - 0.851692300
45 RY*(10)C1 466 0.000012132 - 1.872385736
46 RY*(11)C1 467 0.000021753 - 1.963618981
47 RY*(12)C1 468 0.000003975 - 2.509749530
48 RY*(13)C1 469 0.000012663 - 0.645050612
49 RY*(14)C1 470 0.000003787 - 2.668322313
50 RY*(15)C1 471 0.000007459 - 0.944751779
51 RY*(16)C1 472 0.000002385 - 3.061621896
52 RY*(17)C1 473 0.000002614 - 2.690801475
53 RY*(18)C1 474 0.000004473 - 3.310083425
54 RY*(19)C1 475 0.000005785 - 2.283347688
55 RY*(20)C1 476 0.000004804 - 3.392730847
56 RY*(21)C1 477 0.000000400 - 21.749965467
57 RY*(22)C1 478 0.000001273 - 3.288391340
58 RY*(1)C2 479 0.005456364 - 1.440531767
59 RY*(2)C2 480 0.002705616 - 1.253172803
60 RY*(3)C2 481 0.001350318 - 0.915448577
61 RY*(4)C2 482 0.001030048 - 1.839261553
62 RY*(5)C2 483 0.000815068 - 1.851848439
63 RY*(6)C2 484 0.000577179 - 2.998776343
64 RY*(7)C2 485 0.000434285 - 1.820492451
65 RY*(8)C2 486 0.000211008 - 1.884466228
66 RY*(9)C2 487 0.000182526 - 1.854446825
67 RY*(10)C2 488 0.000141653 - 2.227270030
68 RY*(11)C2 489 0.000108230 - 3.069319053
69 RY*(12)C2 490 0.000079046 - 2.416562376
70 RY*(13)C2 491 0.000058837 - 3.140225474
71 RY*(14)C2 492 0.000048470 - 1.977290439
72 RY*(15)C2 493 0.000042462 - 3.597458226
73 RY*(16)C2 494 0.000009249 - 1.625726197
74 RY*(17)C2 495 0.000001994 - 19.284975031
75 RY*(18)C2 496 0.000006299 - 1.998265941
76 RY*(19)C2 497 0.000006619 - 1.281587996
77 RY*(20)C2 498 0.000002760 - 3.367160443
78 RY*(21)C2 499 0.000000162 - 2.356655390
79 RY*(22)C2 500 0.000001754 - 2.832372577
80 RY*(1)C3 501 0.005990614 - 1.353247851
81 RY*(2)C3 502 0.002180250 - 1.074455310
82 RY*(3)C3 503 0.000940787 - 0.420422279
83 RY*(4)C3 504 0.000684530 - 2.352830454
84 RY*(5)C3 505 0.000571967 - 1.399186887
85 RY*(6)C3 506 0.000411870 - 2.560638348
86 RY*(7)C3 507 0.000315003 - 2.153728527
87 RY*(8)C3 508 0.000164135 - 1.591392343
88 RY*(9)C3 509 0.000088971 - 2.309015574
89 RY*(10)C3 510 0.000081439 - 0.952928757
90 RY*(11)C3 511 0.000050781 - 2.766104366
91 RY*(12)C3 512 0.000036342 - 1.972873918
92 RY*(13)C3 513 0.000011816 - 3.507382662
93 RY*(14)C3 514 0.000003692 - 2.750444716
94 RY*(15)C3 515 0.000009661 - 0.495630429
95 RY*(16)C3 516 0.000004755 - 2.403243538
96 RY*(17)C3 517 0.000013622 - 2.739195651
97 RY*(18)C3 518 0.000008525 - 3.298616744
98 RY*(19)C3 519 0.000001978 - 17.945120846
99 RY*(20)C3 520 0.000005977 - 3.529635723
100 RY*(21)C3 521 0.000000516 - 2.848446960
101 RY*(22)C3 522 0.000007728 - 2.180023459
102 RY*(1)C4 523 0.006599050 - 1.201212447
103 RY*(2)C4 524 0.002322150 - 1.261909228
104 RY*(3)C4 525 0.000836405 - 0.456286538
105 RY*(4)C4 526 0.000514441 - 2.352702567
106 RY*(5)C4 527 0.000481521 - 1.822901368
107 RY*(6)C4 528 0.000421950 - 2.986433377
108 RY*(7)C4 529 0.000181673 - 2.008051644
109 RY*(8)C4 530 0.000111545 - 1.162980305
110 RY*(9)C4 531 0.000079047 - 2.124707036
111 RY*(10)C4 532 0.000058371 - 2.720291949
112 RY*(11)C4 533 0.000029368 - 2.804977822
113 RY*(12)C4 534 0.000028509 - 3.153636100
114 RY*(13)C4 535 0.000012882 - 0.689341260
115 RY*(14)C4 536 0.000018142 - 0.509938862
116 RY*(15)C4 537 0.000000041 - 1.175948053
117 RY*(16)C4 538 0.000000001 - 2.938928735
118 RY*(17)C4 539 0.000008720 - 1.715290517
119 RY*(18)C4 540 0.000000712 - 2.786135868
120 RY*(19)C4 541 0.000003518 - 2.888317615
121 RY*(20)C4 542 0.000000285 - 3.358910247
122 RY*(21)C4 543 0.000000228 - 20.509916254
123 RY*(22)C4 544 0.000000096 - 1.484707658
124 RY*(1)C5 545 0.005990614 - 1.353247851
125 RY*(2)C5 546 0.002180250 - 1.074455309
126 RY*(3)C5 547 0.000951740 - 0.429673066
127 RY*(4)C5 548 0.000684530 - 2.352830458
128 RY*(5)C5 549 0.000571967 - 1.399186856
129 RY*(6)C5 550 0.000403449 - 2.554735322
130 RY*(7)C5 551 0.000315003 - 2.153728555
131 RY*(8)C5 552 0.000164135 - 1.591392118
132 RY*(9)C5 553 0.000088971 - 2.309019648
133 RY*(10)C5 554 0.000082130 - 0.947999259
134 RY*(11)C5 555 0.000050781 - 2.766101910
135 RY*(12)C5 556 0.000036342 - 1.972874919
136 RY*(13)C5 557 0.000011816 - 3.507382745
137 RY*(14)C5 558 0.000004241 - 2.398500868
138 RY*(15)C5 559 0.000006793 - 1.268809761
139 RY*(16)C5 560 0.000007546 - 1.942640431
140 RY*(17)C5 561 0.000013622 - 2.739119421
141 RY*(18)C5 562 0.000008525 - 3.298615567
142 RY*(19)C5 563 0.000001978 - 17.944813942
143 RY*(20)C5 564 0.000005977 - 3.529634609
144 RY*(21)C5 565 0.000000039 - 2.889556403
145 RY*(22)C5 566 0.000007727 - 2.180406406
146 RY*(1)C6 567 0.005456364 - 1.440531767
147 RY*(2)C6 568 0.002705616 - 1.253172804
148 RY*(3)C6 569 0.001351325 - 0.933961723
149 RY*(4)C6 570 0.001030048 - 1.839261535
150 RY*(5)C6 571 0.000718306 - 1.931729395
151 RY*(6)C6 572 0.000577179 - 2.998776305
152 RY*(7)C6 573 0.000434285 - 1.820492395
153 RY*(8)C6 574 0.000225253 - 1.815054297
154 RY*(9)C6 575 0.000182526 - 1.854445807
155 RY*(10)C6 576 0.000141653 - 2.227268520
156 RY*(11)C6 577 0.000108230 - 3.069318843
157 RY*(12)C6 578 0.000079046 - 2.416560067
158 RY*(13)C6 579 0.000058837 - 3.140224786
159 RY*(14)C6 580 0.000048714 - 1.947618154
160 RY*(15)C6 581 0.000042462 - 3.597461723
161 RY*(16)C6 582 0.000008977 - 1.733704401
162 RY*(17)C6 583 0.000002231 - 19.211341059
163 RY*(18)C6 584 0.000006329 - 2.220460356
164 RY*(19)C6 585 0.000006613 - 1.281617885
165 RY*(20)C6 586 0.000002764 - 3.110624144
166 RY*(21)C6 587 0.000000162 - 2.357188984
167 RY*(22)C6 588 0.000001757 - 2.832275334
168 RY*(1)C7 589 0.006487246 - 1.327114248
169 RY*(2)C7 590 0.003405991 - 1.522457259
170 RY*(3)C7 591 0.002540266 - 1.078087059
171 RY*(4)C7 592 0.001742736 - 1.321973321
172 RY*(5)C7 593 0.000927855 - 1.558225409
173 RY*(6)C7 594 0.000937190 - 1.794550941
174 RY*(7)C7 595 0.000544455 - 2.443570535
175 RY*(8)C7 596 0.000519835 - 2.406109757
176 RY*(9)C7 597 0.000383346 - 1.357148513
177 RY*(10)C7 598 0.000272600 - 1.058221743
178 RY*(11)C7 599 0.000235229 - 3.183465849
179 RY*(12)C7 600 0.000133649 - 2.169657838
180 RY*(13)C7 601 0.000130439 - 0.577744775
181 RY*(14)C7 602 0.000118630 - 2.600171633
182 RY*(15)C7 603 0.000053668 - 4.234469343
183 RY*(16)C7 604 0.000045226 - 2.105560997
184 RY*(17)C7 605 0.000040659 - 3.077966464
185 RY*(18)C7 606 0.000022369 - 7.051264894
186 RY*(19)C7 607 0.000000553 - 3.439971984
187 RY*(20)C7 608 -0.000000000 - 2.623306569
188 RY*(21)C7 609 0.000000000 - 2.405282092
189 RY*(22)C7 610 0.000005155 - 13.411557542
190 RY*(1)N8 611 0.008169857 - 1.111347754
191 RY*(2)N8 612 0.004437273 - 0.831682968
192 RY*(3)N8 613 0.002146465 - 0.934864216
193 RY*(4)N8 614 0.001048196 - 1.280351010
194 RY*(5)N8 615 0.000247324 - 2.642723260
195 RY*(6)N8 616 0.000146218 - 1.918645893
196 RY*(7)N8 617 0.000129794 - 1.059948730
197 RY*(8)N8 618 0.000079278 - 2.123383781
198 RY*(9)N8 619 0.000051549 - 1.721647434
199 RY*(10)N8 620 0.000050289 - 1.378032566
200 RY*(11)N8 621 0.000036881 - 1.747307770
201 RY*(12)N8 622 0.000002137 - 3.381112534
202 RY*(13)N8 623 0.000011874 - 3.741916908
203 RY*(14)N8 624 0.000000238 - 4.751775948
204 RY*(15)N8 625 0.000004966 - 1.436197441
205 RY*(16)N8 626 0.000000004 - 4.504556713
206 RY*(17)N8 627 0.000000182 - 3.807251174
207 RY*(18)N8 628 0.000004740 - 4.300387830
208 RY*(19)N8 629 0.000004461 - 1.019375508
209 RY*(20)N8 630 0.000000385 - 4.762692888
210 RY*(21)N8 631 0.000000321 - 34.904257938
211 RY*(22)N8 632 0.000007753 - 5.475342075
212 RY*(1)C9 633 0.002499993 - 1.216833372
213 RY*(2)C9 634 0.001352548 - 0.669597707
214 RY*(3)C9 635 0.000235670 - 0.690046759
215 RY*(4)C9 636 0.000179192 - 0.839818281
216 RY*(5)C9 637 0.000066540 - 1.348578017
217 RY*(6)C9 638 0.000024164 - 1.055358392
218 RY*(7)C9 639 0.000021805 - 2.898034052
219 RY*(8)C9 640 0.000021467 - 1.083302271
220 RY*(9)C9 641 0.000016549 - 0.722363936
221 RY*(10)C9 642 0.000011028 - 1.899092071
222 RY*(11)C9 643 0.000006270 - 0.532574703
223 RY*(12)C9 644 0.000004540 - 2.174967350
224 RY*(13)C9 645 0.000000004 - 3.059856159
225 RY*(14)C9 646 0.000006857 - 2.478829171
226 RY*(15)C9 647 0.000000580 - 2.625473393
227 RY*(16)C9 648 0.000000504 - 2.127771884
228 RY*(17)C9 649 0.000002568 - 2.171805840
229 RY*(18)C9 650 0.000003814 - 2.250164846
230 RY*(19)C9 651 0.000002370 - 2.463941072
231 RY*(20)C9 652 0.000000286 - 22.114819904
232 RY*(21)C9 653 0.000008579 - 3.277163030
233 RY*(22)C9 654 0.000004882 - 2.514725248
234 RY*(1)C10 655 0.002981028 - 0.786546117
235 RY*(2)C10 656 0.000820103 - 0.894042807
236 RY*(3)C10 657 0.000470795 - 1.274711501
237 RY*(4)C10 658 0.000305174 - 1.810270843
238 RY*(5)C10 659 0.000169535 - 1.730477893
239 RY*(6)C10 660 0.000148952 - 0.837765825
240 RY*(7)C10 661 0.000143107 - 0.889013454
241 RY*(8)C10 662 0.000044275 - 1.719032912
242 RY*(9)C10 663 0.000021813 - 0.851691288
243 RY*(10)C10 664 0.000012132 - 1.872385735
244 RY*(11)C10 665 0.000021753 - 1.963619060
245 RY*(12)C10 666 0.000003975 - 2.509750302
246 RY*(13)C10 667 0.000012663 - 0.645050631
247 RY*(14)C10 668 0.000003787 - 2.668322313
248 RY*(15)C10 669 0.000007459 - 0.944751778
249 RY*(16)C10 670 0.000002385 - 3.061621896
250 RY*(17)C10 671 0.000002614 - 2.690801476
251 RY*(18)C10 672 0.000004473 - 3.310083758
252 RY*(19)C10 673 0.000005785 - 2.283347632
253 RY*(20)C10 674 0.000004804 - 3.392730856
254 RY*(21)C10 675 0.000000400 - 21.749965451
255 RY*(22)C10 676 0.000001273 - 3.288391356
256 RY*(1)H11 677 0.000794169 - 0.658400768
257 RY*(2)H11 678 0.000178015 - 2.124440638
258 RY*(3)H11 679 0.000110753 - 2.016323439
259 RY*(4)H11 680 0.000060937 - 2.123826436
260 RY*(5)H11 681 0.000041937 - 2.852215161
261 RY*(1)H12 682 0.000794169 - 0.658400768
262 RY*(2)H12 683 0.000178015 - 2.124440638
263 RY*(3)H12 684 0.000110753 - 2.016323439
264 RY*(4)H12 685 0.000060937 - 2.123826436
265 RY*(5)H12 686 0.000041937 - 2.852215161
266 RY*(1)H13 687 0.000669225 - 0.968641099
267 RY*(2)H13 688 0.000111947 - 2.107999458
268 RY*(3)H13 689 0.000094549 - 1.933073395
269 RY*(4)H13 690 0.000077833 - 2.257962060
270 RY*(5)H13 691 0.000021965 - 2.473083478
271 RY*(1)H14 692 0.000595405 - 1.374010191
272 RY*(2)H14 693 0.000199534 - 1.931961324
273 RY*(3)H14 694 0.000172482 - 1.984718910
274 RY*(4)H14 695 0.000036116 - 2.623227827
275 RY*(5)H14 696 0.000041775 - 2.601227515
276 RY*(1)H15 697 0.000672354 - 1.110193936
277 RY*(2)H15 698 0.000204199 - 1.911475108
278 RY*(3)H15 699 0.000172684 - 2.130993519
279 RY*(4)H15 700 0.000049216 - 2.553854474
280 RY*(5)H15 701 0.000037905 - 2.705508006
281 RY*(1)H16 702 0.000595405 - 1.374010191
282 RY*(2)H16 703 0.000199534 - 1.931961324
283 RY*(3)H16 704 0.000172482 - 1.984718910
284 RY*(4)H16 705 0.000036116 - 2.623227827
285 RY*(5)H16 706 0.000041775 - 2.601227516
286 RY*(1)H17 707 0.000794169 - 0.658400768
287 RY*(2)H17 708 0.000178015 - 2.124440638
288 RY*(3)H17 709 0.000110753 - 2.016323439
289 RY*(4)H17 710 0.000060937 - 2.123826436
290 RY*(5)H17 711 0.000041937 - 2.852215161
291 RY*(1)H18 712 0.000794169 - 0.658400768
292 RY*(2)H18 713 0.000178015 - 2.124440638
293 RY*(3)H18 714 0.000110753 - 2.016323439
294 RY*(4)H18 715 0.000060937 - 2.123826436
295 RY*(5)H18 716 0.000041937 - 2.852215162
296 RY*(1)H19 717 0.000669225 - 0.968641098
297 RY*(2)H19 718 0.000111947 - 2.107999457
298 RY*(3)H19 719 0.000094549 - 1.933073395
299 RY*(4)H19 720 0.000077833 - 2.257962060
300 RY*(5)H19 721 0.000021965 - 2.473083479
301 BD*(1)C1-C2 0.014508091 - 0.404255034
302 BD*(1)C1-H17 0.008973243 - 0.388189857
303 BD*(1)C1-H18 0.008973243 - 0.388189857
304 BD*(1)C1-H19 0.004088691 - 0.392055878
305 BD*(1)C2-C3 0.020719399 - 0.567374896
306 BD*(1)C2-C7 0.033330576 - 0.549550137
307 BD*(2)C2-C7 0.402478196 - 0.015627492
308 BD*(1)C3-C4 0.015476088 - 0.564311710
309 BD*(2)C3-C4 0.336836388 - 0.018827243
310 BD*(1)C3-H16 0.014427225 - 0.422621321
311 BD*(1)C4-C5 0.015476088 - 0.564311710
312 BD*(1)C4-H15 0.013425972 - 0.423163495
313 BD*(1)C5-C6 0.020719399 - 0.567374896
314 BD*(2)C5-C6 0.337353300 - 0.022438768
315 BD*(1)C5-H14 0.014427225 - 0.422621321
316 BD*(1)C6-C7 0.033330576 - 0.549550137
317 BD*(1)C6-C10 0.014508091 - 0.404255034
318 BD*(1)C7-N8 0.045157174 - 0.417631457
319 BD*(1)N8-C9 0.008876792 - 0.856239926
320 BD*(2)N8-C9 0.013386547 - 0.090025987
321 BD*(3)N8-C9 0.056941160 - 0.086812581
322 BD*(1)C10-H11 0.008973243 - 0.388189857
323 BD*(1)C10-H12 0.008973243 - 0.388189857
324 BD*(1)C10-H13 0.004088691 - 0.392055878

Quote

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU