WebMO Job Summary

385218: C9H11ON 2-methylacetanilide, 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 C9H11NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -479.729255591 Hartree
Dipole Moment 3.8919 Debye
Server class (386801)
CPU time 575.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.0684999 0.06899772976
b 0.7648966 0.02551420423
c 0.5623043 0.01875645251

Partial Charges

Atom Symbol Charge
1 C -0.624165  
2 C 0.677186  
3 N -0.340821  
4 C 0.114941  
5 C -0.124015  
6 C -0.162025  
7 C -0.154753  
8 C -0.200716  
9 C 0.428637  
10 C -0.542753  
11 H 0.128775  
12 H 0.132817  
13 H 0.132817  
14 H 0.076391  
15 H 0.081652  
16 H 0.084261  
17 H 0.153318  
18 H 0.149694  
19 H 0.149694  
20 H 0.107732  
21 O -0.476557  
22 H 0.207889  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.09713
2 - 2 - -14.36192
3 - 2 - -10.2857
4 - 2 - -10.2237
5 - 2 - -10.19015
6 - 2 - -10.18555
7 - 2 - -10.18429
8 - 2 - -10.17556
9 - 2 - -10.17213
10 - 2 - -10.17029
11 - 2 - -10.16764
12 - 2 - -1.05138
13 - 2 - -0.95364
14 - 2 - -0.85931
15 - 2 - -0.78524
16 - 2 - -0.76911
17 - 2 - -0.73155
18 - 2 - -0.69984
19 - 2 - -0.6428
20 - 2 - -0.6042
21 - 2 - -0.57619
22 - 2 - -0.54359
23 - 2 - -0.49486
24 - 2 - -0.48684
25 - 2 - -0.46546
26 - 2 - -0.4617
27 - 2 - -0.44156
28 - 2 - -0.43893
29 - 2 - -0.42166
30 - 2 - -0.41673
31 - 2 - -0.41247
32 - 2 - -0.40555
33 - 2 - -0.39737
34 - 2 - -0.36155
35 - 2 - -0.3613
36 - 2 - -0.35146
37 - 2 - -0.3161
38 - 2 - -0.26487
39 - 2 - -0.25449
40 - 2 - -0.2292
41 - 0 - -0.02684
42 - 0 - -0.0146
43 - 0 - -0.01442
44 - 0 - 0.00793
45 - 0 - 0.01686
46 - 0 - 0.02655
47 - 0 - 0.0308
48 - 0 - 0.03843
49 - 0 - 0.03847
50 - 0 - 0.04199
51 - 0 - 0.05458
52 - 0 - 0.05609
53 - 0 - 0.05881
54 - 0 - 0.07085
55 - 0 - 0.07204
56 - 0 - 0.08123
57 - 0 - 0.09084
58 - 0 - 0.09454
59 - 0 - 0.09695
60 - 0 - 0.10721
61 - 0 - 0.10932
62 - 0 - 0.12245
63 - 0 - 0.12515
64 - 0 - 0.13825
65 - 0 - 0.13848
66 - 0 - 0.14458
67 - 0 - 0.15117
68 - 0 - 0.15284
69 - 0 - 0.15378
70 - 0 - 0.16281
71 - 0 - 0.16985
72 - 0 - 0.17829
73 - 0 - 0.17948
74 - 0 - 0.18561
75 - 0 - 0.19108
76 - 0 - 0.19677
77 - 0 - 0.19725
78 - 0 - 0.20569
79 - 0 - 0.20572
80 - 0 - 0.2088
81 - 0 - 0.21745
82 - 0 - 0.22219
83 - 0 - 0.22974
84 - 0 - 0.23303
85 - 0 - 0.24124
86 - 0 - 0.24751
87 - 0 - 0.24821
88 - 0 - 0.25273
89 - 0 - 0.25873
90 - 0 - 0.26368
91 - 0 - 0.26956
92 - 0 - 0.28457
93 - 0 - 0.28683
94 - 0 - 0.29841
95 - 0 - 0.30111
96 - 0 - 0.30485
97 - 0 - 0.3114
98 - 0 - 0.32452
99 - 0 - 0.32892
100 - 0 - 0.33817
101 - 0 - 0.34836
102 - 0 - 0.36264
103 - 0 - 0.37435
104 - 0 - 0.38469
105 - 0 - 0.40262
106 - 0 - 0.41004
107 - 0 - 0.42863
108 - 0 - 0.44252
109 - 0 - 0.46041
110 - 0 - 0.46858
111 - 0 - 0.47789
112 - 0 - 0.4915
113 - 0 - 0.49328
114 - 0 - 0.51139
115 - 0 - 0.52216
116 - 0 - 0.52286
117 - 0 - 0.52691
118 - 0 - 0.53398
119 - 0 - 0.53747
120 - 0 - 0.53912
121 - 0 - 0.54195
122 - 0 - 0.55037
123 - 0 - 0.56863
124 - 0 - 0.57928
125 - 0 - 0.58874
126 - 0 - 0.58903
127 - 0 - 0.61059
128 - 0 - 0.61351
129 - 0 - 0.62387
130 - 0 - 0.62495
131 - 0 - 0.62877
132 - 0 - 0.64275
133 - 0 - 0.64891
134 - 0 - 0.65179
135 - 0 - 0.6619
136 - 0 - 0.67721
137 - 0 - 0.68386
138 - 0 - 0.69949
139 - 0 - 0.70317
140 - 0 - 0.7039
141 - 0 - 0.71152
142 - 0 - 0.71717
143 - 0 - 0.72758
144 - 0 - 0.7458
145 - 0 - 0.7478
146 - 0 - 0.76882
147 - 0 - 0.7747
148 - 0 - 0.78914
149 - 0 - 0.79599
150 - 0 - 0.80627
151 - 0 - 0.80933
152 - 0 - 0.82351
153 - 0 - 0.831
154 - 0 - 0.83336
155 - 0 - 0.85026
156 - 0 - 0.86066
157 - 0 - 0.86351
158 - 0 - 0.87117
159 - 0 - 0.88947
160 - 0 - 0.89796
161 - 0 - 0.91609
162 - 0 - 0.94081
163 - 0 - 0.95579
164 - 0 - 0.97544
165 - 0 - 0.99422
166 - 0 - 1.01208
167 - 0 - 1.03665
168 - 0 - 1.04571
169 - 0 - 1.06816
170 - 0 - 1.07414
171 - 0 - 1.08765
172 - 0 - 1.10647
173 - 0 - 1.11912
174 - 0 - 1.1494
175 - 0 - 1.15835
176 - 0 - 1.16036
177 - 0 - 1.16803
178 - 0 - 1.17658
179 - 0 - 1.18602
180 - 0 - 1.19921
181 - 0 - 1.22415
182 - 0 - 1.2365
183 - 0 - 1.25251
184 - 0 - 1.26556
185 - 0 - 1.27318
186 - 0 - 1.29428
187 - 0 - 1.29457
188 - 0 - 1.31372
189 - 0 - 1.31617
190 - 0 - 1.32047
191 - 0 - 1.34265
192 - 0 - 1.3584
193 - 0 - 1.3688
194 - 0 - 1.38592
195 - 0 - 1.39671
196 - 0 - 1.43138
197 - 0 - 1.44071
198 - 0 - 1.44629
199 - 0 - 1.45533
200 - 0 - 1.47586
201 - 0 - 1.52468
202 - 0 - 1.5376
203 - 0 - 1.5514
204 - 0 - 1.5699
205 - 0 - 1.60119
206 - 0 - 1.60575
207 - 0 - 1.6368
208 - 0 - 1.63818
209 - 0 - 1.65941
210 - 0 - 1.69681
211 - 0 - 1.70478
212 - 0 - 1.73173
213 - 0 - 1.74954
214 - 0 - 1.756
215 - 0 - 1.77345
216 - 0 - 1.79286
217 - 0 - 1.82009
218 - 0 - 1.84909
219 - 0 - 1.8589
220 - 0 - 1.87224
221 - 0 - 1.91622
222 - 0 - 1.93204
223 - 0 - 1.96662
224 - 0 - 1.98081
225 - 0 - 1.99903
226 - 0 - 2.02979
227 - 0 - 2.07368
228 - 0 - 2.11359
229 - 0 - 2.1548
230 - 0 - 2.18371
231 - 0 - 2.19062
232 - 0 - 2.19911
233 - 0 - 2.24325
234 - 0 - 2.26359
235 - 0 - 2.28618
236 - 0 - 2.3001
237 - 0 - 2.30507
238 - 0 - 2.32661
239 - 0 - 2.34369
240 - 0 - 2.35323
241 - 0 - 2.36659
242 - 0 - 2.37652
243 - 0 - 2.40976
244 - 0 - 2.4763
245 - 0 - 2.53282
246 - 0 - 2.57539
247 - 0 - 2.62476
248 - 0 - 2.64136
249 - 0 - 2.65013
250 - 0 - 2.65468
251 - 0 - 2.65741
252 - 0 - 2.66836
253 - 0 - 2.69562
254 - 0 - 2.70552
255 - 0 - 2.74546
256 - 0 - 2.76323
257 - 0 - 2.77927
258 - 0 - 2.79805
259 - 0 - 2.81633
260 - 0 - 2.8244
261 - 0 - 2.84798
262 - 0 - 2.85011
263 - 0 - 2.87539
264 - 0 - 2.90277
265 - 0 - 2.9093
266 - 0 - 2.91683
267 - 0 - 2.95173
268 - 0 - 3.00844
269 - 0 - 3.0684
270 - 0 - 3.10522
271 - 0 - 3.12061
272 - 0 - 3.13679
273 - 0 - 3.14538
274 - 0 - 3.15905
275 - 0 - 3.17667
276 - 0 - 3.19175
277 - 0 - 3.22479
278 - 0 - 3.23413
279 - 0 - 3.2563
280 - 0 - 3.27317
281 - 0 - 3.28096
282 - 0 - 3.28617
283 - 0 - 3.29169
284 - 0 - 3.31117
285 - 0 - 3.33788
286 - 0 - 3.34964
287 - 0 - 3.35747
288 - 0 - 3.37541
289 - 0 - 3.41174
290 - 0 - 3.44328
291 - 0 - 3.46338
292 - 0 - 3.46773
293 - 0 - 3.47237
294 - 0 - 3.49478
295 - 0 - 3.49896
296 - 0 - 3.50866
297 - 0 - 3.51368
298 - 0 - 3.52579
299 - 0 - 3.53821
300 - 0 - 3.59341
301 - 0 - 3.60199
302 - 0 - 3.6025
303 - 0 - 3.62595
304 - 0 - 3.63878
305 - 0 - 3.64338
306 - 0 - 3.65777
307 - 0 - 3.68062
308 - 0 - 3.73024
309 - 0 - 3.73401
310 - 0 - 3.74704
311 - 0 - 3.78286
312 - 0 - 3.80462
313 - 0 - 3.80614
314 - 0 - 3.8377
315 - 0 - 3.88293
316 - 0 - 3.90775
317 - 0 - 3.91729
318 - 0 - 3.93779
319 - 0 - 3.95838
320 - 0 - 3.97401
321 - 0 - 3.99571
322 - 0 - 4.06478
323 - 0 - 4.07388
324 - 0 - 4.19259
325 - 0 - 4.19613
326 - 0 - 4.20033
327 - 0 - 4.21693
328 - 0 - 4.27838
329 - 0 - 4.35976
330 - 0 - 4.36324
331 - 0 - 4.41922
332 - 0 - 4.59824
333 - 0 - 4.64272
334 - 0 - 4.80076
335 - 0 - 4.86762
336 - 0 - 4.97978
337 - 0 - 5.05869
338 - 0 - 5.08355
339 - 0 - 5.09113
340 - 0 - 5.13377
341 - 0 - 5.31192
342 - 0 - 5.34393
343 - 0 - 5.43715
344 - 0 - 5.57751
345 - 0 - 5.74821
346 - 0 - 6.13915
347 - 0 - 6.83401
348 - 0 - 6.92586
349 - 0 - 7.0694
350 - 0 - 7.25239
351 - 0 - 7.30905
352 - 0 - 23.68581
353 - 0 - 23.92796
354 - 0 - 23.96754
355 - 0 - 24.02471
356 - 0 - 24.08868
357 - 0 - 24.10684
358 - 0 - 24.1401
359 - 0 - 24.19208
360 - 0 - 24.24521
361 - 0 - 35.71252
362 - 0 - 50.05838
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.65441  
2 C 0.68813  
3 N -0.61220  
4 C 0.15343  
5 C -0.22308  
6 C -0.18916  
7 C -0.21487  
8 C -0.19242  
9 C -0.06228  
10 C -0.60149  
11 H 0.21868  
12 H 0.20493  
13 H 0.20493  
14 H 0.20097  
15 H 0.20501  
16 H 0.20586  
17 H 0.24883  
18 H 0.23012  
19 H 0.23012  
20 H 0.19190  
21 O -0.62902  
22 H 0.39602  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999294273 - -10.045465790
2 C1 Val(2S) 1.115959744 - -0.279311693
3 C1 Ryd(4S) 0.000411969 - 1.081060408
4 C1 Ryd(3S) 0.000184784 - 0.678806053
5 C1 Ryd(5S) 0.000002153 - 23.319713424
6 C1 Val(2p) 1.166688516 - -0.109997347
7 C1 Ryd(3p) 0.002054895 - 0.645797616
8 C1 Ryd(4p) 0.000075422 - 0.668808764
9 C1 Ryd(5p) 0.000019849 - 2.739708284
10 C1 Val(2p) 1.132051570 - -0.121847981
11 C1 Ryd(4p) 0.001438108 - 0.622652329
12 C1 Ryd(3p) 0.000197538 - 0.579553096
13 C1 Ryd(5p) 0.000072969 - 2.590848020
14 C1 Val(2p) 1.228803392 - -0.122078122
15 C1 Ryd(3p) 0.001026875 - 0.549138832
16 C1 Ryd(4p) 0.000091989 - 0.551758192
17 C1 Ryd(5p) 0.000021484 - 2.720346792
18 C1 Ryd(3d) 0.001145119 - 1.717084544
19 C1 Ryd(4d) 0.000071940 - 3.053303538
20 C1 Ryd(3d) 0.000815519 - 1.403717443
21 C1 Ryd(4d) 0.000082454 - 2.832475044
22 C1 Ryd(3d) 0.001002423 - 1.571991156
23 C1 Ryd(4d) 0.000068438 - 2.999877081
24 C1 Ryd(3d) 0.001314039 - 1.735194586
25 C1 Ryd(4d) 0.000105505 - 3.125775690
26 C1 Ryd(3d) 0.001368284 - 1.674360632
27 C1 Ryd(4d) 0.000039562 - 3.109830206
28 C2 Cor(1S) 1.999437917 - -10.162944363
29 C2 Val(2S) 0.778220192 - -0.131559725
30 C2 Ryd(3S) 0.003907868 - 0.793396743
31 C2 Ryd(4S) 0.000141321 - 2.092086992
32 C2 Ryd(5S) 0.000037479 - 21.172065794
33 C2 Val(2p) 0.802614313 - -0.010838052
34 C2 Ryd(4p) 0.016326018 - 1.148917884
35 C2 Ryd(3p) 0.000239172 - 0.468660728
36 C2 Ryd(5p) 0.000177151 - 2.668252443
37 C2 Val(2p) 0.911090200 - -0.045939273
38 C2 Ryd(4p) 0.005156691 - 1.343270685
39 C2 Ryd(3p) 0.000376513 - 0.480902846
40 C2 Ryd(5p) 0.000194507 - 2.463678243
41 C2 Val(2p) 0.785410088 - -0.122342054
42 C2 Ryd(4p) 0.001355329 - 0.758806621
43 C2 Ryd(3p) 0.000535338 - 0.339233766
44 C2 Ryd(5p) 0.000270535 - 2.523785798
45 C2 Ryd(4d) 0.002292516 - 3.455491880
46 C2 Ryd(3d) 0.000053706 - 3.174593604
47 C2 Ryd(4d) 0.001578403 - 2.862899469
48 C2 Ryd(3d) 0.000042694 - 2.472151012
49 C2 Ryd(4d) 0.000836356 - 2.628883885
50 C2 Ryd(3d) 0.000081658 - 2.444628966
51 C2 Ryd(4d) 0.001093886 - 3.457691352
52 C2 Ryd(3d) 0.000043355 - 3.227339779
53 C2 Ryd(4d) 0.000257597 - 2.868442772
54 C2 Ryd(3d) 0.000099125 - 2.769037702
55 N3 Cor(1S) 1.999257631 - -14.188541048
56 N3 Val(2S) 1.246077666 - -0.543292098
57 N3 Ryd(4S) 0.000772648 - 1.609410909
58 N3 Ryd(3S) 0.000052980 - 1.137953934
59 N3 Ryd(5S) 0.000001951 - 35.221985095
60 N3 Val(2p) 1.375073236 - -0.255981809
61 N3 Ryd(4p) 0.004312626 - 1.054354501
62 N3 Ryd(3p) 0.000937842 - 0.754654559
63 N3 Ryd(5p) 0.000023435 - 4.549066419
64 N3 Val(2p) 1.306644893 - -0.258760039
65 N3 Ryd(4p) 0.001744907 - 1.179540198
66 N3 Ryd(3p) 0.000491148 - 0.857692565
67 N3 Ryd(5p) 0.000085142 - 4.450290781
68 N3 Val(2p) 1.665829973 - -0.271934376
69 N3 Ryd(3p) 0.003465970 - 0.482222927
70 N3 Ryd(4p) 0.000677621 - 0.546832227
71 N3 Ryd(5p) 0.000003541 - 3.849029582
72 N3 Ryd(3d) 0.001585755 - 1.991272685
73 N3 Ryd(4d) 0.000111613 - 5.156280341
74 N3 Ryd(3d) 0.000324724 - 1.252406598
75 N3 Ryd(4d) 0.000024398 - 4.646218889
76 N3 Ryd(3d) 0.000722287 - 1.398705069
77 N3 Ryd(4d) 0.000103942 - 4.812649956
78 N3 Ryd(3d) 0.001696341 - 1.909995100
79 N3 Ryd(4d) 0.000252857 - 5.164293333
80 N3 Ryd(3d) 0.001901173 - 1.622894266
81 N3 Ryd(4d) 0.000023443 - 4.919479494
82 C4 Cor(1S) 1.998881914 - -10.079701618
83 C4 Val(2S) 0.829513737 - -0.124422503
84 C4 Ryd(3S) 0.000768067 - 1.263649388
85 C4 Ryd(4S) 0.000110071 - 3.276613525
86 C4 Ryd(5S) 0.000009531 - 18.606484507
87 C4 Val(2p) 1.102501626 - -0.068092854
88 C4 Ryd(4p) 0.005747207 - 1.389773966
89 C4 Ryd(3p) 0.000181174 - 0.659856152
90 C4 Ryd(5p) 0.000160654 - 3.278583454
91 C4 Val(2p) 0.878640995 - -0.032503777
92 C4 Ryd(4p) 0.006107527 - 1.152820573
93 C4 Ryd(3p) 0.000151004 - 0.749970542
94 C4 Ryd(5p) 0.000104041 - 3.426058999
95 C4 Val(2p) 1.016464366 - -0.118248385
96 C4 Ryd(4p) 0.001112245 - 0.597349119
97 C4 Ryd(3p) 0.000719014 - 0.486020948
98 C4 Ryd(5p) 0.000008044 - 2.760807949
99 C4 Ryd(3d) 0.000564462 - 2.823890025
100 C4 Ryd(4d) 0.000781513 - 3.469050311
101 C4 Ryd(4d) 0.000462360 - 2.355748059
102 C4 Ryd(3d) 0.000077840 - 2.212215124
103 C4 Ryd(4d) 0.000767113 - 2.397553589
104 C4 Ryd(3d) 0.000126662 - 2.187169832
105 C4 Ryd(3d) 0.000826966 - 2.720484932
106 C4 Ryd(4d) 0.000796443 - 3.342544191
107 C4 Ryd(3d) 0.000601632 - 2.679105494
108 C4 Ryd(4d) 0.000385005 - 2.739555016
109 C5 Cor(1S) 1.999048176 - -10.018389550
110 C5 Val(2S) 0.944626646 - -0.153393878
111 C5 Ryd(4S) 0.001659166 - 1.178808881
112 C5 Ryd(3S) 0.000069475 - 1.085348198
113 C5 Ryd(5S) 0.000014723 - 21.405550490
114 C5 Val(2p) 1.121383393 - -0.045142933
115 C5 Ryd(4p) 0.004994603 - 1.056854017
116 C5 Ryd(3p) 0.000397822 - 0.581271041
117 C5 Ryd(5p) 0.000154657 - 3.339812577
118 C5 Val(2p) 1.135083352 - -0.050304128
119 C5 Ryd(4p) 0.004502943 - 1.253330102
120 C5 Ryd(3p) 0.000314215 - 0.686507172
121 C5 Ryd(5p) 0.000137655 - 3.388726819
122 C5 Val(2p) 1.003568190 - -0.102831877
123 C5 Ryd(4p) 0.001333570 - 0.540481122
124 C5 Ryd(3p) 0.000697687 - 0.380503989
125 C5 Ryd(5p) 0.000017953 - 2.781807500
126 C5 Ryd(3d) 0.000797257 - 2.224970364
127 C5 Ryd(4d) 0.000755607 - 3.665119111
128 C5 Ryd(3d) 0.000419979 - 1.433132222
129 C5 Ryd(4d) 0.000046404 - 3.021174321
130 C5 Ryd(3d) 0.000268522 - 1.418973284
131 C5 Ryd(4d) 0.000111750 - 3.000064231
132 C5 Ryd(3d) 0.000934602 - 2.176096029
133 C5 Ryd(4d) 0.000244994 - 3.578983063
134 C5 Ryd(3d) 0.001444452 - 1.915020397
135 C5 Ryd(4d) 0.000056604 - 3.334602077
136 C6 Cor(1S) 1.999157607 - -10.024706438
137 C6 Val(2S) 0.946653346 - -0.158643404
138 C6 Ryd(3S) 0.001032055 - 1.534023726
139 C6 Ryd(4S) 0.000124863 - 1.936043047
140 C6 Ryd(5S) 0.000008883 - 20.006800848
141 C6 Val(2p) 1.162114569 - -0.048939437
142 C6 Ryd(4p) 0.006528206 - 1.104671965
143 C6 Ryd(3p) 0.000259358 - 0.377628392
144 C6 Ryd(5p) 0.000060105 - 3.482542441
145 C6 Val(2p) 1.067552079 - -0.041359317
146 C6 Ryd(4p) 0.004572534 - 0.866669211
147 C6 Ryd(3p) 0.000440420 - 0.534672300
148 C6 Ryd(5p) 0.000179217 - 3.408944723
149 C6 Val(2p) 0.994244130 - -0.104394893
150 C6 Ryd(4p) 0.000970097 - 0.525185716
151 C6 Ryd(3p) 0.000304359 - 0.324830186
152 C6 Ryd(5p) 0.000024177 - 2.764902275
153 C6 Ryd(3d) 0.000781598 - 2.167498794
154 C6 Ryd(4d) 0.000486522 - 3.538109331
155 C6 Ryd(3d) 0.000315413 - 1.392379417
156 C6 Ryd(4d) 0.000064096 - 2.917175195
157 C6 Ryd(3d) 0.000243972 - 1.487828844
158 C6 Ryd(4d) 0.000129436 - 3.016406433
159 C6 Ryd(3d) 0.000741122 - 2.306313848
160 C6 Ryd(4d) 0.000747300 - 3.582184229
161 C6 Ryd(3d) 0.001341625 - 1.905508212
162 C6 Ryd(4d) 0.000080700 - 3.261724567
163 C7 Cor(1S) 1.999139462 - -10.022551214
164 C7 Val(2S) 0.945003974 - -0.157822332
165 C7 Ryd(3S) 0.001318536 - 1.140362847
166 C7 Ryd(4S) 0.000102876 - 1.260690749
167 C7 Ryd(5S) 0.000006467 - 21.084040079
168 C7 Val(2p) 1.065821152 - -0.044860621
169 C7 Ryd(4p) 0.004873606 - 0.809995814
170 C7 Ryd(3p) 0.000405396 - 0.582201149
171 C7 Ryd(5p) 0.000202113 - 3.349908243
172 C7 Val(2p) 1.168267892 - -0.051346573
173 C7 Ryd(4p) 0.006932974 - 1.118964014
174 C7 Ryd(3p) 0.000276964 - 0.458485536
175 C7 Ryd(5p) 0.000062371 - 3.398892080
176 C7 Val(2p) 1.015796839 - -0.105415562
177 C7 Ryd(4p) 0.001448101 - 0.508928883
178 C7 Ryd(3p) 0.000344048 - 0.327111007
179 C7 Ryd(5p) 0.000022464 - 2.760683602
180 C7 Ryd(3d) 0.000779945 - 2.121200113
181 C7 Ryd(4d) 0.000446806 - 3.513836291
182 C7 Ryd(3d) 0.000166777 - 1.493682463
183 C7 Ryd(4d) 0.000152377 - 3.003239451
184 C7 Ryd(3d) 0.000321599 - 1.397273106
185 C7 Ryd(4d) 0.000055692 - 2.909437484
186 C7 Ryd(3d) 0.000678989 - 2.283329175
187 C7 Ryd(4d) 0.000777168 - 3.567110360
188 C7 Ryd(3d) 0.001379162 - 1.886518255
189 C7 Ryd(4d) 0.000091223 - 3.237807126
190 C8 Cor(1S) 1.999050456 - -10.024793841
191 C8 Val(2S) 0.935017323 - -0.153353213
192 C8 Ryd(4S) 0.001188076 - 1.428785982
193 C8 Ryd(3S) 0.000088485 - 0.685576866
194 C8 Ryd(5S) 0.000010490 - 21.301383900
195 C8 Val(2p) 1.127087237 - -0.054331924
196 C8 Ryd(4p) 0.005963488 - 1.090944159
197 C8 Ryd(3p) 0.000356950 - 0.472290512
198 C8 Ryd(5p) 0.000121263 - 3.554897821
199 C8 Val(2p) 1.103969600 - -0.049823969
200 C8 Ryd(4p) 0.004606672 - 0.975548213
201 C8 Ryd(3p) 0.000416450 - 0.500339403
202 C8 Ryd(5p) 0.000128931 - 3.388483447
203 C8 Val(2p) 1.007815102 - -0.109480166
204 C8 Ryd(4p) 0.001019861 - 0.512779821
205 C8 Ryd(3p) 0.000497978 - 0.305966441
206 C8 Ryd(5p) 0.000017131 - 2.818740172
207 C8 Ryd(3d) 0.000753778 - 2.238896816
208 C8 Ryd(4d) 0.000903030 - 3.684377057
209 C8 Ryd(3d) 0.000236155 - 1.367300701
210 C8 Ryd(4d) 0.000129071 - 3.018159791
211 C8 Ryd(3d) 0.000419907 - 1.394999565
212 C8 Ryd(4d) 0.000073825 - 3.056711432
213 C8 Ryd(3d) 0.000835773 - 2.068854625
214 C8 Ryd(4d) 0.000298837 - 3.590956042
215 C8 Ryd(3d) 0.001362644 - 1.861848457
216 C8 Ryd(4d) 0.000054801 - 3.357451939
217 C9 Cor(1S) 1.998972069 - -10.042808119
218 C9 Val(2S) 0.877448705 - -0.141961720
219 C9 Ryd(4S) 0.000565165 - 1.044762318
220 C9 Ryd(3S) 0.000108778 - 0.771102709
221 C9 Ryd(5S) 0.000015486 - 21.886367690
222 C9 Val(2p) 1.050758172 - -0.064781013
223 C9 Ryd(4p) 0.005257261 - 1.272328818
224 C9 Ryd(3p) 0.000334019 - 0.622640482
225 C9 Ryd(5p) 0.000123841 - 3.571039832
226 C9 Val(2p) 1.087088987 - -0.060993942
227 C9 Ryd(4p) 0.003457881 - 1.159323672
228 C9 Ryd(3p) 0.000263368 - 0.622474800
229 C9 Ryd(5p) 0.000160602 - 3.692642792
230 C9 Val(2p) 1.030582985 - -0.109578064
231 C9 Ryd(4p) 0.001422242 - 0.586959379
232 C9 Ryd(3p) 0.000514857 - 0.423358249
233 C9 Ryd(5p) 0.000054638 - 2.765474695
234 C9 Ryd(3d) 0.000806313 - 1.955880823
235 C9 Ryd(4d) 0.000809726 - 3.769942903
236 C9 Ryd(3d) 0.000321793 - 1.286999988
237 C9 Ryd(4d) 0.000264044 - 3.325440360
238 C9 Ryd(3d) 0.000272243 - 1.300318375
239 C9 Ryd(4d) 0.000195335 - 3.322103445
240 C9 Ryd(3d) 0.000565725 - 2.108856446
241 C9 Ryd(4d) 0.000722932 - 3.773119823
242 C9 Ryd(3d) 0.001141823 - 1.945527849
243 C9 Ryd(4d) 0.000048187 - 3.507498469
244 C10 Cor(1S) 1.999298841 - -10.041075123
245 C10 Val(2S) 1.077265699 - -0.260000392
246 C10 Ryd(3S) 0.000624775 - 0.920459642
247 C10 Ryd(4S) 0.000079790 - 1.024977806
248 C10 Ryd(5S) 0.000003612 - 22.864825398
249 C10 Val(2p) 1.095517430 - -0.106064097
250 C10 Ryd(4p) 0.001502900 - 0.581452906
251 C10 Ryd(3p) 0.000298622 - 0.351954871
252 C10 Ryd(5p) 0.000092500 - 3.188309097
253 C10 Val(2p) 1.217446654 - -0.115879809
254 C10 Ryd(4p) 0.003344441 - 0.669212479
255 C10 Ryd(3p) 0.000064989 - 0.412124063
256 C10 Ryd(5p) 0.000028594 - 3.278447022
257 C10 Val(2p) 1.200087686 - -0.113109911
258 C10 Ryd(4p) 0.000343338 - 0.527045280
259 C10 Ryd(3p) 0.000105030 - 0.290512678
260 C10 Ryd(5p) 0.000044843 - 3.068776681
261 C10 Ryd(3d) 0.000775956 - 1.837614660
262 C10 Ryd(4d) 0.000177297 - 3.113677385
263 C10 Ryd(3d) 0.000409569 - 1.569316799
264 C10 Ryd(4d) 0.000033526 - 2.703358924
265 C10 Ryd(3d) 0.001596453 - 1.758309298
266 C10 Ryd(4d) 0.000052628 - 2.980111192
267 C10 Ryd(3d) 0.000993887 - 1.854052635
268 C10 Ryd(4d) 0.000031688 - 3.153347717
269 C10 Ryd(3d) 0.001189301 - 1.816526634
270 C10 Ryd(4d) 0.000083416 - 3.083199705
271 H11 Val(1S) 0.780079100 - 0.028194775
272 H11 Ryd(2S) 0.000706831 - 0.921573117
273 H11 Ryd(3S) 0.000081429 - 1.862724335
274 H11 Ryd(2p) 0.000170277 - 2.486924281
275 H11 Ryd(2p) 0.000176685 - 2.552632396
276 H11 Ryd(2p) 0.000106939 - 1.926045240
277 H12 Val(1S) 0.793377287 - 0.011612393
278 H12 Ryd(2S) 0.001093554 - 0.664733178
279 H12 Ryd(3S) 0.000153397 - 2.167015067
280 H12 Ryd(2p) 0.000120593 - 2.174430100
281 H12 Ryd(2p) 0.000123468 - 2.226907700
282 H12 Ryd(2p) 0.000197889 - 2.529078552
283 H13 Val(1S) 0.793377287 - 0.011612393
284 H13 Ryd(2S) 0.001093554 - 0.664733178
285 H13 Ryd(3S) 0.000153397 - 2.167015067
286 H13 Ryd(2p) 0.000120593 - 2.174430100
287 H13 Ryd(2p) 0.000123468 - 2.226907700
288 H13 Ryd(2p) 0.000197889 - 2.529078552
289 H14 Val(1S) 0.797585959 - 0.044136886
290 H14 Ryd(2S) 0.000650412 - 1.286662053
291 H14 Ryd(3S) 0.000142521 - 1.794533616
292 H14 Ryd(2p) 0.000247594 - 2.761103480
293 H14 Ryd(2p) 0.000210619 - 2.762428943
294 H14 Ryd(2p) 0.000194616 - 1.938250660
295 H15 Val(1S) 0.793559834 - 0.050504277
296 H15 Ryd(2S) 0.000605421 - 1.063896054
297 H15 Ryd(3S) 0.000154925 - 1.992139159
298 H15 Ryd(2p) 0.000063867 - 2.579325403
299 H15 Ryd(2p) 0.000389460 - 2.893328960
300 H15 Ryd(2p) 0.000212851 - 1.927306551
301 H16 Val(1S) 0.792847172 - 0.054004095
302 H16 Ryd(2S) 0.000494571 - 1.108746157
303 H16 Ryd(3S) 0.000153643 - 2.020282221
304 H16 Ryd(2p) 0.000372006 - 2.878905901
305 H16 Ryd(2p) 0.000070099 - 2.610576312
306 H16 Ryd(2p) 0.000200696 - 1.923214301
307 H17 Val(1S) 0.749384606 - 0.087357057
308 H17 Ryd(2S) 0.000997171 - 1.502913370
309 H17 Ryd(3S) 0.000149849 - 1.550603037
310 H17 Ryd(2p) 0.000189621 - 2.851984570
311 H17 Ryd(2p) 0.000265434 - 2.807458592
312 H17 Ryd(2p) 0.000179934 - 1.988747448
313 H18 Val(1S) 0.768534608 - 0.023337530
314 H18 Ryd(2S) 0.000751106 - 0.704074192
315 H18 Ryd(3S) 0.000109409 - 2.030711298
316 H18 Ryd(2p) 0.000127042 - 2.005167450
317 H18 Ryd(2p) 0.000166663 - 2.219496643
318 H18 Ryd(2p) 0.000191074 - 2.481521262
319 H19 Val(1S) 0.768534608 - 0.023337530
320 H19 Ryd(2S) 0.000751106 - 0.704074192
321 H19 Ryd(3S) 0.000109409 - 2.030711298
322 H19 Ryd(2p) 0.000127042 - 2.005167450
323 H19 Ryd(2p) 0.000166663 - 2.219496643
324 H19 Ryd(2p) 0.000191074 - 2.481521262
325 H20 Val(1S) 0.806724502 - 0.003211392
326 H20 Ryd(2S) 0.000804913 - 0.665670775
327 H20 Ryd(3S) 0.000106130 - 2.081015515
328 H20 Ryd(2p) 0.000268582 - 2.809073744
329 H20 Ryd(2p) 0.000092473 - 2.028192630
330 H20 Ryd(2p) 0.000107443 - 1.881650513
331 O21 Cor(1S) 1.999741490 - -18.831349019
332 O21 Val(2S) 1.696250776 - -0.877172958
333 O21 Ryd(4S) 0.000582748 - 1.681297667
334 O21 Ryd(3S) 0.000132188 - 1.376170984
335 O21 Ryd(5S) 0.000000384 - 49.492574244
336 O21 Val(2p) 1.567546776 - -0.291934461
337 O21 Ryd(3p) 0.000658850 - 0.674295647
338 O21 Ryd(4p) 0.000112082 - 1.133936312
339 O21 Ryd(5p) 0.000078689 - 5.631783681
340 O21 Val(2p) 1.860077517 - -0.252274875
341 O21 Ryd(3p) 0.002940956 - 0.841483218
342 O21 Ryd(4p) 0.000202724 - 1.093574243
343 O21 Ryd(5p) 0.000006921 - 5.164382810
344 O21 Val(2p) 1.478643882 - -0.242822165
345 O21 Ryd(3p) 0.001875391 - 0.546918065
346 O21 Ryd(4p) 0.000204642 - 0.937485836
347 O21 Ryd(5p) 0.000005560 - 5.001991178
348 O21 Ryd(3d) 0.005752599 - 1.837480368
349 O21 Ryd(4d) 0.000085331 - 7.013142359
350 O21 Ryd(3d) 0.005435570 - 1.628153766
351 O21 Ryd(4d) 0.000039738 - 6.893179140
352 O21 Ryd(3d) 0.000125747 - 1.512250537
353 O21 Ryd(4d) 0.000007552 - 6.756897089
354 O21 Ryd(3d) 0.006300674 - 2.062330630
355 O21 Ryd(4d) 0.000024912 - 7.026253560
356 O21 Ryd(3d) 0.002180619 - 1.748199873
357 O21 Ryd(4d) 0.000007211 - 6.893274436
358 H22 Val(1S) 0.602090803 - 0.067173487
359 H22 Ryd(3S) 0.000591103 - 1.814464143
360 H22 Ryd(2S) 0.000049939 - 1.564400614
361 H22 Ryd(2p) 0.000370364 - 2.951973491
362 H22 Ryd(2p) 0.000171672 - 2.588317543
363 H22 Ryd(2p) 0.000703401 - 1.914049965

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.60%)p2.62(72.25%)d0.01(0.15%) 1.034042112 - -0.141566129
2 BD(1)C2(C1) 2s(35.65%)p1.80(64.31%)d0.00(0.04%) 1.005358135 - -0.140470964
3 BD(1)C1(H18) 1s(23.85%)p3.19(76.06%)d0.00(0.09%) 1.213667063 - -0.159382416
4 BD(1)H18(C1) 18s(99.98%)p0.00(0.02%) 0.768715208 - 0.024718308
5 BD(1)C1(H19) 1s(23.85%)p3.19(76.06%)d0.00(0.09%) 1.213667063 - -0.159382416
6 BD(1)H19(C1) 19s(99.98%)p0.00(0.02%) 0.768715208 - 0.024718308
7 BD(1)C1(H20) 1s(24.68%)p3.05(75.23%)d0.00(0.09%) 1.188224171 - -0.158394418
8 BD(1)H20(C1) 20s(99.97%)p0.00(0.03%) 0.806933556 - 0.004941243
9 BD(1)C2(N3) 2s(31.22%)p2.20(68.68%)d0.00(0.10%) 0.779030253 - -0.035990729
10 BD(1)N3(C2) 3s(36.64%)p1.73(63.23%)d0.00(0.13%) 1.291034318 - -0.358214945
11 BD(1)C2(O21) 2s(33.14%)p2.01(66.77%)d0.00(0.10%) 0.712778344 - 0.017807449
12 BD(1)O21(C2) 21s(41.19%)p1.42(58.31%)d0.01(0.51%) 1.295241862 - -0.477201916
13 BD(2)C2(O21) 2s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.785659788 - -0.121607710
14 BD(2)O21(C2) 21s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.484110509 - -0.244984644
15 BD(1)N3(C4) 3s(37.00%)p1.70(62.91%)d0.00(0.09%) 1.245977258 - -0.342380870
16 BD(1)C4(N3) 4s(26.29%)p2.80(73.63%)d0.00(0.08%) 0.772435689 - -0.054030383
17 BD(1)N3(H22) 3s(26.20%)p2.81(73.70%)d0.00(0.10%) 1.395505204 - -0.348987304
18 BD(1)H22(N3) 22s(99.95%)p0.00(0.05%) 0.602403356 - 0.072966393
19 BD(1)C4(C5) 4s(37.35%)p1.68(62.59%)d0.00(0.05%) 1.031253331 - -0.086809357
20 BD(1)C5(C4) 5s(33.92%)p1.94(65.94%)d0.00(0.13%) 0.962325975 - -0.047475137
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.016697015 - -0.118667876
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.004621985 - -0.103365951
23 BD(1)C4(C9) 4s(36.19%)p1.76(63.76%)d0.00(0.05%) 1.010167585 - -0.072120223
24 BD(1)C9(C4) 9s(33.45%)p1.99(66.46%)d0.00(0.09%) 0.987297905 - -0.066980365
25 BD(1)C5(C6) 5s(36.16%)p1.76(63.74%)d0.00(0.10%) 1.003374804 - -0.054875723
26 BD(1)C6(C5) 6s(35.59%)p1.81(64.29%)d0.00(0.11%) 0.987635849 - -0.051294444
27 BD(1)C5(H17) 5s(29.79%)p2.35(70.16%)d0.00(0.05%) 1.241814086 - -0.127000533
28 BD(1)H17(C5) 17s(99.96%)p0.00(0.04%) 0.749719556 - 0.090463685
29 BD(1)C6(C7) 6s(35.94%)p1.78(63.95%)d0.00(0.11%) 0.996202585 - -0.055493261
30 BD(1)C7(C6) 7s(35.75%)p1.79(64.13%)d0.00(0.11%) 0.998904283 - -0.056022386
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995066663 - -0.104944498
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.016788365 - -0.106413997
33 BD(1)C6(H16) 6s(28.33%)p2.53(71.62%)d0.00(0.04%) 1.199760130 - -0.123761099
34 BD(1)H16(C6) 16s(99.96%)p0.00(0.04%) 0.793193758 - 0.056028357
35 BD(1)C7(C8) 7s(35.51%)p1.81(64.37%)d0.00(0.12%) 0.988328716 - -0.052863557
36 BD(1)C8(C7) 8s(36.08%)p1.77(63.81%)d0.00(0.11%) 1.004441449 - -0.063231912
37 BD(1)C7(H15) 7s(28.61%)p2.49(71.35%)d0.00(0.04%) 1.199653052 - -0.126642358
38 BD(1)H15(C7) 15s(99.96%)p0.00(0.04%) 0.793915551 - 0.052590531
39 BD(1)C8(C9) 8s(35.84%)p1.79(64.05%)d0.00(0.11%) 0.972957688 - -0.048145022
40 BD(1)C9(C8) 9s(35.49%)p1.82(64.44%)d0.00(0.07%) 1.019026921 - -0.069119605
41 BD(2)C8(C9) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.008763475 - -0.110151759
42 BD(2)C9(C8) 9s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.031208283 - -0.108888065
43 BD(1)C8(H14) 8s(27.95%)p2.58(72.01%)d0.00(0.04%) 1.195129819 - -0.128389389
44 BD(1)H14(C8) 14s(99.96%)p0.00(0.04%) 0.797943523 - 0.046549542
45 BD(1)C9(C10) 9s(30.91%)p2.23(69.04%)d0.00(0.05%) 1.011880830 - -0.122876956
46 BD(1)C10(C9) 10s(30.48%)p2.28(69.42%)d0.00(0.10%) 0.986741080 - -0.114345214
47 BD(1)C10(H11) 10s(23.64%)p3.23(76.29%)d0.00(0.07%) 1.213180939 - -0.152057902
48 BD(1)H11(C10) 11s(99.97%)p0.00(0.03%) 0.780285272 - 0.029811720
49 BD(1)C10(H12) 10s(22.93%)p3.36(76.97%)d0.00(0.10%) 1.198430053 - -0.157491737
50 BD(1)H12(C10) 12s(99.98%)p0.00(0.02%) 0.793564746 - 0.013491852
51 BD(1)C10(H13) 10s(22.93%)p3.36(76.97%)d0.00(0.10%) 1.198430053 - -0.157491737
52 BD(1)H13(C10) 13s(99.98%)p0.00(0.02%) 0.793564746 - 0.013491852
53 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999290318 - -10.045439288
54 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999437183 - -10.162969272
55 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999256067 - -14.189133956
56 CR(1)C4 s(100.00%) 1.998883822 - -10.079876601
57 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999049556 - -10.018650425
58 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999160333 - -10.024933185
59 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999142478 - -10.022787879
60 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999053509 - -10.025082780
61 CR(1)C9 s(100.00%)p0.00(0.00%) 1.998973385 - -10.042901891
62 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999296678 - -10.040985193
63 CR(1)O21 s(100.00%)p0.00(0.00%) 1.999739897 - -18.832646414
64 LP(1)N3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.666691571 - -0.272266487
65 LP(1)O21 s(58.76%)p0.70(41.14%)d0.00(0.10%) 1.977773794 - -0.686078246
66 LP(2)O21 s(0.01%)p1.00(99.69%)d0.00(0.30%) 1.866193479 - -0.255979442
67 RY*(1)C1 s(2.21%)p42.75(94.34%)d1.56(3.45%) 0.002263606 - 0.751192264
68 RY*(2)C1 s(0.00%)p1.00(75.23%)d0.33(24.77%) 0.001225726 - 0.536991945
69 RY*(3)C1 s(26.15%)p2.17(56.74%)d0.65(17.11%) 0.001209247 - 0.878482282
70 RY*(4)C1 s(0.00%)p1.00(11.20%)d7.93(88.80%) 0.000243002 - 1.490090756
71 RY*(5)C1 s(8.17%)p2.65(21.64%)d8.59(70.19%) 0.000227365 - 1.106508699
72 RY*(6)C1 s(14.06%)p4.21(59.23%)d1.90(26.70%) 0.000133263 - 2.171745739
73 RY*(7)C1 s(18.66%)p1.78(33.15%)d2.58(48.19%) 0.000081731 - 1.633242498
74 RY*(8)C1 s(0.00%)p1.00(63.10%)d0.58(36.90%) 0.000044157 - 0.487603531
75 RY*(9)C1 s(1.86%)p41.79(77.65%)d11.03(20.50%) 0.000020924 - 1.279320135
76 RY*(10)C1 s(10.16%)p7.00(71.18%)d1.84(18.66%) 0.000015590 - 0.501366159
77 RY*(11)C1 s(70.01%)p0.18(12.46%)d0.25(17.52%) 0.000020981 - 0.771838669
78 RY*(12)C1 s(25.02%)p0.73(18.36%)d2.26(56.62%) 0.000016104 - 1.515740831
79 RY*(13)C1 s(8.51%)p7.61(64.78%)d3.14(26.72%) 0.000003218 - 2.096630510
80 RY*(14)C1 s(1.13%)p3.24(3.67%)d84.22(95.20%) 0.000000750 - 3.414071832
81 RY*(15)C1 s(0.00%)p1.00(42.84%)d1.33(57.16%) 0.000005042 - 1.342030804
82 RY*(16)C1 s(0.00%)p1.00(8.81%)d10.35(91.19%) 0.000001667 - 3.039153289
83 RY*(17)C1 s(98.37%)p0.01(1.17%)d0.00(0.46%) 0.000000011 - 22.997504603
84 RY*(18)C1 s(0.00%)p1.00(1.46%)d67.42(98.54%) 0.000000156 - 2.870398757
85 RY*(19)C1 s(2.50%)p30.90(77.20%)d8.13(20.30%) 0.000003664 - 2.089880932
86 RY*(20)C1 s(10.00%)p0.73(7.30%)d8.27(82.70%) 0.000001351 - 2.658084197
87 RY*(21)C1 s(0.00%)p1.00(97.47%)d0.03(2.53%) 0.000000125 - 2.860551658
88 RY*(22)C1 s(3.21%)p0.44(1.42%)d29.68(95.36%) 0.000000407 - 3.464835373
89 RY*(1)C2 s(11.75%)p7.48(87.97%)d0.02(0.27%) 0.015288044 - 1.092215146
90 RY*(2)C2 s(5.46%)p14.50(79.07%)d2.84(15.47%) 0.005958520 - 1.588194571
91 RY*(3)C2 s(0.00%)p1.00(30.97%)d2.23(69.03%) 0.003267401 - 1.948201263
92 RY*(4)C2 s(8.57%)p3.91(33.55%)d6.75(57.88%) 0.002189524 - 2.361675404
93 RY*(5)C2 s(40.65%)p0.49(19.75%)d0.97(39.59%) 0.001067041 - 1.710483824
94 RY*(6)C2 s(0.00%)p1.00(57.33%)d0.74(42.67%) 0.001003409 - 1.226730874
95 RY*(7)C2 s(24.29%)p1.27(30.91%)d1.84(44.80%) 0.000298364 - 2.195691907
96 RY*(8)C2 s(19.33%)p3.53(68.21%)d0.64(12.46%) 0.000165428 - 3.771110871
97 RY*(9)C2 s(0.00%)p1.00(35.26%)d1.84(64.74%) 0.000145698 - 1.619406602
98 RY*(10)C2 s(74.26%)p0.23(17.11%)d0.12(8.62%) 0.000075675 - 2.837222547
99 RY*(11)C2 s(6.07%)p11.85(71.97%)d3.62(21.96%) 0.000037074 - 3.061441293
100 RY*(12)C2 s(12.68%)p0.84(10.59%)d6.05(76.73%) 0.000043985 - 5.200722919
101 RY*(13)C2 s(0.00%)p1.00(72.55%)d0.38(27.45%) 0.000030102 - 1.042605673
102 RY*(14)C2 s(1.18%)p4.90(5.80%)d78.51(93.01%) 0.000002353 - 3.053927694
103 RY*(15)C2 s(56.79%)p0.02(0.97%)d0.74(42.25%) 0.000003260 - 11.343816344
104 RY*(16)C2 s(0.00%)p1.00(3.17%)d30.57(96.83%) 0.000000034 - 2.725963250
105 RY*(17)C2 s(9.52%)p7.78(74.05%)d1.73(16.43%) 0.000009614 - 4.202099563
106 RY*(18)C2 s(0.00%)p1.00(1.52%)d64.90(98.48%) 0.000000134 - 2.979296692
107 RY*(19)C2 s(0.00%)p1.00(99.36%)d0.01(0.64%) 0.000003836 - 2.487450819
108 RY*(20)C2 s(1.75%)p0.85(1.49%)d55.14(96.75%) 0.000003301 - 3.553663780
109 RY*(21)C2 s(4.29%)p21.31(91.39%)d1.01(4.32%) 0.000008217 - 2.348902480
110 RY*(22)C2 s(23.39%)p0.32(7.41%)d2.96(69.19%) 0.000005214 - 3.233003209
111 RY*(1)N3 s(3.91%)p23.40(91.57%)d1.15(4.51%) 0.004704563 - 0.995602978
112 RY*(2)N3 s(0.00%)p1.00(88.29%)d0.13(11.71%) 0.003844748 - 0.705343983
113 RY*(3)N3 s(14.35%)p5.21(74.78%)d0.76(10.87%) 0.001945515 - 1.285186815
114 RY*(4)N3 s(1.17%)p52.55(61.48%)d31.93(37.35%) 0.000958285 - 1.276842263
115 RY*(5)N3 s(17.71%)p2.32(41.12%)d2.33(41.18%) 0.000522290 - 1.711542591
116 RY*(6)N3 s(37.80%)p1.22(46.00%)d0.43(16.20%) 0.000394685 - 1.387072041
117 RY*(7)N3 s(0.00%)p1.00(8.53%)d10.73(91.47%) 0.000303406 - 2.193602477
118 RY*(8)N3 s(20.52%)p2.13(43.65%)d1.75(35.83%) 0.000262970 - 1.928149670
119 RY*(9)N3 s(4.06%)p8.44(34.31%)d15.17(61.63%) 0.000241659 - 1.446796289
120 RY*(10)N3 s(0.00%)p1.00(85.09%)d0.18(14.91%) 0.000162519 - 0.898219023
121 RY*(11)N3 s(0.00%)p1.00(14.17%)d6.06(85.83%) 0.000129043 - 1.270698563
122 RY*(12)N3 s(5.42%)p0.23(1.24%)d17.23(93.34%) 0.000109267 - 1.653574800
123 RY*(13)N3 s(12.94%)p3.93(50.85%)d2.80(36.21%) 0.000064411 - 3.983577016
124 RY*(14)N3 s(2.68%)p22.06(59.13%)d14.24(38.19%) 0.000039758 - 4.561609238
125 RY*(15)N3 s(0.00%)p1.00(3.29%)d29.42(96.71%) 0.000021083 - 3.395497691
126 RY*(16)N3 s(77.03%)p0.05(4.19%)d0.24(18.78%) 0.000012323 - 1.685866570
127 RY*(17)N3 s(2.49%)p35.03(87.10%)d4.19(10.41%) 0.000010156 - 4.418072300
128 RY*(18)N3 s(99.64%)p0.00(0.03%)d0.00(0.33%) 0.000000313 - 35.284244692
129 RY*(19)N3 s(0.00%)p1.00(0.79%)d99.99(99.21%) 0.000000084 - 4.663587205
130 RY*(20)N3 s(0.03%)p99.99(4.26%)d99.99(95.71%) 0.000007799 - 4.981822900
131 RY*(21)N3 s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.000000003 - 3.861448417
132 RY*(22)N3 s(0.41%)p1.07(0.44%)d99.99(99.15%) 0.000000449 - 4.971346100
133 RY*(1)C4 s(0.34%)p99.99(93.31%)d18.97(6.36%) 0.006688853 - 1.428721641
134 RY*(2)C4 s(0.69%)p99.99(92.19%)d10.37(7.13%) 0.004710535 - 1.443831347
135 RY*(3)C4 s(0.00%)p1.00(64.48%)d0.55(35.52%) 0.001991307 - 1.332612970
136 RY*(4)C4 s(31.12%)p0.23(7.25%)d1.98(61.64%) 0.000806694 - 1.784058277
137 RY*(5)C4 s(12.55%)p0.76(9.49%)d6.21(77.96%) 0.000698385 - 2.400604983
138 RY*(6)C4 s(0.00%)p1.00(11.40%)d7.77(88.60%) 0.000522233 - 2.511773024
139 RY*(7)C4 s(23.18%)p0.88(20.44%)d2.43(56.37%) 0.000472692 - 2.739177908
140 RY*(8)C4 s(0.00%)p1.00(38.61%)d1.59(61.39%) 0.000428868 - 1.112213740
141 RY*(9)C4 s(29.53%)p0.30(8.95%)d2.08(61.52%) 0.000216922 - 2.425954861
142 RY*(10)C4 s(3.30%)p10.32(34.02%)d19.02(62.69%) 0.000148372 - 2.795367933
143 RY*(11)C4 s(7.35%)p6.27(46.10%)d6.33(46.54%) 0.000093537 - 2.693360959
144 RY*(12)C4 s(26.82%)p1.57(42.18%)d1.16(31.00%) 0.000091639 - 2.375427488
145 RY*(13)C4 s(0.00%)p1.00(34.94%)d1.86(65.06%) 0.000077571 - 1.142272719
146 RY*(14)C4 s(44.17%)p0.50(22.08%)d0.76(33.75%) 0.000065391 - 3.617256626
147 RY*(15)C4 s(10.54%)p5.92(62.42%)d2.56(27.04%) 0.000041740 - 3.904922934
148 RY*(16)C4 s(5.24%)p13.44(70.46%)d4.63(24.30%) 0.000031511 - 1.996041063
149 RY*(17)C4 s(2.42%)p35.50(85.96%)d4.80(11.62%) 0.000019718 - 2.728994956
150 RY*(18)C4 s(0.00%)p1.00(15.13%)d5.61(84.87%) 0.000011302 - 2.510933823
151 RY*(19)C4 s(94.60%)p0.03(3.31%)d0.02(2.09%) 0.000003887 - 15.845174722
152 RY*(20)C4 s(0.00%)p1.00(36.06%)d1.77(63.94%) 0.000006719 - 1.588823288
153 RY*(21)C4 s(8.32%)p0.22(1.86%)d10.80(89.82%) 0.000003263 - 3.387661188
154 RY*(22)C4 s(0.00%)p1.00(99.41%)d0.01(0.59%) 0.000002630 - 2.798654547
155 RY*(1)C5 s(0.17%)p99.99(89.60%)d60.16(10.23%) 0.005385983 - 1.324626159
156 RY*(2)C5 s(0.60%)p99.99(97.74%)d2.76(1.66%) 0.002674063 - 1.304962459
157 RY*(3)C5 s(0.00%)p1.00(91.61%)d0.09(8.39%) 0.001257594 - 0.372443011
158 RY*(4)C5 s(59.78%)p0.08(5.02%)d0.59(35.20%) 0.000945279 - 1.803879767
159 RY*(5)C5 s(0.00%)p1.00(1.46%)d67.36(98.54%) 0.000383565 - 2.794963701
160 RY*(6)C5 s(8.32%)p5.86(48.73%)d5.16(42.95%) 0.000369051 - 2.032779874
161 RY*(7)C5 s(9.23%)p3.62(33.40%)d6.22(57.37%) 0.000220624 - 1.910866265
162 RY*(8)C5 s(0.00%)p1.00(55.34%)d0.81(44.66%) 0.000176862 - 0.613734330
163 RY*(9)C5 s(22.90%)p1.43(32.74%)d1.94(44.36%) 0.000142138 - 1.429384937
164 RY*(10)C5 s(14.11%)p1.30(18.33%)d4.79(67.56%) 0.000110865 - 2.404015754
165 RY*(11)C5 s(9.63%)p8.62(83.05%)d0.76(7.32%) 0.000069025 - 4.205178940
166 RY*(12)C5 s(38.37%)p0.19(7.18%)d1.42(54.45%) 0.000048023 - 1.978702768
167 RY*(13)C5 s(4.78%)p8.95(42.83%)d10.95(52.39%) 0.000033773 - 2.876258214
168 RY*(14)C5 s(29.44%)p1.14(33.48%)d1.26(37.08%) 0.000028622 - 1.626887225
169 RY*(15)C5 s(10.77%)p3.47(37.33%)d4.82(51.90%) 0.000012283 - 2.786922689
170 RY*(16)C5 s(0.00%)p1.00(10.36%)d8.65(89.64%) 0.000015549 - 1.943295395
171 RY*(17)C5 s(0.00%)p1.00(41.49%)d1.41(58.51%) 0.000006859 - 1.425934799
172 RY*(18)C5 s(86.21%)p0.11(9.80%)d0.05(3.98%) 0.000002178 - 18.545026746
173 RY*(19)C5 s(4.76%)p12.59(59.96%)d7.41(35.28%) 0.000011695 - 3.094130829
174 RY*(20)C5 s(0.00%)p1.00(6.30%)d14.88(93.70%) 0.000001187 - 2.591595326
175 RY*(21)C5 s(0.00%)p1.00(93.49%)d0.07(6.51%) 0.000000454 - 2.834704183
176 RY*(22)C5 s(1.05%)p0.92(0.96%)d93.65(97.99%) 0.000002320 - 3.528149044
177 RY*(1)C6 s(0.31%)p99.99(89.19%)d34.16(10.50%) 0.006149349 - 1.277373781
178 RY*(2)C6 s(0.06%)p99.99(99.34%)d9.86(0.60%) 0.002212162 - 1.345504288
179 RY*(3)C6 s(0.00%)p1.00(74.46%)d0.34(25.54%) 0.000789363 - 0.604625262
180 RY*(4)C6 s(17.78%)p2.22(39.51%)d2.40(42.71%) 0.000691392 - 1.513221996
181 RY*(5)C6 s(25.44%)p0.52(13.15%)d2.41(61.41%) 0.000540269 - 2.239558646
182 RY*(6)C6 s(0.00%)p1.00(1.27%)d77.79(98.73%) 0.000416076 - 2.759651276
183 RY*(7)C6 s(64.56%)p0.20(12.69%)d0.35(22.75%) 0.000212836 - 2.665519303
184 RY*(8)C6 s(35.84%)p0.10(3.52%)d1.69(60.64%) 0.000128969 - 2.063723374
185 RY*(9)C6 s(11.35%)p5.03(57.11%)d2.78(31.54%) 0.000053813 - 1.613313886
186 RY*(10)C6 s(0.09%)p99.99(64.98%)d99.99(34.93%) 0.000050129 - 2.712335185
187 RY*(11)C6 s(1.55%)p22.22(34.55%)d41.09(63.90%) 0.000026998 - 2.389289849
188 RY*(12)C6 s(0.00%)p1.00(99.61%)d0.00(0.39%) 0.000003213 - 2.805779741
189 RY*(13)C6 s(6.42%)p11.75(75.36%)d2.84(18.23%) 0.000007570 - 2.879447465
190 RY*(14)C6 s(1.24%)p52.22(64.87%)d27.28(33.89%) 0.000006940 - 2.256644737
191 RY*(15)C6 s(0.00%)p1.00(22.29%)d3.49(77.71%) 0.000005294 - 1.239365621
192 RY*(16)C6 s(0.00%)p1.00(1.64%)d60.05(98.36%) 0.000011166 - 1.787379105
193 RY*(17)C6 s(96.01%)p0.02(2.39%)d0.02(1.61%) 0.000002325 - 18.923376001
194 RY*(18)C6 s(0.00%)p1.00(1.33%)d74.15(98.67%) 0.000000069 - 2.856029802
195 RY*(19)C6 s(23.74%)p0.41(9.82%)d2.80(66.44%) 0.000007904 - 3.243283757
196 RY*(20)C6 s(0.00%)p1.00(99.44%)d0.01(0.56%) 0.000003836 - 0.376426866
197 RY*(21)C6 s(14.80%)p2.16(32.02%)d3.59(53.18%) 0.000008453 - 1.383426963
198 RY*(22)C6 s(0.94%)p1.76(1.65%)d99.99(97.42%) 0.000004101 - 3.489149794
199 RY*(1)C7 s(0.49%)p99.99(90.03%)d19.50(9.48%) 0.006480169 - 1.273058334
200 RY*(2)C7 s(0.29%)p99.99(99.18%)d1.86(0.53%) 0.002304728 - 1.305511484
201 RY*(3)C7 s(0.00%)p1.00(80.93%)d0.24(19.07%) 0.001132275 - 0.468366547
202 RY*(4)C7 s(51.15%)p0.21(10.58%)d0.75(38.27%) 0.000678982 - 1.732077528
203 RY*(5)C7 s(8.25%)p4.49(37.06%)d6.63(54.69%) 0.000580026 - 1.694369261
204 RY*(6)C7 s(0.00%)p1.00(2.89%)d33.60(97.11%) 0.000379774 - 3.042745324
205 RY*(7)C7 s(44.88%)p0.23(10.29%)d1.00(44.83%) 0.000198424 - 1.905966954
206 RY*(8)C7 s(29.96%)p0.12(3.62%)d2.22(66.42%) 0.000108303 - 1.525601411
207 RY*(9)C7 s(5.91%)p13.01(76.92%)d2.90(17.17%) 0.000057328 - 2.604876889
208 RY*(10)C7 s(9.38%)p7.48(70.15%)d2.18(20.47%) 0.000048718 - 3.171504731
209 RY*(11)C7 s(0.14%)p42.85(5.84%)d99.99(94.02%) 0.000027620 - 3.021902293
210 RY*(12)C7 s(21.48%)p1.94(41.64%)d1.72(36.88%) 0.000036229 - 2.083896896
211 RY*(13)C7 s(88.46%)p0.12(10.68%)d0.01(0.86%) 0.000001385 - 19.068823546
212 RY*(14)C7 s(3.88%)p21.13(81.93%)d3.66(14.19%) 0.000005465 - 2.659556538
213 RY*(15)C7 s(3.52%)p14.13(49.70%)d13.30(46.78%) 0.000005275 - 1.699171204
214 RY*(16)C7 s(0.00%)p1.00(0.48%)d99.99(99.52%) 0.000001104 - 1.362444974
215 RY*(17)C7 s(0.00%)p1.00(16.38%)d5.10(83.62%) 0.000003367 - 1.356333034
216 RY*(18)C7 s(0.00%)p1.00(2.11%)d46.50(97.89%) 0.000000899 - 2.945880252
217 RY*(19)C7 s(31.28%)p0.32(10.07%)d1.87(58.64%) 0.000005058 - 2.588590773
218 RY*(20)C7 s(0.00%)p1.00(97.64%)d0.02(2.36%) 0.000001588 - 0.431358969
219 RY*(21)C7 s(0.00%)p1.00(99.60%)d0.00(0.40%) 0.000000526 - 2.794225331
220 RY*(22)C7 s(1.05%)p2.32(2.45%)d91.54(96.50%) 0.000000835 - 3.460169431
221 RY*(1)C8 s(0.28%)p99.99(90.56%)d32.94(9.17%) 0.006412137 - 1.303497924
222 RY*(2)C8 s(0.62%)p99.99(97.04%)d3.77(2.34%) 0.002172292 - 1.095974995
223 RY*(3)C8 s(0.00%)p1.00(80.05%)d0.25(19.95%) 0.000816839 - 0.457739600
224 RY*(4)C8 s(38.18%)p0.16(6.29%)d1.45(55.52%) 0.000792707 - 2.239440933
225 RY*(5)C8 s(24.72%)p1.65(40.70%)d1.40(34.58%) 0.000577893 - 1.409425555
226 RY*(6)C8 s(0.00%)p1.00(2.19%)d44.76(97.81%) 0.000502814 - 2.555355038
227 RY*(7)C8 s(18.69%)p1.40(26.20%)d2.95(55.10%) 0.000315959 - 2.135850706
228 RY*(8)C8 s(7.29%)p3.44(25.04%)d9.29(67.68%) 0.000153969 - 2.405474472
229 RY*(9)C8 s(0.00%)p1.00(22.21%)d3.50(77.79%) 0.000095992 - 1.115613450
230 RY*(10)C8 s(48.44%)p0.65(31.39%)d0.42(20.17%) 0.000061752 - 1.658240546
231 RY*(11)C8 s(14.61%)p3.45(50.43%)d2.39(34.96%) 0.000063707 - 2.543061514
232 RY*(12)C8 s(0.00%)p1.00(18.31%)d4.46(81.69%) 0.000028690 - 1.426819541
233 RY*(13)C8 s(14.58%)p4.52(65.87%)d1.34(19.55%) 0.000034457 - 2.584729456
234 RY*(14)C8 s(2.01%)p25.18(50.72%)d23.47(47.27%) 0.000011401 - 2.035284980
235 RY*(15)C8 s(11.54%)p0.73(8.43%)d6.94(80.04%) 0.000008046 - 3.094333312
236 RY*(16)C8 s(93.01%)p0.03(2.65%)d0.05(4.34%) 0.000001913 - 19.376262808
237 RY*(17)C8 s(13.67%)p3.15(43.02%)d3.17(43.31%) 0.000011678 - 3.093172555
238 RY*(18)C8 s(9.67%)p6.25(60.45%)d3.09(29.87%) 0.000010720 - 1.691175750
239 RY*(19)C8 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.000000170 - 2.848385323
240 RY*(20)C8 s(0.00%)p1.00(10.25%)d8.76(89.75%) 0.000000008 - 3.042401170
241 RY*(21)C8 s(0.00%)p1.00(68.55%)d0.46(31.45%) 0.000001043 - 1.029015394
242 RY*(22)C8 s(2.83%)p0.47(1.33%)d33.91(95.84%) 0.000003187 - 3.517255888
243 RY*(1)C9 s(1.03%)p87.68(90.58%)d8.12(8.39%) 0.005696576 - 1.362937285
244 RY*(2)C9 s(0.78%)p99.99(91.69%)d9.60(7.52%) 0.003200749 - 1.254278781
245 RY*(3)C9 s(0.00%)p1.00(85.33%)d0.17(14.67%) 0.001698663 - 0.845771849
246 RY*(4)C9 s(23.48%)p0.51(12.06%)d2.74(64.46%) 0.001018850 - 2.047271235
247 RY*(5)C9 s(0.66%)p57.76(38.19%)d92.48(61.14%) 0.000616756 - 3.075614796
248 RY*(6)C9 s(0.00%)p1.00(3.31%)d29.23(96.69%) 0.000459548 - 2.620510088
249 RY*(7)C9 s(57.55%)p0.43(25.02%)d0.30(17.43%) 0.000372268 - 1.232391873
250 RY*(8)C9 s(26.37%)p1.60(42.29%)d1.19(31.33%) 0.000170793 - 1.892079861
251 RY*(9)C9 s(0.00%)p1.00(4.36%)d21.94(95.64%) 0.000153363 - 1.993077128
252 RY*(10)C9 s(8.71%)p2.71(23.62%)d7.77(67.67%) 0.000115722 - 3.357682985
253 RY*(11)C9 s(0.00%)p1.00(46.18%)d1.17(53.82%) 0.000098979 - 1.502680405
254 RY*(12)C9 s(19.11%)p1.53(29.21%)d2.71(51.69%) 0.000072492 - 2.423999900
255 RY*(13)C9 s(23.89%)p0.14(3.45%)d3.04(72.67%) 0.000065005 - 2.612702434
256 RY*(14)C9 s(2.26%)p34.86(78.65%)d8.46(19.09%) 0.000062930 - 3.119429039
257 RY*(15)C9 s(26.50%)p0.53(14.06%)d2.24(59.44%) 0.000036134 - 2.521769157
258 RY*(16)C9 s(5.30%)p14.02(74.33%)d3.84(20.37%) 0.000017534 - 2.873215991
259 RY*(17)C9 s(10.80%)p6.11(66.03%)d2.15(23.17%) 0.000019060 - 1.167501137
260 RY*(18)C9 s(0.00%)p1.00(41.16%)d1.43(58.84%) 0.000004682 - 1.161273580
261 RY*(19)C9 s(0.00%)p1.00(97.54%)d0.03(2.46%) 0.000001087 - 2.894070050
262 RY*(20)C9 s(0.00%)p1.00(22.15%)d3.51(77.85%) 0.000003532 - 1.992581391
263 RY*(21)C9 s(89.13%)p0.11(9.98%)d0.01(0.90%) 0.000003051 - 19.258077995
264 RY*(22)C9 s(4.57%)p0.20(0.91%)d20.66(94.51%) 0.000002077 - 3.495890980
265 RY*(1)C10 s(0.96%)p99.99(96.39%)d2.76(2.65%) 0.002968163 - 0.782741798
266 RY*(2)C10 s(0.00%)p1.00(48.82%)d1.05(51.18%) 0.000717649 - 1.196108071
267 RY*(3)C10 s(38.72%)p1.09(42.20%)d0.49(19.08%) 0.000703080 - 1.311530886
268 RY*(4)C10 s(11.08%)p3.33(36.93%)d4.69(51.99%) 0.000417329 - 1.193047421
269 RY*(5)C10 s(2.25%)p17.79(40.11%)d25.56(57.63%) 0.000178860 - 1.892208132
270 RY*(6)C10 s(0.00%)p1.00(52.81%)d0.89(47.19%) 0.000160348 - 0.705195684
271 RY*(7)C10 s(46.88%)p0.73(34.15%)d0.40(18.96%) 0.000074589 - 1.766396482
272 RY*(8)C10 s(0.00%)p1.00(28.20%)d2.55(71.80%) 0.000051290 - 0.930247848
273 RY*(9)C10 s(4.34%)p11.15(48.38%)d10.90(47.28%) 0.000047559 - 1.279038486
274 RY*(10)C10 s(54.56%)p0.25(13.85%)d0.58(31.59%) 0.000032287 - 1.380674297
275 RY*(11)C10 s(6.33%)p7.19(45.49%)d7.61(48.18%) 0.000007019 - 1.835760759
276 RY*(12)C10 s(4.81%)p14.71(70.77%)d5.07(24.42%) 0.000016185 - 0.927611252
277 RY*(13)C10 s(97.93%)p0.02(1.82%)d0.00(0.25%) 0.000001122 - 22.241394355
278 RY*(14)C10 s(1.89%)p3.17(5.99%)d48.81(92.12%) 0.000003922 - 3.150882476
279 RY*(15)C10 s(4.76%)p13.82(65.79%)d6.18(29.45%) 0.000008504 - 0.653777196
280 RY*(16)C10 s(0.00%)p1.00(26.36%)d2.79(73.64%) 0.000005542 - 2.583946796
281 RY*(17)C10 s(0.00%)p1.00(43.34%)d1.31(56.66%) 0.000006960 - 1.191638917
282 RY*(18)C10 s(0.00%)p1.00(6.13%)d15.31(93.87%) 0.000000960 - 3.142818735
283 RY*(19)C10 s(2.79%)p30.97(86.51%)d3.83(10.69%) 0.000007802 - 3.174807293
284 RY*(20)C10 s(14.07%)p0.51(7.20%)d5.60(78.73%) 0.000002785 - 3.211557851
285 RY*(21)C10 s(0.00%)p1.00(94.48%)d0.06(5.52%) 0.000000183 - 3.143644518
286 RY*(22)C10 s(8.65%)p0.53(4.61%)d10.03(86.74%) 0.000002525 - 3.338826068
287 RY*(1)H11 s(97.02%)p0.03(2.98%) 0.000726763 - 0.966799427
288 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000106939 - 1.926045240
289 RY*(3)H11 s(4.61%)p20.70(95.39%) 0.000089575 - 2.263851136
290 RY*(4)H11 s(86.22%)p0.16(13.78%) 0.000088810 - 2.104778276
291 RY*(5)H11 s(12.18%)p7.21(87.82%) 0.000023902 - 2.486808345
292 RY*(1)H12 s(99.50%)p0.01(0.50%) 0.001102320 - 0.684761040
293 RY*(2)H12 s(73.38%)p0.36(26.62%) 0.000188577 - 2.067363943
294 RY*(3)H12 s(0.20%)p99.99(99.80%) 0.000107383 - 2.092234203
295 RY*(4)H12 s(22.53%)p3.44(77.47%) 0.000053163 - 2.417650852
296 RY*(5)H12 s(4.41%)p21.66(95.59%) 0.000050001 - 2.498275100
297 RY*(1)H13 s(99.50%)p0.01(0.50%) 0.001102320 - 0.684761040
298 RY*(2)H13 s(73.38%)p0.36(26.62%) 0.000188577 - 2.067363943
299 RY*(3)H13 s(0.20%)p99.99(99.80%) 0.000107383 - 2.092234202
300 RY*(4)H13 s(22.53%)p3.44(77.47%) 0.000053163 - 2.417650852
301 RY*(5)H13 s(4.41%)p21.66(95.59%) 0.000050001 - 2.498275100
302 RY*(1)H14 s(99.84%)p0.00(0.16%) 0.000652741 - 1.297414272
303 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000194616 - 1.938250660
304 RY*(3)H14 s(88.13%)p0.13(11.87%) 0.000157277 - 2.076135247
305 RY*(4)H14 s(5.62%)p16.80(94.38%) 0.000045865 - 2.614039374
306 RY*(5)H14 s(6.45%)p14.51(93.55%) 0.000037699 - 2.614726542
307 RY*(1)H15 s(98.71%)p0.01(1.29%) 0.000613034 - 1.145433555
308 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000212851 - 1.927306551
309 RY*(3)H15 s(94.05%)p0.06(5.95%) 0.000163552 - 2.127350907
310 RY*(4)H15 s(6.99%)p13.32(93.01%) 0.000035862 - 2.687385530
311 RY*(5)H15 s(0.30%)p99.99(99.70%) 0.000045506 - 2.566433329
312 RY*(1)H16 s(98.19%)p0.02(1.81%) 0.000503094 - 1.208266562
313 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000200696 - 1.923214301
314 RY*(3)H16 s(94.52%)p0.06(5.48%) 0.000161532 - 2.151472533
315 RY*(4)H16 s(0.78%)p99.99(99.22%) 0.000043145 - 2.586559831
316 RY*(5)H16 s(6.55%)p14.26(93.45%) 0.000035964 - 2.670187403
317 RY*(1)H17 s(99.74%)p0.00(0.26%) 0.001003263 - 1.520051518
318 RY*(2)H17 s(82.79%)p0.21(17.21%) 0.000170964 - 2.002988527
319 RY*(3)H17 s(0.00%)p1.00(100.00%) 0.000179934 - 1.988747448
320 RY*(4)H17 s(12.71%)p6.87(87.29%) 0.000053233 - 2.520966629
321 RY*(5)H17 s(4.80%)p19.83(95.20%) 0.000039666 - 2.665846266
322 RY*(1)H18 s(93.95%)p0.06(6.05%) 0.000795325 - 0.844808889
323 RY*(2)H18 s(43.05%)p1.32(56.95%) 0.000133634 - 1.919397403
324 RY*(3)H18 s(0.54%)p99.99(99.46%) 0.000112610 - 1.922843556
325 RY*(4)H18 s(54.98%)p0.82(45.02%) 0.000097132 - 2.213501502
326 RY*(5)H18 s(7.51%)p12.32(92.49%) 0.000025994 - 2.539038716
327 RY*(1)H19 s(93.95%)p0.06(6.05%) 0.000795325 - 0.844808889
328 RY*(2)H19 s(43.05%)p1.32(56.95%) 0.000133634 - 1.919397403
329 RY*(3)H19 s(0.54%)p99.99(99.46%) 0.000112610 - 1.922843556
330 RY*(4)H19 s(54.98%)p0.82(45.02%) 0.000097132 - 2.213501502
331 RY*(5)H19 s(7.51%)p12.32(92.49%) 0.000025994 - 2.539038716
332 RY*(1)H20 s(97.46%)p0.03(2.54%) 0.000825908 - 0.754426647
333 RY*(2)H20 s(99.93%)p0.00(0.07%) 0.000106159 - 2.077776453
334 RY*(3)H20 s(0.00%)p1.00(100.00%) 0.000107443 - 1.881650513
335 RY*(4)H20 s(0.32%)p99.99(99.68%) 0.000091758 - 2.033403261
336 RY*(5)H20 s(2.31%)p42.22(97.69%) 0.000039219 - 2.716616451
337 RY*(1)O21 s(1.46%)p65.48(95.87%)d1.82(2.66%) 0.002689943 - 1.070964062
338 RY*(2)O21 s(0.00%)p1.00(96.50%)d0.04(3.50%) 0.002089895 - 0.560424242
339 RY*(3)O21 s(74.48%)p0.22(16.75%)d0.12(8.77%) 0.000421606 - 1.910563090
340 RY*(4)O21 s(1.30%)p58.46(76.08%)d17.38(22.62%) 0.000277254 - 0.827332849
341 RY*(5)O21 s(22.06%)p1.96(43.29%)d1.57(34.65%) 0.000120197 - 1.701172163
342 RY*(6)O21 s(0.00%)p1.00(6.31%)d14.84(93.69%) 0.000113881 - 1.611011944
343 RY*(7)O21 s(21.55%)p1.91(41.17%)d1.73(37.28%) 0.000078254 - 1.788608108
344 RY*(8)O21 s(10.77%)p1.72(18.48%)d6.57(70.75%) 0.000071831 - 1.891296200
345 RY*(9)O21 s(12.78%)p5.99(76.49%)d0.84(10.73%) 0.000035967 - 2.820344105
346 RY*(10)O21 s(0.00%)p1.00(90.41%)d0.11(9.59%) 0.000018484 - 1.368537865
347 RY*(11)O21 s(50.95%)p0.79(40.00%)d0.18(9.05%) 0.000020254 - 1.777366396
348 RY*(12)O21 s(1.48%)p22.12(32.66%)d44.61(65.86%) 0.000013039 - 2.743365675
349 RY*(13)O21 s(1.61%)p59.73(96.09%)d1.43(2.30%) 0.000001772 - 4.767243654
350 RY*(14)O21 s(0.16%)p26.24(4.29%)d99.99(95.55%) 0.000000795 - 5.874585128
351 RY*(15)O21 s(0.00%)p1.00(2.93%)d33.11(97.07%) 0.000001185 - 1.585759818
352 RY*(16)O21 s(0.00%)p1.00(4.21%)d22.77(95.79%) 0.000003518 - 6.592725544
353 RY*(17)O21 s(99.82%)p0.00(0.13%)d0.00(0.05%) 0.000000036 - 49.503354049
354 RY*(18)O21 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000044 - 6.626748990
355 RY*(19)O21 s(0.31%)p99.99(56.45%)d99.99(43.24%) 0.000002173 - 3.510208755
356 RY*(20)O21 s(0.96%)p1.15(1.11%)d99.99(97.94%) 0.000000828 - 6.792687828
357 RY*(21)O21 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000565 - 4.933829687
358 RY*(22)O21 s(0.36%)p5.58(1.99%)d99.99(97.65%) 0.000000467 - 6.690262674
359 RY*(1)H22 s(0.00%)p1.00(100.00%) 0.000703401 - 1.914049965
360 RY*(2)H22 s(99.81%)p0.00(0.19%) 0.000599651 - 1.825207231
361 RY*(3)H22 s(5.40%)p17.52(94.60%) 0.000184740 - 2.601566123
362 RY*(4)H22 s(45.62%)p1.19(54.38%) 0.000057032 - 2.518467026
363 RY*(5)H22 s(49.22%)p1.03(50.78%) 0.000029101 - 1.968122506

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 93, 94 1.984519464 - -0.646523811
2 BD(1)C1-H18 95, 96 1.976473555 - -0.518776319
3 BD(1)C1-H19 97, 98 1.976473555 - -0.518776318
4 BD(1)C1-H20 99, 100 1.988975578 - -0.531598614
5 BD(1)C2-N3 101, 102 1.990799611 - -0.835190529
6 BD(1)C2-O21 103, 104 1.993940053 - -1.068386030
7 BD(2)C2-O21 105, 106 1.990429417 - -0.373378601
8 BD(1)N3-C4 107, 108 1.986755114 - -0.802411512
9 BD(1)N3-H22 109, 110 1.982543279 - -0.671621505
10 BD(1)C4-C5 111, 112 1.971431131 - -0.696898769
11 BD(2)C4-C5 113, 114 1.643858137 - -0.252407955
12 BD(1)C4-C9 115, 116 1.968270694 - -0.694867341
13 BD(1)C5-C6 117, 118 1.975722879 - -0.691595827
14 BD(1)C5-H17 119, 120 1.976342745 - -0.503661860
15 BD(1)C6-C7 121, 122 1.978727817 - -0.694534892
16 BD(2)C6-C7 123, 124 1.670050360 - -0.247131945
17 BD(1)C6-H16 125, 126 1.979034819 - -0.509504516
18 BD(1)C7-C8 127, 128 1.976986624 - -0.694392017
19 BD(1)C7-H15 129, 130 1.979564868 - -0.512107097
20 BD(1)C8-C9 131, 132 1.971521831 - -0.697354809
21 BD(2)C8-C9 133, 134 1.685605313 - -0.252296345
22 BD(1)C8-H14 135, 136 1.978727128 - -0.514143497
23 BD(1)C9-C10 137, 138 1.982121140 - -0.638435651
24 BD(1)C10-H11 139, 140 1.988035560 - -0.516024541
25 BD(1)C10-H12 141, 142 1.980337759 - -0.517932569
26 BD(1)C10-H13 143, 144 1.980337759 - -0.517932569
27 CR(1)C1 145 1.999290318 - -10.045439288
28 CR(1)C2 146 1.999437183 - -10.162969272
29 CR(1)N3 147 1.999256067 - -14.189133956
30 CR(1)C4 148 1.998883822 - -10.079876601
31 CR(1)C5 149 1.999049556 - -10.018650425
32 CR(1)C6 150 1.999160333 - -10.024933185
33 CR(1)C7 151 1.999142478 - -10.022787879
34 CR(1)C8 152 1.999053509 - -10.025082780
35 CR(1)C9 153 1.998973385 - -10.042901891
36 CR(1)C10 154 1.999296678 - -10.040985193
37 CR(1)O21 155 1.999739897 - -18.832646414
38 LP(1)N3 156 1.666691571 - -0.272266487
39 LP(1)O21 157 1.977773794 - -0.686078246
40 LP(2)O21 158 1.866193479 - -0.255979442
41 RY*(1)C1 159 0.002263606 - 0.751192264
42 RY*(2)C1 160 0.001225726 - 0.536991945
43 RY*(3)C1 161 0.001209247 - 0.878482282
44 RY*(4)C1 162 0.000243002 - 1.490090756
45 RY*(5)C1 163 0.000227365 - 1.106508699
46 RY*(6)C1 164 0.000133263 - 2.171745739
47 RY*(7)C1 165 0.000081731 - 1.633242498
48 RY*(8)C1 166 0.000044157 - 0.487603531
49 RY*(9)C1 167 0.000020924 - 1.279320135
50 RY*(10)C1 168 0.000015590 - 0.501366159
51 RY*(11)C1 169 0.000020981 - 0.771838669
52 RY*(12)C1 170 0.000016104 - 1.515740831
53 RY*(13)C1 171 0.000003218 - 2.096630510
54 RY*(14)C1 172 0.000000750 - 3.414071832
55 RY*(15)C1 173 0.000005042 - 1.342030804
56 RY*(16)C1 174 0.000001667 - 3.039153289
57 RY*(17)C1 175 0.000000011 - 22.997504603
58 RY*(18)C1 176 0.000000156 - 2.870398757
59 RY*(19)C1 177 0.000003664 - 2.089880932
60 RY*(20)C1 178 0.000001351 - 2.658084197
61 RY*(21)C1 179 0.000000125 - 2.860551658
62 RY*(22)C1 180 0.000000407 - 3.464835373
63 RY*(1)C2 181 0.015288044 - 1.092215146
64 RY*(2)C2 182 0.005958520 - 1.588194571
65 RY*(3)C2 183 0.003267401 - 1.948201263
66 RY*(4)C2 184 0.002189524 - 2.361675404
67 RY*(5)C2 185 0.001067041 - 1.710483824
68 RY*(6)C2 186 0.001003409 - 1.226730874
69 RY*(7)C2 187 0.000298364 - 2.195691907
70 RY*(8)C2 188 0.000165428 - 3.771110871
71 RY*(9)C2 189 0.000145698 - 1.619406602
72 RY*(10)C2 190 0.000075675 - 2.837222547
73 RY*(11)C2 191 0.000037074 - 3.061441293
74 RY*(12)C2 192 0.000043985 - 5.200722919
75 RY*(13)C2 193 0.000030102 - 1.042605673
76 RY*(14)C2 194 0.000002353 - 3.053927694
77 RY*(15)C2 195 0.000003260 - 11.343816344
78 RY*(16)C2 196 0.000000034 - 2.725963250
79 RY*(17)C2 197 0.000009614 - 4.202099563
80 RY*(18)C2 198 0.000000134 - 2.979296692
81 RY*(19)C2 199 0.000003836 - 2.487450819
82 RY*(20)C2 200 0.000003301 - 3.553663780
83 RY*(21)C2 201 0.000008217 - 2.348902480
84 RY*(22)C2 202 0.000005214 - 3.233003209
85 RY*(1)N3 203 0.004704563 - 0.995602978
86 RY*(2)N3 204 0.003844748 - 0.705343983
87 RY*(3)N3 205 0.001945515 - 1.285186815
88 RY*(4)N3 206 0.000958285 - 1.276842263
89 RY*(5)N3 207 0.000522290 - 1.711542591
90 RY*(6)N3 208 0.000394685 - 1.387072041
91 RY*(7)N3 209 0.000303406 - 2.193602477
92 RY*(8)N3 210 0.000262970 - 1.928149670
93 RY*(9)N3 211 0.000241659 - 1.446796289
94 RY*(10)N3 212 0.000162519 - 0.898219023
95 RY*(11)N3 213 0.000129043 - 1.270698563
96 RY*(12)N3 214 0.000109267 - 1.653574800
97 RY*(13)N3 215 0.000064411 - 3.983577016
98 RY*(14)N3 216 0.000039758 - 4.561609238
99 RY*(15)N3 217 0.000021083 - 3.395497691
100 RY*(16)N3 218 0.000012323 - 1.685866570
101 RY*(17)N3 219 0.000010156 - 4.418072300
102 RY*(18)N3 220 0.000000313 - 35.284244692
103 RY*(19)N3 221 0.000000084 - 4.663587205
104 RY*(20)N3 222 0.000007799 - 4.981822900
105 RY*(21)N3 223 0.000000003 - 3.861448417
106 RY*(22)N3 224 0.000000449 - 4.971346100
107 RY*(1)C4 225 0.006688853 - 1.428721641
108 RY*(2)C4 226 0.004710535 - 1.443831347
109 RY*(3)C4 227 0.001991307 - 1.332612970
110 RY*(4)C4 228 0.000806694 - 1.784058277
111 RY*(5)C4 229 0.000698385 - 2.400604983
112 RY*(6)C4 230 0.000522233 - 2.511773024
113 RY*(7)C4 231 0.000472692 - 2.739177908
114 RY*(8)C4 232 0.000428868 - 1.112213740
115 RY*(9)C4 233 0.000216922 - 2.425954861
116 RY*(10)C4 234 0.000148372 - 2.795367933
117 RY*(11)C4 235 0.000093537 - 2.693360959
118 RY*(12)C4 236 0.000091639 - 2.375427488
119 RY*(13)C4 237 0.000077571 - 1.142272719
120 RY*(14)C4 238 0.000065391 - 3.617256626
121 RY*(15)C4 239 0.000041740 - 3.904922934
122 RY*(16)C4 240 0.000031511 - 1.996041063
123 RY*(17)C4 241 0.000019718 - 2.728994956
124 RY*(18)C4 242 0.000011302 - 2.510933823
125 RY*(19)C4 243 0.000003887 - 15.845174722
126 RY*(20)C4 244 0.000006719 - 1.588823288
127 RY*(21)C4 245 0.000003263 - 3.387661188
128 RY*(22)C4 246 0.000002630 - 2.798654547
129 RY*(1)C5 247 0.005385983 - 1.324626159
130 RY*(2)C5 248 0.002674063 - 1.304962459
131 RY*(3)C5 249 0.001257594 - 0.372443011
132 RY*(4)C5 250 0.000945279 - 1.803879767
133 RY*(5)C5 251 0.000383565 - 2.794963701
134 RY*(6)C5 252 0.000369051 - 2.032779874
135 RY*(7)C5 253 0.000220624 - 1.910866265
136 RY*(8)C5 254 0.000176862 - 0.613734330
137 RY*(9)C5 255 0.000142138 - 1.429384937
138 RY*(10)C5 256 0.000110865 - 2.404015754
139 RY*(11)C5 257 0.000069025 - 4.205178940
140 RY*(12)C5 258 0.000048023 - 1.978702768
141 RY*(13)C5 259 0.000033773 - 2.876258214
142 RY*(14)C5 260 0.000028622 - 1.626887225
143 RY*(15)C5 261 0.000012283 - 2.786922689
144 RY*(16)C5 262 0.000015549 - 1.943295395
145 RY*(17)C5 263 0.000006859 - 1.425934799
146 RY*(18)C5 264 0.000002178 - 18.545026746
147 RY*(19)C5 265 0.000011695 - 3.094130829
148 RY*(20)C5 266 0.000001187 - 2.591595326
149 RY*(21)C5 267 0.000000454 - 2.834704183
150 RY*(22)C5 268 0.000002320 - 3.528149044
151 RY*(1)C6 269 0.006149349 - 1.277373781
152 RY*(2)C6 270 0.002212162 - 1.345504288
153 RY*(3)C6 271 0.000789363 - 0.604625262
154 RY*(4)C6 272 0.000691392 - 1.513221996
155 RY*(5)C6 273 0.000540269 - 2.239558646
156 RY*(6)C6 274 0.000416076 - 2.759651276
157 RY*(7)C6 275 0.000212836 - 2.665519303
158 RY*(8)C6 276 0.000128969 - 2.063723374
159 RY*(9)C6 277 0.000053813 - 1.613313886
160 RY*(10)C6 278 0.000050129 - 2.712335185
161 RY*(11)C6 279 0.000026998 - 2.389289849
162 RY*(12)C6 280 0.000003213 - 2.805779741
163 RY*(13)C6 281 0.000007570 - 2.879447465
164 RY*(14)C6 282 0.000006940 - 2.256644737
165 RY*(15)C6 283 0.000005294 - 1.239365621
166 RY*(16)C6 284 0.000011166 - 1.787379105
167 RY*(17)C6 285 0.000002325 - 18.923376001
168 RY*(18)C6 286 0.000000069 - 2.856029802
169 RY*(19)C6 287 0.000007904 - 3.243283757
170 RY*(20)C6 288 0.000003836 - 0.376426866
171 RY*(21)C6 289 0.000008453 - 1.383426963
172 RY*(22)C6 290 0.000004101 - 3.489149794
173 RY*(1)C7 291 0.006480169 - 1.273058334
174 RY*(2)C7 292 0.002304728 - 1.305511484
175 RY*(3)C7 293 0.001132275 - 0.468366547
176 RY*(4)C7 294 0.000678982 - 1.732077528
177 RY*(5)C7 295 0.000580026 - 1.694369261
178 RY*(6)C7 296 0.000379774 - 3.042745324
179 RY*(7)C7 297 0.000198424 - 1.905966954
180 RY*(8)C7 298 0.000108303 - 1.525601411
181 RY*(9)C7 299 0.000057328 - 2.604876889
182 RY*(10)C7 300 0.000048718 - 3.171504731
183 RY*(11)C7 301 0.000027620 - 3.021902293
184 RY*(12)C7 302 0.000036229 - 2.083896896
185 RY*(13)C7 303 0.000001385 - 19.068823546
186 RY*(14)C7 304 0.000005465 - 2.659556538
187 RY*(15)C7 305 0.000005275 - 1.699171204
188 RY*(16)C7 306 0.000001104 - 1.362444974
189 RY*(17)C7 307 0.000003367 - 1.356333034
190 RY*(18)C7 308 0.000000899 - 2.945880252
191 RY*(19)C7 309 0.000005058 - 2.588590773
192 RY*(20)C7 310 0.000001588 - 0.431358969
193 RY*(21)C7 311 0.000000526 - 2.794225331
194 RY*(22)C7 312 0.000000835 - 3.460169431
195 RY*(1)C8 313 0.006412137 - 1.303497924
196 RY*(2)C8 314 0.002172292 - 1.095974995
197 RY*(3)C8 315 0.000816839 - 0.457739600
198 RY*(4)C8 316 0.000792707 - 2.239440933
199 RY*(5)C8 317 0.000577893 - 1.409425555
200 RY*(6)C8 318 0.000502814 - 2.555355038
201 RY*(7)C8 319 0.000315959 - 2.135850706
202 RY*(8)C8 320 0.000153969 - 2.405474472
203 RY*(9)C8 321 0.000095992 - 1.115613450
204 RY*(10)C8 322 0.000061752 - 1.658240546
205 RY*(11)C8 323 0.000063707 - 2.543061514
206 RY*(12)C8 324 0.000028690 - 1.426819541
207 RY*(13)C8 325 0.000034457 - 2.584729456
208 RY*(14)C8 326 0.000011401 - 2.035284980
209 RY*(15)C8 327 0.000008046 - 3.094333312
210 RY*(16)C8 328 0.000001913 - 19.376262808
211 RY*(17)C8 329 0.000011678 - 3.093172555
212 RY*(18)C8 330 0.000010720 - 1.691175750
213 RY*(19)C8 331 0.000000170 - 2.848385323
214 RY*(20)C8 332 0.000000008 - 3.042401170
215 RY*(21)C8 333 0.000001043 - 1.029015394
216 RY*(22)C8 334 0.000003187 - 3.517255888
217 RY*(1)C9 335 0.005696576 - 1.362937285
218 RY*(2)C9 336 0.003200749 - 1.254278781
219 RY*(3)C9 337 0.001698663 - 0.845771849
220 RY*(4)C9 338 0.001018850 - 2.047271235
221 RY*(5)C9 339 0.000616756 - 3.075614796
222 RY*(6)C9 340 0.000459548 - 2.620510088
223 RY*(7)C9 341 0.000372268 - 1.232391873
224 RY*(8)C9 342 0.000170793 - 1.892079861
225 RY*(9)C9 343 0.000153363 - 1.993077128
226 RY*(10)C9 344 0.000115722 - 3.357682985
227 RY*(11)C9 345 0.000098979 - 1.502680405
228 RY*(12)C9 346 0.000072492 - 2.423999900
229 RY*(13)C9 347 0.000065005 - 2.612702434
230 RY*(14)C9 348 0.000062930 - 3.119429039
231 RY*(15)C9 349 0.000036134 - 2.521769157
232 RY*(16)C9 350 0.000017534 - 2.873215991
233 RY*(17)C9 351 0.000019060 - 1.167501137
234 RY*(18)C9 352 0.000004682 - 1.161273580
235 RY*(19)C9 353 0.000001087 - 2.894070050
236 RY*(20)C9 354 0.000003532 - 1.992581391
237 RY*(21)C9 355 0.000003051 - 19.258077995
238 RY*(22)C9 356 0.000002077 - 3.495890980
239 RY*(1)C10 357 0.002968163 - 0.782741798
240 RY*(2)C10 358 0.000717649 - 1.196108071
241 RY*(3)C10 359 0.000703080 - 1.311530886
242 RY*(4)C10 360 0.000417329 - 1.193047421
243 RY*(5)C10 361 0.000178860 - 1.892208132
244 RY*(6)C10 362 0.000160348 - 0.705195684
245 RY*(7)C10 363 0.000074589 - 1.766396482
246 RY*(8)C10 364 0.000051290 - 0.930247848
247 RY*(9)C10 365 0.000047559 - 1.279038486
248 RY*(10)C10 366 0.000032287 - 1.380674297
249 RY*(11)C10 367 0.000007019 - 1.835760759
250 RY*(12)C10 368 0.000016185 - 0.927611252
251 RY*(13)C10 369 0.000001122 - 22.241394355
252 RY*(14)C10 370 0.000003922 - 3.150882476
253 RY*(15)C10 371 0.000008504 - 0.653777196
254 RY*(16)C10 372 0.000005542 - 2.583946796
255 RY*(17)C10 373 0.000006960 - 1.191638917
256 RY*(18)C10 374 0.000000960 - 3.142818735
257 RY*(19)C10 375 0.000007802 - 3.174807293
258 RY*(20)C10 376 0.000002785 - 3.211557851
259 RY*(21)C10 377 0.000000183 - 3.143644518
260 RY*(22)C10 378 0.000002525 - 3.338826068
261 RY*(1)H11 379 0.000726763 - 0.966799427
262 RY*(2)H11 380 0.000106939 - 1.926045240
263 RY*(3)H11 381 0.000089575 - 2.263851136
264 RY*(4)H11 382 0.000088810 - 2.104778276
265 RY*(5)H11 383 0.000023902 - 2.486808345
266 RY*(1)H12 384 0.001102320 - 0.684761040
267 RY*(2)H12 385 0.000188577 - 2.067363943
268 RY*(3)H12 386 0.000107383 - 2.092234203
269 RY*(4)H12 387 0.000053163 - 2.417650852
270 RY*(5)H12 388 0.000050001 - 2.498275100
271 RY*(1)H13 389 0.001102320 - 0.684761040
272 RY*(2)H13 390 0.000188577 - 2.067363943
273 RY*(3)H13 391 0.000107383 - 2.092234202
274 RY*(4)H13 392 0.000053163 - 2.417650852
275 RY*(5)H13 393 0.000050001 - 2.498275100
276 RY*(1)H14 394 0.000652741 - 1.297414272
277 RY*(2)H14 395 0.000194616 - 1.938250660
278 RY*(3)H14 396 0.000157277 - 2.076135247
279 RY*(4)H14 397 0.000045865 - 2.614039374
280 RY*(5)H14 398 0.000037699 - 2.614726542
281 RY*(1)H15 399 0.000613034 - 1.145433555
282 RY*(2)H15 400 0.000212851 - 1.927306551
283 RY*(3)H15 401 0.000163552 - 2.127350907
284 RY*(4)H15 402 0.000035862 - 2.687385530
285 RY*(5)H15 403 0.000045506 - 2.566433329
286 RY*(1)H16 404 0.000503094 - 1.208266562
287 RY*(2)H16 405 0.000200696 - 1.923214301
288 RY*(3)H16 406 0.000161532 - 2.151472533
289 RY*(4)H16 407 0.000043145 - 2.586559831
290 RY*(5)H16 408 0.000035964 - 2.670187403
291 RY*(1)H17 409 0.001003263 - 1.520051518
292 RY*(2)H17 410 0.000170964 - 2.002988527
293 RY*(3)H17 411 0.000179934 - 1.988747448
294 RY*(4)H17 412 0.000053233 - 2.520966629
295 RY*(5)H17 413 0.000039666 - 2.665846266
296 RY*(1)H18 414 0.000795325 - 0.844808889
297 RY*(2)H18 415 0.000133634 - 1.919397403
298 RY*(3)H18 416 0.000112610 - 1.922843556
299 RY*(4)H18 417 0.000097132 - 2.213501502
300 RY*(5)H18 418 0.000025994 - 2.539038716
301 RY*(1)H19 419 0.000795325 - 0.844808889
302 RY*(2)H19 420 0.000133634 - 1.919397403
303 RY*(3)H19 421 0.000112610 - 1.922843556
304 RY*(4)H19 422 0.000097132 - 2.213501502
305 RY*(5)H19 423 0.000025994 - 2.539038716
306 RY*(1)H20 424 0.000825908 - 0.754426647
307 RY*(2)H20 425 0.000106159 - 2.077776453
308 RY*(3)H20 426 0.000107443 - 1.881650513
309 RY*(4)H20 427 0.000091758 - 2.033403261
310 RY*(5)H20 428 0.000039219 - 2.716616451
311 RY*(1)O21 429 0.002689943 - 1.070964062
312 RY*(2)O21 430 0.002089895 - 0.560424242
313 RY*(3)O21 431 0.000421606 - 1.910563090
314 RY*(4)O21 432 0.000277254 - 0.827332849
315 RY*(5)O21 433 0.000120197 - 1.701172163
316 RY*(6)O21 434 0.000113881 - 1.611011944
317 RY*(7)O21 435 0.000078254 - 1.788608108
318 RY*(8)O21 436 0.000071831 - 1.891296200
319 RY*(9)O21 437 0.000035967 - 2.820344105
320 RY*(10)O21 438 0.000018484 - 1.368537865
321 RY*(11)O21 439 0.000020254 - 1.777366396
322 RY*(12)O21 440 0.000013039 - 2.743365675
323 RY*(13)O21 441 0.000001772 - 4.767243654
324 RY*(14)O21 442 0.000000795 - 5.874585128
325 RY*(15)O21 443 0.000001185 - 1.585759818
326 RY*(16)O21 444 0.000003518 - 6.592725544
327 RY*(17)O21 445 0.000000036 - 49.503354049
328 RY*(18)O21 446 0.000000044 - 6.626748990
329 RY*(19)O21 447 0.000002173 - 3.510208755
330 RY*(20)O21 448 0.000000828 - 6.792687828
331 RY*(21)O21 449 0.000000565 - 4.933829687
332 RY*(22)O21 450 0.000000467 - 6.690262674
333 RY*(1)H22 451 0.000703401 - 1.914049965
334 RY*(2)H22 452 0.000599651 - 1.825207231
335 RY*(3)H22 453 0.000184740 - 2.601566123
336 RY*(4)H22 454 0.000057032 - 2.518467026
337 RY*(5)H22 455 0.000029101 - 1.968122506
338 BD*(1)C1-C2 0.054880782 - 0.364486719
339 BD*(1)C1-H18 0.005908715 - 0.384112211
340 BD*(1)C1-H19 0.005908715 - 0.384112211
341 BD*(1)C1-H20 0.006182149 - 0.378145439
342 BD*(1)C2-N3 0.079264958 - 0.440984855
343 BD*(1)C2-O21 0.014080153 - 0.608991563
344 BD*(2)C2-O21 0.279340880 - 0.006786247
345 BD*(1)N3-C4 0.031657832 - 0.406000260
346 BD*(1)N3-H22 0.015365281 - 0.395600594
347 BD*(1)C4-C5 0.022148174 - 0.562614276
348 BD*(2)C4-C5 0.377460864 - 0.030374127
349 BD*(1)C4-C9 0.029194795 - 0.555766754
350 BD*(1)C5-C6 0.015287773 - 0.585425659
351 BD*(1)C5-H17 0.015190896 - 0.467125012
352 BD*(1)C6-C7 0.016379050 - 0.583019246
353 BD*(2)C6-C7 0.341804668 - 0.035773449
354 BD*(1)C6-H16 0.013919069 - 0.441771774
355 BD*(1)C7-C8 0.015783540 - 0.578296548
356 BD*(1)C7-H15 0.014003734 - 0.438055270
357 BD*(1)C8-C9 0.020462777 - 0.580090182
358 BD*(2)C8-C9 0.354366445 - 0.033256521
359 BD*(1)C8-H14 0.014346213 - 0.432303650
360 BD*(1)C9-C10 0.016500770 - 0.401213481
361 BD*(1)C10-H11 0.005430651 - 0.393778359
362 BD*(1)C10-H12 0.011657040 - 0.373932684
363 BD*(1)C10-H13 0.011657040 - 0.373932684

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