WebMO Job Summary

385015: C8H10ON(+1) N-protonated acetanilide C1, 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 C8H10NO(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -440.726040389 Hartree
Dipole Moment 6.2462 Debye
Server class (386598)
CPU time 516.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.3516469 0.11179890656
b 0.7588484 0.02531245799
c 0.7213096 0.02406029841

Partial Charges

Atom Symbol Charge
1 C -0.509962  
2 C 0.447451  
3 N -0.363939  
4 C 0.544346  
5 C -0.198402  
6 C -0.101430  
7 C -0.062692  
8 C -0.107559  
9 C -0.195728  
10 H 0.110151  
11 H 0.124967  
12 H 0.126468  
13 H 0.124730  
14 H 0.109142  
15 H 0.303644  
16 H 0.308344  
17 O -0.226819  
18 H 0.206763  
19 H 0.183990  
20 H 0.176534  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.34413
2 - 2 - -14.61196
3 - 2 - -10.50361
4 - 2 - -10.38803
5 - 2 - -10.37161
6 - 2 - -10.33846
7 - 2 - -10.33818
8 - 2 - -10.32414
9 - 2 - -10.32395
10 - 2 - -10.32013
11 - 2 - -1.29453
12 - 2 - -1.17385
13 - 2 - -1.01677
14 - 2 - -0.95696
15 - 2 - -0.91157
16 - 2 - -0.90345
17 - 2 - -0.79652
18 - 2 - -0.78417
19 - 2 - -0.77466
20 - 2 - -0.73494
21 - 2 - -0.70901
22 - 2 - -0.69388
23 - 2 - -0.65439
24 - 2 - -0.64453
25 - 2 - -0.64079
26 - 2 - -0.60855
27 - 2 - -0.59901
28 - 2 - -0.58815
29 - 2 - -0.58297
30 - 2 - -0.57712
31 - 2 - -0.52903
32 - 2 - -0.51483
33 - 2 - -0.50567
34 - 2 - -0.49635
35 - 2 - -0.41379
36 - 2 - -0.41207
37 - 0 - -0.22419
38 - 0 - -0.18339
39 - 0 - -0.1768
40 - 0 - -0.16876
41 - 0 - -0.12848
42 - 0 - -0.11497
43 - 0 - -0.11035
44 - 0 - -0.09959
45 - 0 - -0.08765
46 - 0 - -0.0762
47 - 0 - -0.07188
48 - 0 - -0.06615
49 - 0 - -0.06514
50 - 0 - -0.06029
51 - 0 - -0.05384
52 - 0 - -0.04786
53 - 0 - -0.03843
54 - 0 - -0.02874
55 - 0 - -0.02711
56 - 0 - -0.02275
57 - 0 - -0.01995
58 - 0 - -0.01065
59 - 0 - -0.00219
60 - 0 - 0.00471
61 - 0 - 0.0085
62 - 0 - 0.01552
63 - 0 - 0.01924
64 - 0 - 0.02143
65 - 0 - 0.03682
66 - 0 - 0.03965
67 - 0 - 0.05149
68 - 0 - 0.05178
69 - 0 - 0.05862
70 - 0 - 0.06291
71 - 0 - 0.0686
72 - 0 - 0.07306
73 - 0 - 0.07664
74 - 0 - 0.07994
75 - 0 - 0.08448
76 - 0 - 0.08765
77 - 0 - 0.09256
78 - 0 - 0.09371
79 - 0 - 0.10301
80 - 0 - 0.11145
81 - 0 - 0.1181
82 - 0 - 0.11876
83 - 0 - 0.1204
84 - 0 - 0.1329
85 - 0 - 0.13981
86 - 0 - 0.1422
87 - 0 - 0.15407
88 - 0 - 0.16376
89 - 0 - 0.16595
90 - 0 - 0.1791
91 - 0 - 0.18332
92 - 0 - 0.18746
93 - 0 - 0.19871
94 - 0 - 0.20272
95 - 0 - 0.20713
96 - 0 - 0.2207
97 - 0 - 0.25723
98 - 0 - 0.2602
99 - 0 - 0.28744
100 - 0 - 0.29361
101 - 0 - 0.30394
102 - 0 - 0.30938
103 - 0 - 0.33605
104 - 0 - 0.35534
105 - 0 - 0.3666
106 - 0 - 0.36874
107 - 0 - 0.38177
108 - 0 - 0.38317
109 - 0 - 0.39193
110 - 0 - 0.39516
111 - 0 - 0.40262
112 - 0 - 0.41473
113 - 0 - 0.4179
114 - 0 - 0.4239
115 - 0 - 0.4354
116 - 0 - 0.44872
117 - 0 - 0.45478
118 - 0 - 0.46637
119 - 0 - 0.47357
120 - 0 - 0.48883
121 - 0 - 0.49787
122 - 0 - 0.50475
123 - 0 - 0.51144
124 - 0 - 0.51826
125 - 0 - 0.51981
126 - 0 - 0.52684
127 - 0 - 0.53389
128 - 0 - 0.54376
129 - 0 - 0.55131
130 - 0 - 0.55907
131 - 0 - 0.56588
132 - 0 - 0.58043
133 - 0 - 0.59438
134 - 0 - 0.60542
135 - 0 - 0.61553
136 - 0 - 0.61789
137 - 0 - 0.63185
138 - 0 - 0.63625
139 - 0 - 0.64736
140 - 0 - 0.65729
141 - 0 - 0.67838
142 - 0 - 0.68018
143 - 0 - 0.682
144 - 0 - 0.6888
145 - 0 - 0.69136
146 - 0 - 0.70845
147 - 0 - 0.70994
148 - 0 - 0.72153
149 - 0 - 0.76257
150 - 0 - 0.79427
151 - 0 - 0.81742
152 - 0 - 0.82013
153 - 0 - 0.85404
154 - 0 - 0.8656
155 - 0 - 0.89589
156 - 0 - 0.90113
157 - 0 - 0.92267
158 - 0 - 0.94021
159 - 0 - 0.95769
160 - 0 - 0.97587
161 - 0 - 0.98582
162 - 0 - 0.99369
163 - 0 - 1.02845
164 - 0 - 1.04183
165 - 0 - 1.06066
166 - 0 - 1.09304
167 - 0 - 1.0955
168 - 0 - 1.10113
169 - 0 - 1.12173
170 - 0 - 1.13697
171 - 0 - 1.1449
172 - 0 - 1.17203
173 - 0 - 1.17763
174 - 0 - 1.19694
175 - 0 - 1.20579
176 - 0 - 1.20985
177 - 0 - 1.22135
178 - 0 - 1.24642
179 - 0 - 1.2627
180 - 0 - 1.28337
181 - 0 - 1.29949
182 - 0 - 1.31467
183 - 0 - 1.35586
184 - 0 - 1.36996
185 - 0 - 1.37903
186 - 0 - 1.40915
187 - 0 - 1.41194
188 - 0 - 1.42632
189 - 0 - 1.43556
190 - 0 - 1.45436
191 - 0 - 1.48439
192 - 0 - 1.48946
193 - 0 - 1.52797
194 - 0 - 1.54475
195 - 0 - 1.57264
196 - 0 - 1.58769
197 - 0 - 1.59313
198 - 0 - 1.63223
199 - 0 - 1.64533
200 - 0 - 1.67548
201 - 0 - 1.72358
202 - 0 - 1.7553
203 - 0 - 1.77076
204 - 0 - 1.80294
205 - 0 - 1.80848
206 - 0 - 1.82829
207 - 0 - 1.85015
208 - 0 - 1.90355
209 - 0 - 1.92464
210 - 0 - 1.99716
211 - 0 - 2.04768
212 - 0 - 2.04905
213 - 0 - 2.05967
214 - 0 - 2.11002
215 - 0 - 2.13959
216 - 0 - 2.15668
217 - 0 - 2.19315
218 - 0 - 2.19613
219 - 0 - 2.20701
220 - 0 - 2.22234
221 - 0 - 2.29927
222 - 0 - 2.32269
223 - 0 - 2.3356
224 - 0 - 2.42894
225 - 0 - 2.44715
226 - 0 - 2.45981
227 - 0 - 2.47413
228 - 0 - 2.50665
229 - 0 - 2.52256
230 - 0 - 2.52843
231 - 0 - 2.53547
232 - 0 - 2.54737
233 - 0 - 2.60921
234 - 0 - 2.61142
235 - 0 - 2.63692
236 - 0 - 2.64128
237 - 0 - 2.64425
238 - 0 - 2.68198
239 - 0 - 2.69658
240 - 0 - 2.69855
241 - 0 - 2.72927
242 - 0 - 2.73081
243 - 0 - 2.77594
244 - 0 - 2.81904
245 - 0 - 2.84047
246 - 0 - 2.86971
247 - 0 - 2.90133
248 - 0 - 2.93786
249 - 0 - 2.9497
250 - 0 - 2.97104
251 - 0 - 2.99393
252 - 0 - 3.02586
253 - 0 - 3.04347
254 - 0 - 3.04604
255 - 0 - 3.05465
256 - 0 - 3.11287
257 - 0 - 3.11858
258 - 0 - 3.13783
259 - 0 - 3.14307
260 - 0 - 3.14882
261 - 0 - 3.17825
262 - 0 - 3.18121
263 - 0 - 3.18981
264 - 0 - 3.23622
265 - 0 - 3.24171
266 - 0 - 3.25552
267 - 0 - 3.27777
268 - 0 - 3.29123
269 - 0 - 3.30177
270 - 0 - 3.32449
271 - 0 - 3.32947
272 - 0 - 3.33198
273 - 0 - 3.38473
274 - 0 - 3.41985
275 - 0 - 3.42309
276 - 0 - 3.42898
277 - 0 - 3.45404
278 - 0 - 3.46686
279 - 0 - 3.48136
280 - 0 - 3.49612
281 - 0 - 3.50914
282 - 0 - 3.5886
283 - 0 - 3.60176
284 - 0 - 3.61588
285 - 0 - 3.6255
286 - 0 - 3.68622
287 - 0 - 3.6991
288 - 0 - 3.73034
289 - 0 - 3.75444
290 - 0 - 3.75692
291 - 0 - 3.78731
292 - 0 - 3.80147
293 - 0 - 3.80805
294 - 0 - 3.87562
295 - 0 - 3.94233
296 - 0 - 4.01188
297 - 0 - 4.07841
298 - 0 - 4.13072
299 - 0 - 4.19943
300 - 0 - 4.34252
301 - 0 - 4.36952
302 - 0 - 4.4729
303 - 0 - 4.59865
304 - 0 - 4.60459
305 - 0 - 4.67348
306 - 0 - 4.87143
307 - 0 - 4.89398
308 - 0 - 4.90055
309 - 0 - 4.9273
310 - 0 - 5.03345
311 - 0 - 5.0582
312 - 0 - 5.15469
313 - 0 - 5.18446
314 - 0 - 5.25247
315 - 0 - 5.86507
316 - 0 - 6.62367
317 - 0 - 6.66259
318 - 0 - 6.866
319 - 0 - 7.02808
320 - 0 - 7.05311
321 - 0 - 23.47156
322 - 0 - 23.79683
323 - 0 - 23.82294
324 - 0 - 23.85254
325 - 0 - 23.88716
326 - 0 - 23.9304
327 - 0 - 23.9434
328 - 0 - 23.99575
329 - 0 - 35.44798
330 - 0 - 49.81111
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.69732  
2 C 0.75524  
3 N -0.62998  
4 C 0.09257  
5 C -0.21120  
6 C -0.16244  
7 C -0.15774  
8 C -0.16226  
9 C -0.20877  
10 H 0.22193  
11 H 0.23220  
12 H 0.23164  
13 H 0.23209  
14 H 0.22109  
15 H 0.43352  
16 H 0.43487  
17 O -0.40983  
18 H 0.27477  
19 H 0.25689  
20 H 0.25275  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999199969 - -10.230097095
2 C1 Val(2S) 1.125495230 - -0.467389302
3 C1 Ryd(4S) 0.000312943 - 0.904148379
4 C1 Ryd(3S) 0.000123557 - 0.505046848
5 C1 Ryd(5S) 0.000001795 - 23.158706473
6 C1 Val(2p) 1.083955048 - -0.308191915
7 C1 Ryd(4p) 0.001887743 - 0.397000153
8 C1 Ryd(3p) 0.000277853 - 0.171616798
9 C1 Ryd(5p) 0.000099506 - 2.773501379
10 C1 Val(2p) 1.227268604 - -0.307935735
11 C1 Ryd(4p) 0.000335590 - 0.374333633
12 C1 Ryd(3p) 0.000039070 - 0.118544544
13 C1 Ryd(5p) 0.000010884 - 2.878202277
14 C1 Val(2p) 1.248520902 - -0.307748262
15 C1 Ryd(4p) 0.001923917 - 0.426529248
16 C1 Ryd(3p) 0.000144084 - 0.188129908
17 C1 Ryd(5p) 0.000015671 - 2.911134386
18 C1 Ryd(3d) 0.000394211 - 1.018125476
19 C1 Ryd(4d) 0.000201627 - 2.762338840
20 C1 Ryd(3d) 0.000924920 - 1.389373701
21 C1 Ryd(4d) 0.000125467 - 3.043797656
22 C1 Ryd(3d) 0.002069543 - 1.294811166
23 C1 Ryd(4d) 0.000014510 - 2.991363895
24 C1 Ryd(3d) 0.002475659 - 1.507487827
25 C1 Ryd(4d) 0.000049425 - 3.109761293
26 C1 Ryd(3d) 0.001399446 - 1.222836666
27 C1 Ryd(4d) 0.000050287 - 2.922827005
28 C2 Cor(1S) 1.999412811 - -10.390418932
29 C2 Val(2S) 0.855843770 - -0.400864490
30 C2 Ryd(3S) 0.005304316 - 0.514329779
31 C2 Ryd(4S) 0.000152123 - 3.793828014
32 C2 Ryd(5S) 0.000029852 - 19.406925029
33 C2 Val(2p) 0.877856645 - -0.258652301
34 C2 Ryd(4p) 0.006220392 - 1.066799704
35 C2 Ryd(3p) 0.000329804 - 0.422259070
36 C2 Ryd(5p) 0.000169357 - 2.276137258
37 C2 Val(2p) 0.736097653 - -0.334451761
38 C2 Ryd(4p) 0.001244851 - 0.562684679
39 C2 Ryd(3p) 0.000352922 - 0.287147173
40 C2 Ryd(5p) 0.000125716 - 2.244083491
41 C2 Val(2p) 0.740289702 - -0.211033943
42 C2 Ryd(4p) 0.015021917 - 0.782155564
43 C2 Ryd(3p) 0.000732013 - 0.335747261
44 C2 Ryd(5p) 0.000100510 - 2.452979406
45 C2 Ryd(4d) 0.000562878 - 2.422674520
46 C2 Ryd(3d) 0.000033017 - 2.243468267
47 C2 Ryd(4d) 0.001931620 - 3.064731253
48 C2 Ryd(3d) 0.000020300 - 2.871426723
49 C2 Ryd(4d) 0.000980056 - 2.643405690
50 C2 Ryd(3d) 0.000040435 - 2.336761415
51 C2 Ryd(4d) 0.000452096 - 2.650924138
52 C2 Ryd(3d) 0.000093467 - 2.560526651
53 C2 Ryd(4d) 0.001312943 - 3.032181928
54 C2 Ryd(3d) 0.000052312 - 2.688818382
55 N3 Cor(1S) 1.999410294 - -14.435034821
56 N3 Val(2S) 1.366334458 - -0.862756708
57 N3 Ryd(3S) 0.000412286 - 0.966063326
58 N3 Ryd(4S) 0.000295967 - 1.390218995
59 N3 Ryd(5S) 0.000001016 - 34.845792681
60 N3 Val(2p) 1.378128664 - -0.495445141
61 N3 Ryd(3p) 0.003155087 - 0.584823785
62 N3 Ryd(4p) 0.000719335 - 0.644861284
63 N3 Ryd(5p) 0.000056367 - 4.076553198
64 N3 Val(2p) 1.433863349 - -0.499526188
65 N3 Ryd(4p) 0.003157441 - 0.625118853
66 N3 Ryd(3p) 0.000269643 - 0.527698487
67 N3 Ryd(5p) 0.000030922 - 4.289676884
68 N3 Val(2p) 1.432246530 - -0.502338828
69 N3 Ryd(3p) 0.001867548 - 0.411435351
70 N3 Ryd(4p) 0.000250027 - 0.491353146
71 N3 Ryd(5p) 0.000015887 - 3.978166156
72 N3 Ryd(3d) 0.000594953 - 1.170212483
73 N3 Ryd(4d) 0.000091511 - 4.643634818
74 N3 Ryd(3d) 0.002157947 - 1.314550963
75 N3 Ryd(4d) 0.000145010 - 4.828511132
76 N3 Ryd(3d) 0.003240970 - 1.388304880
77 N3 Ryd(4d) 0.000040328 - 4.780612731
78 N3 Ryd(3d) 0.002571828 - 1.413910068
79 N3 Ryd(4d) 0.000027673 - 4.792699938
80 N3 Ryd(3d) 0.000843857 - 1.193117403
81 N3 Ryd(4d) 0.000051683 - 4.705438384
82 C4 Cor(1S) 1.998881261 - -10.248724611
83 C4 Val(2S) 0.847550330 - -0.314760297
84 C4 Ryd(3S) 0.001193847 - 0.940942276
85 C4 Ryd(4S) 0.000292384 - 1.996309676
86 C4 Ryd(5S) 0.000017762 - 20.183313576
87 C4 Val(2p) 0.818877343 - -0.224378734
88 C4 Ryd(4p) 0.005583217 - 0.993518843
89 C4 Ryd(3p) 0.000256845 - 0.776479963
90 C4 Ryd(5p) 0.000107587 - 2.920974154
91 C4 Val(2p) 1.123406675 - -0.249197973
92 C4 Ryd(4p) 0.004571878 - 0.907331029
93 C4 Ryd(3p) 0.000533306 - 0.675007257
94 C4 Ryd(5p) 0.000154803 - 3.032375721
95 C4 Val(2p) 1.095362534 - -0.290832077
96 C4 Ryd(3p) 0.003765400 - 0.482762918
97 C4 Ryd(4p) 0.000395791 - 0.568554326
98 C4 Ryd(5p) 0.000079870 - 2.424953550
99 C4 Ryd(3d) 0.000761182 - 2.218516769
100 C4 Ryd(4d) 0.000686911 - 3.185625489
101 C4 Ryd(3d) 0.000752486 - 1.299124975
102 C4 Ryd(4d) 0.000317678 - 3.170552254
103 C4 Ryd(3d) 0.000162781 - 1.274977349
104 C4 Ryd(4d) 0.000523980 - 3.062504376
105 C4 Ryd(3d) 0.000884640 - 2.332370095
106 C4 Ryd(4d) 0.000855390 - 3.179339827
107 C4 Ryd(3d) 0.001163296 - 1.576885958
108 C4 Ryd(4d) 0.000289905 - 3.198822025
109 C5 Cor(1S) 1.998999115 - -10.188249411
110 C5 Val(2S) 0.941638277 - -0.319278484
111 C5 Ryd(4S) 0.001554172 - 0.974865636
112 C5 Ryd(3S) 0.000106049 - 0.636719957
113 C5 Ryd(5S) 0.000013683 - 21.564497084
114 C5 Val(2p) 1.106506939 - -0.225810101
115 C5 Ryd(4p) 0.004591088 - 0.838593130
116 C5 Ryd(3p) 0.000341605 - 0.347911047
117 C5 Ryd(5p) 0.000141813 - 3.174634665
118 C5 Val(2p) 1.136726809 - -0.219256805
119 C5 Ryd(4p) 0.004606084 - 0.982796470
120 C5 Ryd(3p) 0.000322412 - 0.326197044
121 C5 Ryd(5p) 0.000119608 - 3.206564358
122 C5 Val(2p) 1.008129016 - -0.264288023
123 C5 Ryd(4p) 0.001580759 - 0.440799600
124 C5 Ryd(3p) 0.000432881 - 0.226097323
125 C5 Ryd(5p) 0.000042728 - 2.681205730
126 C5 Ryd(3d) 0.000932555 - 1.810842397
127 C5 Ryd(4d) 0.000749950 - 3.454580714
128 C5 Ryd(3d) 0.000630104 - 1.391890910
129 C5 Ryd(4d) 0.000141944 - 3.074977568
130 C5 Ryd(3d) 0.000418197 - 1.229945240
131 C5 Ryd(4d) 0.000131939 - 3.020433445
132 C5 Ryd(3d) 0.000606263 - 1.867361399
133 C5 Ryd(4d) 0.000350485 - 3.450158128
134 C5 Ryd(3d) 0.001304646 - 1.491838600
135 C5 Ryd(4d) 0.000076630 - 3.176799878
136 C6 Cor(1S) 1.999162882 - -10.177945676
137 C6 Val(2S) 0.955285116 - -0.313608968
138 C6 Ryd(3S) 0.001306634 - 1.149262824
139 C6 Ryd(4S) 0.000101191 - 1.261056216
140 C6 Ryd(5S) 0.000004323 - 20.704425135
141 C6 Val(2p) 1.062039961 - -0.196521496
142 C6 Ryd(4p) 0.004397996 - 0.765500310
143 C6 Ryd(3p) 0.000344771 - 0.338067579
144 C6 Ryd(5p) 0.000137997 - 3.209067398
145 C6 Val(2p) 1.159158882 - -0.200265545
146 C6 Ryd(4p) 0.006867128 - 0.917378756
147 C6 Ryd(3p) 0.000224715 - 0.262874446
148 C6 Ryd(5p) 0.000088245 - 3.315914089
149 C6 Val(2p) 0.966987013 - -0.245046797
150 C6 Ryd(4p) 0.001067937 - 0.447155594
151 C6 Ryd(3p) 0.000230860 - 0.236892848
152 C6 Ryd(5p) 0.000032341 - 2.647023147
153 C6 Ryd(3d) 0.000738161 - 1.991873168
154 C6 Ryd(4d) 0.000592730 - 3.365572312
155 C6 Ryd(3d) 0.000548203 - 1.490264741
156 C6 Ryd(4d) 0.000133888 - 2.970809441
157 C6 Ryd(3d) 0.000422895 - 1.312366156
158 C6 Ryd(4d) 0.000097711 - 2.863160501
159 C6 Ryd(3d) 0.000786551 - 1.934810457
160 C6 Ryd(4d) 0.000473944 - 3.345350793
161 C6 Ryd(3d) 0.001125872 - 1.604003494
162 C6 Ryd(4d) 0.000085244 - 3.049697080
163 C7 Cor(1S) 1.999157022 - -10.173888213
164 C7 Val(2S) 0.959779116 - -0.310992333
165 C7 Ryd(4S) 0.001111626 - 0.985738667
166 C7 Ryd(3S) 0.000113045 - 0.782627328
167 C7 Ryd(5S) 0.000010211 - 21.505853844
168 C7 Val(2p) 1.165198029 - -0.200182928
169 C7 Ryd(4p) 0.006365550 - 0.936241586
170 C7 Ryd(3p) 0.000230472 - 0.288080217
171 C7 Ryd(5p) 0.000048427 - 3.266607891
172 C7 Val(2p) 1.053365515 - -0.186618084
173 C7 Ryd(4p) 0.004205486 - 0.711450152
174 C7 Ryd(3p) 0.000514895 - 0.381839470
175 C7 Ryd(5p) 0.000187440 - 3.253719794
176 C7 Val(2p) 0.961078795 - -0.241152937
177 C7 Ryd(4p) 0.001097991 - 0.461592934
178 C7 Ryd(3p) 0.000193997 - 0.238276215
179 C7 Ryd(5p) 0.000024826 - 2.641850978
180 C7 Ryd(3d) 0.000829079 - 1.905743233
181 C7 Ryd(4d) 0.000375064 - 3.287481468
182 C7 Ryd(3d) 0.000657381 - 1.355707858
183 C7 Ryd(4d) 0.000103262 - 2.866545997
184 C7 Ryd(3d) 0.000269767 - 1.429160704
185 C7 Ryd(4d) 0.000122376 - 2.900625039
186 C7 Ryd(3d) 0.000770222 - 2.104035518
187 C7 Ryd(4d) 0.000710805 - 3.366644767
188 C7 Ryd(3d) 0.001152408 - 1.654329467
189 C7 Ryd(4d) 0.000066597 - 3.005120225
190 C8 Cor(1S) 1.999162436 - -10.177765819
191 C8 Val(2S) 0.955342825 - -0.313408583
192 C8 Ryd(3S) 0.001302084 - 1.150451029
193 C8 Ryd(4S) 0.000100640 - 1.282932508
194 C8 Ryd(5S) 0.000004166 - 20.684171258
195 C8 Val(2p) 1.063943629 - -0.196464566
196 C8 Ryd(4p) 0.004444339 - 0.770691311
197 C8 Ryd(3p) 0.000349131 - 0.334009135
198 C8 Ryd(5p) 0.000135076 - 3.209749155
199 C8 Val(2p) 1.160903434 - -0.200238108
200 C8 Ryd(4p) 0.006888303 - 0.923808066
201 C8 Ryd(3p) 0.000220095 - 0.258906181
202 C8 Ryd(5p) 0.000087763 - 3.315574706
203 C8 Val(2p) 0.963108792 - -0.244543102
204 C8 Ryd(4p) 0.000986106 - 0.437925843
205 C8 Ryd(3p) 0.000240378 - 0.242188021
206 C8 Ryd(5p) 0.000035756 - 2.647756452
207 C8 Ryd(3d) 0.000719751 - 1.964170008
208 C8 Ryd(4d) 0.000604237 - 3.368782407
209 C8 Ryd(3d) 0.000566009 - 1.518945787
210 C8 Ryd(4d) 0.000135630 - 2.970628639
211 C8 Ryd(3d) 0.000450624 - 1.332693040
212 C8 Ryd(4d) 0.000071024 - 2.859092223
213 C8 Ryd(3d) 0.000794787 - 1.929548604
214 C8 Ryd(4d) 0.000471932 - 3.342925171
215 C8 Ryd(3d) 0.001097967 - 1.585171932
216 C8 Ryd(4d) 0.000097719 - 3.060068609
217 C9 Cor(1S) 1.998997951 - -10.187942604
218 C9 Val(2S) 0.941719740 - -0.318838750
219 C9 Ryd(4S) 0.001603279 - 0.954775014
220 C9 Ryd(3S) 0.000105868 - 0.645090145
221 C9 Ryd(5S) 0.000014309 - 21.574406457
222 C9 Val(2p) 1.103595604 - -0.224866562
223 C9 Ryd(4p) 0.004621220 - 0.834161028
224 C9 Ryd(3p) 0.000340069 - 0.348828864
225 C9 Ryd(5p) 0.000143277 - 3.176756889
226 C9 Val(2p) 1.134601028 - -0.218498524
227 C9 Ryd(4p) 0.004579732 - 0.974640464
228 C9 Ryd(3p) 0.000322154 - 0.324617854
229 C9 Ryd(5p) 0.000119682 - 3.214049575
230 C9 Val(2p) 1.010524086 - -0.264118473
231 C9 Ryd(4p) 0.001643127 - 0.452989659
232 C9 Ryd(3p) 0.000415264 - 0.222889722
233 C9 Ryd(5p) 0.000038960 - 2.686830023
234 C9 Ryd(3d) 0.000949984 - 1.831470442
235 C9 Ryd(4d) 0.000748064 - 3.459672138
236 C9 Ryd(3d) 0.000637712 - 1.354987615
237 C9 Ryd(4d) 0.000138664 - 3.084985220
238 C9 Ryd(3d) 0.000399291 - 1.190788008
239 C9 Ryd(4d) 0.000149951 - 3.028565710
240 C9 Ryd(3d) 0.000627159 - 1.865369551
241 C9 Ryd(4d) 0.000352806 - 3.465477068
242 C9 Ryd(3d) 0.001313990 - 1.501944429
243 C9 Ryd(4d) 0.000070976 - 3.178458682
244 H10 Val(1S) 0.776705440 - -0.111013917
245 H10 Ryd(2S) 0.000566437 - 1.166539378
246 H10 Ryd(3S) 0.000127582 - 1.611749327
247 H10 Ryd(2p) 0.000124470 - 2.452167400
248 H10 Ryd(2p) 0.000348626 - 2.679699748
249 H10 Ryd(2p) 0.000201947 - 1.875511155
250 H11 Val(1S) 0.766550645 - -0.074725063
251 H11 Ryd(2S) 0.000433391 - 0.906380532
252 H11 Ryd(3S) 0.000166488 - 1.883811179
253 H11 Ryd(2p) 0.000143464 - 2.459964412
254 H11 Ryd(2p) 0.000319370 - 2.679432678
255 H11 Ryd(2p) 0.000184820 - 1.849610680
256 H12 Val(1S) 0.767276270 - -0.068647540
257 H12 Ryd(2S) 0.000288910 - 0.918921005
258 H12 Ryd(3S) 0.000160294 - 1.899773201
259 H12 Ryd(2p) 0.000377857 - 2.697845984
260 H12 Ryd(2p) 0.000048668 - 2.426706055
261 H12 Ryd(2p) 0.000208560 - 1.878658673
262 H13 Val(1S) 0.766660559 - -0.075017759
263 H13 Ryd(2S) 0.000437739 - 0.903111095
264 H13 Ryd(3S) 0.000166746 - 1.885348264
265 H13 Ryd(2p) 0.000137695 - 2.454211901
266 H13 Ryd(2p) 0.000314104 - 2.673934788
267 H13 Ryd(2p) 0.000196058 - 1.859468248
268 H14 Val(1S) 0.777553816 - -0.112328337
269 H14 Ryd(2S) 0.000557397 - 1.161394395
270 H14 Ryd(3S) 0.000127885 - 1.621771159
271 H14 Ryd(2p) 0.000128682 - 2.454289234
272 H14 Ryd(2p) 0.000354012 - 2.682107402
273 H14 Ryd(2p) 0.000189798 - 1.866139762
274 H15 Val(1S) 0.564955975 - -0.149089561
275 H15 Ryd(2S) 0.000743233 - 0.933393156
276 H15 Ryd(3S) 0.000180936 - 1.772282770
277 H15 Ryd(2p) 0.000195254 - 1.983853102
278 H15 Ryd(2p) 0.000194795 - 2.429388941
279 H15 Ryd(2p) 0.000213677 - 2.110024552
280 H16 Val(1S) 0.563632167 - -0.149392919
281 H16 Ryd(2S) 0.000723235 - 0.954931161
282 H16 Ryd(3S) 0.000173309 - 1.756908250
283 H16 Ryd(2p) 0.000193386 - 1.982516991
284 H16 Ryd(2p) 0.000176038 - 2.340312452
285 H16 Ryd(2p) 0.000233149 - 2.200323983
286 O17 Cor(1S) 1.999702804 - -19.052418228
287 O17 Val(2S) 1.683875638 - -1.114537729
288 O17 Ryd(4S) 0.000802751 - 1.614886879
289 O17 Ryd(3S) 0.000097229 - 1.121348441
290 O17 Ryd(5S) 0.000000455 - 49.264255307
291 O17 Val(2p) 1.742273487 - -0.481824902
292 O17 Ryd(3p) 0.002875293 - 0.539884848
293 O17 Ryd(4p) 0.000103356 - 1.187047135
294 O17 Ryd(5p) 0.000018490 - 4.924389622
295 O17 Val(2p) 1.326269205 - -0.461827217
296 O17 Ryd(3p) 0.000725259 - 0.432684549
297 O17 Ryd(4p) 0.000043320 - 0.906894477
298 O17 Ryd(5p) 0.000015624 - 4.676684446
299 O17 Val(2p) 1.626010721 - -0.525198718
300 O17 Ryd(3p) 0.000736401 - 0.502157047
301 O17 Ryd(4p) 0.000191715 - 1.296540254
302 O17 Ryd(5p) 0.000058292 - 5.048887572
303 O17 Ryd(3d) 0.001074919 - 1.332510038
304 O17 Ryd(4d) 0.000004676 - 6.553294951
305 O17 Ryd(3d) 0.007962743 - 1.722473005
306 O17 Ryd(4d) 0.000045054 - 6.790013276
307 O17 Ryd(3d) 0.006224728 - 1.448079767
308 O17 Ryd(4d) 0.000016465 - 6.662146069
309 O17 Ryd(3d) 0.001130917 - 1.413522511
310 O17 Ryd(4d) 0.000012158 - 6.597583929
311 O17 Ryd(3d) 0.009518326 - 1.806008050
312 O17 Ryd(4d) 0.000044581 - 6.821814882
313 H18 Val(1S) 0.723999988 - -0.122932308
314 H18 Ryd(2S) 0.000638842 - 0.760004926
315 H18 Ryd(3S) 0.000081984 - 1.682299617
316 H18 Ryd(2p) 0.000154531 - 2.204417662
317 H18 Ryd(2p) 0.000149987 - 1.745392416
318 H18 Ryd(2p) 0.000202437 - 2.291970102
319 H19 Val(1S) 0.741981701 - -0.154990377
320 H19 Ryd(2S) 0.000601046 - 0.484687889
321 H19 Ryd(3S) 0.000082167 - 1.945176734
322 H19 Ryd(2p) 0.000107023 - 1.817919013
323 H19 Ryd(2p) 0.000201967 - 2.466561860
324 H19 Ryd(2p) 0.000135807 - 1.876255996
325 H20 Val(1S) 0.746140228 - -0.155850738
326 H20 Ryd(2S) 0.000584783 - 0.473566496
327 H20 Ryd(3S) 0.000079717 - 1.953793067
328 H20 Ryd(2p) 0.000117011 - 1.850187849
329 H20 Ryd(2p) 0.000158841 - 2.135328400
330 H20 Ryd(2p) 0.000166925 - 2.181603504

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.44%)p2.77(73.33%)d0.01(0.23%) 0.995774059 - -0.326601347
2 BD(1)C2(C1) 2s(44.36%)p1.25(55.61%)d0.00(0.03%) 1.032072585 - -0.358956144
3 BD(1)C1(H18) 1s(25.57%)p2.91(74.34%)d0.00(0.09%) 1.254184643 - -0.348277201
4 BD(1)H18(C1) 18s(99.98%)p0.00(0.02%) 0.724177547 - -0.121404162
5 BD(1)C1(H19) 1s(23.89%)p3.18(75.97%)d0.01(0.14%) 1.222501424 - -0.349893634
6 BD(1)H19(C1) 19s(99.98%)p0.00(0.02%) 0.742151206 - -0.153731197
7 BD(1)C1(H20) 1s(24.07%)p3.15(75.79%)d0.01(0.14%) 1.221919249 - -0.349478631
8 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.746313437 - -0.154587882
9 BD(1)C2(N3) 2s(21.24%)p3.70(78.66%)d0.00(0.11%) 0.773827832 - -0.335392966
10 BD(1)N3(C2) 3s(22.72%)p3.40(77.20%)d0.00(0.08%) 1.447514879 - -0.591717750
11 BD(1)C2(O17) 2s(34.47%)p1.90(65.40%)d0.00(0.13%) 0.674919242 - -0.133961651
12 BD(1)O17(C2) 17s(45.41%)p1.19(53.97%)d0.01(0.63%) 1.334492865 - -0.756613188
13 BD(2)C2(O17) 2s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.735821628 - -0.335142066
14 BD(2)O17(C2) 17s(0.00%)p1.00(99.48%)d0.01(0.52%) 1.327329373 - -0.462807890
15 BD(1)N3(C4) 3s(33.77%)p1.96(66.14%)d0.00(0.09%) 1.312486147 - -0.584691559
16 BD(1)C4(N3) 4s(23.07%)p3.33(76.86%)d0.00(0.07%) 0.715534039 - -0.261061348
17 BD(1)N3(H15) 3s(21.86%)p3.57(77.97%)d0.01(0.16%) 1.429584007 - -0.588017436
18 BD(1)H15(N3) 15s(99.97%)p0.00(0.03%) 0.565134008 - -0.145269713
19 BD(1)N3(H16) 3s(21.61%)p3.62(78.22%)d0.01(0.17%) 1.429599573 - -0.587462564
20 BD(1)H16(N3) 16s(99.97%)p0.00(0.03%) 0.563807389 - -0.145632703
21 BD(1)C4(C5) 4s(38.37%)p1.60(61.57%)d0.00(0.06%) 1.026422593 - -0.252380589
22 BD(1)C5(C4) 5s(34.67%)p1.88(65.20%)d0.00(0.13%) 0.969904415 - -0.217146544
23 BD(1)C4(C9) 4s(38.42%)p1.60(61.52%)d0.00(0.06%) 1.026758950 - -0.252293728
24 BD(1)C9(C4) 9s(34.66%)p1.88(65.21%)d0.00(0.13%) 0.969551707 - -0.216628753
25 BD(2)C4(C9) 4s(0.02%)p99.99(99.96%)d0.93(0.02%) 1.120051037 - -0.297864463
26 BD(2)C9(C4) 9s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.998492443 - -0.267179861
27 BD(1)C5(C6) 5s(36.28%)p1.75(63.62%)d0.00(0.10%) 1.017570268 - -0.224941528
28 BD(1)C6(C5) 6s(34.96%)p1.86(64.92%)d0.00(0.12%) 0.969994614 - -0.203262733
29 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.001324280 - -0.269181671
30 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.955399414 - -0.249740898
31 BD(1)C5(H14) 5s(28.90%)p2.46(71.05%)d0.00(0.05%) 1.211862839 - -0.300011942
32 BD(1)H14(C5) 14s(99.96%)p0.00(0.04%) 0.777924940 - -0.110020669
33 BD(1)C6(C7) 6s(35.84%)p1.79(64.05%)d0.00(0.11%) 1.002829242 - -0.208314245
34 BD(1)C7(C6) 7s(35.39%)p1.82(64.50%)d0.00(0.11%) 0.991689372 - -0.202700720
35 BD(1)C6(H13) 6s(29.08%)p2.44(70.88%)d0.00(0.04%) 1.223505407 - -0.276495481
36 BD(1)H13(C6) 13s(99.96%)p0.00(0.04%) 0.767010322 - -0.072979282
37 BD(1)C7(C8) 7s(35.40%)p1.82(64.48%)d0.00(0.11%) 0.991857801 - -0.202608236
38 BD(1)C8(C7) 8s(35.84%)p1.79(64.05%)d0.00(0.11%) 1.002674649 - -0.208066042
39 BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.940859500 - -0.245693211
40 BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.955055608 - -0.250039034
41 BD(1)C7(H12) 7s(29.08%)p2.44(70.87%)d0.00(0.05%) 1.223145482 - -0.270453262
42 BD(1)H12(C7) 12s(99.96%)p0.00(0.04%) 0.767620732 - -0.066727062
43 BD(1)C8(C9) 8s(34.95%)p1.86(64.92%)d0.00(0.12%) 0.970232331 - -0.203177914
44 BD(1)C9(C8) 9s(36.26%)p1.76(63.64%)d0.00(0.10%) 1.017346669 - -0.224538334
45 BD(1)C8(H11) 8s(29.08%)p2.44(70.88%)d0.00(0.04%) 1.223611968 - -0.276304171
46 BD(1)H11(C8) 11s(99.96%)p0.00(0.04%) 0.766900163 - -0.072689590
47 BD(1)C9(H10) 9s(28.93%)p2.46(71.03%)d0.00(0.05%) 1.212576322 - -0.299431404
48 BD(1)H10(C9) 10s(99.95%)p0.00(0.05%) 0.777078218 - -0.108705512
49 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999196485 - -10.230406612
50 CR(1)C2 s(100.00%) 1.999411755 - -10.390261929
51 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999409095 - -14.435385077
52 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998884576 - -10.248805075
53 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999001699 - -10.188597698
54 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999165334 - -10.178129426
55 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999159289 - -10.174140245
56 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999164881 - -10.177950073
57 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999000524 - -10.188292243
58 CR(1)O17 s(100.00%)p0.00(0.00%) 1.999700487 - -19.054048181
59 LP(1)O17 s(54.43%)p0.83(45.41%)d0.00(0.16%) 1.976519568 - -0.889374349
60 LP(2)O17 s(0.12%)p99.99(99.48%)d3.45(0.40%) 1.766852236 - -0.477017710
61 RY*(1)C1 s(1.52%)p61.91(94.32%)d2.73(4.16%) 0.001743878 - 0.498441813
62 RY*(2)C1 s(21.35%)p2.27(48.49%)d1.41(30.16%) 0.000778406 - 0.984061624
63 RY*(3)C1 s(0.22%)p99.99(73.33%)d99.99(26.45%) 0.000378008 - 0.884309734
64 RY*(4)C1 s(2.38%)p19.69(46.87%)d21.32(50.75%) 0.000294861 - 0.790565829
65 RY*(5)C1 s(26.37%)p2.18(57.58%)d0.61(16.04%) 0.000221425 - 0.489417374
66 RY*(6)C1 s(16.13%)p4.75(76.63%)d0.45(7.23%) 0.000097231 - 1.916233313
67 RY*(7)C1 s(0.14%)p99.99(27.71%)d99.99(72.15%) 0.000099946 - 0.743261996
68 RY*(8)C1 s(18.96%)p0.35(6.63%)d3.93(74.41%) 0.000026962 - 1.188937970
69 RY*(9)C1 s(0.10%)p99.99(22.33%)d99.99(77.57%) 0.000031152 - 0.920652193
70 RY*(10)C1 s(11.20%)p6.08(68.07%)d1.85(20.73%) 0.000035564 - 1.028983796
71 RY*(11)C1 s(19.44%)p0.45(8.77%)d3.69(71.79%) 0.000007609 - 1.277285250
72 RY*(12)C1 s(2.69%)p33.94(91.18%)d2.28(6.14%) 0.000000522 - 2.769950104
73 RY*(13)C1 s(48.97%)p1.01(49.25%)d0.04(1.79%) 0.000004214 - 0.583415741
74 RY*(14)C1 s(0.57%)p7.93(4.49%)d99.99(94.94%) 0.000001336 - 2.558113448
75 RY*(15)C1 s(0.02%)p99.99(72.91%)d99.99(27.07%) 0.000003200 - 0.322845800
76 RY*(16)C1 s(4.86%)p1.26(6.13%)d18.32(89.01%) 0.000001821 - 3.143116615
77 RY*(17)C1 s(0.14%)p99.99(94.72%)d36.27(5.13%) 0.000001504 - 2.881614547
78 RY*(18)C1 s(0.14%)p28.92(3.98%)d99.99(95.89%) 0.000001360 - 3.154392617
79 RY*(19)C1 s(26.36%)p1.58(41.58%)d1.22(32.06%) 0.000008244 - 1.063502329
80 RY*(20)C1 s(1.02%)p1.68(1.71%)d95.69(97.27%) 0.000002294 - 3.270986692
81 RY*(21)C1 s(96.94%)p0.02(2.15%)d0.01(0.91%) 0.000000123 - 22.484727955
82 RY*(22)C1 s(0.53%)p3.27(1.72%)d99.99(97.75%) 0.000001940 - 3.098095929
83 RY*(1)C2 s(15.36%)p5.50(84.54%)d0.01(0.10%) 0.018176125 - 0.741134470
84 RY*(2)C2 s(0.64%)p93.73(60.01%)d61.46(39.35%) 0.004941865 - 1.645800753
85 RY*(3)C2 s(7.40%)p6.15(45.54%)d6.36(47.06%) 0.001892977 - 2.004795634
86 RY*(4)C2 s(0.01%)p1.00(48.66%)d1.05(51.33%) 0.001095680 - 1.350945756
87 RY*(5)C2 s(9.23%)p5.14(47.39%)d4.70(43.38%) 0.000929880 - 1.596803000
88 RY*(6)C2 s(48.08%)p0.42(20.20%)d0.66(31.72%) 0.000540694 - 1.432948259
89 RY*(7)C2 s(7.00%)p6.48(45.40%)d6.80(47.59%) 0.000469404 - 1.415215900
90 RY*(8)C2 s(5.80%)p14.65(84.97%)d1.59(9.22%) 0.000234697 - 0.984597130
91 RY*(9)C2 s(0.59%)p63.69(37.55%)d99.99(61.87%) 0.000213729 - 1.382675105
92 RY*(10)C2 s(49.47%)p0.53(26.27%)d0.49(24.26%) 0.000076357 - 2.846217280
93 RY*(11)C2 s(3.54%)p17.39(61.47%)d9.90(35.00%) 0.000049426 - 1.452231586
94 RY*(12)C2 s(15.60%)p2.69(41.92%)d2.72(42.48%) 0.000032443 - 1.619615049
95 RY*(13)C2 s(18.44%)p1.57(28.94%)d2.85(52.62%) 0.000032606 - 6.193496955
96 RY*(14)C2 s(0.64%)p4.37(2.79%)d99.99(96.57%) 0.000005489 - 2.635354857
97 RY*(15)C2 s(83.29%)p0.01(1.02%)d0.19(15.69%) 0.000001091 - 14.511380098
98 RY*(16)C2 s(0.63%)p6.02(3.78%)d99.99(95.59%) 0.000000534 - 2.940342178
99 RY*(17)C2 s(20.96%)p3.31(69.38%)d0.46(9.66%) 0.000004308 - 1.682985937
100 RY*(18)C2 s(0.12%)p38.69(4.75%)d99.99(95.13%) 0.000000657 - 2.827888061
101 RY*(19)C2 s(1.94%)p41.60(80.68%)d8.96(17.38%) 0.000002345 - 3.051940000
102 RY*(20)C2 s(10.19%)p0.66(6.69%)d8.16(83.13%) 0.000003233 - 3.118643934
103 RY*(21)C2 s(0.07%)p99.99(97.46%)d34.97(2.47%) 0.000003682 - 2.520339122
104 RY*(22)C2 s(0.93%)p1.14(1.07%)d99.99(98.00%) 0.000003210 - 2.662937662
105 RY*(1)N3 s(1.96%)p46.98(92.21%)d2.97(5.83%) 0.003605768 - 0.688219916
106 RY*(2)N3 s(0.74%)p99.99(93.02%)d8.39(6.23%) 0.003158618 - 0.674153503
107 RY*(3)N3 s(3.87%)p10.49(40.62%)d14.34(55.51%) 0.001919116 - 0.906703915
108 RY*(4)N3 s(3.14%)p21.79(68.31%)d9.11(28.56%) 0.000853124 - 0.904964206
109 RY*(5)N3 s(0.02%)p99.99(29.74%)d99.99(70.24%) 0.000486584 - 0.894821706
110 RY*(6)N3 s(4.29%)p7.43(31.88%)d14.87(63.83%) 0.000443163 - 1.318794669
111 RY*(7)N3 s(46.67%)p0.31(14.36%)d0.84(38.97%) 0.000266881 - 1.091445225
112 RY*(8)N3 s(6.30%)p1.28(8.08%)d13.59(85.62%) 0.000214936 - 1.665285116
113 RY*(9)N3 s(24.87%)p1.50(37.40%)d1.52(37.73%) 0.000184781 - 1.494907212
114 RY*(10)N3 s(1.27%)p53.01(67.49%)d24.54(31.24%) 0.000129034 - 1.306346899
115 RY*(11)N3 s(14.51%)p2.64(38.33%)d3.25(47.16%) 0.000042893 - 3.001922846
116 RY*(12)N3 s(14.25%)p3.96(56.43%)d2.06(29.32%) 0.000025529 - 1.635843627
117 RY*(13)N3 s(40.24%)p1.30(52.30%)d0.19(7.46%) 0.000020962 - 2.433499996
118 RY*(14)N3 s(0.20%)p25.64(5.08%)d99.99(94.72%) 0.000012183 - 4.235650712
119 RY*(15)N3 s(99.67%)p0.00(0.11%)d0.00(0.23%) 0.000000108 - 35.044390416
120 RY*(16)N3 s(1.11%)p35.57(39.38%)d53.77(59.52%) 0.000001958 - 2.875829067
121 RY*(17)N3 s(27.60%)p1.23(33.93%)d1.39(38.47%) 0.000004672 - 2.100381915
122 RY*(18)N3 s(3.19%)p1.98(6.30%)d28.40(90.51%) 0.000006393 - 4.414520894
123 RY*(19)N3 s(2.31%)p38.25(88.42%)d4.01(9.27%) 0.000004718 - 3.357877780
124 RY*(20)N3 s(1.17%)p1.78(2.08%)d82.95(96.76%) 0.000001787 - 4.695624694
125 RY*(21)N3 s(0.56%)p99.99(92.79%)d11.81(6.64%) 0.000002867 - 4.019264199
126 RY*(22)N3 s(2.10%)p1.06(2.22%)d45.62(95.68%) 0.000000804 - 4.294479130
127 RY*(1)C4 s(0.54%)p99.99(89.42%)d18.42(10.04%) 0.005366185 - 1.074699797
128 RY*(2)C4 s(0.01%)p1.00(92.20%)d0.08(7.79%) 0.004878451 - 1.018151028
129 RY*(3)C4 s(11.83%)p6.12(72.41%)d1.33(15.76%) 0.003872267 - 0.774661894
130 RY*(4)C4 s(44.16%)p0.47(20.77%)d0.79(35.07%) 0.001272451 - 0.817811797
131 RY*(5)C4 s(1.29%)p32.99(42.71%)d43.26(56.00%) 0.001175889 - 2.476332561
132 RY*(6)C4 s(7.87%)p3.00(23.62%)d8.71(68.51%) 0.000919260 - 2.197284657
133 RY*(7)C4 s(0.03%)p99.99(6.31%)d99.99(93.66%) 0.000721785 - 2.450951567
134 RY*(8)C4 s(11.92%)p1.32(15.71%)d6.07(72.36%) 0.000624943 - 1.738936064
135 RY*(9)C4 s(8.92%)p4.06(36.21%)d6.15(54.87%) 0.000270901 - 1.152521636
136 RY*(10)C4 s(8.09%)p6.38(51.58%)d4.98(40.33%) 0.000165289 - 2.355580512
137 RY*(11)C4 s(43.56%)p0.51(22.09%)d0.79(34.35%) 0.000110206 - 4.531169435
138 RY*(12)C4 s(0.20%)p99.99(31.19%)d99.99(68.61%) 0.000118186 - 2.016719761
139 RY*(13)C4 s(25.64%)p1.14(29.30%)d1.76(45.06%) 0.000077495 - 3.494115686
140 RY*(14)C4 s(0.98%)p45.03(44.17%)d55.92(54.85%) 0.000051942 - 2.601872784
141 RY*(15)C4 s(1.70%)p41.91(71.14%)d16.00(27.16%) 0.000052432 - 2.191110854
142 RY*(16)C4 s(6.40%)p8.39(53.75%)d6.22(39.84%) 0.000055163 - 1.700776658
143 RY*(17)C4 s(19.29%)p1.49(28.76%)d2.69(51.95%) 0.000026076 - 1.916536819
144 RY*(18)C4 s(1.15%)p78.19(89.67%)d8.01(9.18%) 0.000000737 - 2.659311408
145 RY*(19)C4 s(88.55%)p0.12(10.55%)d0.01(0.90%) 0.000002006 - 16.117880767
146 RY*(20)C4 s(0.78%)p52.15(40.56%)d75.43(58.67%) 0.000008596 - 2.076708121
147 RY*(21)C4 s(0.08%)p74.31(5.92%)d99.99(94.00%) 0.000002093 - 2.014566063
148 RY*(22)C4 s(17.14%)p1.29(22.04%)d3.55(60.82%) 0.000005534 - 3.008054052
149 RY*(1)C5 s(0.55%)p99.99(86.08%)d24.52(13.37%) 0.005370175 - 1.173313131
150 RY*(2)C5 s(3.55%)p26.67(94.72%)d0.49(1.72%) 0.002184065 - 1.152114157
151 RY*(3)C5 s(20.96%)p2.92(61.21%)d0.85(17.83%) 0.001262548 - 0.738993744
152 RY*(4)C5 s(26.78%)p1.38(36.91%)d1.36(36.31%) 0.001020181 - 1.218969178
153 RY*(5)C5 s(0.33%)p60.00(19.88%)d99.99(79.78%) 0.000533184 - 1.819640991
154 RY*(6)C5 s(9.06%)p4.37(39.60%)d5.67(51.34%) 0.000396755 - 1.517080117
155 RY*(7)C5 s(22.26%)p0.60(13.41%)d2.89(64.32%) 0.000202854 - 1.274615686
156 RY*(8)C5 s(0.66%)p74.64(49.39%)d75.49(49.95%) 0.000167275 - 2.455905058
157 RY*(9)C5 s(45.34%)p0.11(5.04%)d1.09(49.62%) 0.000098452 - 1.301914307
158 RY*(10)C5 s(18.82%)p2.82(53.08%)d1.49(28.10%) 0.000084868 - 2.325635592
159 RY*(11)C5 s(2.78%)p31.96(88.89%)d3.00(8.33%) 0.000055931 - 0.851499648
160 RY*(12)C5 s(4.60%)p5.42(24.91%)d15.34(70.49%) 0.000053957 - 1.457145053
161 RY*(13)C5 s(6.42%)p7.17(46.00%)d7.41(47.58%) 0.000031002 - 2.722498364
162 RY*(14)C5 s(9.09%)p6.17(56.08%)d3.83(34.83%) 0.000031739 - 1.043547434
163 RY*(15)C5 s(91.82%)p0.07(6.74%)d0.02(1.43%) 0.000002092 - 19.761107528
164 RY*(16)C5 s(2.92%)p2.12(6.19%)d31.09(90.89%) 0.000004970 - 2.485530009
165 RY*(17)C5 s(0.12%)p99.99(95.70%)d35.49(4.18%) 0.000001275 - 2.606142589
166 RY*(18)C5 s(1.79%)p2.12(3.80%)d52.76(94.41%) 0.000001213 - 2.918391630
167 RY*(19)C5 s(8.57%)p6.43(55.09%)d4.24(36.34%) 0.000009533 - 1.866022011
168 RY*(20)C5 s(6.37%)p5.32(33.90%)d9.37(59.73%) 0.000008783 - 2.782447838
169 RY*(21)C5 s(17.15%)p1.22(20.87%)d3.61(61.98%) 0.000008239 - 2.721733579
170 RY*(22)C5 s(0.20%)p13.18(2.67%)d99.99(97.13%) 0.000003160 - 3.158459238
171 RY*(1)C6 s(0.31%)p99.99(90.55%)d29.08(9.14%) 0.006513938 - 1.121929180
172 RY*(2)C6 s(0.25%)p99.99(99.27%)d1.98(0.49%) 0.002245334 - 1.175480351
173 RY*(3)C6 s(1.97%)p37.77(74.36%)d12.02(23.67%) 0.000668837 - 0.653807630
174 RY*(4)C6 s(53.41%)p0.16(8.38%)d0.72(38.22%) 0.000658132 - 1.828822998
175 RY*(5)C6 s(3.85%)p10.11(38.87%)d14.89(57.28%) 0.000550320 - 1.520716818
176 RY*(6)C6 s(1.44%)p3.93(5.64%)d64.68(92.92%) 0.000372338 - 2.279736549
177 RY*(7)C6 s(38.61%)p0.30(11.64%)d1.29(49.75%) 0.000196613 - 2.248844322
178 RY*(8)C6 s(10.34%)p1.27(13.18%)d7.40(76.48%) 0.000124623 - 1.728294947
179 RY*(9)C6 s(47.71%)p0.74(35.11%)d0.36(17.18%) 0.000078918 - 0.917691651
180 RY*(10)C6 s(1.16%)p66.91(77.35%)d18.59(21.50%) 0.000039228 - 1.896190826
181 RY*(11)C6 s(1.19%)p48.41(57.66%)d34.54(41.15%) 0.000037284 - 2.052819515
182 RY*(12)C6 s(1.51%)p18.58(28.11%)d46.51(70.37%) 0.000022622 - 2.412709198
183 RY*(13)C6 s(6.10%)p10.89(66.41%)d4.51(27.49%) 0.000004130 - 1.805870006
184 RY*(14)C6 s(22.35%)p0.80(17.78%)d2.68(59.87%) 0.000004598 - 2.341561644
185 RY*(15)C6 s(1.53%)p21.64(33.18%)d42.58(65.28%) 0.000007852 - 1.220087819
186 RY*(16)C6 s(0.01%)p99.99(8.32%)d99.99(91.67%) 0.000003418 - 2.286329866
187 RY*(17)C6 s(7.58%)p6.05(45.90%)d6.14(46.52%) 0.000012394 - 2.248436084
188 RY*(18)C6 s(0.66%)p6.15(4.06%)d99.99(95.28%) 0.000001469 - 2.551040361
189 RY*(19)C6 s(0.07%)p99.99(98.35%)d24.20(1.59%) 0.000001979 - 2.614815386
190 RY*(20)C6 s(2.22%)p30.19(66.97%)d13.89(30.81%) 0.000002816 - 1.067750762
191 RY*(21)C6 s(97.29%)p0.02(1.84%)d0.01(0.87%) 0.000001194 - 20.106362716
192 RY*(22)C6 s(0.58%)p29.82(17.27%)d99.99(82.15%) 0.000001144 - 3.085782157
193 RY*(1)C7 s(1.27%)p70.47(89.80%)d7.00(8.93%) 0.006135874 - 1.147580833
194 RY*(2)C7 s(0.00%)p1.00(99.44%)d0.01(0.56%) 0.002159277 - 1.253727386
195 RY*(3)C7 s(0.00%)p1.00(52.30%)d0.91(47.69%) 0.000775822 - 1.167464718
196 RY*(4)C7 s(34.51%)p0.19(6.59%)d1.71(58.90%) 0.000621555 - 1.715250014
197 RY*(5)C7 s(2.70%)p26.19(70.85%)d9.78(26.45%) 0.000492999 - 0.496694873
198 RY*(6)C7 s(0.00%)p1.00(1.29%)d76.36(98.70%) 0.000334360 - 2.669525394
199 RY*(7)C7 s(66.95%)p0.09(6.03%)d0.40(27.02%) 0.000191184 - 1.747444140
200 RY*(8)C7 s(40.54%)p0.09(3.48%)d1.38(55.98%) 0.000119844 - 1.124273044
201 RY*(9)C7 s(18.93%)p3.02(57.13%)d1.26(23.94%) 0.000066358 - 2.785228101
202 RY*(10)C7 s(0.00%)p1.00(77.86%)d0.28(22.14%) 0.000063023 - 2.460612419
203 RY*(11)C7 s(18.41%)p2.97(54.75%)d1.46(26.83%) 0.000028895 - 3.365807623
204 RY*(12)C7 s(0.01%)p1.00(26.39%)d2.79(73.60%) 0.000013748 - 3.009032336
205 RY*(13)C7 s(0.00%)p1.00(42.75%)d1.34(57.25%) 0.000005812 - 1.729127626
206 RY*(14)C7 s(87.78%)p0.14(11.94%)d0.00(0.28%) 0.000000890 - 18.917000041
207 RY*(15)C7 s(1.87%)p12.92(24.21%)d39.42(73.91%) 0.000005619 - 1.270883216
208 RY*(16)C7 s(0.09%)p27.48(2.40%)d99.99(97.52%) 0.000000703 - 3.041544441
209 RY*(17)C7 s(0.77%)p99.99(97.62%)d2.10(1.61%) 0.000000155 - 2.700762233
210 RY*(18)C7 s(0.00%)p1.00(1.21%)d81.35(98.78%) 0.000000761 - 1.535843674
211 RY*(19)C7 s(0.62%)p99.99(99.03%)d0.57(0.35%) 0.000004625 - 0.283608179
212 RY*(20)C7 s(21.52%)p0.35(7.62%)d3.29(70.86%) 0.000004066 - 2.480884870
213 RY*(21)C7 s(3.64%)p16.32(59.38%)d10.16(36.98%) 0.000001784 - 1.211894911
214 RY*(22)C7 s(0.50%)p16.24(8.11%)d99.99(91.39%) 0.000000602 - 3.197844457
215 RY*(1)C8 s(0.32%)p99.99(90.52%)d28.79(9.16%) 0.006515031 - 1.123442641
216 RY*(2)C8 s(0.23%)p99.99(99.31%)d2.08(0.47%) 0.002241908 - 1.176228984
217 RY*(3)C8 s(54.49%)p0.12(6.63%)d0.71(38.88%) 0.000656926 - 1.866538453
218 RY*(4)C8 s(0.34%)p99.99(78.73%)d61.84(20.94%) 0.000619068 - 0.464610795
219 RY*(5)C8 s(3.88%)p10.16(39.43%)d14.61(56.69%) 0.000555272 - 1.488874728
220 RY*(6)C8 s(1.92%)p1.44(2.77%)d49.60(95.31%) 0.000385306 - 2.442544142
221 RY*(7)C8 s(38.85%)p0.31(11.87%)d1.27(49.28%) 0.000198735 - 2.232423034
222 RY*(8)C8 s(8.66%)p1.82(15.79%)d8.72(75.54%) 0.000128135 - 1.740638556
223 RY*(9)C8 s(47.79%)p0.76(36.14%)d0.34(16.07%) 0.000081568 - 0.908051959
224 RY*(10)C8 s(2.11%)p36.63(77.23%)d9.80(20.66%) 0.000044140 - 2.703286800
225 RY*(11)C8 s(2.92%)p8.26(24.10%)d25.00(72.98%) 0.000014003 - 1.329357565
226 RY*(12)C8 s(3.23%)p20.90(67.43%)d9.10(29.34%) 0.000016426 - 1.616818621
227 RY*(13)C8 s(4.57%)p5.34(24.41%)d15.52(71.01%) 0.000010736 - 2.252956568
228 RY*(14)C8 s(1.30%)p15.60(20.24%)d60.49(78.46%) 0.000019384 - 2.202372320
229 RY*(15)C8 s(1.18%)p35.44(41.76%)d48.43(57.06%) 0.000014813 - 1.303641907
230 RY*(16)C8 s(0.72%)p12.97(9.39%)d99.99(89.89%) 0.000001904 - 2.426819754
231 RY*(17)C8 s(0.34%)p99.99(97.10%)d7.54(2.56%) 0.000001851 - 2.570640453
232 RY*(18)C8 s(9.31%)p9.18(85.43%)d0.57(5.27%) 0.000010675 - 3.045800135
233 RY*(19)C8 s(21.42%)p0.40(8.66%)d3.26(69.92%) 0.000007201 - 2.711368746
234 RY*(20)C8 s(0.23%)p99.99(26.35%)d99.99(73.42%) 0.000000367 - 2.341649000
235 RY*(21)C8 s(94.59%)p0.05(4.27%)d0.01(1.14%) 0.000000942 - 19.240585474
236 RY*(22)C8 s(1.75%)p18.70(32.64%)d37.60(65.62%) 0.000000803 - 1.984656506
237 RY*(1)C9 s(0.63%)p99.99(85.92%)d21.43(13.45%) 0.005400530 - 1.170715909
238 RY*(2)C9 s(5.13%)p18.03(92.58%)d0.44(2.28%) 0.002255578 - 1.127482853
239 RY*(3)C9 s(12.42%)p5.82(72.29%)d1.23(15.29%) 0.001389511 - 0.671222598
240 RY*(4)C9 s(34.21%)p0.75(25.69%)d1.17(40.11%) 0.001070273 - 1.392470941
241 RY*(5)C9 s(0.35%)p64.28(22.69%)d99.99(76.96%) 0.000516724 - 1.709688133
242 RY*(6)C9 s(8.39%)p4.54(38.04%)d6.39(53.57%) 0.000393062 - 1.518354345
243 RY*(7)C9 s(21.93%)p0.54(11.87%)d3.02(66.20%) 0.000207394 - 1.218641077
244 RY*(8)C9 s(1.34%)p39.55(53.00%)d34.07(45.66%) 0.000171792 - 2.491967248
245 RY*(9)C9 s(43.26%)p0.17(7.36%)d1.14(49.38%) 0.000095923 - 1.415229938
246 RY*(10)C9 s(20.29%)p2.67(54.16%)d1.26(25.55%) 0.000085135 - 2.244131418
247 RY*(11)C9 s(1.79%)p46.07(82.66%)d8.66(15.54%) 0.000061580 - 1.036102435
248 RY*(12)C9 s(5.28%)p4.99(26.39%)d12.93(68.32%) 0.000051948 - 1.352981644
249 RY*(13)C9 s(7.10%)p6.55(46.49%)d6.54(46.41%) 0.000029481 - 2.654119591
250 RY*(14)C9 s(11.23%)p5.00(56.18%)d2.90(32.59%) 0.000032718 - 1.222093189
251 RY*(15)C9 s(12.36%)p3.84(47.44%)d3.25(40.20%) 0.000013287 - 2.779352858
252 RY*(16)C9 s(2.84%)p3.35(9.53%)d30.84(87.63%) 0.000005961 - 2.478682288
253 RY*(17)C9 s(3.57%)p10.74(38.39%)d16.24(58.04%) 0.000010870 - 2.831441829
254 RY*(18)C9 s(1.18%)p4.99(5.88%)d78.86(92.94%) 0.000002070 - 2.896227248
255 RY*(19)C9 s(0.31%)p99.99(95.47%)d13.60(4.22%) 0.000000612 - 2.566572866
256 RY*(20)C9 s(85.14%)p0.13(11.36%)d0.04(3.50%) 0.000000782 - 18.568126695
257 RY*(21)C9 s(20.98%)p0.71(14.88%)d3.06(64.14%) 0.000008107 - 2.772376506
258 RY*(22)C9 s(0.41%)p4.63(1.89%)d99.99(97.70%) 0.000002941 - 3.235578630
259 RY*(1)H10 s(99.70%)p0.00(0.30%) 0.000568272 - 1.175977797
260 RY*(2)H10 s(0.63%)p99.99(99.37%) 0.000201309 - 1.808619413
261 RY*(3)H10 s(81.54%)p0.23(18.46%) 0.000146540 - 2.005008188
262 RY*(4)H10 s(14.08%)p6.10(85.92%) 0.000043099 - 2.390759338
263 RY*(5)H10 s(4.09%)p23.44(95.91%) 0.000037064 - 2.402993868
264 RY*(1)H11 s(97.75%)p0.02(2.25%) 0.000442446 - 1.018139982
265 RY*(2)H11 s(0.32%)p99.99(99.68%) 0.000194796 - 1.789989131
266 RY*(3)H11 s(92.62%)p0.08(7.38%) 0.000177537 - 2.034570656
267 RY*(4)H11 s(7.92%)p11.63(92.08%) 0.000041127 - 2.479070721
268 RY*(5)H11 s(1.44%)p68.58(98.56%) 0.000042108 - 2.455393518
269 RY*(1)H12 s(93.25%)p0.07(6.75%) 0.000307025 - 1.163191988
270 RY*(2)H12 s(1.59%)p61.77(98.41%) 0.000192070 - 1.796161280
271 RY*(3)H12 s(94.24%)p0.06(5.76%) 0.000167495 - 2.019649080
272 RY*(4)H12 s(0.00%)p1.00(100.00%) 0.000048087 - 2.429135669
273 RY*(5)H12 s(10.95%)p8.13(89.05%) 0.000025151 - 2.411846426
274 RY*(1)H13 s(97.80%)p0.02(2.20%) 0.000446674 - 1.013487034
275 RY*(2)H13 s(0.22%)p99.99(99.78%) 0.000194901 - 1.789726537
276 RY*(3)H13 s(92.74%)p0.08(7.26%) 0.000177765 - 2.034973613
277 RY*(4)H13 s(7.72%)p11.95(92.28%) 0.000041621 - 2.480221820
278 RY*(5)H13 s(1.55%)p63.34(98.45%) 0.000041619 - 2.455626815
279 RY*(1)H14 s(99.82%)p0.00(0.18%) 0.000558835 - 1.170881018
280 RY*(2)H14 s(0.51%)p99.99(99.49%) 0.000201437 - 1.807058574
281 RY*(3)H14 s(81.57%)p0.23(18.43%) 0.000146866 - 2.013390477
282 RY*(4)H14 s(14.35%)p5.97(85.65%) 0.000043375 - 2.391037281
283 RY*(5)H14 s(3.79%)p25.39(96.21%) 0.000036137 - 2.401026934
284 RY*(1)H15 s(94.82%)p0.05(5.18%) 0.000783762 - 1.010939159
285 RY*(2)H15 s(49.37%)p1.03(50.63%) 0.000254591 - 2.033644450
286 RY*(3)H15 s(25.47%)p2.93(74.53%) 0.000149109 - 2.089434854
287 RY*(4)H15 s(13.02%)p6.68(86.98%) 0.000140099 - 1.819884789
288 RY*(5)H15 s(17.36%)p4.76(82.64%) 0.000022302 - 2.271219420
289 RY*(1)H16 s(94.95%)p0.05(5.05%) 0.000761189 - 1.030944722
290 RY*(2)H16 s(47.67%)p1.10(52.33%) 0.000244793 - 2.035051757
291 RY*(3)H16 s(31.33%)p2.19(68.67%) 0.000154680 - 2.053767116
292 RY*(4)H16 s(7.76%)p11.89(92.24%) 0.000140958 - 1.853435665
293 RY*(5)H16 s(18.32%)p4.46(81.68%) 0.000022274 - 2.258033362
294 RY*(1)O17 s(0.02%)p99.99(97.95%)d99.99(2.04%) 0.002939708 - 0.713291170
295 RY*(2)O17 s(54.09%)p0.79(42.75%)d0.06(3.16%) 0.000881018 - 0.775662430
296 RY*(3)O17 s(0.21%)p99.99(91.13%)d40.78(8.66%) 0.000547594 - 0.538563359
297 RY*(4)O17 s(21.95%)p2.64(57.84%)d0.92(20.21%) 0.000191995 - 1.333033845
298 RY*(5)O17 s(7.37%)p3.79(27.95%)d8.78(64.68%) 0.000128955 - 2.180799957
299 RY*(6)O17 s(19.79%)p0.61(12.08%)d3.44(68.13%) 0.000094709 - 1.727154780
300 RY*(7)O17 s(0.01%)p1.00(56.99%)d0.75(43.00%) 0.000038823 - 1.612251453
301 RY*(8)O17 s(32.94%)p1.18(38.96%)d0.85(28.10%) 0.000048082 - 2.232005541
302 RY*(9)O17 s(0.96%)p38.61(37.10%)d64.47(61.94%) 0.000011734 - 1.215051939
303 RY*(10)O17 s(1.04%)p95.38(98.75%)d0.21(0.22%) 0.000005547 - 4.973293967
304 RY*(11)O17 s(5.58%)p15.56(86.81%)d1.36(7.61%) 0.000010290 - 4.115590902
305 RY*(12)O17 s(30.76%)p2.11(64.86%)d0.14(4.38%) 0.000013808 - 1.018084627
306 RY*(13)O17 s(0.22%)p99.99(99.58%)d0.92(0.20%) 0.000000363 - 4.703938825
307 RY*(14)O17 s(0.16%)p20.60(3.38%)d99.99(96.45%) 0.000001816 - 6.344792416
308 RY*(15)O17 s(4.08%)p3.05(12.44%)d20.44(83.47%) 0.000005940 - 1.836302480
309 RY*(16)O17 s(2.19%)p0.73(1.61%)d43.99(96.21%) 0.000001440 - 6.373960141
310 RY*(17)O17 s(0.25%)p27.43(6.87%)d99.99(92.88%) 0.000004938 - 1.339900490
311 RY*(18)O17 s(0.36%)p15.98(5.68%)d99.99(93.96%) 0.000001986 - 6.258678557
312 RY*(19)O17 s(99.58%)p0.00(0.41%)d0.00(0.01%) 0.000000030 - 49.082732648
313 RY*(20)O17 s(0.80%)p3.96(3.17%)d99.99(96.03%) 0.000000809 - 6.323141966
314 RY*(21)O17 s(17.56%)p3.03(53.21%)d1.67(29.23%) 0.000007771 - 1.362582462
315 RY*(22)O17 s(0.14%)p15.32(2.15%)d99.99(97.71%) 0.000002721 - 6.606347625
316 RY*(1)H18 s(95.89%)p0.04(4.11%) 0.000664109 - 0.823640922
317 RY*(2)H18 s(0.13%)p99.99(99.87%) 0.000149520 - 1.730470619
318 RY*(3)H18 s(29.28%)p2.42(70.72%) 0.000118077 - 2.038593606
319 RY*(4)H18 s(44.99%)p1.22(55.01%) 0.000095213 - 2.072633525
320 RY*(5)H18 s(29.73%)p2.36(70.27%) 0.000023304 - 2.017217906
321 RY*(1)H19 s(95.71%)p0.04(4.29%) 0.000626609 - 0.613289345
322 RY*(2)H19 s(10.18%)p8.82(89.82%) 0.000126592 - 1.776470686
323 RY*(3)H19 s(13.77%)p6.26(86.23%) 0.000098945 - 1.838027431
324 RY*(4)H19 s(67.50%)p0.48(32.50%) 0.000079457 - 2.114606448
325 RY*(5)H19 s(12.85%)p6.78(87.15%) 0.000026901 - 2.246948402
326 RY*(1)H20 s(95.93%)p0.04(4.07%) 0.000608211 - 0.600658214
327 RY*(2)H20 s(8.91%)p10.22(91.09%) 0.000121674 - 1.779068927
328 RY*(3)H20 s(12.17%)p7.22(87.83%) 0.000097010 - 1.825299649
329 RY*(4)H20 s(70.40%)p0.42(29.60%) 0.000077959 - 2.128342308
330 RY*(5)H20 s(12.62%)p6.93(87.38%) 0.000029215 - 2.259847363

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1435, 1436 1.985030783 - -0.885461152
2 BD(1)C1-H18 1437, 1438 1.974560858 - -0.695651511
3 BD(1)C1-H19 1439, 1440 1.959792438 - -0.702472966
4 BD(1)C1-H20 1441, 1442 1.963379775 - -0.703796129
5 BD(1)C2-N3 1443, 1444 1.979600760 - -0.851892755
6 BD(1)C2-O17 1445, 1446 1.996421533 - -1.377422980
7 BD(2)C2-O17 1447, 1448 1.988208322 - -0.611966941
8 BD(1)N3-C4 1449, 1450 1.990727573 - -0.972613148
9 BD(1)N3-H15 1451, 1452 1.983583949 - -0.878358305
10 BD(1)N3-H16 1453, 1454 1.982424939 - -0.877015119
11 BD(1)C4-C5 1455, 1456 1.973250964 - -0.878470017
12 BD(1)C4-C9 1457, 1458 1.973305084 - -0.878481590
13 BD(2)C4-C9 1459, 1460 1.707840731 - -0.426770578
14 BD(1)C5-C6 1461, 1462 1.973229372 - -0.848783658
15 BD(2)C5-C6 1463, 1464 1.646104967 - -0.400471084
16 BD(1)C5-H14 1465, 1466 1.976430971 - -0.679384196
17 BD(1)C6-C7 1467, 1468 1.979774823 - -0.841260490
18 BD(1)C6-H13 1469, 1470 1.978048943 - -0.653242815
19 BD(1)C7-C8 1471, 1472 1.979798810 - -0.841304168
20 BD(2)C7-C8 1473, 1474 1.611056010 - -0.389170133
21 BD(1)C7-H12 1475, 1476 1.978079507 - -0.648470339
22 BD(1)C8-C9 1477, 1478 1.973228668 - -0.848387613
23 BD(1)C8-H11 1479, 1480 1.978042241 - -0.652974874
24 BD(1)C9-H10 1481, 1482 1.976341304 - -0.678676509
25 CR(1)C1 1483 1.999196485 - -10.230406612
26 CR(1)C2 1484 1.999411755 - -10.390261929
27 CR(1)N3 1485 1.999409095 - -14.435385077
28 CR(1)C4 1486 1.998884576 - -10.248805075
29 CR(1)C5 1487 1.999001699 - -10.188597698
30 CR(1)C6 1488 1.999165334 - -10.178129426
31 CR(1)C7 1489 1.999159289 - -10.174140245
32 CR(1)C8 1490 1.999164881 - -10.177950073
33 CR(1)C9 1491 1.999000524 - -10.188292243
34 CR(1)O17 1492 1.999700487 - -19.054048181
35 LP(1)O17 1493 1.976519568 - -0.889374349
36 LP(2)O17 1494 1.766852236 - -0.477017710
37 RY*(1)C1 1495 0.001743878 - 0.498441813
38 RY*(2)C1 1496 0.000778406 - 0.984061624
39 RY*(3)C1 1497 0.000378008 - 0.884309734
40 RY*(4)C1 1498 0.000294861 - 0.790565829
41 RY*(5)C1 1499 0.000221425 - 0.489417374
42 RY*(6)C1 1500 0.000097231 - 1.916233313
43 RY*(7)C1 1501 0.000099946 - 0.743261996
44 RY*(8)C1 1502 0.000026962 - 1.188937970
45 RY*(9)C1 1503 0.000031152 - 0.920652193
46 RY*(10)C1 1504 0.000035564 - 1.028983796
47 RY*(11)C1 1505 0.000007609 - 1.277285250
48 RY*(12)C1 1506 0.000000522 - 2.769950104
49 RY*(13)C1 1507 0.000004214 - 0.583415741
50 RY*(14)C1 1508 0.000001336 - 2.558113448
51 RY*(15)C1 1509 0.000003200 - 0.322845800
52 RY*(16)C1 1510 0.000001821 - 3.143116615
53 RY*(17)C1 1511 0.000001504 - 2.881614547
54 RY*(18)C1 1512 0.000001360 - 3.154392617
55 RY*(19)C1 1513 0.000008244 - 1.063502329
56 RY*(20)C1 1514 0.000002294 - 3.270986692
57 RY*(21)C1 1515 0.000000123 - 22.484727955
58 RY*(22)C1 1516 0.000001940 - 3.098095929
59 RY*(1)C2 1517 0.018176125 - 0.741134470
60 RY*(2)C2 1518 0.004941865 - 1.645800753
61 RY*(3)C2 1519 0.001892977 - 2.004795634
62 RY*(4)C2 1520 0.001095680 - 1.350945756
63 RY*(5)C2 1521 0.000929880 - 1.596803000
64 RY*(6)C2 1522 0.000540694 - 1.432948259
65 RY*(7)C2 1523 0.000469404 - 1.415215900
66 RY*(8)C2 1524 0.000234697 - 0.984597130
67 RY*(9)C2 1525 0.000213729 - 1.382675105
68 RY*(10)C2 1526 0.000076357 - 2.846217280
69 RY*(11)C2 1527 0.000049426 - 1.452231586
70 RY*(12)C2 1528 0.000032443 - 1.619615049
71 RY*(13)C2 1529 0.000032606 - 6.193496955
72 RY*(14)C2 1530 0.000005489 - 2.635354857
73 RY*(15)C2 1531 0.000001091 - 14.511380098
74 RY*(16)C2 1532 0.000000534 - 2.940342178
75 RY*(17)C2 1533 0.000004308 - 1.682985937
76 RY*(18)C2 1534 0.000000657 - 2.827888061
77 RY*(19)C2 1535 0.000002345 - 3.051940000
78 RY*(20)C2 1536 0.000003233 - 3.118643934
79 RY*(21)C2 1537 0.000003682 - 2.520339122
80 RY*(22)C2 1538 0.000003210 - 2.662937662
81 RY*(1)N3 1539 0.003605768 - 0.688219916
82 RY*(2)N3 1540 0.003158618 - 0.674153503
83 RY*(3)N3 1541 0.001919116 - 0.906703915
84 RY*(4)N3 1542 0.000853124 - 0.904964206
85 RY*(5)N3 1543 0.000486584 - 0.894821706
86 RY*(6)N3 1544 0.000443163 - 1.318794669
87 RY*(7)N3 1545 0.000266881 - 1.091445225
88 RY*(8)N3 1546 0.000214936 - 1.665285116
89 RY*(9)N3 1547 0.000184781 - 1.494907212
90 RY*(10)N3 1548 0.000129034 - 1.306346899
91 RY*(11)N3 1549 0.000042893 - 3.001922846
92 RY*(12)N3 1550 0.000025529 - 1.635843627
93 RY*(13)N3 1551 0.000020962 - 2.433499996
94 RY*(14)N3 1552 0.000012183 - 4.235650712
95 RY*(15)N3 1553 0.000000108 - 35.044390416
96 RY*(16)N3 1554 0.000001958 - 2.875829067
97 RY*(17)N3 1555 0.000004672 - 2.100381915
98 RY*(18)N3 1556 0.000006393 - 4.414520894
99 RY*(19)N3 1557 0.000004718 - 3.357877780
100 RY*(20)N3 1558 0.000001787 - 4.695624694
101 RY*(21)N3 1559 0.000002867 - 4.019264199
102 RY*(22)N3 1560 0.000000804 - 4.294479130
103 RY*(1)C4 1561 0.005366185 - 1.074699797
104 RY*(2)C4 1562 0.004878451 - 1.018151028
105 RY*(3)C4 1563 0.003872267 - 0.774661894
106 RY*(4)C4 1564 0.001272451 - 0.817811797
107 RY*(5)C4 1565 0.001175889 - 2.476332561
108 RY*(6)C4 1566 0.000919260 - 2.197284657
109 RY*(7)C4 1567 0.000721785 - 2.450951567
110 RY*(8)C4 1568 0.000624943 - 1.738936064
111 RY*(9)C4 1569 0.000270901 - 1.152521636
112 RY*(10)C4 1570 0.000165289 - 2.355580512
113 RY*(11)C4 1571 0.000110206 - 4.531169435
114 RY*(12)C4 1572 0.000118186 - 2.016719761
115 RY*(13)C4 1573 0.000077495 - 3.494115686
116 RY*(14)C4 1574 0.000051942 - 2.601872784
117 RY*(15)C4 1575 0.000052432 - 2.191110854
118 RY*(16)C4 1576 0.000055163 - 1.700776658
119 RY*(17)C4 1577 0.000026076 - 1.916536819
120 RY*(18)C4 1578 0.000000737 - 2.659311408
121 RY*(19)C4 1579 0.000002006 - 16.117880767
122 RY*(20)C4 1580 0.000008596 - 2.076708121
123 RY*(21)C4 1581 0.000002093 - 2.014566063
124 RY*(22)C4 1582 0.000005534 - 3.008054052
125 RY*(1)C5 1583 0.005370175 - 1.173313131
126 RY*(2)C5 1584 0.002184065 - 1.152114157
127 RY*(3)C5 1585 0.001262548 - 0.738993744
128 RY*(4)C5 1586 0.001020181 - 1.218969178
129 RY*(5)C5 1587 0.000533184 - 1.819640991
130 RY*(6)C5 1588 0.000396755 - 1.517080117
131 RY*(7)C5 1589 0.000202854 - 1.274615686
132 RY*(8)C5 1590 0.000167275 - 2.455905058
133 RY*(9)C5 1591 0.000098452 - 1.301914307
134 RY*(10)C5 1592 0.000084868 - 2.325635592
135 RY*(11)C5 1593 0.000055931 - 0.851499648
136 RY*(12)C5 1594 0.000053957 - 1.457145053
137 RY*(13)C5 1595 0.000031002 - 2.722498364
138 RY*(14)C5 1596 0.000031739 - 1.043547434
139 RY*(15)C5 1597 0.000002092 - 19.761107528
140 RY*(16)C5 1598 0.000004970 - 2.485530009
141 RY*(17)C5 1599 0.000001275 - 2.606142589
142 RY*(18)C5 1600 0.000001213 - 2.918391630
143 RY*(19)C5 1601 0.000009533 - 1.866022011
144 RY*(20)C5 1602 0.000008783 - 2.782447838
145 RY*(21)C5 1603 0.000008239 - 2.721733579
146 RY*(22)C5 1604 0.000003160 - 3.158459238
147 RY*(1)C6 1605 0.006513938 - 1.121929180
148 RY*(2)C6 1606 0.002245334 - 1.175480351
149 RY*(3)C6 1607 0.000668837 - 0.653807630
150 RY*(4)C6 1608 0.000658132 - 1.828822998
151 RY*(5)C6 1609 0.000550320 - 1.520716818
152 RY*(6)C6 1610 0.000372338 - 2.279736549
153 RY*(7)C6 1611 0.000196613 - 2.248844322
154 RY*(8)C6 1612 0.000124623 - 1.728294947
155 RY*(9)C6 1613 0.000078918 - 0.917691651
156 RY*(10)C6 1614 0.000039228 - 1.896190826
157 RY*(11)C6 1615 0.000037284 - 2.052819515
158 RY*(12)C6 1616 0.000022622 - 2.412709198
159 RY*(13)C6 1617 0.000004130 - 1.805870006
160 RY*(14)C6 1618 0.000004598 - 2.341561644
161 RY*(15)C6 1619 0.000007852 - 1.220087819
162 RY*(16)C6 1620 0.000003418 - 2.286329866
163 RY*(17)C6 1621 0.000012394 - 2.248436084
164 RY*(18)C6 1622 0.000001469 - 2.551040361
165 RY*(19)C6 1623 0.000001979 - 2.614815386
166 RY*(20)C6 1624 0.000002816 - 1.067750762
167 RY*(21)C6 1625 0.000001194 - 20.106362716
168 RY*(22)C6 1626 0.000001144 - 3.085782157
169 RY*(1)C7 1627 0.006135874 - 1.147580833
170 RY*(2)C7 1628 0.002159277 - 1.253727386
171 RY*(3)C7 1629 0.000775822 - 1.167464718
172 RY*(4)C7 1630 0.000621555 - 1.715250014
173 RY*(5)C7 1631 0.000492999 - 0.496694873
174 RY*(6)C7 1632 0.000334360 - 2.669525394
175 RY*(7)C7 1633 0.000191184 - 1.747444140
176 RY*(8)C7 1634 0.000119844 - 1.124273044
177 RY*(9)C7 1635 0.000066358 - 2.785228101
178 RY*(10)C7 1636 0.000063023 - 2.460612419
179 RY*(11)C7 1637 0.000028895 - 3.365807623
180 RY*(12)C7 1638 0.000013748 - 3.009032336
181 RY*(13)C7 1639 0.000005812 - 1.729127626
182 RY*(14)C7 1640 0.000000890 - 18.917000041
183 RY*(15)C7 1641 0.000005619 - 1.270883216
184 RY*(16)C7 1642 0.000000703 - 3.041544441
185 RY*(17)C7 1643 0.000000155 - 2.700762233
186 RY*(18)C7 1644 0.000000761 - 1.535843674
187 RY*(19)C7 1645 0.000004625 - 0.283608179
188 RY*(20)C7 1646 0.000004066 - 2.480884870
189 RY*(21)C7 1647 0.000001784 - 1.211894911
190 RY*(22)C7 1648 0.000000602 - 3.197844457
191 RY*(1)C8 1649 0.006515031 - 1.123442641
192 RY*(2)C8 1650 0.002241908 - 1.176228984
193 RY*(3)C8 1651 0.000656926 - 1.866538453
194 RY*(4)C8 1652 0.000619068 - 0.464610795
195 RY*(5)C8 1653 0.000555272 - 1.488874728
196 RY*(6)C8 1654 0.000385306 - 2.442544142
197 RY*(7)C8 1655 0.000198735 - 2.232423034
198 RY*(8)C8 1656 0.000128135 - 1.740638556
199 RY*(9)C8 1657 0.000081568 - 0.908051959
200 RY*(10)C8 1658 0.000044140 - 2.703286800
201 RY*(11)C8 1659 0.000014003 - 1.329357565
202 RY*(12)C8 1660 0.000016426 - 1.616818621
203 RY*(13)C8 1661 0.000010736 - 2.252956568
204 RY*(14)C8 1662 0.000019384 - 2.202372320
205 RY*(15)C8 1663 0.000014813 - 1.303641907
206 RY*(16)C8 1664 0.000001904 - 2.426819754
207 RY*(17)C8 1665 0.000001851 - 2.570640453
208 RY*(18)C8 1666 0.000010675 - 3.045800135
209 RY*(19)C8 1667 0.000007201 - 2.711368746
210 RY*(20)C8 1668 0.000000367 - 2.341649000
211 RY*(21)C8 1669 0.000000942 - 19.240585474
212 RY*(22)C8 1670 0.000000803 - 1.984656506
213 RY*(1)C9 1671 0.005400530 - 1.170715909
214 RY*(2)C9 1672 0.002255578 - 1.127482853
215 RY*(3)C9 1673 0.001389511 - 0.671222598
216 RY*(4)C9 1674 0.001070273 - 1.392470941
217 RY*(5)C9 1675 0.000516724 - 1.709688133
218 RY*(6)C9 1676 0.000393062 - 1.518354345
219 RY*(7)C9 1677 0.000207394 - 1.218641077
220 RY*(8)C9 1678 0.000171792 - 2.491967248
221 RY*(9)C9 1679 0.000095923 - 1.415229938
222 RY*(10)C9 1680 0.000085135 - 2.244131418
223 RY*(11)C9 1681 0.000061580 - 1.036102435
224 RY*(12)C9 1682 0.000051948 - 1.352981644
225 RY*(13)C9 1683 0.000029481 - 2.654119591
226 RY*(14)C9 1684 0.000032718 - 1.222093189
227 RY*(15)C9 1685 0.000013287 - 2.779352858
228 RY*(16)C9 1686 0.000005961 - 2.478682288
229 RY*(17)C9 1687 0.000010870 - 2.831441829
230 RY*(18)C9 1688 0.000002070 - 2.896227248
231 RY*(19)C9 1689 0.000000612 - 2.566572866
232 RY*(20)C9 1690 0.000000782 - 18.568126695
233 RY*(21)C9 1691 0.000008107 - 2.772376506
234 RY*(22)C9 1692 0.000002941 - 3.235578630
235 RY*(1)H10 1693 0.000568272 - 1.175977797
236 RY*(2)H10 1694 0.000201309 - 1.808619413
237 RY*(3)H10 1695 0.000146540 - 2.005008188
238 RY*(4)H10 1696 0.000043099 - 2.390759338
239 RY*(5)H10 1697 0.000037064 - 2.402993868
240 RY*(1)H11 1698 0.000442446 - 1.018139982
241 RY*(2)H11 1699 0.000194796 - 1.789989131
242 RY*(3)H11 1700 0.000177537 - 2.034570656
243 RY*(4)H11 1701 0.000041127 - 2.479070721
244 RY*(5)H11 1702 0.000042108 - 2.455393518
245 RY*(1)H12 1703 0.000307025 - 1.163191988
246 RY*(2)H12 1704 0.000192070 - 1.796161280
247 RY*(3)H12 1705 0.000167495 - 2.019649080
248 RY*(4)H12 1706 0.000048087 - 2.429135669
249 RY*(5)H12 1707 0.000025151 - 2.411846426
250 RY*(1)H13 1708 0.000446674 - 1.013487034
251 RY*(2)H13 1709 0.000194901 - 1.789726537
252 RY*(3)H13 1710 0.000177765 - 2.034973613
253 RY*(4)H13 1711 0.000041621 - 2.480221820
254 RY*(5)H13 1712 0.000041619 - 2.455626815
255 RY*(1)H14 1713 0.000558835 - 1.170881018
256 RY*(2)H14 1714 0.000201437 - 1.807058574
257 RY*(3)H14 1715 0.000146866 - 2.013390477
258 RY*(4)H14 1716 0.000043375 - 2.391037281
259 RY*(5)H14 1717 0.000036137 - 2.401026934
260 RY*(1)H15 1718 0.000783762 - 1.010939159
261 RY*(2)H15 1719 0.000254591 - 2.033644450
262 RY*(3)H15 1720 0.000149109 - 2.089434854
263 RY*(4)H15 1721 0.000140099 - 1.819884789
264 RY*(5)H15 1722 0.000022302 - 2.271219420
265 RY*(1)H16 1723 0.000761189 - 1.030944722
266 RY*(2)H16 1724 0.000244793 - 2.035051757
267 RY*(3)H16 1725 0.000154680 - 2.053767116
268 RY*(4)H16 1726 0.000140958 - 1.853435665
269 RY*(5)H16 1727 0.000022274 - 2.258033362
270 RY*(1)O17 1728 0.002939708 - 0.713291170
271 RY*(2)O17 1729 0.000881018 - 0.775662430
272 RY*(3)O17 1730 0.000547594 - 0.538563359
273 RY*(4)O17 1731 0.000191995 - 1.333033845
274 RY*(5)O17 1732 0.000128955 - 2.180799957
275 RY*(6)O17 1733 0.000094709 - 1.727154780
276 RY*(7)O17 1734 0.000038823 - 1.612251453
277 RY*(8)O17 1735 0.000048082 - 2.232005541
278 RY*(9)O17 1736 0.000011734 - 1.215051939
279 RY*(10)O17 1737 0.000005547 - 4.973293967
280 RY*(11)O17 1738 0.000010290 - 4.115590902
281 RY*(12)O17 1739 0.000013808 - 1.018084627
282 RY*(13)O17 1740 0.000000363 - 4.703938825
283 RY*(14)O17 1741 0.000001816 - 6.344792416
284 RY*(15)O17 1742 0.000005940 - 1.836302480
285 RY*(16)O17 1743 0.000001440 - 6.373960141
286 RY*(17)O17 1744 0.000004938 - 1.339900490
287 RY*(18)O17 1745 0.000001986 - 6.258678557
288 RY*(19)O17 1746 0.000000030 - 49.082732648
289 RY*(20)O17 1747 0.000000809 - 6.323141966
290 RY*(21)O17 1748 0.000007771 - 1.362582462
291 RY*(22)O17 1749 0.000002721 - 6.606347625
292 RY*(1)H18 1750 0.000664109 - 0.823640922
293 RY*(2)H18 1751 0.000149520 - 1.730470619
294 RY*(3)H18 1752 0.000118077 - 2.038593606
295 RY*(4)H18 1753 0.000095213 - 2.072633525
296 RY*(5)H18 1754 0.000023304 - 2.017217906
297 RY*(1)H19 1755 0.000626609 - 0.613289345
298 RY*(2)H19 1756 0.000126592 - 1.776470686
299 RY*(3)H19 1757 0.000098945 - 1.838027431
300 RY*(4)H19 1758 0.000079457 - 2.114606448
301 RY*(5)H19 1759 0.000026901 - 2.246948402
302 RY*(1)H20 1760 0.000608211 - 0.600658214
303 RY*(2)H20 1761 0.000121674 - 1.779068927
304 RY*(3)H20 1762 0.000097010 - 1.825299649
305 RY*(4)H20 1763 0.000077959 - 2.128342308
306 RY*(5)H20 1764 0.000029215 - 2.259847363
307 BD*(1)C1-C2 0.042815860 - 0.199903661
308 BD*(1)C1-H18 0.003801331 - 0.225970147
309 BD*(1)C1-H19 0.004860192 - 0.198848136
310 BD*(1)C1-H20 0.004852910 - 0.199729616
311 BD*(1)C2-N3 0.241741951 - -0.075217960
312 BD*(1)C2-O17 0.012990574 - 0.486848142
313 BD*(2)C2-O17 0.074942679 - -0.185983015
314 BD*(1)N3-C4 0.037292613 - 0.126860242
315 BD*(1)N3-H15 0.011134065 - 0.145071156
316 BD*(1)N3-H16 0.010982024 - 0.143919851
317 BD*(1)C4-C5 0.023076043 - 0.408942883
318 BD*(1)C4-C9 0.023005573 - 0.409559109
319 BD*(2)C4-C9 0.410702749 - -0.138273746
320 BD*(1)C5-C6 0.014335509 - 0.420579397
321 BD*(2)C5-C6 0.310618727 - -0.118451485
322 BD*(1)C5-H14 0.013356808 - 0.269351585
323 BD*(1)C6-C7 0.014743790 - 0.430245525
324 BD*(1)C6-H13 0.012466786 - 0.303768051
325 BD*(1)C7-C8 0.014733639 - 0.430629891
326 BD*(2)C7-C8 0.284859098 - -0.106562112
327 BD*(1)C7-H12 0.012686706 - 0.311290015
328 BD*(1)C8-C9 0.014350332 - 0.420671365
329 BD*(1)C8-H11 0.012469890 - 0.303981112
330 BD*(1)C9-H10 0.013313236 - 0.270539593

Quote

DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP.