WebMO Job Summary

316587: C8H9ON acetanilide Cs, 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 C8H9NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -440.401941589 Hartree
Dipole Moment 3.5077 Debye
Server class (317996)
CPU time 432.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.7379645 0.12468507463
b 0.7794052 0.02599815903
c 0.6475102 0.02159861540

Partial Charges

Atom Symbol Charge
1 C -0.631349  
2 C 0.667091  
3 N -0.365823  
4 C 0.679496  
5 C -0.550020  
6 C -0.091545  
7 C -0.117343  
8 C -0.316843  
9 C 0.112479  
10 H 0.151888  
11 H 0.086960  
12 H 0.083140  
13 H 0.083344  
14 H 0.067781  
15 H 0.213781  
16 O -0.480507  
17 H 0.149454  
18 H 0.108562  
19 H 0.149454  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.09804
2 - 2 - -14.36437
3 - 2 - -10.2868
4 - 2 - -10.22818
5 - 2 - -10.18515
6 - 2 - -10.18294
7 - 2 - -10.18112
8 - 2 - -10.17733
9 - 2 - -10.1738
10 - 2 - -10.17157
11 - 2 - -1.05264
12 - 2 - -0.95472
13 - 2 - -0.85917
14 - 2 - -0.77371
15 - 2 - -0.75682
16 - 2 - -0.732
17 - 2 - -0.64328
18 - 2 - -0.6242
19 - 2 - -0.5785
20 - 2 - -0.54864
21 - 2 - -0.50184
22 - 2 - -0.49315
23 - 2 - -0.46532
24 - 2 - -0.4528
25 - 2 - -0.44751
26 - 2 - -0.43024
27 - 2 - -0.41893
28 - 2 - -0.41407
29 - 2 - -0.40813
30 - 2 - -0.37149
31 - 2 - -0.36791
32 - 2 - -0.35536
33 - 2 - -0.31795
34 - 2 - -0.26644
35 - 2 - -0.26296
36 - 2 - -0.23326
37 - 0 - -0.02806
38 - 0 - -0.01991
39 - 0 - -0.01399
40 - 0 - 0.00805
41 - 0 - 0.01961
42 - 0 - 0.02463
43 - 0 - 0.03172
44 - 0 - 0.04143
45 - 0 - 0.04473
46 - 0 - 0.04545
47 - 0 - 0.06021
48 - 0 - 0.06237
49 - 0 - 0.06361
50 - 0 - 0.07944
51 - 0 - 0.0862
52 - 0 - 0.09044
53 - 0 - 0.09299
54 - 0 - 0.09833
55 - 0 - 0.11739
56 - 0 - 0.1177
57 - 0 - 0.13275
58 - 0 - 0.13338
59 - 0 - 0.13626
60 - 0 - 0.14429
61 - 0 - 0.14907
62 - 0 - 0.15419
63 - 0 - 0.15444
64 - 0 - 0.16209
65 - 0 - 0.16233
66 - 0 - 0.17285
67 - 0 - 0.18419
68 - 0 - 0.19456
69 - 0 - 0.19856
70 - 0 - 0.20005
71 - 0 - 0.20187
72 - 0 - 0.20377
73 - 0 - 0.2097
74 - 0 - 0.22256
75 - 0 - 0.22783
76 - 0 - 0.22872
77 - 0 - 0.23163
78 - 0 - 0.24093
79 - 0 - 0.25135
80 - 0 - 0.25817
81 - 0 - 0.26372
82 - 0 - 0.26871
83 - 0 - 0.26965
84 - 0 - 0.27817
85 - 0 - 0.28619
86 - 0 - 0.29975
87 - 0 - 0.30078
88 - 0 - 0.31481
89 - 0 - 0.31855
90 - 0 - 0.32549
91 - 0 - 0.33885
92 - 0 - 0.34727
93 - 0 - 0.35757
94 - 0 - 0.37061
95 - 0 - 0.40658
96 - 0 - 0.40915
97 - 0 - 0.43499
98 - 0 - 0.46115
99 - 0 - 0.47438
100 - 0 - 0.47525
101 - 0 - 0.48229
102 - 0 - 0.49189
103 - 0 - 0.51285
104 - 0 - 0.51679
105 - 0 - 0.52478
106 - 0 - 0.52753
107 - 0 - 0.53304
108 - 0 - 0.53503
109 - 0 - 0.5401
110 - 0 - 0.55061
111 - 0 - 0.55638
112 - 0 - 0.57464
113 - 0 - 0.58823
114 - 0 - 0.60393
115 - 0 - 0.60772
116 - 0 - 0.61448
117 - 0 - 0.6165
118 - 0 - 0.63955
119 - 0 - 0.64089
120 - 0 - 0.64894
121 - 0 - 0.66
122 - 0 - 0.66581
123 - 0 - 0.67383
124 - 0 - 0.68293
125 - 0 - 0.69453
126 - 0 - 0.70082
127 - 0 - 0.71282
128 - 0 - 0.72373
129 - 0 - 0.74049
130 - 0 - 0.7589
131 - 0 - 0.76568
132 - 0 - 0.76681
133 - 0 - 0.78107
134 - 0 - 0.78577
135 - 0 - 0.79671
136 - 0 - 0.79911
137 - 0 - 0.8064
138 - 0 - 0.82259
139 - 0 - 0.82371
140 - 0 - 0.83421
141 - 0 - 0.84834
142 - 0 - 0.85406
143 - 0 - 0.85797
144 - 0 - 0.8674
145 - 0 - 0.89707
146 - 0 - 0.90629
147 - 0 - 0.92982
148 - 0 - 0.96339
149 - 0 - 0.97849
150 - 0 - 1.00563
151 - 0 - 1.03379
152 - 0 - 1.06446
153 - 0 - 1.08599
154 - 0 - 1.08882
155 - 0 - 1.12687
156 - 0 - 1.12725
157 - 0 - 1.1349
158 - 0 - 1.1369
159 - 0 - 1.15197
160 - 0 - 1.16837
161 - 0 - 1.19171
162 - 0 - 1.2122
163 - 0 - 1.21559
164 - 0 - 1.23388
165 - 0 - 1.23616
166 - 0 - 1.27719
167 - 0 - 1.29062
168 - 0 - 1.29343
169 - 0 - 1.30197
170 - 0 - 1.32657
171 - 0 - 1.33628
172 - 0 - 1.34979
173 - 0 - 1.35243
174 - 0 - 1.36027
175 - 0 - 1.38859
176 - 0 - 1.41858
177 - 0 - 1.43959
178 - 0 - 1.44879
179 - 0 - 1.48478
180 - 0 - 1.51121
181 - 0 - 1.5221
182 - 0 - 1.53709
183 - 0 - 1.55772
184 - 0 - 1.56082
185 - 0 - 1.58429
186 - 0 - 1.60933
187 - 0 - 1.61697
188 - 0 - 1.63255
189 - 0 - 1.68774
190 - 0 - 1.70369
191 - 0 - 1.75503
192 - 0 - 1.75799
193 - 0 - 1.7589
194 - 0 - 1.78182
195 - 0 - 1.79671
196 - 0 - 1.81885
197 - 0 - 1.90467
198 - 0 - 1.9064
199 - 0 - 1.91012
200 - 0 - 1.92827
201 - 0 - 1.96303
202 - 0 - 1.99299
203 - 0 - 2.00535
204 - 0 - 2.10754
205 - 0 - 2.12125
206 - 0 - 2.14504
207 - 0 - 2.18756
208 - 0 - 2.23228
209 - 0 - 2.25556
210 - 0 - 2.27757
211 - 0 - 2.28891
212 - 0 - 2.32757
213 - 0 - 2.34084
214 - 0 - 2.34406
215 - 0 - 2.35975
216 - 0 - 2.42002
217 - 0 - 2.50026
218 - 0 - 2.53351
219 - 0 - 2.61837
220 - 0 - 2.62864
221 - 0 - 2.63219
222 - 0 - 2.64859
223 - 0 - 2.67075
224 - 0 - 2.67325
225 - 0 - 2.70857
226 - 0 - 2.74557
227 - 0 - 2.74993
228 - 0 - 2.776
229 - 0 - 2.78967
230 - 0 - 2.80526
231 - 0 - 2.80977
232 - 0 - 2.8382
233 - 0 - 2.84192
234 - 0 - 2.84847
235 - 0 - 2.86032
236 - 0 - 2.88218
237 - 0 - 2.90536
238 - 0 - 2.96823
239 - 0 - 3.00159
240 - 0 - 3.05974
241 - 0 - 3.09301
242 - 0 - 3.10406
243 - 0 - 3.12683
244 - 0 - 3.13256
245 - 0 - 3.16802
246 - 0 - 3.17549
247 - 0 - 3.20329
248 - 0 - 3.21217
249 - 0 - 3.26883
250 - 0 - 3.27374
251 - 0 - 3.28105
252 - 0 - 3.28722
253 - 0 - 3.29885
254 - 0 - 3.32206
255 - 0 - 3.32827
256 - 0 - 3.35834
257 - 0 - 3.35866
258 - 0 - 3.39271
259 - 0 - 3.42849
260 - 0 - 3.43402
261 - 0 - 3.44646
262 - 0 - 3.45841
263 - 0 - 3.46982
264 - 0 - 3.47887
265 - 0 - 3.50292
266 - 0 - 3.54747
267 - 0 - 3.55804
268 - 0 - 3.57318
269 - 0 - 3.58636
270 - 0 - 3.59784
271 - 0 - 3.61036
272 - 0 - 3.61956
273 - 0 - 3.66046
274 - 0 - 3.66183
275 - 0 - 3.70808
276 - 0 - 3.74699
277 - 0 - 3.75909
278 - 0 - 3.76369
279 - 0 - 3.7686
280 - 0 - 3.83615
281 - 0 - 3.84433
282 - 0 - 3.88471
283 - 0 - 3.89103
284 - 0 - 3.92503
285 - 0 - 3.93796
286 - 0 - 3.94945
287 - 0 - 3.95747
288 - 0 - 3.98076
289 - 0 - 4.08966
290 - 0 - 4.14738
291 - 0 - 4.19899
292 - 0 - 4.26419
293 - 0 - 4.35256
294 - 0 - 4.39445
295 - 0 - 4.5418
296 - 0 - 4.618
297 - 0 - 4.77956
298 - 0 - 4.82182
299 - 0 - 4.97125
300 - 0 - 5.04452
301 - 0 - 5.06628
302 - 0 - 5.08442
303 - 0 - 5.12383
304 - 0 - 5.29958
305 - 0 - 5.33198
306 - 0 - 5.4314
307 - 0 - 5.5604
308 - 0 - 5.73217
309 - 0 - 6.13696
310 - 0 - 6.83322
311 - 0 - 6.92032
312 - 0 - 7.06792
313 - 0 - 7.2467
314 - 0 - 7.30473
315 - 0 - 23.67649
316 - 0 - 23.96097
317 - 0 - 24.00133
318 - 0 - 24.01239
319 - 0 - 24.08597
320 - 0 - 24.10493
321 - 0 - 24.12703
322 - 0 - 24.18038
323 - 0 - 35.69672
324 - 0 - 50.05499
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.65432  
2 C 0.68704  
3 N -0.60719  
4 C 0.15259  
5 C -0.23279  
6 C -0.19049  
7 C -0.22212  
8 C -0.18169  
9 C -0.22886  
10 H 0.24918  
11 H 0.20649  
12 H 0.20605  
13 H 0.20615  
14 H 0.19770  
15 H 0.38827  
16 O -0.62945  
17 H 0.23051  
18 H 0.19241  
19 H 0.23051  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999293862 - -10.046262127
2 C1 Val(2S) 1.115749764 - -0.279925602
3 C1 Ryd(4S) 0.000404260 - 1.074685198
4 C1 Ryd(3S) 0.000186132 - 0.634486610
5 C1 Ryd(5S) 0.000002230 - 23.340701721
6 C1 Val(2p) 1.089810109 - -0.116297342
7 C1 Ryd(4p) 0.001358609 - 0.629976471
8 C1 Ryd(3p) 0.000188322 - 0.581290704
9 C1 Ryd(5p) 0.000046876 - 2.592467120
10 C1 Val(2p) 1.208855447 - -0.117409107
11 C1 Ryd(3p) 0.002123007 - 0.633207186
12 C1 Ryd(4p) 0.000080486 - 0.633914961
13 C1 Ryd(5p) 0.000045958 - 2.730249959
14 C1 Val(2p) 1.229056530 - -0.122900906
15 C1 Ryd(3p) 0.000980051 - 0.547855169
16 C1 Ryd(4p) 0.000089958 - 0.552012555
17 C1 Ryd(5p) 0.000021663 - 2.715661745
18 C1 Ryd(3d) 0.001470194 - 1.760084788
19 C1 Ryd(4d) 0.000096601 - 3.140866457
20 C1 Ryd(3d) 0.000230098 - 1.330731716
21 C1 Ryd(4d) 0.000041205 - 2.760856862
22 C1 Ryd(3d) 0.001581891 - 1.641941186
23 C1 Ryd(4d) 0.000113929 - 3.070652528
24 C1 Ryd(3d) 0.000998050 - 1.688960293
25 C1 Ryd(4d) 0.000080591 - 3.034082221
26 C1 Ryd(3d) 0.001370837 - 1.671928758
27 C1 Ryd(4d) 0.000040234 - 3.108693580
28 C2 Cor(1S) 1.999435717 - -10.163999833
29 C2 Val(2S) 0.778405058 - -0.132730299
30 C2 Ryd(3S) 0.003916887 - 0.776361788
31 C2 Ryd(4S) 0.000141378 - 1.510005922
32 C2 Ryd(5S) 0.000040770 - 21.735264657
33 C2 Val(2p) 0.916046573 - -0.054453221
34 C2 Ryd(4p) 0.011856371 - 1.348019252
35 C2 Ryd(3p) 0.000247272 - 0.552969756
36 C2 Ryd(5p) 0.000188229 - 2.493539970
37 C2 Val(2p) 0.798627698 - -0.005310035
38 C2 Ryd(4p) 0.009555428 - 1.145482014
39 C2 Ryd(3p) 0.000323794 - 0.433325289
40 C2 Ryd(5p) 0.000193485 - 2.599158065
41 C2 Val(2p) 0.785352282 - -0.123457350
42 C2 Ryd(4p) 0.001426291 - 0.754402011
43 C2 Ryd(3p) 0.000506798 - 0.327978255
44 C2 Ryd(5p) 0.000285658 - 2.511241003
45 C2 Ryd(4d) 0.001083126 - 3.462265955
46 C2 Ryd(3d) 0.000042591 - 3.243884512
47 C2 Ryd(4d) 0.000852371 - 2.691916625
48 C2 Ryd(3d) 0.000021172 - 2.417204635
49 C2 Ryd(4d) 0.001584844 - 2.775464910
50 C2 Ryd(3d) 0.000106831 - 2.516654352
51 C2 Ryd(4d) 0.002319417 - 3.419811107
52 C2 Ryd(3d) 0.000055678 - 3.148125132
53 C2 Ryd(4d) 0.000260042 - 2.858831281
54 C2 Ryd(3d) 0.000087754 - 2.771907399
55 N3 Cor(1S) 1.999256341 - -14.191424530
56 N3 Val(2S) 1.247539258 - -0.546291026
57 N3 Ryd(3S) 0.000828172 - 1.602702683
58 N3 Ryd(4S) 0.000041376 - 1.653780723
59 N3 Ryd(5S) 0.000001344 - 34.580723920
60 N3 Val(2p) 1.344075268 - -0.254438749
61 N3 Ryd(4p) 0.004071328 - 0.886281473
62 N3 Ryd(3p) 0.000616908 - 0.838007183
63 N3 Ryd(5p) 0.000054244 - 4.462551631
64 N3 Val(2p) 1.328521600 - -0.263428946
65 N3 Ryd(4p) 0.003031182 - 1.121824514
66 N3 Ryd(3p) 0.000611941 - 0.839728312
67 N3 Ryd(5p) 0.000053374 - 4.513100686
68 N3 Val(2p) 1.667896363 - -0.273907684
69 N3 Ryd(3p) 0.002773361 - 0.431168339
70 N3 Ryd(4p) 0.000866717 - 0.545955416
71 N3 Ryd(5p) 0.000001887 - 3.856350833
72 N3 Ryd(3d) 0.001608868 - 1.864851931
73 N3 Ryd(4d) 0.000257371 - 5.145023237
74 N3 Ryd(3d) 0.000523018 - 1.306750509
75 N3 Ryd(4d) 0.000064003 - 4.728297788
76 N3 Ryd(3d) 0.000540737 - 1.299623769
77 N3 Ryd(4d) 0.000060148 - 4.736916872
78 N3 Ryd(3d) 0.001697771 - 1.989183830
79 N3 Ryd(4d) 0.000123720 - 5.165376673
80 N3 Ryd(3d) 0.002044564 - 1.596894666
81 N3 Ryd(4d) 0.000025776 - 4.926111953
82 C4 Cor(1S) 1.998963193 - -10.086490167
83 C4 Val(2S) 0.837063975 - -0.134639085
84 C4 Ryd(3S) 0.000883010 - 1.159985682
85 C4 Ryd(4S) 0.000064087 - 1.642498148
86 C4 Ryd(5S) 0.000016370 - 20.211107750
87 C4 Val(2p) 0.953576155 - -0.049481262
88 C4 Ryd(4p) 0.005513684 - 1.165557773
89 C4 Ryd(3p) 0.000119960 - 0.596865872
90 C4 Ryd(5p) 0.000143289 - 3.323922952
91 C4 Val(2p) 1.029656184 - -0.064202911
92 C4 Ryd(4p) 0.007032916 - 1.234190056
93 C4 Ryd(3p) 0.000130474 - 0.760320880
94 C4 Ryd(5p) 0.000151567 - 3.354006481
95 C4 Val(2p) 1.006865708 - -0.121615789
96 C4 Ryd(4p) 0.001238079 - 0.579576352
97 C4 Ryd(3p) 0.000496645 - 0.420622958
98 C4 Ryd(5p) 0.000009471 - 2.735368854
99 C4 Ryd(3d) 0.000862846 - 2.753641641
100 C4 Ryd(4d) 0.000862508 - 3.183732322
101 C4 Ryd(4d) 0.000728337 - 2.424197178
102 C4 Ryd(3d) 0.000098024 - 2.145355012
103 C4 Ryd(4d) 0.000531050 - 2.411925589
104 C4 Ryd(3d) 0.000067095 - 2.111945804
105 C4 Ryd(3d) 0.000548875 - 2.849750162
106 C4 Ryd(4d) 0.000766486 - 3.379547415
107 C4 Ryd(4d) 0.000611242 - 2.729126699
108 C4 Ryd(3d) 0.000409431 - 2.677341129
109 C5 Cor(1S) 1.999061790 - -10.035065923
110 C5 Val(2S) 0.937543722 - -0.169172936
111 C5 Ryd(4S) 0.001319191 - 1.182827548
112 C5 Ryd(3S) 0.000071992 - 0.726408464
113 C5 Ryd(5S) 0.000018665 - 21.778193929
114 C5 Val(2p) 1.159831981 - -0.071188707
115 C5 Ryd(4p) 0.005533618 - 1.159901444
116 C5 Ryd(3p) 0.000251048 - 0.435942620
117 C5 Ryd(5p) 0.000083878 - 3.454788640
118 C5 Val(2p) 1.068462532 - -0.060022777
119 C5 Ryd(4p) 0.003928353 - 0.975933050
120 C5 Ryd(3p) 0.000433209 - 0.531790805
121 C5 Ryd(5p) 0.000174847 - 3.299780280
122 C5 Val(2p) 1.049345406 - -0.121188857
123 C5 Ryd(4p) 0.001147978 - 0.532539752
124 C5 Ryd(3p) 0.000500994 - 0.340052415
125 C5 Ryd(5p) 0.000020737 - 2.750085993
126 C5 Ryd(3d) 0.000596425 - 2.167536564
127 C5 Ryd(4d) 0.000553123 - 3.637585651
128 C5 Ryd(3d) 0.000304871 - 1.285263786
129 C5 Ryd(4d) 0.000105285 - 3.021294503
130 C5 Ryd(3d) 0.000317429 - 1.368869209
131 C5 Ryd(4d) 0.000090744 - 3.100142777
132 C5 Ryd(3d) 0.000930430 - 2.104251141
133 C5 Ryd(4d) 0.000571648 - 3.637013658
134 C5 Ryd(3d) 0.001543483 - 1.831306579
135 C5 Ryd(4d) 0.000043918 - 3.377355115
136 C6 Cor(1S) 1.999155667 - -10.033454484
137 C6 Val(2S) 0.946287460 - -0.167338541
138 C6 Ryd(3S) 0.001154534 - 1.410834327
139 C6 Ryd(4S) 0.000084453 - 1.759258927
140 C6 Ryd(5S) 0.000005428 - 20.319827244
141 C6 Val(2p) 1.063583097 - -0.052856601
142 C6 Ryd(4p) 0.004649244 - 0.803274447
143 C6 Ryd(3p) 0.000372197 - 0.536814346
144 C6 Ryd(5p) 0.000169570 - 3.391056707
145 C6 Val(2p) 1.168347612 - -0.058450769
146 C6 Ryd(4p) 0.006808588 - 1.127859278
147 C6 Ryd(3p) 0.000254682 - 0.363299222
148 C6 Ryd(5p) 0.000067818 - 3.427204929
149 C6 Val(2p) 0.993225014 - -0.112486057
150 C6 Ryd(4p) 0.000999409 - 0.510434937
151 C6 Ryd(3p) 0.000359239 - 0.311928421
152 C6 Ryd(5p) 0.000010720 - 2.756684904
153 C6 Ryd(3d) 0.000796377 - 2.122991637
154 C6 Ryd(4d) 0.000398887 - 3.502036970
155 C6 Ryd(3d) 0.000249987 - 1.493591191
156 C6 Ryd(4d) 0.000142425 - 2.996305299
157 C6 Ryd(3d) 0.000352266 - 1.388587759
158 C6 Ryd(4d) 0.000070482 - 2.891639597
159 C6 Ryd(3d) 0.000704448 - 2.252833249
160 C6 Ryd(4d) 0.000794092 - 3.551313041
161 C6 Ryd(3d) 0.001360056 - 1.872962783
162 C6 Ryd(4d) 0.000087798 - 3.233497848
163 C7 Cor(1S) 1.999140619 - -10.026948394
164 C7 Val(2S) 0.948388996 - -0.163517986
165 C7 Ryd(3S) 0.001230355 - 1.060044646
166 C7 Ryd(4S) 0.000091034 - 1.814050004
167 C7 Ryd(5S) 0.000007252 - 20.724965922
168 C7 Val(2p) 1.132810029 - -0.053106319
169 C7 Ryd(4p) 0.006070920 - 0.995249855
170 C7 Ryd(3p) 0.000357608 - 0.477593371
171 C7 Ryd(5p) 0.000105939 - 3.399492850
172 C7 Val(2p) 1.101889288 - -0.052239058
173 C7 Ryd(4p) 0.005421081 - 0.880835402
174 C7 Ryd(3p) 0.000409905 - 0.517395189
175 C7 Ryd(5p) 0.000156782 - 3.383878931
176 C7 Val(2p) 1.019160780 - -0.109186607
177 C7 Ryd(4p) 0.001600379 - 0.501871885
178 C7 Ryd(3p) 0.000357450 - 0.317555241
179 C7 Ryd(5p) 0.000022724 - 2.759841737
180 C7 Ryd(3d) 0.000703405 - 2.239144113
181 C7 Ryd(4d) 0.000789846 - 3.538734113
182 C7 Ryd(3d) 0.000274412 - 1.426529937
183 C7 Ryd(4d) 0.000084916 - 2.926070811
184 C7 Ryd(3d) 0.000225248 - 1.460960761
185 C7 Ryd(4d) 0.000106307 - 2.959338710
186 C7 Ryd(3d) 0.000793699 - 2.103528614
187 C7 Ryd(4d) 0.000447210 - 3.487252377
188 C7 Ryd(3d) 0.001385708 - 1.866996827
189 C7 Ryd(4d) 0.000091832 - 3.222995823
190 C8 Cor(1S) 1.999162471 - -10.030402406
191 C8 Val(2S) 0.949013079 - -0.164937984
192 C8 Ryd(3S) 0.001098077 - 1.408065436
193 C8 Ryd(4S) 0.000106579 - 2.327160539
194 C8 Ryd(5S) 0.000007429 - 19.739162988
195 C8 Val(2p) 1.148694341 - -0.050866421
196 C8 Ryd(4p) 0.006206198 - 1.084378920
197 C8 Ryd(3p) 0.000302568 - 0.371856495
198 C8 Ryd(5p) 0.000084927 - 3.455274570
199 C8 Val(2p) 1.081529813 - -0.047818257
200 C8 Ryd(4p) 0.004879331 - 0.871992969
201 C8 Ryd(3p) 0.000362731 - 0.489605093
202 C8 Ryd(5p) 0.000160626 - 3.445804536
203 C8 Val(2p) 0.983877517 - -0.108209885
204 C8 Ryd(4p) 0.000921749 - 0.518678205
205 C8 Ryd(3p) 0.000342993 - 0.323265952
206 C8 Ryd(5p) 0.000018352 - 2.759264056
207 C8 Ryd(3d) 0.000762027 - 2.253959813
208 C8 Ryd(4d) 0.000682251 - 3.555624531
209 C8 Ryd(3d) 0.000361255 - 1.415900561
210 C8 Ryd(4d) 0.000054876 - 2.909078786
211 C8 Ryd(3d) 0.000216085 - 1.486152463
212 C8 Ryd(4d) 0.000134050 - 2.982419392
213 C8 Ryd(3d) 0.000757029 - 2.191318812
214 C8 Ryd(4d) 0.000540926 - 3.527155209
215 C8 Ryd(3d) 0.001324349 - 1.907881522
216 C8 Ryd(4d) 0.000084481 - 3.252592796
217 C9 Cor(1S) 1.999044472 - -10.022840308
218 C9 Val(2S) 0.947350858 - -0.158258623
219 C9 Ryd(4S) 0.001415319 - 1.223183146
220 C9 Ryd(3S) 0.000050960 - 1.007207603
221 C9 Ryd(5S) 0.000015738 - 21.399792209
222 C9 Val(2p) 1.052198752 - -0.046049275
223 C9 Ryd(4p) 0.004106728 - 1.073129540
224 C9 Ryd(3p) 0.000413065 - 0.695190080
225 C9 Ryd(5p) 0.000182548 - 3.297719724
226 C9 Val(2p) 1.204221326 - -0.057591547
227 C9 Ryd(4p) 0.005372193 - 1.200026089
228 C9 Ryd(3p) 0.000308688 - 0.541873170
229 C9 Ryd(5p) 0.000087757 - 3.445410955
230 C9 Val(2p) 1.006841368 - -0.106515574
231 C9 Ryd(4p) 0.001399926 - 0.535434218
232 C9 Ryd(3p) 0.000687658 - 0.368172912
233 C9 Ryd(5p) 0.000019365 - 2.779737962
234 C9 Ryd(3d) 0.000912827 - 2.199146141
235 C9 Ryd(4d) 0.000257383 - 3.573839682
236 C9 Ryd(3d) 0.000214260 - 1.466707022
237 C9 Ryd(4d) 0.000109975 - 3.054984221
238 C9 Ryd(3d) 0.000470957 - 1.361028237
239 C9 Ryd(4d) 0.000036647 - 2.951714947
240 C9 Ryd(3d) 0.000886283 - 2.197987281
241 C9 Ryd(4d) 0.000759137 - 3.650057218
242 C9 Ryd(3d) 0.001437072 - 1.905811537
243 C9 Ryd(4d) 0.000056078 - 3.324040734
244 H10 Val(1S) 0.749178636 - 0.084445332
245 H10 Ryd(3S) 0.000880943 - 1.558136258
246 H10 Ryd(2S) 0.000135556 - 1.512801234
247 H10 Ryd(2p) 0.000042077 - 2.656608793
248 H10 Ryd(2p) 0.000400676 - 2.969846599
249 H10 Ryd(2p) 0.000179928 - 1.982925396
250 H11 Val(1S) 0.792197921 - 0.050688090
251 H11 Ryd(2S) 0.000510969 - 1.074321610
252 H11 Ryd(3S) 0.000150617 - 2.029606501
253 H11 Ryd(2p) 0.000331752 - 2.845904964
254 H11 Ryd(2p) 0.000116707 - 2.633936445
255 H11 Ryd(2p) 0.000197321 - 1.916749547
256 H12 Val(1S) 0.792644886 - 0.048683222
257 H12 Ryd(2S) 0.000486203 - 1.034466492
258 H12 Ryd(3S) 0.000149515 - 2.016770250
259 H12 Ryd(2p) 0.000286993 - 2.785021818
260 H12 Ryd(2p) 0.000169507 - 2.667138646
261 H12 Ryd(2p) 0.000212423 - 1.921986127
262 H13 Val(1S) 0.792521009 - 0.043765537
263 H13 Ryd(2S) 0.000521956 - 1.043026403
264 H13 Ryd(3S) 0.000149337 - 2.017377358
265 H13 Ryd(2p) 0.000053644 - 2.563073311
266 H13 Ryd(2p) 0.000400407 - 2.887469874
267 H13 Ryd(2p) 0.000201516 - 1.914460921
268 H14 Val(1S) 0.800814727 - 0.024604271
269 H14 Ryd(2S) 0.000677066 - 1.366409250
270 H14 Ryd(3S) 0.000127372 - 1.669852749
271 H14 Ryd(2p) 0.000350858 - 2.850015223
272 H14 Ryd(2p) 0.000117386 - 2.649495761
273 H14 Ryd(2p) 0.000216001 - 1.935655344
274 H15 Val(1S) 0.609281062 - 0.054785821
275 H15 Ryd(2S) 0.001113007 - 0.932973396
276 H15 Ryd(3S) 0.000198490 - 2.046053376
277 H15 Ryd(2p) 0.000267881 - 2.774163888
278 H15 Ryd(2p) 0.000204277 - 2.702558558
279 H15 Ryd(2p) 0.000664207 - 1.909370035
280 O16 Cor(1S) 1.999742448 - -18.832340213
281 O16 Val(2S) 1.696472510 - -0.878120321
282 O16 Ryd(4S) 0.000502197 - 1.747728332
283 O16 Ryd(3S) 0.000109677 - 1.413672476
284 O16 Ryd(5S) 0.000000309 - 49.434939197
285 O16 Val(2p) 1.697457462 - -0.274702249
286 O16 Ryd(3p) 0.002035616 - 0.778311158
287 O16 Ryd(4p) 0.000191812 - 1.151844304
288 O16 Ryd(5p) 0.000039967 - 5.421823586
289 O16 Val(2p) 1.729356196 - -0.271107364
290 O16 Ryd(3p) 0.001537856 - 0.759700816
291 O16 Ryd(4p) 0.000096443 - 1.056108701
292 O16 Ryd(5p) 0.000040969 - 5.366638973
293 O16 Val(2p) 1.479870265 - -0.243728224
294 O16 Ryd(3p) 0.001766806 - 0.556731403
295 O16 Ryd(4p) 0.000214297 - 0.920792768
296 O16 Ryd(5p) 0.000005887 - 5.001902990
297 O16 Ryd(3d) 0.006315407 - 2.071286923
298 O16 Ryd(4d) 0.000025417 - 7.027353965
299 O16 Ryd(3d) 0.003131857 - 1.574662595
300 O16 Ryd(4d) 0.000036149 - 6.832000120
301 O16 Ryd(3d) 0.002454223 - 1.563038349
302 O16 Ryd(4d) 0.000012472 - 6.816390890
303 O16 Ryd(3d) 0.005761920 - 1.835221880
304 O16 Ryd(4d) 0.000084720 - 7.011831861
305 O16 Ryd(3d) 0.002181864 - 1.746259794
306 O16 Ryd(4d) 0.000007060 - 6.890696022
307 H17 Val(1S) 0.768155241 - 0.022683768
308 H17 Ryd(2S) 0.000738935 - 0.703426594
309 H17 Ryd(3S) 0.000110896 - 2.030204998
310 H17 Ryd(2p) 0.000138413 - 1.993091364
311 H17 Ryd(2p) 0.000155901 - 2.227771496
312 H17 Ryd(2p) 0.000191666 - 2.480821351
313 H18 Val(1S) 0.806197951 - 0.002472679
314 H18 Ryd(2S) 0.000817940 - 0.638209453
315 H18 Ryd(3S) 0.000109029 - 2.102883312
316 H18 Ryd(2p) 0.000209559 - 2.433963218
317 H18 Ryd(2p) 0.000147041 - 2.405882752
318 H18 Ryd(2p) 0.000108000 - 1.881056951
319 H19 Val(1S) 0.768155241 - 0.022683768
320 H19 Ryd(2S) 0.000738935 - 0.703426594
321 H19 Ryd(3S) 0.000110896 - 2.030204998
322 H19 Ryd(2p) 0.000138413 - 1.993091364
323 H19 Ryd(2p) 0.000155901 - 2.227771496
324 H19 Ryd(2p) 0.000191666 - 2.480821351

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.59%)p2.62(72.25%)d0.01(0.15%) 1.033088517 - -0.142245719
2 BD(1)C2(C1) 2s(35.73%)p1.80(64.23%)d0.00(0.04%) 1.006126613 - -0.141885840
3 BD(1)C1(H17) 1s(23.86%)p3.19(76.05%)d0.00(0.09%) 1.213875105 - -0.160267252
4 BD(1)H17(C1) 17s(99.98%)p0.00(0.02%) 0.768336668 - 0.024054259
5 BD(1)C1(H18) 1s(24.66%)p3.05(75.25%)d0.00(0.10%) 1.188752355 - -0.159265985
6 BD(1)H18(C1) 18s(99.97%)p0.00(0.03%) 0.806406997 - 0.004181117
7 BD(1)C1(H19) 1s(23.86%)p3.19(76.05%)d0.00(0.09%) 1.213875105 - -0.160267252
8 BD(1)H19(C1) 19s(99.98%)p0.00(0.02%) 0.768336668 - 0.024054259
9 BD(1)C2(N3) 2s(31.13%)p2.21(68.77%)d0.00(0.10%) 0.779003988 - -0.037583693
10 BD(1)N3(C2) 3s(36.86%)p1.71(63.01%)d0.00(0.13%) 1.291005693 - -0.360247046
11 BD(1)C2(O16) 2s(33.14%)p2.01(66.76%)d0.00(0.10%) 0.713211204 - 0.016585377
12 BD(1)O16(C2) 16s(41.13%)p1.42(58.36%)d0.01(0.51%) 1.294707265 - -0.477526009
13 BD(2)C2(O16) 2s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.785685790 - -0.122724736
14 BD(2)O16(C2) 16s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.485370880 - -0.245900688
15 BD(1)N3(C4) 3s(37.22%)p1.68(62.69%)d0.00(0.09%) 1.244532125 - -0.345875640
16 BD(1)C4(N3) 4s(26.79%)p2.73(73.13%)d0.00(0.08%) 0.774844195 - -0.059113472
17 BD(1)N3(H15) 3s(25.76%)p2.88(74.13%)d0.00(0.11%) 1.389566970 - -0.349980179
18 BD(1)H15(N3) 15s(99.95%)p0.00(0.05%) 0.609548129 - 0.060705756
19 BD(1)C4(C5) 4s(35.73%)p1.80(64.20%)d0.00(0.06%) 1.019681675 - -0.085859938
20 BD(1)C5(C4) 5s(34.96%)p1.86(64.90%)d0.00(0.14%) 0.974115871 - -0.068076699
21 BD(1)C4(C9) 4s(37.30%)p1.68(62.66%)d0.00(0.05%) 1.029048466 - -0.089244650
22 BD(1)C9(C4) 9s(33.91%)p1.94(65.95%)d0.00(0.14%) 0.965694793 - -0.052782848
23 BD(2)C4(C9) 4s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.007074566 - -0.122313422
24 BD(2)C9(C4) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.007923131 - -0.106977214
25 BD(1)C5(C6) 5s(36.85%)p1.71(63.05%)d0.00(0.10%) 1.007083617 - -0.071707438
26 BD(1)C6(C5) 6s(35.57%)p1.81(64.31%)d0.00(0.12%) 0.983799856 - -0.060987658
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.050311813 - -0.121842176
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.994028191 - -0.113166071
29 BD(1)C5(H14) 5s(28.04%)p2.56(71.92%)d0.00(0.05%) 1.190901993 - -0.142390057
30 BD(1)H14(C5) 14s(99.96%)p0.00(0.04%) 0.801182686 - 0.027032757
31 BD(1)C6(C7) 6s(36.00%)p1.77(63.89%)d0.00(0.11%) 1.002220271 - -0.065788595
32 BD(1)C7(C6) 7s(35.43%)p1.82(64.45%)d0.00(0.12%) 0.992262228 - -0.060141311
33 BD(1)C6(H13) 6s(28.31%)p2.53(71.65%)d0.00(0.04%) 1.199583434 - -0.133473374
34 BD(1)H13(C6) 13s(99.96%)p0.00(0.04%) 0.792873725 - 0.045796140
35 BD(1)C7(C8) 7s(35.70%)p1.80(64.18%)d0.00(0.12%) 0.997889654 - -0.060038313
36 BD(1)C8(C7) 8s(36.04%)p1.77(63.85%)d0.00(0.11%) 0.997826757 - -0.061108884
37 BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.020227634 - -0.110352231
38 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.984684087 - -0.108673880
39 BD(1)C7(H12) 7s(28.74%)p2.48(71.22%)d0.00(0.04%) 1.200587291 - -0.129849716
40 BD(1)H12(C7) 12s(99.96%)p0.00(0.04%) 0.793004149 - 0.050701409
41 BD(1)C8(C9) 8s(35.69%)p1.80(64.19%)d0.00(0.12%) 0.988678362 - -0.057066930
42 BD(1)C9(C8) 9s(36.03%)p1.77(63.87%)d0.00(0.10%) 1.002785860 - -0.058995510
43 BD(1)C8(H11) 8s(28.14%)p2.55(71.81%)d0.00(0.04%) 1.199888700 - -0.127321613
44 BD(1)H11(C8) 11s(99.96%)p0.00(0.04%) 0.792547172 - 0.052701568
45 BD(1)C9(H10) 9s(29.94%)p2.34(70.01%)d0.00(0.05%) 1.241735100 - -0.130672164
46 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.749501157 - 0.087376629
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999289873 - -10.046234337
48 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999434975 - -10.164028680
49 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999254767 - -14.192052745
50 CR(1)C4 s(100.00%) 1.998964930 - -10.086625023
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999064197 - -10.035333096
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999158524 - -10.033686928
53 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999143498 - -10.027208547
54 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999164951 - -10.030637875
55 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999045916 - -10.023123251
56 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999740846 - -18.833642627
57 LP(1)N3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.668792695 - -0.274336435
58 LP(1)O16 s(58.82%)p0.70(41.09%)d0.00(0.09%) 1.977903940 - -0.687270829
59 LP(2)O16 s(0.01%)p1.00(99.69%)d0.00(0.30%) 1.866074283 - -0.256901778
60 RY*(1)C1 s(2.10%)p45.09(94.47%)d1.64(3.44%) 0.002269678 - 0.740368816
61 RY*(2)C1 s(0.00%)p1.00(73.23%)d0.37(26.77%) 0.001197544 - 0.542923663
62 RY*(3)C1 s(26.59%)p2.09(55.51%)d0.67(17.91%) 0.001180320 - 0.881358318
63 RY*(4)C1 s(7.51%)p2.74(20.58%)d9.57(71.91%) 0.000223448 - 1.134864905
64 RY*(5)C1 s(0.00%)p1.00(11.29%)d7.86(88.71%) 0.000228018 - 1.530943795
65 RY*(6)C1 s(12.12%)p5.40(65.40%)d1.86(22.48%) 0.000128359 - 2.254244260
66 RY*(7)C1 s(14.62%)p2.18(31.82%)d3.66(53.56%) 0.000087803 - 1.607284705
67 RY*(8)C1 s(0.00%)p1.00(71.30%)d0.40(28.70%) 0.000034808 - 0.442082334
68 RY*(9)C1 s(45.32%)p0.40(17.95%)d0.81(36.73%) 0.000030723 - 0.754596790
69 RY*(10)C1 s(19.41%)p3.25(63.02%)d0.91(17.58%) 0.000011024 - 0.969863762
70 RY*(11)C1 s(0.00%)p1.00(36.50%)d1.74(63.50%) 0.000006752 - 1.370602791
71 RY*(12)C1 s(0.00%)p1.00(97.69%)d0.02(2.31%) 0.000000176 - 2.919596898
72 RY*(13)C1 s(4.54%)p18.66(84.64%)d2.39(10.82%) 0.000008159 - 1.205125924
73 RY*(14)C1 s(2.68%)p0.97(2.61%)d35.27(94.70%) 0.000002908 - 3.389513819
74 RY*(15)C1 s(98.45%)p0.01(1.23%)d0.00(0.32%) 0.000000032 - 23.057457013
75 RY*(16)C1 s(0.00%)p1.00(4.44%)d21.52(95.56%) 0.000002029 - 2.801139587
76 RY*(17)C1 s(13.43%)p3.84(51.56%)d2.61(35.01%) 0.000007517 - 1.026200292
77 RY*(18)C1 s(0.00%)p1.00(5.66%)d16.68(94.34%) 0.000000768 - 3.009949450
78 RY*(19)C1 s(26.05%)p1.74(45.21%)d1.10(28.74%) 0.000006431 - 2.003199302
79 RY*(20)C1 s(1.14%)p3.54(4.02%)d83.53(94.84%) 0.000000866 - 3.319939142
80 RY*(21)C1 s(2.44%)p21.41(52.29%)d18.54(45.27%) 0.000006050 - 2.498280576
81 RY*(22)C1 s(23.63%)p0.42(10.00%)d2.81(66.36%) 0.000002527 - 2.401257107
82 RY*(1)C2 s(11.91%)p7.37(87.82%)d0.02(0.27%) 0.015280793 - 1.089884213
83 RY*(2)C2 s(5.74%)p13.62(78.22%)d2.79(16.03%) 0.005913257 - 1.602405575
84 RY*(3)C2 s(0.00%)p1.00(29.35%)d2.41(70.65%) 0.003209355 - 1.959800108
85 RY*(4)C2 s(7.76%)p4.33(33.64%)d7.55(58.59%) 0.002161545 - 2.371217392
86 RY*(5)C2 s(41.36%)p0.46(19.17%)d0.95(39.46%) 0.001065776 - 1.670182814
87 RY*(6)C2 s(0.00%)p1.00(59.30%)d0.69(40.70%) 0.001043727 - 1.187145929
88 RY*(7)C2 s(30.03%)p0.91(27.21%)d1.42(42.77%) 0.000316737 - 2.232451474
89 RY*(8)C2 s(19.64%)p3.49(68.48%)d0.61(11.89%) 0.000172958 - 3.847706513
90 RY*(9)C2 s(0.00%)p1.00(32.02%)d2.12(67.98%) 0.000168785 - 1.734513955
91 RY*(10)C2 s(10.23%)p4.48(45.83%)d4.29(43.94%) 0.000065736 - 3.105433265
92 RY*(11)C2 s(36.34%)p0.80(28.98%)d0.95(34.68%) 0.000032191 - 10.287751458
93 RY*(12)C2 s(0.00%)p1.00(75.52%)d0.32(24.48%) 0.000028161 - 0.707223968
94 RY*(13)C2 s(58.85%)p0.66(38.89%)d0.04(2.26%) 0.000013491 - 1.352029125
95 RY*(14)C2 s(3.40%)p0.32(1.08%)d28.11(95.52%) 0.000002222 - 3.758492107
96 RY*(15)C2 s(0.00%)p1.00(98.60%)d0.01(1.40%) 0.000000232 - 2.736094605
97 RY*(16)C2 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000000020 - 2.782324933
98 RY*(17)C2 s(18.52%)p4.19(77.65%)d0.21(3.83%) 0.000008191 - 1.320576744
99 RY*(18)C2 s(0.00%)p1.00(5.08%)d18.68(94.92%) 0.000000176 - 2.887025678
100 RY*(19)C2 s(1.54%)p57.43(88.56%)d6.42(9.89%) 0.000002231 - 2.267573346
101 RY*(20)C2 s(1.59%)p0.75(1.19%)d61.13(97.22%) 0.000004335 - 3.253254748
102 RY*(21)C2 s(48.19%)p0.01(0.60%)d1.06(51.20%) 0.000003181 - 9.917210905
103 RY*(22)C2 s(4.88%)p0.60(2.92%)d18.89(92.20%) 0.000007845 - 3.393201868
104 RY*(1)N3 s(3.84%)p23.92(91.92%)d1.10(4.24%) 0.005262673 - 1.000629987
105 RY*(2)N3 s(0.00%)p1.00(88.18%)d0.13(11.82%) 0.003366034 - 0.740114865
106 RY*(3)N3 s(11.55%)p7.02(81.11%)d0.64(7.34%) 0.002226689 - 1.051444077
107 RY*(4)N3 s(1.02%)p37.65(38.32%)d59.58(60.66%) 0.000925539 - 1.493599306
108 RY*(5)N3 s(33.84%)p1.59(53.92%)d0.36(12.24%) 0.000694017 - 1.365172890
109 RY*(6)N3 s(5.13%)p7.82(40.13%)d10.66(54.73%) 0.000401993 - 1.935990920
110 RY*(7)N3 s(0.00%)p1.00(11.04%)d8.06(88.96%) 0.000395958 - 1.735234108
111 RY*(8)N3 s(10.88%)p4.65(50.58%)d3.54(38.54%) 0.000275508 - 1.239158657
112 RY*(9)N3 s(20.13%)p0.45(9.10%)d3.52(70.77%) 0.000126540 - 1.778036832
113 RY*(10)N3 s(0.00%)p1.00(11.22%)d7.91(88.78%) 0.000104775 - 1.896283166
114 RY*(11)N3 s(0.00%)p1.00(36.75%)d1.72(63.25%) 0.000063966 - 2.478587330
115 RY*(12)N3 s(19.51%)p1.55(30.26%)d2.57(50.23%) 0.000073767 - 1.530076373
116 RY*(13)N3 s(5.67%)p14.01(79.37%)d2.64(14.96%) 0.000059236 - 4.251941507
117 RY*(14)N3 s(19.43%)p3.35(65.17%)d0.79(15.39%) 0.000031546 - 4.056355786
118 RY*(15)N3 s(68.75%)p0.31(20.99%)d0.15(10.26%) 0.000003971 - 2.179004864
119 RY*(16)N3 s(0.00%)p1.00(26.96%)d2.71(73.04%) 0.000001808 - 2.975288165
120 RY*(17)N3 s(0.29%)p20.62(5.95%)d99.99(93.76%) 0.000011265 - 4.933826582
121 RY*(18)N3 s(98.61%)p0.01(0.96%)d0.00(0.43%) 0.000000111 - 34.772509954
122 RY*(19)N3 s(0.00%)p1.00(26.00%)d2.85(74.00%) 0.000000988 - 3.224210187
123 RY*(20)N3 s(1.03%)p30.54(31.47%)d65.52(67.50%) 0.000007718 - 4.637142436
124 RY*(21)N3 s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.000000011 - 3.855774457
125 RY*(22)N3 s(0.48%)p1.86(0.90%)d99.99(98.62%) 0.000000278 - 4.953825603
126 RY*(1)C4 s(0.21%)p99.99(95.59%)d20.07(4.20%) 0.007110906 - 1.371287218
127 RY*(2)C4 s(1.49%)p59.60(88.92%)d6.43(9.59%) 0.004937297 - 1.341662948
128 RY*(3)C4 s(0.00%)p1.00(64.70%)d0.55(35.30%) 0.002003908 - 1.302550788
129 RY*(4)C4 s(33.34%)p0.29(9.78%)d1.71(56.88%) 0.000886445 - 2.044601995
130 RY*(5)C4 s(35.42%)p0.52(18.59%)d1.30(45.98%) 0.000691099 - 2.107349021
131 RY*(6)C4 s(2.34%)p5.58(13.09%)d36.09(84.57%) 0.000633291 - 2.749317475
132 RY*(7)C4 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000482249 - 2.850441600
133 RY*(8)C4 s(0.00%)p1.00(34.08%)d1.93(65.92%) 0.000413322 - 1.157752392
134 RY*(9)C4 s(12.31%)p1.22(15.00%)d5.91(72.70%) 0.000183211 - 2.852195254
135 RY*(10)C4 s(20.45%)p0.66(13.60%)d3.22(65.95%) 0.000118498 - 2.152584943
136 RY*(11)C4 s(2.50%)p10.94(27.29%)d28.14(70.21%) 0.000079964 - 2.596220735
137 RY*(12)C4 s(8.05%)p7.38(59.42%)d4.04(32.53%) 0.000062321 - 3.861144570
138 RY*(13)C4 s(63.60%)p0.34(21.79%)d0.23(14.61%) 0.000051650 - 3.394793451
139 RY*(14)C4 s(0.00%)p1.00(54.89%)d0.82(45.11%) 0.000059753 - 0.932509001
140 RY*(15)C4 s(17.64%)p3.31(58.37%)d1.36(23.99%) 0.000027021 - 4.760927283
141 RY*(16)C4 s(5.00%)p17.52(87.67%)d1.46(7.32%) 0.000024978 - 1.763639524
142 RY*(17)C4 s(1.14%)p69.80(79.91%)d16.55(18.95%) 0.000021833 - 2.125414807
143 RY*(18)C4 s(0.00%)p1.00(36.84%)d1.71(63.16%) 0.000000127 - 1.502376460
144 RY*(19)C4 s(0.00%)p1.00(98.55%)d0.01(1.45%) 0.000000353 - 2.817822558
145 RY*(20)C4 s(0.00%)p1.00(10.73%)d8.32(89.27%) 0.000000130 - 2.266236583
146 RY*(21)C4 s(12.07%)p0.16(1.95%)d7.13(85.98%) 0.000003378 - 3.185012658
147 RY*(22)C4 s(84.61%)p0.11(9.04%)d0.07(6.35%) 0.000005092 - 14.701472737
148 RY*(1)C5 s(0.04%)p99.99(90.21%)d99.99(9.75%) 0.005690831 - 1.302094040
149 RY*(2)C5 s(0.35%)p99.99(97.59%)d5.87(2.06%) 0.002178471 - 1.223688750
150 RY*(3)C5 s(0.00%)p1.00(79.57%)d0.26(20.43%) 0.000974082 - 0.462996032
151 RY*(4)C5 s(51.01%)p0.14(6.96%)d0.82(42.03%) 0.000961782 - 1.820043206
152 RY*(5)C5 s(0.00%)p1.00(8.62%)d10.60(91.38%) 0.000437119 - 2.458662126
153 RY*(6)C5 s(8.49%)p5.57(47.28%)d5.21(44.23%) 0.000411523 - 1.805706450
154 RY*(7)C5 s(32.00%)p0.42(13.33%)d1.71(54.67%) 0.000189903 - 1.824805056
155 RY*(8)C5 s(25.32%)p1.11(28.23%)d1.83(46.45%) 0.000123843 - 2.296377103
156 RY*(9)C5 s(0.00%)p1.00(25.56%)d2.91(74.44%) 0.000096043 - 1.261371470
157 RY*(10)C5 s(1.67%)p27.90(46.66%)d30.90(51.67%) 0.000078916 - 1.836633008
158 RY*(11)C5 s(21.04%)p3.13(65.83%)d0.62(13.13%) 0.000055712 - 3.452037641
159 RY*(12)C5 s(29.57%)p0.79(23.44%)d1.59(46.99%) 0.000040162 - 2.764569516
160 RY*(13)C5 s(1.65%)p17.62(29.04%)d42.06(69.31%) 0.000024376 - 1.763747537
161 RY*(14)C5 s(14.38%)p1.95(28.08%)d4.00(57.54%) 0.000011181 - 3.135994397
162 RY*(15)C5 s(24.46%)p2.74(67.13%)d0.34(8.42%) 0.000008095 - 1.825490917
163 RY*(16)C5 s(0.00%)p1.00(13.83%)d6.23(86.17%) 0.000000606 - 3.198295831
164 RY*(17)C5 s(88.14%)p0.12(10.72%)d0.01(1.14%) 0.000003049 - 19.246681860
165 RY*(18)C5 s(0.00%)p1.00(14.50%)d5.90(85.50%) 0.000004390 - 1.263947344
166 RY*(19)C5 s(0.00%)p1.00(70.87%)d0.41(29.13%) 0.000008854 - 0.873504769
167 RY*(20)C5 s(0.00%)p1.00(87.07%)d0.15(12.93%) 0.000000537 - 2.880124183
168 RY*(21)C5 s(1.77%)p25.61(45.25%)d29.99(52.99%) 0.000008166 - 2.409451042
169 RY*(22)C5 s(0.26%)p1.52(0.40%)d99.99(99.33%) 0.000002165 - 3.575351913
170 RY*(1)C6 s(0.24%)p99.99(89.96%)d40.39(9.79%) 0.006464749 - 1.249077488
171 RY*(2)C6 s(0.37%)p99.99(99.35%)d0.77(0.28%) 0.002242932 - 1.283819391
172 RY*(3)C6 s(0.00%)p1.00(74.17%)d0.35(25.83%) 0.000854186 - 0.457489414
173 RY*(4)C6 s(50.86%)p0.16(8.37%)d0.80(40.77%) 0.000653797 - 1.842084227
174 RY*(5)C6 s(3.67%)p10.34(37.96%)d15.90(58.37%) 0.000515893 - 1.824711281
175 RY*(6)C6 s(0.00%)p1.00(0.96%)d99.99(99.04%) 0.000456228 - 2.822552777
176 RY*(7)C6 s(40.04%)p0.43(17.19%)d1.07(42.77%) 0.000167241 - 2.797710958
177 RY*(8)C6 s(19.71%)p0.42(8.34%)d3.65(71.95%) 0.000113386 - 2.283868279
178 RY*(9)C6 s(0.00%)p1.00(25.49%)d2.92(74.51%) 0.000067141 - 1.199119464
179 RY*(10)C6 s(40.66%)p0.56(22.84%)d0.90(36.50%) 0.000056224 - 1.449997863
180 RY*(11)C6 s(1.62%)p59.19(95.77%)d1.61(2.61%) 0.000036336 - 2.249224951
181 RY*(12)C6 s(2.39%)p10.25(24.46%)d30.66(73.15%) 0.000035299 - 2.545523103
182 RY*(13)C6 s(97.80%)p0.01(0.93%)d0.01(1.27%) 0.000000904 - 19.587549899
183 RY*(14)C6 s(21.71%)p0.40(8.58%)d3.21(69.71%) 0.000006717 - 2.875150258
184 RY*(15)C6 s(6.83%)p6.91(47.20%)d6.72(45.96%) 0.000008537 - 1.349894181
185 RY*(16)C6 s(0.00%)p1.00(9.37%)d9.67(90.63%) 0.000000310 - 1.321683644
186 RY*(17)C6 s(11.89%)p6.48(77.10%)d0.93(11.02%) 0.000008740 - 2.944397431
187 RY*(18)C6 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000029 - 3.292573799
188 RY*(19)C6 s(2.19%)p26.47(57.95%)d18.21(39.86%) 0.000006138 - 1.934782719
189 RY*(20)C6 s(0.00%)p1.00(90.19%)d0.11(9.81%) 0.000003299 - 0.447707643
190 RY*(21)C6 s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.000000158 - 2.808725381
191 RY*(22)C6 s(0.14%)p29.17(4.16%)d99.99(95.70%) 0.000003031 - 3.439109088
192 RY*(1)C7 s(1.12%)p80.18(89.81%)d8.10(9.07%) 0.006380242 - 1.292546563
193 RY*(2)C7 s(0.02%)p99.99(99.34%)d41.01(0.64%) 0.002213436 - 1.345018540
194 RY*(3)C7 s(0.00%)p1.00(82.43%)d0.21(17.57%) 0.001253047 - 0.428456340
195 RY*(4)C7 s(13.57%)p2.77(37.59%)d3.60(48.84%) 0.000711606 - 1.465728415
196 RY*(5)C7 s(34.47%)p0.43(14.82%)d1.47(50.71%) 0.000656840 - 1.714672352
197 RY*(6)C7 s(0.00%)p1.00(0.19%)d99.99(99.81%) 0.000346346 - 3.087680785
198 RY*(7)C7 s(55.55%)p0.22(12.50%)d0.58(31.96%) 0.000184081 - 2.078184513
199 RY*(8)C7 s(30.07%)p0.11(3.37%)d2.21(66.56%) 0.000112310 - 1.485803429
200 RY*(9)C7 s(1.88%)p41.94(78.78%)d10.29(19.34%) 0.000047742 - 2.900267218
201 RY*(10)C7 s(12.15%)p6.46(78.50%)d0.77(9.35%) 0.000043750 - 3.132243157
202 RY*(11)C7 s(1.52%)p10.07(15.31%)d54.73(83.17%) 0.000023308 - 2.719429473
203 RY*(12)C7 s(22.35%)p0.99(22.13%)d2.48(55.51%) 0.000027974 - 2.284128511
204 RY*(13)C7 s(8.64%)p6.97(60.23%)d3.60(31.13%) 0.000002480 - 3.436250974
205 RY*(14)C7 s(81.82%)p0.20(16.12%)d0.03(2.06%) 0.000000903 - 17.751561035
206 RY*(15)C7 s(0.00%)p1.00(13.12%)d6.62(86.88%) 0.000003024 - 1.228747004
207 RY*(16)C7 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000287 - 2.480622871
208 RY*(17)C7 s(35.75%)p0.30(10.89%)d1.49(53.36%) 0.000002315 - 2.669537963
209 RY*(18)C7 s(0.00%)p1.00(4.19%)d22.87(95.81%) 0.000000565 - 1.909157385
210 RY*(19)C7 s(0.02%)p99.99(59.06%)d99.99(40.92%) 0.000001061 - 1.953436304
211 RY*(20)C7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000911 - 0.412233122
212 RY*(21)C7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000401 - 2.806437201
213 RY*(22)C7 s(1.20%)p1.41(1.69%)d80.63(97.10%) 0.000000789 - 3.464775718
214 RY*(1)C8 s(0.25%)p99.99(89.59%)d41.43(10.16%) 0.006338989 - 1.250805434
215 RY*(2)C8 s(0.10%)p99.99(99.44%)d4.87(0.47%) 0.002173216 - 1.339007178
216 RY*(3)C8 s(0.00%)p1.00(74.68%)d0.34(25.32%) 0.000793972 - 0.554091004
217 RY*(4)C8 s(39.35%)p0.51(20.26%)d1.03(40.39%) 0.000696551 - 1.732666543
218 RY*(5)C8 s(10.29%)p2.82(28.99%)d5.90(60.71%) 0.000546500 - 1.971232477
219 RY*(6)C8 s(0.00%)p1.00(0.75%)d99.99(99.25%) 0.000427796 - 2.740924550
220 RY*(7)C8 s(57.03%)p0.27(15.16%)d0.49(27.81%) 0.000165527 - 3.293328360
221 RY*(8)C8 s(30.85%)p0.11(3.32%)d2.13(65.83%) 0.000128436 - 1.872620007
222 RY*(9)C8 s(1.93%)p31.42(60.63%)d19.40(37.44%) 0.000042254 - 2.996830834
223 RY*(10)C8 s(11.66%)p3.88(45.22%)d3.70(43.12%) 0.000050565 - 1.419180487
224 RY*(11)C8 s(9.14%)p5.79(52.94%)d4.15(37.91%) 0.000026637 - 1.899340940
225 RY*(12)C8 s(0.00%)p1.00(99.64%)d0.00(0.36%) 0.000003108 - 2.792962193
226 RY*(13)C8 s(88.85%)p0.08(6.73%)d0.05(4.42%) 0.000001556 - 18.517146147
227 RY*(14)C8 s(16.62%)p1.21(20.10%)d3.81(63.27%) 0.000010168 - 3.585147764
228 RY*(15)C8 s(0.00%)p1.00(21.04%)d3.75(78.96%) 0.000004448 - 1.265606171
229 RY*(16)C8 s(0.00%)p1.00(3.83%)d25.12(96.17%) 0.000004976 - 2.811914443
230 RY*(17)C8 s(5.61%)p9.93(55.70%)d6.90(38.69%) 0.000006612 - 2.234217848
231 RY*(18)C8 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000006012 - 1.790734155
232 RY*(19)C8 s(2.72%)p22.72(61.82%)d13.03(35.46%) 0.000002655 - 1.950095213
233 RY*(20)C8 s(25.30%)p0.86(21.83%)d2.09(52.88%) 0.000009928 - 2.478651188
234 RY*(21)C8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000002479 - 0.438990893
235 RY*(22)C8 s(0.43%)p42.96(18.40%)d99.99(81.17%) 0.000000868 - 3.323674044
236 RY*(1)C9 s(0.08%)p99.99(89.88%)d99.99(10.05%) 0.005394355 - 1.310647144
237 RY*(2)C9 s(0.07%)p99.99(97.97%)d27.66(1.96%) 0.002584883 - 1.305823581
238 RY*(3)C9 s(0.00%)p1.00(90.04%)d0.11(9.96%) 0.001359259 - 0.389213784
239 RY*(4)C9 s(49.55%)p0.09(4.48%)d0.93(45.97%) 0.000857487 - 1.806896375
240 RY*(5)C9 s(6.87%)p6.99(48.05%)d6.56(45.07%) 0.000390644 - 2.118765683
241 RY*(6)C9 s(0.00%)p1.00(10.19%)d8.81(89.81%) 0.000362378 - 2.617421834
242 RY*(7)C9 s(8.53%)p5.18(44.12%)d5.55(47.35%) 0.000203905 - 1.852320596
243 RY*(8)C9 s(33.40%)p0.22(7.51%)d1.77(59.09%) 0.000147836 - 1.391489735
244 RY*(9)C9 s(0.00%)p1.00(37.75%)d1.65(62.25%) 0.000115628 - 0.841634213
245 RY*(10)C9 s(12.66%)p5.65(71.62%)d1.24(15.72%) 0.000067815 - 4.093415317
246 RY*(11)C9 s(7.79%)p3.17(24.72%)d8.66(67.49%) 0.000061046 - 3.011766789
247 RY*(12)C9 s(8.54%)p2.86(24.46%)d7.85(67.01%) 0.000043835 - 2.873950193
248 RY*(13)C9 s(52.46%)p0.72(37.51%)d0.19(10.03%) 0.000014399 - 1.109088689
249 RY*(14)C9 s(7.07%)p7.34(51.85%)d5.81(41.09%) 0.000017282 - 3.000336415
250 RY*(15)C9 s(20.53%)p1.08(22.26%)d2.79(57.21%) 0.000014119 - 3.743166927
251 RY*(16)C9 s(0.00%)p1.00(2.47%)d39.53(97.53%) 0.000009652 - 1.572929460
252 RY*(17)C9 s(0.00%)p1.00(57.31%)d0.74(42.69%) 0.000006905 - 1.044165734
253 RY*(18)C9 s(16.27%)p3.80(61.86%)d1.34(21.88%) 0.000014248 - 3.559479207
254 RY*(19)C9 s(0.00%)p1.00(98.29%)d0.02(1.71%) 0.000000925 - 2.825558367
255 RY*(20)C9 s(73.36%)p0.18(13.31%)d0.18(13.33%) 0.000001877 - 15.989925459
256 RY*(21)C9 s(0.00%)p1.00(4.00%)d24.02(96.00%) 0.000002278 - 3.227317766
257 RY*(22)C9 s(2.95%)p0.19(0.57%)d32.67(96.47%) 0.000001783 - 3.548177021
258 RY*(1)H10 s(99.63%)p0.00(0.37%) 0.000886957 - 1.579415496
259 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000179928 - 1.982925396
260 RY*(3)H10 s(81.22%)p0.23(18.78%) 0.000155452 - 1.987597228
261 RY*(4)H10 s(12.36%)p7.09(87.64%) 0.000059129 - 2.516394271
262 RY*(5)H10 s(6.84%)p13.62(93.16%) 0.000035193 - 2.611054592
263 RY*(1)H11 s(98.53%)p0.01(1.47%) 0.000518176 - 1.163748776
264 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000197321 - 1.916749547
265 RY*(3)H11 s(94.77%)p0.06(5.23%) 0.000157778 - 2.154118465
266 RY*(4)H11 s(0.90%)p99.99(99.10%) 0.000047039 - 2.601973684
267 RY*(5)H11 s(5.84%)p16.12(94.16%) 0.000037802 - 2.661915115
268 RY*(1)H12 s(97.64%)p0.02(2.36%) 0.000497060 - 1.164370653
269 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000212423 - 1.921986127
270 RY*(3)H12 s(95.86%)p0.04(4.14%) 0.000155557 - 2.122403005
271 RY*(4)H12 s(2.11%)p46.40(97.89%) 0.000043307 - 2.584630139
272 RY*(5)H12 s(4.43%)p21.56(95.57%) 0.000037032 - 2.629975221
273 RY*(1)H13 s(98.53%)p0.01(1.47%) 0.000529227 - 1.133426749
274 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000201516 - 1.914460921
275 RY*(3)H13 s(94.39%)p0.06(5.61%) 0.000156798 - 2.140271785
276 RY*(4)H13 s(0.18%)p99.99(99.82%) 0.000048356 - 2.559677512
277 RY*(5)H13 s(6.94%)p13.41(93.06%) 0.000038248 - 2.675540297
278 RY*(1)H14 s(99.91%)p0.00(0.09%) 0.000678926 - 1.381013730
279 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000216001 - 1.935655344
280 RY*(3)H14 s(87.72%)p0.14(12.28%) 0.000138664 - 1.974143566
281 RY*(4)H14 s(3.98%)p24.11(96.02%) 0.000044863 - 2.578295696
282 RY*(5)H14 s(8.43%)p10.86(91.57%) 0.000042271 - 2.599891504
283 RY*(1)H15 s(98.82%)p0.01(1.18%) 0.001140592 - 0.950941192
284 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000664207 - 1.909370035
285 RY*(3)H15 s(88.09%)p0.14(11.91%) 0.000212286 - 2.095009785
286 RY*(4)H15 s(8.75%)p10.43(91.25%) 0.000131366 - 2.540472457
287 RY*(5)H15 s(4.39%)p21.77(95.61%) 0.000032345 - 2.863405848
288 RY*(1)O16 s(1.42%)p67.71(95.89%)d1.90(2.70%) 0.002683060 - 1.062182508
289 RY*(2)O16 s(0.00%)p1.00(95.94%)d0.04(4.06%) 0.001978479 - 0.585217595
290 RY*(3)O16 s(50.29%)p0.96(48.34%)d0.03(1.38%) 0.000312635 - 1.145522881
291 RY*(4)O16 s(15.88%)p2.25(35.66%)d3.05(48.46%) 0.000245840 - 1.661752484
292 RY*(5)O16 s(1.73%)p31.26(54.19%)d25.43(44.08%) 0.000104569 - 1.563121465
293 RY*(6)O16 s(0.00%)p1.00(5.39%)d17.55(94.61%) 0.000113430 - 1.614023824
294 RY*(7)O16 s(20.82%)p2.27(47.17%)d1.54(32.01%) 0.000076070 - 2.279306735
295 RY*(8)O16 s(19.45%)p1.60(31.10%)d2.54(49.45%) 0.000050801 - 2.393655426
296 RY*(9)O16 s(0.00%)p1.00(93.33%)d0.07(6.67%) 0.000024686 - 1.294723385
297 RY*(10)O16 s(5.03%)p16.99(85.40%)d1.90(9.57%) 0.000014205 - 1.359556884
298 RY*(11)O16 s(0.99%)p93.93(93.24%)d5.81(5.77%) 0.000009728 - 5.212080077
299 RY*(12)O16 s(77.57%)p0.14(10.67%)d0.15(11.76%) 0.000019691 - 1.567667785
300 RY*(13)O16 s(99.82%)p0.00(0.12%)d0.00(0.05%) 0.000000039 - 49.490691089
301 RY*(14)O16 s(3.73%)p0.09(0.34%)d25.71(95.93%) 0.000000728 - 6.669856111
302 RY*(15)O16 s(0.54%)p99.99(90.51%)d16.70(8.95%) 0.000004869 - 4.810850999
303 RY*(16)O16 s(0.00%)p1.00(2.01%)d48.82(97.99%) 0.000001515 - 6.559158364
304 RY*(17)O16 s(0.00%)p1.00(1.85%)d53.07(98.15%) 0.000000504 - 1.597430007
305 RY*(18)O16 s(0.00%)p1.00(1.85%)d53.01(98.15%) 0.000001932 - 6.683633070
306 RY*(19)O16 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000530 - 4.933505333
307 RY*(20)O16 s(1.11%)p6.13(6.81%)d82.98(92.08%) 0.000001047 - 6.030736773
308 RY*(21)O16 s(1.49%)p0.33(0.50%)d66.00(98.02%) 0.000009357 - 1.652674394
309 RY*(22)O16 s(0.18%)p5.13(0.94%)d99.99(98.88%) 0.000000880 - 6.812833475
310 RY*(1)H17 s(93.83%)p0.07(6.17%) 0.000783288 - 0.847769431
311 RY*(2)H17 s(44.82%)p1.23(55.18%) 0.000135690 - 1.902671630
312 RY*(3)H17 s(0.18%)p99.99(99.82%) 0.000112911 - 1.922984062
313 RY*(4)H17 s(54.17%)p0.85(45.83%) 0.000096420 - 2.214439190
314 RY*(5)H17 s(7.03%)p13.23(92.97%) 0.000026076 - 2.546080998
315 RY*(1)H18 s(97.63%)p0.02(2.37%) 0.000837852 - 0.727739300
316 RY*(2)H18 s(96.52%)p0.04(3.48%) 0.000110129 - 2.051850141
317 RY*(3)H18 s(0.00%)p1.00(100.00%) 0.000108000 - 1.881056951
318 RY*(4)H18 s(3.06%)p31.72(96.94%) 0.000087184 - 2.059038015
319 RY*(5)H18 s(2.81%)p34.53(97.19%) 0.000039359 - 2.740602840
320 RY*(1)H19 s(93.83%)p0.07(6.17%) 0.000783288 - 0.847769431
321 RY*(2)H19 s(44.82%)p1.23(55.18%) 0.000135690 - 1.902671630
322 RY*(3)H19 s(0.18%)p99.99(99.82%) 0.000112911 - 1.922984062
323 RY*(4)H19 s(54.17%)p0.85(45.83%) 0.000096420 - 2.214439190
324 RY*(5)H19 s(7.03%)p13.23(92.97%) 0.000026076 - 2.546080998

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.984351367 - -0.648167120
2 BD(1)C1-H17 3, 4 1.976378988 - -0.519724737
3 BD(1)C1-H18 5, 6 1.989087434 - -0.532366615
4 BD(1)C1-H19 7, 8 1.976378988 - -0.519724737
5 BD(1)C2-N3 9, 10 1.990817570 - -0.838243518
6 BD(1)C2-O16 11, 12 1.993909406 - -1.068982955
7 BD(2)C2-O16 13, 14 1.990757886 - -0.374297606
8 BD(1)N3-C4 15, 16 1.987325311 - -0.808959504
9 BD(1)N3-H15 17, 18 1.983593659 - -0.671623209
10 BD(1)C4-C5 19, 20 1.972718304 - -0.705097073
11 BD(1)C4-C9 21, 22 1.971269256 - -0.701492580
12 BD(2)C4-C9 23, 24 1.636207961 - -0.255832691
13 BD(1)C5-C6 25, 26 1.976631615 - -0.706296501
14 BD(2)C5-C6 27, 28 1.702250060 - -0.259266823
15 BD(1)C5-H14 29, 30 1.977915899 - -0.528111830
16 BD(1)C6-C7 31, 32 1.978249177 - -0.698069535
17 BD(1)C6-H13 33, 34 1.978852144 - -0.519204559
18 BD(1)C7-C8 35, 36 1.979383473 - -0.698132430
19 BD(2)C7-C8 37, 38 1.666945801 - -0.250510035
20 BD(1)C7-H12 39, 40 1.979509238 - -0.515445552
21 BD(1)C8-C9 41, 42 1.976071005 - -0.695206421
22 BD(1)C8-H11 43, 44 1.978682982 - -0.512626242
23 BD(1)C9-H10 45, 46 1.976365982 - -0.507374037
24 CR(1)C1 47 1.999289873 - -10.046234337
25 CR(1)C2 48 1.999434975 - -10.164028680
26 CR(1)N3 49 1.999254767 - -14.192052745
27 CR(1)C4 50 1.998964930 - -10.086625023
28 CR(1)C5 51 1.999064197 - -10.035333096
29 CR(1)C6 52 1.999158524 - -10.033686928
30 CR(1)C7 53 1.999143498 - -10.027208547
31 CR(1)C8 54 1.999164951 - -10.030637875
32 CR(1)C9 55 1.999045916 - -10.023123251
33 CR(1)O16 56 1.999740845 - -18.833642617
34 LP(1)N3 57 1.668792695 - -0.274336435
35 LP(1)O16 58 1.977903939 - -0.687270829
36 LP(2)O16 59 1.866074283 - -0.256901778
37 RY*(1)C1 60 0.002269678 - 0.740368816
38 RY*(2)C1 61 0.001197544 - 0.542923663
39 RY*(3)C1 62 0.001180320 - 0.881358318
40 RY*(4)C1 63 0.000223448 - 1.134864905
41 RY*(5)C1 64 0.000228018 - 1.530943795
42 RY*(6)C1 65 0.000128359 - 2.254244260
43 RY*(7)C1 66 0.000087803 - 1.607284705
44 RY*(8)C1 67 0.000034808 - 0.442082334
45 RY*(9)C1 68 0.000030723 - 0.754596790
46 RY*(10)C1 69 0.000011024 - 0.969863762
47 RY*(11)C1 70 0.000006752 - 1.370602791
48 RY*(12)C1 71 0.000000176 - 2.919596898
49 RY*(13)C1 72 0.000008159 - 1.205125924
50 RY*(14)C1 73 0.000002908 - 3.389513819
51 RY*(15)C1 74 0.000000032 - 23.057457013
52 RY*(16)C1 75 0.000002029 - 2.801139587
53 RY*(17)C1 76 0.000007517 - 1.026200292
54 RY*(18)C1 77 0.000000768 - 3.009949450
55 RY*(19)C1 78 0.000006431 - 2.003199302
56 RY*(20)C1 79 0.000000866 - 3.319939142
57 RY*(21)C1 80 0.000006050 - 2.498280576
58 RY*(22)C1 81 0.000002527 - 2.401257107
59 RY*(1)C2 82 0.015280793 - 1.089884213
60 RY*(2)C2 83 0.005913257 - 1.602405575
61 RY*(3)C2 84 0.003209355 - 1.959800108
62 RY*(4)C2 85 0.002161545 - 2.371217392
63 RY*(5)C2 86 0.001065776 - 1.670182814
64 RY*(6)C2 87 0.001043727 - 1.187145929
65 RY*(7)C2 88 0.000316737 - 2.232451474
66 RY*(8)C2 89 0.000172958 - 3.847706513
67 RY*(9)C2 90 0.000168785 - 1.734513955
68 RY*(10)C2 91 0.000065736 - 3.105433265
69 RY*(11)C2 92 0.000032191 - 10.287751458
70 RY*(12)C2 93 0.000028161 - 0.707223968
71 RY*(13)C2 94 0.000013491 - 1.352029125
72 RY*(14)C2 95 0.000002222 - 3.758492107
73 RY*(15)C2 96 0.000000232 - 2.736094605
74 RY*(16)C2 97 0.000000020 - 2.782324933
75 RY*(17)C2 98 0.000008191 - 1.320576744
76 RY*(18)C2 99 0.000000176 - 2.887025678
77 RY*(19)C2 100 0.000002231 - 2.267573346
78 RY*(20)C2 101 0.000004335 - 3.253254748
79 RY*(21)C2 102 0.000003181 - 9.917210905
80 RY*(22)C2 103 0.000007845 - 3.393201868
81 RY*(1)N3 104 0.005262673 - 1.000629987
82 RY*(2)N3 105 0.003366034 - 0.740114865
83 RY*(3)N3 106 0.002226689 - 1.051444077
84 RY*(4)N3 107 0.000925539 - 1.493599306
85 RY*(5)N3 108 0.000694017 - 1.365172890
86 RY*(6)N3 109 0.000401993 - 1.935990920
87 RY*(7)N3 110 0.000395958 - 1.735234108
88 RY*(8)N3 111 0.000275508 - 1.239158657
89 RY*(9)N3 112 0.000126540 - 1.778036832
90 RY*(10)N3 113 0.000104775 - 1.896283166
91 RY*(11)N3 114 0.000063966 - 2.478587330
92 RY*(12)N3 115 0.000073767 - 1.530076373
93 RY*(13)N3 116 0.000059236 - 4.251941507
94 RY*(14)N3 117 0.000031546 - 4.056355786
95 RY*(15)N3 118 0.000003971 - 2.179004864
96 RY*(16)N3 119 0.000001808 - 2.975288165
97 RY*(17)N3 120 0.000011265 - 4.933826582
98 RY*(18)N3 121 0.000000111 - 34.772509954
99 RY*(19)N3 122 0.000000988 - 3.224210187
100 RY*(20)N3 123 0.000007718 - 4.637142436
101 RY*(21)N3 124 0.000000011 - 3.855774457
102 RY*(22)N3 125 0.000000278 - 4.953825603
103 RY*(1)C4 126 0.007110906 - 1.371287218
104 RY*(2)C4 127 0.004937297 - 1.341662948
105 RY*(3)C4 128 0.002003908 - 1.302550788
106 RY*(4)C4 129 0.000886445 - 2.044601995
107 RY*(5)C4 130 0.000691099 - 2.107349021
108 RY*(6)C4 131 0.000633291 - 2.749317475
109 RY*(7)C4 132 0.000482249 - 2.850441600
110 RY*(8)C4 133 0.000413322 - 1.157752392
111 RY*(9)C4 134 0.000183211 - 2.852195254
112 RY*(10)C4 135 0.000118498 - 2.152584943
113 RY*(11)C4 136 0.000079964 - 2.596220735
114 RY*(12)C4 137 0.000062321 - 3.861144570
115 RY*(13)C4 138 0.000051650 - 3.394793451
116 RY*(14)C4 139 0.000059753 - 0.932509001
117 RY*(15)C4 140 0.000027021 - 4.760927283
118 RY*(16)C4 141 0.000024978 - 1.763639524
119 RY*(17)C4 142 0.000021833 - 2.125414807
120 RY*(18)C4 143 0.000000127 - 1.502376460
121 RY*(19)C4 144 0.000000353 - 2.817822558
122 RY*(20)C4 145 0.000000130 - 2.266236583
123 RY*(21)C4 146 0.000003378 - 3.185012658
124 RY*(22)C4 147 0.000005092 - 14.701472737
125 RY*(1)C5 148 0.005690831 - 1.302094040
126 RY*(2)C5 149 0.002178471 - 1.223688750
127 RY*(3)C5 150 0.000974082 - 0.462996032
128 RY*(4)C5 151 0.000961782 - 1.820043206
129 RY*(5)C5 152 0.000437119 - 2.458662126
130 RY*(6)C5 153 0.000411523 - 1.805706450
131 RY*(7)C5 154 0.000189903 - 1.824805056
132 RY*(8)C5 155 0.000123843 - 2.296377103
133 RY*(9)C5 156 0.000096043 - 1.261371470
134 RY*(10)C5 157 0.000078916 - 1.836633008
135 RY*(11)C5 158 0.000055712 - 3.452037641
136 RY*(12)C5 159 0.000040162 - 2.764569516
137 RY*(13)C5 160 0.000024376 - 1.763747537
138 RY*(14)C5 161 0.000011181 - 3.135994397
139 RY*(15)C5 162 0.000008095 - 1.825490917
140 RY*(16)C5 163 0.000000606 - 3.198295831
141 RY*(17)C5 164 0.000003049 - 19.246681860
142 RY*(18)C5 165 0.000004390 - 1.263947344
143 RY*(19)C5 166 0.000008854 - 0.873504769
144 RY*(20)C5 167 0.000000537 - 2.880124183
145 RY*(21)C5 168 0.000008166 - 2.409451042
146 RY*(22)C5 169 0.000002165 - 3.575351913
147 RY*(1)C6 170 0.006464749 - 1.249077488
148 RY*(2)C6 171 0.002242932 - 1.283819391
149 RY*(3)C6 172 0.000854186 - 0.457489414
150 RY*(4)C6 173 0.000653797 - 1.842084227
151 RY*(5)C6 174 0.000515893 - 1.824711281
152 RY*(6)C6 175 0.000456228 - 2.822552777
153 RY*(7)C6 176 0.000167241 - 2.797710958
154 RY*(8)C6 177 0.000113386 - 2.283868279
155 RY*(9)C6 178 0.000067141 - 1.199119464
156 RY*(10)C6 179 0.000056224 - 1.449997863
157 RY*(11)C6 180 0.000036336 - 2.249224951
158 RY*(12)C6 181 0.000035299 - 2.545523103
159 RY*(13)C6 182 0.000000904 - 19.587549899
160 RY*(14)C6 183 0.000006717 - 2.875150258
161 RY*(15)C6 184 0.000008537 - 1.349894181
162 RY*(16)C6 185 0.000000310 - 1.321683644
163 RY*(17)C6 186 0.000008740 - 2.944397431
164 RY*(18)C6 187 0.000000029 - 3.292573799
165 RY*(19)C6 188 0.000006138 - 1.934782719
166 RY*(20)C6 189 0.000003299 - 0.447707643
167 RY*(21)C6 190 0.000000158 - 2.808725381
168 RY*(22)C6 191 0.000003031 - 3.439109088
169 RY*(1)C7 192 0.006380242 - 1.292546563
170 RY*(2)C7 193 0.002213436 - 1.345018540
171 RY*(3)C7 194 0.001253047 - 0.428456340
172 RY*(4)C7 195 0.000711606 - 1.465728415
173 RY*(5)C7 196 0.000656840 - 1.714672352
174 RY*(6)C7 197 0.000346346 - 3.087680785
175 RY*(7)C7 198 0.000184081 - 2.078184513
176 RY*(8)C7 199 0.000112310 - 1.485803429
177 RY*(9)C7 200 0.000047742 - 2.900267218
178 RY*(10)C7 201 0.000043750 - 3.132243157
179 RY*(11)C7 202 0.000023308 - 2.719429473
180 RY*(12)C7 203 0.000027974 - 2.284128511
181 RY*(13)C7 204 0.000002480 - 3.436250974
182 RY*(14)C7 205 0.000000903 - 17.751561035
183 RY*(15)C7 206 0.000003024 - 1.228747004
184 RY*(16)C7 207 0.000000287 - 2.480622871
185 RY*(17)C7 208 0.000002315 - 2.669537963
186 RY*(18)C7 209 0.000000565 - 1.909157385
187 RY*(19)C7 210 0.000001061 - 1.953436304
188 RY*(20)C7 211 0.000000911 - 0.412233122
189 RY*(21)C7 212 0.000000401 - 2.806437201
190 RY*(22)C7 213 0.000000789 - 3.464775718
191 RY*(1)C8 214 0.006338989 - 1.250805434
192 RY*(2)C8 215 0.002173216 - 1.339007178
193 RY*(3)C8 216 0.000793972 - 0.554091004
194 RY*(4)C8 217 0.000696551 - 1.732666543
195 RY*(5)C8 218 0.000546500 - 1.971232477
196 RY*(6)C8 219 0.000427796 - 2.740924550
197 RY*(7)C8 220 0.000165527 - 3.293328360
198 RY*(8)C8 221 0.000128436 - 1.872620007
199 RY*(9)C8 222 0.000042254 - 2.996830834
200 RY*(10)C8 223 0.000050565 - 1.419180487
201 RY*(11)C8 224 0.000026637 - 1.899340940
202 RY*(12)C8 225 0.000003108 - 2.792962193
203 RY*(13)C8 226 0.000001556 - 18.517146147
204 RY*(14)C8 227 0.000010168 - 3.585147764
205 RY*(15)C8 228 0.000004448 - 1.265606171
206 RY*(16)C8 229 0.000004976 - 2.811914443
207 RY*(17)C8 230 0.000006612 - 2.234217848
208 RY*(18)C8 231 0.000006012 - 1.790734155
209 RY*(19)C8 232 0.000002655 - 1.950095213
210 RY*(20)C8 233 0.000009928 - 2.478651188
211 RY*(21)C8 234 0.000002479 - 0.438990893
212 RY*(22)C8 235 0.000000868 - 3.323674044
213 RY*(1)C9 236 0.005394355 - 1.310647144
214 RY*(2)C9 237 0.002584883 - 1.305823581
215 RY*(3)C9 238 0.001359259 - 0.389213784
216 RY*(4)C9 239 0.000857487 - 1.806896375
217 RY*(5)C9 240 0.000390644 - 2.118765683
218 RY*(6)C9 241 0.000362378 - 2.617421834
219 RY*(7)C9 242 0.000203905 - 1.852320596
220 RY*(8)C9 243 0.000147836 - 1.391489735
221 RY*(9)C9 244 0.000115628 - 0.841634213
222 RY*(10)C9 245 0.000067815 - 4.093415317
223 RY*(11)C9 246 0.000061046 - 3.011766789
224 RY*(12)C9 247 0.000043835 - 2.873950193
225 RY*(13)C9 248 0.000014399 - 1.109088689
226 RY*(14)C9 249 0.000017282 - 3.000336415
227 RY*(15)C9 250 0.000014119 - 3.743166927
228 RY*(16)C9 251 0.000009652 - 1.572929460
229 RY*(17)C9 252 0.000006905 - 1.044165734
230 RY*(18)C9 253 0.000014248 - 3.559479207
231 RY*(19)C9 254 0.000000925 - 2.825558367
232 RY*(20)C9 255 0.000001877 - 15.989925459
233 RY*(21)C9 256 0.000002278 - 3.227317766
234 RY*(22)C9 257 0.000001783 - 3.548177021
235 RY*(1)H10 258 0.000886957 - 1.579415496
236 RY*(2)H10 259 0.000179928 - 1.982925396
237 RY*(3)H10 260 0.000155452 - 1.987597228
238 RY*(4)H10 261 0.000059129 - 2.516394271
239 RY*(5)H10 262 0.000035193 - 2.611054592
240 RY*(1)H11 263 0.000518176 - 1.163748776
241 RY*(2)H11 264 0.000197321 - 1.916749547
242 RY*(3)H11 265 0.000157778 - 2.154118465
243 RY*(4)H11 266 0.000047039 - 2.601973684
244 RY*(5)H11 267 0.000037802 - 2.661915115
245 RY*(1)H12 268 0.000497060 - 1.164370653
246 RY*(2)H12 269 0.000212423 - 1.921986127
247 RY*(3)H12 270 0.000155557 - 2.122403005
248 RY*(4)H12 271 0.000043307 - 2.584630139
249 RY*(5)H12 272 0.000037032 - 2.629975221
250 RY*(1)H13 273 0.000529227 - 1.133426749
251 RY*(2)H13 274 0.000201516 - 1.914460921
252 RY*(3)H13 275 0.000156798 - 2.140271785
253 RY*(4)H13 276 0.000048356 - 2.559677512
254 RY*(5)H13 277 0.000038248 - 2.675540297
255 RY*(1)H14 278 0.000678926 - 1.381013730
256 RY*(2)H14 279 0.000216001 - 1.935655344
257 RY*(3)H14 280 0.000138664 - 1.974143566
258 RY*(4)H14 281 0.000044863 - 2.578295696
259 RY*(5)H14 282 0.000042271 - 2.599891504
260 RY*(1)H15 283 0.001140592 - 0.950941192
261 RY*(2)H15 284 0.000664207 - 1.909370035
262 RY*(3)H15 285 0.000212286 - 2.095009785
263 RY*(4)H15 286 0.000131366 - 2.540472457
264 RY*(5)H15 287 0.000032345 - 2.863405848
265 RY*(1)O16 288 0.002683060 - 1.062182508
266 RY*(2)O16 289 0.001978479 - 0.585217595
267 RY*(3)O16 290 0.000312635 - 1.145522881
268 RY*(4)O16 291 0.000245840 - 1.661752484
269 RY*(5)O16 292 0.000104569 - 1.563121465
270 RY*(6)O16 293 0.000113430 - 1.614023824
271 RY*(7)O16 294 0.000076070 - 2.279306735
272 RY*(8)O16 295 0.000050801 - 2.393655426
273 RY*(9)O16 296 0.000024686 - 1.294723385
274 RY*(10)O16 297 0.000014205 - 1.359556884
275 RY*(11)O16 298 0.000009728 - 5.212080077
276 RY*(12)O16 299 0.000019691 - 1.567667785
277 RY*(13)O16 300 0.000000039 - 49.490691089
278 RY*(14)O16 301 0.000000728 - 6.669856111
279 RY*(15)O16 302 0.000004869 - 4.810850999
280 RY*(16)O16 303 0.000001515 - 6.559158364
281 RY*(17)O16 304 0.000000504 - 1.597430007
282 RY*(18)O16 305 0.000001932 - 6.683633070
283 RY*(19)O16 306 0.000000530 - 4.933505333
284 RY*(20)O16 307 0.000001047 - 6.030736773
285 RY*(21)O16 308 0.000009357 - 1.652674394
286 RY*(22)O16 309 0.000000880 - 6.812833475
287 RY*(1)H17 310 0.000783288 - 0.847769431
288 RY*(2)H17 311 0.000135690 - 1.902671630
289 RY*(3)H17 312 0.000112911 - 1.922984062
290 RY*(4)H17 313 0.000096420 - 2.214439190
291 RY*(5)H17 314 0.000026076 - 2.546080998
292 RY*(1)H18 315 0.000837852 - 0.727739300
293 RY*(2)H18 316 0.000110129 - 2.051850141
294 RY*(3)H18 317 0.000108000 - 1.881056951
295 RY*(4)H18 318 0.000087184 - 2.059038015
296 RY*(5)H18 319 0.000039359 - 2.740602840
297 RY*(1)H19 320 0.000783288 - 0.847769431
298 RY*(2)H19 321 0.000135690 - 1.902671630
299 RY*(3)H19 322 0.000112911 - 1.922984062
300 RY*(4)H19 323 0.000096420 - 2.214439190
301 RY*(5)H19 324 0.000026076 - 2.546080998
302 BD*(1)C1-C2 0.054863762 - 0.364035561
303 BD*(1)C1-H17 0.005832784 - 0.383511745
304 BD*(1)C1-H18 0.006071917 - 0.377281747
305 BD*(1)C1-H19 0.005832784 - 0.383511745
306 BD*(1)C2-N3 0.079192110 - 0.440412779
307 BD*(1)C2-O16 0.014009062 - 0.608042324
308 BD*(2)C2-O16 0.280298784 - 0.005672182
309 BD*(1)N3-C4 0.032051007 - 0.403970392
310 BD*(1)N3-H15 0.015521439 - 0.382348786
311 BD*(1)C4-C5 0.021079242 - 0.551160436
312 BD*(1)C4-C9 0.023474002 - 0.559465081
313 BD*(2)C4-C9 0.378789735 - 0.026542055
314 BD*(1)C5-C6 0.014251857 - 0.573601406
315 BD*(2)C5-C6 0.342089943 - 0.024258576
316 BD*(1)C5-H14 0.014168780 - 0.412754530
317 BD*(1)C6-C7 0.016233322 - 0.572139630
318 BD*(1)C6-H13 0.013605015 - 0.431527325
319 BD*(1)C7-C8 0.016332937 - 0.576985234
320 BD*(2)C7-C8 0.337965921 - 0.031483923
321 BD*(1)C7-H12 0.014082202 - 0.436297246
322 BD*(1)C8-C9 0.015393216 - 0.579143981
323 BD*(1)C8-H11 0.013752889 - 0.438006198
324 BD*(1)C9-H10 0.014870275 - 0.464078501

Quote

WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT.