WebMO Job Summary

385313: C7H13O2N TS1, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C7H13NO2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -479.899106837 Hartree
Dipole Moment 2.4652 Debye
Server class (386896)
CPU time 390.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.2647265 0.10889955410
b 0.4937343 0.01646920350
c 0.4720313 0.01574526935

Partial Charges

Atom Symbol Charge
1 C -0.255918  
2 N -0.117293  
3 C -0.235731  
4 C 0.164478  
5 C 0.376144  
6 O -0.468227  
7 O -0.431607  
8 C 0.163115  
9 C -0.488696  
10 H 0.127554  
11 H 0.123994  
12 H 0.123994  
13 H 0.128753  
14 H 0.128753  
15 H 0.100391  
16 H 0.123797  
17 C -0.255918  
18 H 0.105846  
19 H 0.126837  
20 H 0.113525  
21 H 0.113525  
22 H 0.126837  
23 H 0.105846  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.16927
2 - 2 - -19.10811
3 - 2 - -14.31884
4 - 2 - -10.30159
5 - 2 - -10.23006
6 - 2 - -10.21789
7 - 2 - -10.19656
8 - 2 - -10.19655
9 - 2 - -10.18552
10 - 2 - -10.17182
11 - 2 - -1.10715
12 - 2 - -1.02034
13 - 2 - -0.93897
14 - 2 - -0.80048
15 - 2 - -0.77109
16 - 2 - -0.71666
17 - 2 - -0.68637
18 - 2 - -0.64296
19 - 2 - -0.58796
20 - 2 - -0.55473
21 - 2 - -0.52898
22 - 2 - -0.49849
23 - 2 - -0.49075
24 - 2 - -0.47429
25 - 2 - -0.46397
26 - 2 - -0.45069
27 - 2 - -0.43017
28 - 2 - -0.42112
29 - 2 - -0.41091
30 - 2 - -0.40315
31 - 2 - -0.40134
32 - 2 - -0.37881
33 - 2 - -0.37416
34 - 2 - -0.37078
35 - 2 - -0.35987
36 - 2 - -0.3091
37 - 2 - -0.28432
38 - 2 - -0.28361
39 - 2 - -0.22971
40 - 0 - -0.05562
41 - 0 - -0.00065
42 - 0 - 0.00854
43 - 0 - 0.02391
44 - 0 - 0.0266
45 - 0 - 0.03033
46 - 0 - 0.03638
47 - 0 - 0.04068
48 - 0 - 0.05019
49 - 0 - 0.05526
50 - 0 - 0.05925
51 - 0 - 0.0631
52 - 0 - 0.06596
53 - 0 - 0.06758
54 - 0 - 0.08003
55 - 0 - 0.08237
56 - 0 - 0.0848
57 - 0 - 0.09
58 - 0 - 0.10115
59 - 0 - 0.11108
60 - 0 - 0.11714
61 - 0 - 0.12428
62 - 0 - 0.12728
63 - 0 - 0.13276
64 - 0 - 0.14317
65 - 0 - 0.14825
66 - 0 - 0.15273
67 - 0 - 0.15994
68 - 0 - 0.16444
69 - 0 - 0.17515
70 - 0 - 0.18306
71 - 0 - 0.18593
72 - 0 - 0.18767
73 - 0 - 0.19463
74 - 0 - 0.20518
75 - 0 - 0.2076
76 - 0 - 0.21246
77 - 0 - 0.21387
78 - 0 - 0.221
79 - 0 - 0.2238
80 - 0 - 0.23228
81 - 0 - 0.23983
82 - 0 - 0.24764
83 - 0 - 0.25177
84 - 0 - 0.25217
85 - 0 - 0.25929
86 - 0 - 0.26072
87 - 0 - 0.26346
88 - 0 - 0.26937
89 - 0 - 0.2758
90 - 0 - 0.29893
91 - 0 - 0.29909
92 - 0 - 0.30131
93 - 0 - 0.30929
94 - 0 - 0.31713
95 - 0 - 0.33418
96 - 0 - 0.33756
97 - 0 - 0.35663
98 - 0 - 0.36857
99 - 0 - 0.38166
100 - 0 - 0.38643
101 - 0 - 0.39449
102 - 0 - 0.39982
103 - 0 - 0.40112
104 - 0 - 0.43023
105 - 0 - 0.44382
106 - 0 - 0.46504
107 - 0 - 0.47062
108 - 0 - 0.4798
109 - 0 - 0.48636
110 - 0 - 0.4912
111 - 0 - 0.49402
112 - 0 - 0.52128
113 - 0 - 0.52677
114 - 0 - 0.54484
115 - 0 - 0.54746
116 - 0 - 0.55235
117 - 0 - 0.57287
118 - 0 - 0.58097
119 - 0 - 0.58869
120 - 0 - 0.59695
121 - 0 - 0.60517
122 - 0 - 0.61097
123 - 0 - 0.61994
124 - 0 - 0.62259
125 - 0 - 0.6249
126 - 0 - 0.63289
127 - 0 - 0.64699
128 - 0 - 0.66082
129 - 0 - 0.66314
130 - 0 - 0.67244
131 - 0 - 0.68844
132 - 0 - 0.69656
133 - 0 - 0.69789
134 - 0 - 0.70384
135 - 0 - 0.71288
136 - 0 - 0.72437
137 - 0 - 0.72508
138 - 0 - 0.74162
139 - 0 - 0.74253
140 - 0 - 0.76302
141 - 0 - 0.78536
142 - 0 - 0.79718
143 - 0 - 0.81326
144 - 0 - 0.82891
145 - 0 - 0.83008
146 - 0 - 0.85101
147 - 0 - 0.86123
148 - 0 - 0.87729
149 - 0 - 0.89253
150 - 0 - 0.894
151 - 0 - 0.91726
152 - 0 - 0.91959
153 - 0 - 0.93663
154 - 0 - 0.94374
155 - 0 - 0.98264
156 - 0 - 1.00477
157 - 0 - 1.01585
158 - 0 - 1.03936
159 - 0 - 1.04716
160 - 0 - 1.07743
161 - 0 - 1.07786
162 - 0 - 1.09099
163 - 0 - 1.11538
164 - 0 - 1.11879
165 - 0 - 1.12775
166 - 0 - 1.14039
167 - 0 - 1.16537
168 - 0 - 1.16856
169 - 0 - 1.16927
170 - 0 - 1.18593
171 - 0 - 1.18985
172 - 0 - 1.21401
173 - 0 - 1.21858
174 - 0 - 1.21998
175 - 0 - 1.26431
176 - 0 - 1.26564
177 - 0 - 1.29142
178 - 0 - 1.29304
179 - 0 - 1.32
180 - 0 - 1.32299
181 - 0 - 1.37135
182 - 0 - 1.37599
183 - 0 - 1.39448
184 - 0 - 1.42962
185 - 0 - 1.44658
186 - 0 - 1.44955
187 - 0 - 1.46114
188 - 0 - 1.49832
189 - 0 - 1.51011
190 - 0 - 1.5475
191 - 0 - 1.55287
192 - 0 - 1.56989
193 - 0 - 1.58424
194 - 0 - 1.59299
195 - 0 - 1.64855
196 - 0 - 1.67707
197 - 0 - 1.70301
198 - 0 - 1.72
199 - 0 - 1.72759
200 - 0 - 1.74922
201 - 0 - 1.74941
202 - 0 - 1.76443
203 - 0 - 1.79165
204 - 0 - 1.82059
205 - 0 - 1.83509
206 - 0 - 1.83753
207 - 0 - 1.87055
208 - 0 - 1.87318
209 - 0 - 1.89791
210 - 0 - 1.90093
211 - 0 - 1.90576
212 - 0 - 1.9457
213 - 0 - 1.9639
214 - 0 - 1.97651
215 - 0 - 2.01104
216 - 0 - 2.0502
217 - 0 - 2.11816
218 - 0 - 2.13382
219 - 0 - 2.17297
220 - 0 - 2.18476
221 - 0 - 2.18926
222 - 0 - 2.21838
223 - 0 - 2.22911
224 - 0 - 2.22925
225 - 0 - 2.23868
226 - 0 - 2.27447
227 - 0 - 2.28828
228 - 0 - 2.29518
229 - 0 - 2.31102
230 - 0 - 2.34313
231 - 0 - 2.34751
232 - 0 - 2.35234
233 - 0 - 2.37412
234 - 0 - 2.38008
235 - 0 - 2.39148
236 - 0 - 2.40242
237 - 0 - 2.41398
238 - 0 - 2.46035
239 - 0 - 2.47481
240 - 0 - 2.48973
241 - 0 - 2.49
242 - 0 - 2.55439
243 - 0 - 2.65361
244 - 0 - 2.65732
245 - 0 - 2.66035
246 - 0 - 2.66866
247 - 0 - 2.68537
248 - 0 - 2.69304
249 - 0 - 2.72002
250 - 0 - 2.74511
251 - 0 - 2.74754
252 - 0 - 2.78378
253 - 0 - 2.79674
254 - 0 - 2.80298
255 - 0 - 2.85286
256 - 0 - 2.87613
257 - 0 - 2.8846
258 - 0 - 2.89623
259 - 0 - 2.89901
260 - 0 - 2.97719
261 - 0 - 2.98007
262 - 0 - 3.13523
263 - 0 - 3.13646
264 - 0 - 3.17202
265 - 0 - 3.17894
266 - 0 - 3.18754
267 - 0 - 3.20688
268 - 0 - 3.22109
269 - 0 - 3.23674
270 - 0 - 3.26696
271 - 0 - 3.27567
272 - 0 - 3.31745
273 - 0 - 3.33254
274 - 0 - 3.33921
275 - 0 - 3.35205
276 - 0 - 3.37307
277 - 0 - 3.37595
278 - 0 - 3.38339
279 - 0 - 3.40221
280 - 0 - 3.40336
281 - 0 - 3.4219
282 - 0 - 3.43482
283 - 0 - 3.478
284 - 0 - 3.49059
285 - 0 - 3.50644
286 - 0 - 3.52772
287 - 0 - 3.53087
288 - 0 - 3.54803
289 - 0 - 3.59005
290 - 0 - 3.59231
291 - 0 - 3.61268
292 - 0 - 3.65288
293 - 0 - 3.65651
294 - 0 - 3.6634
295 - 0 - 3.69805
296 - 0 - 3.72068
297 - 0 - 3.752
298 - 0 - 3.7524
299 - 0 - 3.80529
300 - 0 - 3.86188
301 - 0 - 3.93073
302 - 0 - 3.98715
303 - 0 - 4.0049
304 - 0 - 4.08769
305 - 0 - 4.17443
306 - 0 - 4.20209
307 - 0 - 4.21318
308 - 0 - 4.22534
309 - 0 - 4.22811
310 - 0 - 4.24414
311 - 0 - 4.25128
312 - 0 - 4.28113
313 - 0 - 4.41682
314 - 0 - 4.50042
315 - 0 - 4.78317
316 - 0 - 4.965
317 - 0 - 5.00563
318 - 0 - 5.07286
319 - 0 - 5.08449
320 - 0 - 5.20577
321 - 0 - 5.25452
322 - 0 - 5.28924
323 - 0 - 5.3088
324 - 0 - 5.41589
325 - 0 - 5.42939
326 - 0 - 5.5797
327 - 0 - 5.83363
328 - 0 - 6.11473
329 - 0 - 6.77815
330 - 0 - 6.9013
331 - 0 - 6.94561
332 - 0 - 7.00564
333 - 0 - 7.05194
334 - 0 - 7.12148
335 - 0 - 7.2323
336 - 0 - 7.2753
337 - 0 - 7.45521
338 - 0 - 7.51444
339 - 0 - 23.8066
340 - 0 - 23.92214
341 - 0 - 23.9636
342 - 0 - 24.01199
343 - 0 - 24.04806
344 - 0 - 24.12021
345 - 0 - 24.26375
346 - 0 - 35.54258
347 - 0 - 50.00632
348 - 0 - 50.04013
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.34442  
2 N -0.58619  
3 C 0.12137  
4 C -0.33212  
5 C 0.78671  
6 O -0.61577  
7 O -0.56651  
8 C -0.03552  
9 C -0.58906  
10 H 0.20660  
11 H 0.20369  
12 H 0.20369  
13 H 0.18555  
14 H 0.18555  
15 H 0.21468  
16 H 0.20467  
17 C -0.34442  
18 H 0.16062  
19 H 0.19823  
20 H 0.19189  
21 H 0.19189  
22 H 0.19823  
23 H 0.16062  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999338818 - -10.061000064
2 C1 Val(2S) 1.067887928 - -0.249058988
3 C1 Ryd(4S) 0.001066639 - 0.945400926
4 C1 Ryd(3S) 0.000218874 - 0.690661360
5 C1 Ryd(5S) 0.000003042 - 23.313802348
6 C1 Val(2p) 1.106105327 - -0.091939877
7 C1 Ryd(4p) 0.002034051 - 0.604962412
8 C1 Ryd(3p) 0.000490102 - 0.576398930
9 C1 Ryd(5p) 0.000028458 - 2.825483270
10 C1 Val(2p) 1.183699253 - -0.103024879
11 C1 Ryd(4p) 0.001832349 - 0.658327666
12 C1 Ryd(3p) 0.000623339 - 0.549247850
13 C1 Ryd(5p) 0.000017643 - 2.861702978
14 C1 Val(2p) 0.972688056 - -0.083758274
15 C1 Ryd(4p) 0.002099421 - 0.614744263
16 C1 Ryd(3p) 0.000178303 - 0.588936548
17 C1 Ryd(5p) 0.000078714 - 2.834903956
18 C1 Ryd(3d) 0.001091122 - 1.912570773
19 C1 Ryd(4d) 0.000064591 - 2.851168431
20 C1 Ryd(3d) 0.001695643 - 2.026802435
21 C1 Ryd(4d) 0.000022359 - 2.979805084
22 C1 Ryd(3d) 0.000502659 - 1.736931828
23 C1 Ryd(4d) 0.000096019 - 2.634099249
24 C1 Ryd(3d) 0.001108496 - 1.880286206
25 C1 Ryd(4d) 0.000023401 - 2.786822342
26 C1 Ryd(3d) 0.001366349 - 2.003128634
27 C1 Ryd(4d) 0.000054220 - 2.943038779
28 N2 Cor(1S) 1.999455488 - -14.158156109
29 N2 Val(2S) 1.272694908 - -0.526468989
30 N2 Ryd(3S) 0.000769714 - 1.555532090
31 N2 Ryd(4S) 0.000223613 - 1.608135339
32 N2 Ryd(5S) 0.000001148 - 34.784987039
33 N2 Val(2p) 1.567450066 - -0.223767633
34 N2 Ryd(4p) 0.006979761 - 0.842931730
35 N2 Ryd(3p) 0.001133136 - 0.614237109
36 N2 Ryd(5p) 0.000023906 - 4.067501812
37 N2 Val(2p) 1.471182931 - -0.220273421
38 N2 Ryd(4p) 0.006457631 - 0.788457312
39 N2 Ryd(3p) 0.001486493 - 0.564559061
40 N2 Ryd(5p) 0.000023605 - 4.052956203
41 N2 Val(2p) 1.246527672 - -0.212187848
42 N2 Ryd(4p) 0.001642477 - 0.894056934
43 N2 Ryd(3p) 0.000588458 - 0.599276414
44 N2 Ryd(5p) 0.000058970 - 4.073646780
45 N2 Ryd(3d) 0.002156504 - 1.579090072
46 N2 Ryd(4d) 0.000160957 - 5.019881794
47 N2 Ryd(3d) 0.002507325 - 1.788639600
48 N2 Ryd(4d) 0.000087961 - 5.186174709
49 N2 Ryd(3d) 0.000341485 - 1.469742793
50 N2 Ryd(4d) 0.000227214 - 5.048982002
51 N2 Ryd(3d) 0.002416273 - 1.654340979
52 N2 Ryd(4d) 0.000145705 - 5.089267526
53 N2 Ryd(3d) 0.001261836 - 1.683671524
54 N2 Ryd(4d) 0.000188655 - 5.181217947
55 C3 Cor(1S) 1.999016905 - -10.077412645
56 C3 Val(2S) 0.932518165 - -0.186201011
57 C3 Ryd(3S) 0.002438490 - 1.095522745
58 C3 Ryd(4S) 0.000272011 - 1.759708243
59 C3 Ryd(5S) 0.000013134 - 21.157866801
60 C3 Val(2p) 1.129468725 - -0.059813055
61 C3 Ryd(4p) 0.004301082 - 1.019263411
62 C3 Ryd(3p) 0.000644067 - 0.434871365
63 C3 Ryd(5p) 0.000128027 - 3.247988806
64 C3 Val(2p) 0.903945843 - -0.030282614
65 C3 Ryd(4p) 0.005822359 - 0.923847834
66 C3 Ryd(3p) 0.000164482 - 0.561778108
67 C3 Ryd(5p) 0.000199752 - 3.390305699
68 C3 Val(2p) 0.891008074 - -0.125233464
69 C3 Ryd(4p) 0.003043419 - 0.598978437
70 C3 Ryd(3p) 0.000108916 - 0.395109601
71 C3 Ryd(5p) 0.000035005 - 2.805571684
72 C3 Ryd(3d) 0.001496177 - 2.436144141
73 C3 Ryd(4d) 0.000266067 - 3.209973794
74 C3 Ryd(3d) 0.000249004 - 1.932876182
75 C3 Ryd(4d) 0.000048691 - 2.460043714
76 C3 Ryd(3d) 0.000524362 - 2.024528229
77 C3 Ryd(4d) 0.000177983 - 2.637378429
78 C3 Ryd(3d) 0.001156375 - 2.420775425
79 C3 Ryd(4d) 0.000635117 - 3.283660106
80 C3 Ryd(3d) 0.000773818 - 2.261994105
81 C3 Ryd(4d) 0.000171684 - 2.836828935
82 C4 Cor(1S) 1.998911565 - -10.043699144
83 C4 Val(2S) 0.997956276 - -0.205193880
84 C4 Ryd(4S) 0.002516704 - 1.102201252
85 C4 Ryd(3S) 0.000133151 - 0.759996017
86 C4 Ryd(5S) 0.000011601 - 22.407258806
87 C4 Val(2p) 1.177853700 - -0.076448496
88 C4 Ryd(4p) 0.004285192 - 1.133607744
89 C4 Ryd(3p) 0.000611701 - 0.411608270
90 C4 Ryd(5p) 0.000092104 - 3.303402597
91 C4 Val(2p) 1.084558007 - -0.087066033
92 C4 Ryd(4p) 0.004374277 - 1.036464514
93 C4 Ryd(3p) 0.000207323 - 0.716441095
94 C4 Ryd(5p) 0.000203675 - 3.188152554
95 C4 Val(2p) 1.053055387 - -0.130338081
96 C4 Ryd(4p) 0.001154547 - 0.555375591
97 C4 Ryd(3p) 0.000086985 - 0.439099551
98 C4 Ryd(5p) 0.000024078 - 2.773374727
99 C4 Ryd(3d) 0.001537311 - 2.145122935
100 C4 Ryd(4d) 0.000250943 - 3.590430378
101 C4 Ryd(3d) 0.000727877 - 1.132924175
102 C4 Ryd(4d) 0.000074538 - 3.066576174
103 C4 Ryd(3d) 0.000173145 - 1.230690765
104 C4 Ryd(4d) 0.000164346 - 3.162106564
105 C4 Ryd(3d) 0.000893028 - 1.867997119
106 C4 Ryd(4d) 0.000617705 - 3.642541909
107 C4 Ryd(3d) 0.001590945 - 1.683212738
108 C4 Ryd(4d) 0.000054039 - 3.383040942
109 C5 Cor(1S) 1.999363332 - -10.184246964
110 C5 Val(2S) 0.766738294 - -0.132946932
111 C5 Ryd(3S) 0.003087920 - 0.983546442
112 C5 Ryd(4S) 0.000121325 - 3.267800648
113 C5 Ryd(5S) 0.000039893 - 19.464414341
114 C5 Val(2p) 0.769700533 - -0.004828814
115 C5 Ryd(4p) 0.020683708 - 1.208639908
116 C5 Ryd(3p) 0.000157765 - 0.605474442
117 C5 Ryd(5p) 0.000171147 - 2.362485130
118 C5 Val(2p) 0.863823641 - -0.052090884
119 C5 Ryd(4p) 0.005735957 - 1.467198908
120 C5 Ryd(3p) 0.000351163 - 0.652556237
121 C5 Ryd(5p) 0.000213574 - 2.208433949
122 C5 Val(2p) 0.772876625 - -0.128181379
123 C5 Ryd(4p) 0.000635731 - 0.787485522
124 C5 Ryd(3p) 0.000572028 - 0.547191540
125 C5 Ryd(5p) 0.000164174 - 2.264986962
126 C5 Ryd(4d) 0.002840492 - 3.316233670
127 C5 Ryd(3d) 0.000172195 - 3.251290771
128 C5 Ryd(4d) 0.001993199 - 2.670794562
129 C5 Ryd(3d) 0.000094645 - 2.531932314
130 C5 Ryd(3d) 0.001429043 - 2.356097832
131 C5 Ryd(4d) 0.000239959 - 2.459912798
132 C5 Ryd(3d) 0.001262833 - 3.319094987
133 C5 Ryd(4d) 0.000161632 - 3.475488608
134 C5 Ryd(3d) 0.000441410 - 2.686190290
135 C5 Ryd(4d) 0.000215619 - 3.007404634
136 O6 Cor(1S) 1.999742787 - -18.839901649
137 O6 Val(2S) 1.700495424 - -0.888662044
138 O6 Ryd(4S) 0.000605283 - 2.062290706
139 O6 Ryd(3S) 0.000200666 - 1.059625848
140 O6 Ryd(5S) 0.000000199 - 49.570368075
141 O6 Val(2p) 1.577101657 - -0.299658718
142 O6 Ryd(3p) 0.000710801 - 0.605967562
143 O6 Ryd(4p) 0.000115909 - 1.564223633
144 O6 Ryd(5p) 0.000109501 - 5.303156438
145 O6 Val(2p) 1.837637790 - -0.261675501
146 O6 Ryd(3p) 0.002409761 - 0.796635400
147 O6 Ryd(4p) 0.000162228 - 1.261044714
148 O6 Ryd(5p) 0.000012029 - 5.057770222
149 O6 Val(2p) 1.473112031 - -0.251552550
150 O6 Ryd(3p) 0.001290092 - 0.554206594
151 O6 Ryd(4p) 0.000092353 - 1.104403567
152 O6 Ryd(5p) 0.000012762 - 4.821192674
153 O6 Ryd(3d) 0.006341352 - 1.849813473
154 O6 Ryd(4d) 0.000093151 - 7.010349383
155 O6 Ryd(3d) 0.005852050 - 1.604459815
156 O6 Ryd(4d) 0.000050842 - 6.883539960
157 O6 Ryd(3d) 0.000248370 - 1.493292409
158 O6 Ryd(4d) 0.000009246 - 6.753043637
159 O6 Ryd(3d) 0.007006472 - 2.002749443
160 O6 Ryd(4d) 0.000035095 - 6.998729479
161 O6 Ryd(3d) 0.002312620 - 1.741708804
162 O6 Ryd(4d) 0.000010960 - 6.883410359
163 O7 Cor(1S) 1.999722560 - -18.965756394
164 O7 Val(2S) 1.629420382 - -0.894871498
165 O7 Ryd(4S) 0.003171838 - 1.264481651
166 O7 Ryd(3S) 0.000134052 - 1.160853027
167 O7 Ryd(5S) 0.000000609 - 49.432405811
168 O7 Val(2p) 1.739560326 - -0.348750131
169 O7 Ryd(3p) 0.003428989 - 0.657780141
170 O7 Ryd(4p) 0.000596418 - 0.939539021
171 O7 Ryd(5p) 0.000087418 - 5.055675643
172 O7 Val(2p) 1.389520867 - -0.323609400
173 O7 Ryd(4p) 0.002206443 - 1.221007682
174 O7 Ryd(3p) 0.000894759 - 1.184871718
175 O7 Ryd(5p) 0.000055411 - 5.006803113
176 O7 Val(2p) 1.789743747 - -0.328160980
177 O7 Ryd(3p) 0.002323764 - 0.528074819
178 O7 Ryd(4p) 0.000486299 - 0.838145543
179 O7 Ryd(5p) 0.000007563 - 4.915939927
180 O7 Ryd(3d) 0.001393989 - 2.726649606
181 O7 Ryd(4d) 0.000062054 - 7.391597491
182 O7 Ryd(3d) 0.001554278 - 2.026164631
183 O7 Ryd(4d) 0.000032454 - 6.774023060
184 O7 Ryd(3d) 0.000359422 - 2.054058284
185 O7 Ryd(4d) 0.000026903 - 6.849383498
186 O7 Ryd(3d) 0.001022493 - 2.464272315
187 O7 Ryd(4d) 0.000044417 - 7.223937351
188 O7 Ryd(3d) 0.000636313 - 2.350466018
189 O7 Ryd(4d) 0.000011419 - 6.944690729
190 C8 Cor(1S) 1.999216649 - -10.104986614
191 C8 Val(2S) 1.024116023 - -0.258772680
192 C8 Ryd(3S) 0.004183500 - 0.944897136
193 C8 Ryd(4S) 0.000167865 - 1.518575414
194 C8 Ryd(5S) 0.000003216 - 22.625108292
195 C8 Val(2p) 1.057183055 - -0.102377264
196 C8 Ryd(4p) 0.002676604 - 0.704457370
197 C8 Ryd(3p) 0.000282221 - 0.539441359
198 C8 Ryd(5p) 0.000199200 - 2.757654266
199 C8 Val(2p) 0.741050301 - -0.078670860
200 C8 Ryd(4p) 0.002144792 - 0.795701810
201 C8 Ryd(3p) 0.000490469 - 0.484155847
202 C8 Ryd(5p) 0.000176817 - 2.730607799
203 C8 Val(2p) 1.193728761 - -0.105900972
204 C8 Ryd(4p) 0.001713374 - 0.677769934
205 C8 Ryd(3p) 0.000362931 - 0.504277144
206 C8 Ryd(5p) 0.000114553 - 2.783981078
207 C8 Ryd(3d) 0.001437197 - 2.012324153
208 C8 Ryd(4d) 0.000209777 - 3.200641423
209 C8 Ryd(3d) 0.001491292 - 1.858226875
210 C8 Ryd(4d) 0.000175811 - 2.998341179
211 C8 Ryd(3d) 0.000699814 - 1.603326988
212 C8 Ryd(4d) 0.000099229 - 2.568115299
213 C8 Ryd(3d) 0.001584819 - 1.791761979
214 C8 Ryd(4d) 0.000182008 - 3.013906655
215 C8 Ryd(3d) 0.001725842 - 1.890490527
216 C8 Ryd(4d) 0.000104731 - 3.037298700
217 C9 Cor(1S) 1.999361177 - -10.031438819
218 C9 Val(2S) 1.095180338 - -0.267066301
219 C9 Ryd(3S) 0.001026421 - 0.782752167
220 C9 Ryd(4S) 0.000201352 - 0.838851228
221 C9 Ryd(5S) 0.000000806 - 23.180374105
222 C9 Val(2p) 1.130415374 - -0.100703492
223 C9 Ryd(4p) 0.001048815 - 0.564887641
224 C9 Ryd(3p) 0.000196301 - 0.268033957
225 C9 Ryd(5p) 0.000082973 - 3.049076418
226 C9 Val(2p) 1.141623500 - -0.102780946
227 C9 Ryd(4p) 0.001857336 - 0.632444617
228 C9 Ryd(3p) 0.000132934 - 0.351244005
229 C9 Ryd(5p) 0.000062708 - 3.063950201
230 C9 Val(2p) 1.211974995 - -0.101844661
231 C9 Ryd(4p) 0.000753738 - 0.555686722
232 C9 Ryd(3p) 0.000074333 - 0.268584035
233 C9 Ryd(5p) 0.000020850 - 3.090713081
234 C9 Ryd(3d) 0.001434006 - 1.990649941
235 C9 Ryd(4d) 0.000041685 - 2.977774574
236 C9 Ryd(3d) 0.001493367 - 1.897910424
237 C9 Ryd(4d) 0.000037322 - 2.932987726
238 C9 Ryd(3d) 0.000170016 - 1.612415211
239 C9 Ryd(4d) 0.000046352 - 2.627555804
240 C9 Ryd(3d) 0.000387215 - 1.737974764
241 C9 Ryd(4d) 0.000068444 - 2.760952858
242 C9 Ryd(3d) 0.001337066 - 1.860280675
243 C9 Ryd(4d) 0.000032642 - 2.889657930
244 H10 Val(1S) 0.792309497 - 0.021325605
245 H10 Ryd(2S) 0.000504721 - 0.695800884
246 H10 Ryd(3S) 0.000099572 - 2.050320404
247 H10 Ryd(2p) 0.000121612 - 2.124064750
248 H10 Ryd(2p) 0.000266525 - 2.738406536
249 H10 Ryd(2p) 0.000100528 - 1.931762719
250 H11 Val(1S) 0.794713857 - 0.027985568
251 H11 Ryd(2S) 0.000940744 - 0.910539366
252 H11 Ryd(3S) 0.000163016 - 1.857053283
253 H11 Ryd(2p) 0.000167312 - 2.287561113
254 H11 Ryd(2p) 0.000120756 - 2.024091234
255 H11 Ryd(2p) 0.000202360 - 2.506681570
256 H12 Val(1S) 0.794713857 - 0.027985568
257 H12 Ryd(2S) 0.000940744 - 0.910539366
258 H12 Ryd(3S) 0.000163016 - 1.857053284
259 H12 Ryd(2p) 0.000167312 - 2.287561113
260 H12 Ryd(2p) 0.000120756 - 2.024091234
261 H12 Ryd(2p) 0.000202360 - 2.506681570
262 H13 Val(1S) 0.812428548 - 0.017892522
263 H13 Ryd(2S) 0.001255667 - 0.692755255
264 H13 Ryd(3S) 0.000212768 - 2.193453115
265 H13 Ryd(2p) 0.000223676 - 2.384230806
266 H13 Ryd(2p) 0.000101029 - 2.155533962
267 H13 Ryd(2p) 0.000225956 - 2.552865897
268 H14 Val(1S) 0.812428548 - 0.017892522
269 H14 Ryd(2S) 0.001255667 - 0.692755255
270 H14 Ryd(3S) 0.000212768 - 2.193453115
271 H14 Ryd(2p) 0.000223676 - 2.384230806
272 H14 Ryd(2p) 0.000101029 - 2.155533962
273 H14 Ryd(2p) 0.000225956 - 2.552865897
274 H15 Val(1S) 0.783312511 - 0.036813438
275 H15 Ryd(2S) 0.001173235 - 1.091632436
276 H15 Ryd(3S) 0.000128612 - 1.840089337
277 H15 Ryd(2p) 0.000407131 - 2.907176970
278 H15 Ryd(2p) 0.000070431 - 2.484077792
279 H15 Ryd(2p) 0.000231858 - 1.895094408
280 H16 Val(1S) 0.793275596 - 0.050056986
281 H16 Ryd(2S) 0.001111227 - 1.173753767
282 H16 Ryd(3S) 0.000192689 - 1.726831264
283 H16 Ryd(2p) 0.000474279 - 2.896676882
284 H16 Ryd(2p) 0.000094259 - 2.498180103
285 H16 Ryd(2p) 0.000181562 - 1.922845239
286 C17 Cor(1S) 1.999338818 - -10.061000064
287 C17 Val(2S) 1.067887928 - -0.249058988
288 C17 Ryd(4S) 0.001066639 - 0.945400926
289 C17 Ryd(3S) 0.000218874 - 0.690661360
290 C17 Ryd(5S) 0.000003042 - 23.313802348
291 C17 Val(2p) 1.106105327 - -0.091939877
292 C17 Ryd(4p) 0.002034051 - 0.604962412
293 C17 Ryd(3p) 0.000490102 - 0.576398930
294 C17 Ryd(5p) 0.000028458 - 2.825483270
295 C17 Val(2p) 1.183699253 - -0.103024879
296 C17 Ryd(4p) 0.001832349 - 0.658327666
297 C17 Ryd(3p) 0.000623339 - 0.549247850
298 C17 Ryd(5p) 0.000017643 - 2.861702978
299 C17 Val(2p) 0.972688056 - -0.083758274
300 C17 Ryd(4p) 0.002099421 - 0.614744263
301 C17 Ryd(3p) 0.000178303 - 0.588936548
302 C17 Ryd(5p) 0.000078714 - 2.834903956
303 C17 Ryd(3d) 0.001091122 - 1.912570773
304 C17 Ryd(4d) 0.000064591 - 2.851168431
305 C17 Ryd(3d) 0.001695643 - 2.026802435
306 C17 Ryd(4d) 0.000022359 - 2.979805084
307 C17 Ryd(3d) 0.000502659 - 1.736931828
308 C17 Ryd(4d) 0.000096019 - 2.634099249
309 C17 Ryd(3d) 0.001108496 - 1.880286206
310 C17 Ryd(4d) 0.000023401 - 2.786822342
311 C17 Ryd(3d) 0.001366349 - 2.003128634
312 C17 Ryd(4d) 0.000054220 - 2.943038779
313 H18 Val(1S) 0.835553396 - 0.010555510
314 H18 Ryd(2S) 0.003178301 - 0.552965635
315 H18 Ryd(3S) 0.000096309 - 2.289821609
316 H18 Ryd(2p) 0.000258440 - 2.602416059
317 H18 Ryd(2p) 0.000155461 - 2.198058608
318 H18 Ryd(2p) 0.000134286 - 2.089413360
319 H19 Val(1S) 0.800847378 - 0.030052071
320 H19 Ryd(2S) 0.000307150 - 0.567726748
321 H19 Ryd(3S) 0.000133790 - 2.163448027
322 H19 Ryd(2p) 0.000117312 - 2.284244712
323 H19 Ryd(2p) 0.000137863 - 1.984136373
324 H19 Ryd(2p) 0.000224400 - 2.699683015
325 H20 Val(1S) 0.806879253 - 0.025645322
326 H20 Ryd(2S) 0.000629844 - 0.487346948
327 H20 Ryd(3S) 0.000159503 - 2.257757517
328 H20 Ryd(2p) 0.000114079 - 2.056312256
329 H20 Ryd(2p) 0.000238650 - 2.803868331
330 H20 Ryd(2p) 0.000091226 - 2.110553593
331 H21 Val(1S) 0.806879253 - 0.025645322
332 H21 Ryd(2S) 0.000629844 - 0.487346947
333 H21 Ryd(3S) 0.000159503 - 2.257757517
334 H21 Ryd(2p) 0.000114079 - 2.056312256
335 H21 Ryd(2p) 0.000238650 - 2.803868331
336 H21 Ryd(2p) 0.000091226 - 2.110553593
337 H22 Val(1S) 0.800847378 - 0.030052071
338 H22 Ryd(2S) 0.000307150 - 0.567726748
339 H22 Ryd(3S) 0.000133790 - 2.163448027
340 H22 Ryd(2p) 0.000117312 - 2.284244712
341 H22 Ryd(2p) 0.000137863 - 1.984136373
342 H22 Ryd(2p) 0.000224400 - 2.699683015
343 H23 Val(1S) 0.835553396 - 0.010555510
344 H23 Ryd(2S) 0.003178301 - 0.552965635
345 H23 Ryd(3S) 0.000096309 - 2.289821609
346 H23 Ryd(2p) 0.000258440 - 2.602416059
347 H23 Ryd(2p) 0.000155461 - 2.198058608
348 H23 Ryd(2p) 0.000134286 - 2.089413360

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(24.97%)p3.00(74.86%)d0.01(0.16%) 0.761277858 - -0.064488719
2 BD(1)N2(C1) 2s(29.02%)p2.44(70.82%)d0.01(0.16%) 1.231996956 - -0.302326035
3 BD(1)C1(H21) 1s(24.56%)p3.07(75.34%)d0.00(0.11%) 1.192673344 - -0.144087926
4 BD(1)H21(C1) 21s(99.97%)p0.00(0.03%) 0.807098461 - 0.027318386
5 BD(1)C1(H22) 1s(25.04%)p2.99(74.86%)d0.00(0.10%) 1.196878837 - -0.144907007
6 BD(1)H22(C1) 22s(99.97%)p0.00(0.03%) 0.801069134 - 0.031399683
7 BD(1)C1(H23) 1s(25.47%)p2.92(74.43%)d0.00(0.10%) 1.187024834 - -0.152506308
8 BD(1)H23(C1) 23s(99.97%)p0.00(0.03%) 0.835761761 - 0.014661166
9 BD(1)N2(C3) 2s(29.76%)p2.35(70.05%)d0.01(0.19%) 1.222700016 - -0.298841346
10 BD(1)C3(N2) 3s(29.36%)p2.40(70.53%)d0.00(0.11%) 0.784894205 - -0.050500261
11 BD(1)N2(C17) 2s(29.02%)p2.44(70.82%)d0.01(0.16%) 1.231996956 - -0.302326035
12 BD(1)C17(N2) 17s(24.97%)p3.00(74.86%)d0.01(0.16%) 0.761277858 - -0.064488719
13 BD(1)C3(C4) 3s(40.46%)p1.47(59.41%)d0.00(0.13%) 0.978058929 - -0.052996586
14 BD(1)C4(C3) 4s(39.45%)p1.53(60.43%)d0.00(0.12%) 1.026776591 - -0.074938245
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.892175407 - -0.127571188
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.054120143 - -0.131597451
17 BD(1)C3(H16) 3s(30.19%)p2.31(69.75%)d0.00(0.07%) 1.209241824 - -0.142919201
18 BD(1)H16(C3) 16s(99.95%)p0.00(0.05%) 0.793695777 - 0.053103455
19 BD(1)C4(C5) 4s(30.92%)p2.23(68.96%)d0.00(0.13%) 1.030964690 - -0.124888902
20 BD(1)C5(C4) 5s(38.49%)p1.60(61.46%)d0.00(0.04%) 1.002916565 - -0.126496641
21 BD(1)C4(H15) 4s(29.61%)p2.38(70.33%)d0.00(0.06%) 1.208292654 - -0.147665754
22 BD(1)H15(C4) 15s(99.96%)p0.00(0.04%) 0.783633767 - 0.039954255
23 BD(1)C5(O6) 5s(34.18%)p1.92(65.73%)d0.00(0.09%) 0.712564990 - 0.015624884
24 BD(1)O6(C5) 6s(41.18%)p1.42(58.28%)d0.01(0.54%) 1.304240347 - -0.488939486
25 BD(2)C5(O6) 5s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.773223088 - -0.126655164
26 BD(2)O6(C5) 6s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.478966818 - -0.254126393
27 BD(1)C5(O7) 5s(27.30%)p2.66(72.50%)d0.01(0.20%) 0.690296292 - -0.050122957
28 BD(1)O7(C5) 7s(32.09%)p2.11(67.83%)d0.00(0.08%) 1.404205411 - -0.502618035
29 BD(1)O7(C8) 7s(28.42%)p2.52(71.53%)d0.00(0.05%) 1.392190475 - -0.480111984
30 BD(1)C8(O7) 8s(19.65%)p4.08(80.08%)d0.01(0.27%) 0.630115613 - -0.080625376
31 BD(1)C8(C9) 8s(30.92%)p2.23(68.99%)d0.00(0.08%) 1.009352273 - -0.131432161
32 BD(1)C9(C8) 9s(29.09%)p2.43(70.79%)d0.00(0.12%) 0.988882811 - -0.123020110
33 BD(1)C8(H13) 8s(24.85%)p3.02(75.04%)d0.00(0.11%) 1.192728612 - -0.153253825
34 BD(1)H13(C8) 13s(99.97%)p0.00(0.03%) 0.812696400 - 0.020383019
35 BD(1)C8(H14) 8s(24.85%)p3.02(75.04%)d0.00(0.11%) 1.192728612 - -0.153253825
36 BD(1)H14(C8) 14s(99.97%)p0.00(0.03%) 0.812696400 - 0.020383019
37 BD(1)C9(H10) 9s(23.23%)p3.30(76.67%)d0.00(0.10%) 1.193677847 - -0.143432908
38 BD(1)H10(C9) 10s(99.97%)p0.00(0.03%) 0.792536092 - 0.022604918
39 BD(1)C9(H11) 9s(23.86%)p3.19(76.04%)d0.00(0.09%) 1.201556956 - -0.145335858
40 BD(1)H11(C9) 11s(99.97%)p0.00(0.03%) 0.794925036 - 0.029836799
41 BD(1)C9(H12) 9s(23.86%)p3.19(76.04%)d0.00(0.09%) 1.201556956 - -0.145335858
42 BD(1)H12(C9) 12s(99.97%)p0.00(0.03%) 0.794925036 - 0.029836799
43 BD(1)C17(H18) 17s(25.47%)p2.92(74.43%)d0.00(0.10%) 1.187024834 - -0.152506308
44 BD(1)H18(C17) 18s(99.97%)p0.00(0.03%) 0.835761761 - 0.014661166
45 BD(1)C17(H19) 17s(25.04%)p2.99(74.86%)d0.00(0.10%) 1.196878837 - -0.144907007
46 BD(1)H19(C17) 19s(99.97%)p0.00(0.03%) 0.801069134 - 0.031399683
47 BD(1)C17(H20) 17s(24.56%)p3.07(75.34%)d0.00(0.11%) 1.192673344 - -0.144087926
48 BD(1)H20(C17) 20s(99.97%)p0.00(0.03%) 0.807098461 - 0.027318386
49 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999333328 - -10.060937517
50 CR(1)N2 s(100.00%) 1.999455401 - -14.158164491
51 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999020437 - -10.077739661
52 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998911837 - -10.043917471
53 CR(1)C5 s(100.00%) 1.999361971 - -10.184309453
54 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999741040 - -18.841286003
55 CR(1)O7 s(100.00%) 1.999722424 - -18.966305778
56 CR(1)C8 s(100.00%) 1.999213781 - -10.104968311
57 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999358561 - -10.031287077
58 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999333328 - -10.060937517
59 LP(1)N2 s(12.07%)p7.28(87.84%)d0.01(0.09%) 1.886487782 - -0.271182503
60 LP(1)O6 s(58.77%)p0.70(41.13%)d0.00(0.10%) 1.979179861 - -0.696035847
61 LP(2)O6 s(0.00%)p1.00(99.66%)d0.00(0.34%) 1.847961600 - -0.264502407
62 LP(1)O7 s(39.50%)p1.53(60.45%)d0.00(0.04%) 1.966749873 - -0.578194554
63 LP(2)O7 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.791554603 - -0.328850506
64 RY*(1)C1 s(14.87%)p4.23(62.96%)d1.49(22.17%) 0.002646098 - 0.972377425
65 RY*(2)C1 s(4.03%)p21.45(86.50%)d2.35(9.47%) 0.002240906 - 0.878410640
66 RY*(3)C1 s(13.88%)p5.59(77.61%)d0.61(8.50%) 0.001067191 - 1.083996592
67 RY*(4)C1 s(10.41%)p7.93(82.62%)d0.67(6.97%) 0.000608887 - 0.820048273
68 RY*(5)C1 s(32.08%)p0.25(7.92%)d1.87(60.00%) 0.000193949 - 1.005321895
69 RY*(6)C1 s(4.74%)p6.87(32.61%)d13.20(62.64%) 0.000161359 - 1.114868697
70 RY*(7)C1 s(16.68%)p1.16(19.33%)d3.84(64.00%) 0.000162200 - 1.004656648
71 RY*(8)C1 s(1.70%)p23.68(40.18%)d34.26(58.13%) 0.000051415 - 2.776472173
72 RY*(9)C1 s(1.55%)p24.67(38.16%)d38.98(60.29%) 0.000046731 - 1.180687320
73 RY*(10)C1 s(12.12%)p3.55(42.98%)d3.70(44.90%) 0.000006007 - 1.254660699
74 RY*(11)C1 s(5.65%)p6.30(35.59%)d10.40(58.75%) 0.000015542 - 1.203775354
75 RY*(12)C1 s(2.62%)p29.08(76.05%)d8.16(21.33%) 0.000001084 - 2.660301797
76 RY*(13)C1 s(0.49%)p99.99(91.34%)d16.72(8.17%) 0.000006252 - 2.287956113
77 RY*(14)C1 s(1.40%)p1.22(1.70%)d69.40(96.90%) 0.000002009 - 2.941919440
78 RY*(15)C1 s(98.01%)p0.01(0.98%)d0.01(1.02%) 0.000000105 - 22.830375042
79 RY*(16)C1 s(1.38%)p2.89(4.00%)d68.45(94.62%) 0.000000265 - 3.357780771
80 RY*(17)C1 s(43.00%)p0.98(42.34%)d0.34(14.66%) 0.000007300 - 0.739110910
81 RY*(18)C1 s(0.30%)p99.99(91.63%)d27.17(8.07%) 0.000003484 - 2.863273636
82 RY*(19)C1 s(19.43%)p1.76(34.10%)d2.39(46.48%) 0.000001404 - 1.789876973
83 RY*(20)C1 s(1.20%)p6.42(7.68%)d76.18(91.13%) 0.000000526 - 3.053284358
84 RY*(21)C1 s(0.22%)p28.58(6.43%)d99.99(93.35%) 0.000000837 - 2.456540483
85 RY*(22)C1 s(14.21%)p1.25(17.80%)d4.79(67.99%) 0.000003422 - 2.521676422
86 RY*(1)N2 s(3.06%)p31.46(96.19%)d0.25(0.75%) 0.008699379 - 0.681111501
87 RY*(2)N2 s(10.23%)p7.44(76.15%)d1.33(13.62%) 0.001618700 - 1.099986518
88 RY*(3)N2 s(0.00%)p1.00(78.57%)d0.27(21.43%) 0.000967034 - 1.364885903
89 RY*(4)N2 s(21.91%)p2.22(48.62%)d1.35(29.47%) 0.000632945 - 1.574590733
90 RY*(5)N2 s(17.10%)p2.46(42.11%)d2.39(40.79%) 0.000489494 - 2.207652811
91 RY*(6)N2 s(1.92%)p29.97(57.57%)d21.08(40.50%) 0.000322955 - 1.643018336
92 RY*(7)N2 s(0.00%)p1.00(31.83%)d2.14(68.17%) 0.000285298 - 3.048724480
93 RY*(8)N2 s(0.00%)p1.00(42.24%)d1.37(57.76%) 0.000162299 - 3.057623002
94 RY*(9)N2 s(19.30%)p0.72(13.94%)d3.46(66.76%) 0.000106347 - 2.445079641
95 RY*(10)N2 s(0.00%)p1.00(17.32%)d4.77(82.68%) 0.000087103 - 2.237090943
96 RY*(11)N2 s(32.03%)p0.32(10.24%)d1.80(57.74%) 0.000072970 - 2.419000632
97 RY*(12)N2 s(37.23%)p0.92(34.33%)d0.76(28.44%) 0.000033558 - 1.643616141
98 RY*(13)N2 s(0.00%)p1.00(56.88%)d0.76(43.12%) 0.000035691 - 2.729366928
99 RY*(14)N2 s(12.23%)p0.88(10.78%)d6.30(76.99%) 0.000005261 - 3.606229558
100 RY*(15)N2 s(9.28%)p1.54(14.28%)d8.24(76.44%) 0.000013694 - 1.772590286
101 RY*(16)N2 s(0.00%)p1.00(6.84%)d13.62(93.16%) 0.000000289 - 4.710384449
102 RY*(17)N2 s(0.00%)p1.00(66.53%)d0.50(33.47%) 0.000000927 - 1.908577474
103 RY*(18)N2 s(3.41%)p26.24(89.55%)d2.06(7.04%) 0.000004185 - 3.848645171
104 RY*(19)N2 s(4.88%)p4.03(19.70%)d15.44(75.41%) 0.000009425 - 4.100863179
105 RY*(20)N2 s(23.33%)p0.45(10.54%)d2.83(66.12%) 0.000006875 - 3.578225034
106 RY*(21)N2 s(99.73%)p0.00(0.08%)d0.00(0.19%) 0.000000118 - 34.931311953
107 RY*(22)N2 s(4.49%)p16.97(76.18%)d4.31(19.33%) 0.000002234 - 3.530698511
108 RY*(1)C3 s(9.76%)p8.28(80.75%)d0.97(9.49%) 0.006047349 - 1.230419677
109 RY*(2)C3 s(11.84%)p7.17(84.87%)d0.28(3.29%) 0.003788096 - 1.217645477
110 RY*(3)C3 s(0.00%)p1.00(93.01%)d0.08(6.99%) 0.002629501 - 0.773258977
111 RY*(4)C3 s(24.54%)p2.07(50.77%)d1.01(24.70%) 0.000783779 - 1.439703320
112 RY*(5)C3 s(38.69%)p0.37(14.51%)d1.21(46.80%) 0.000632506 - 2.092087940
113 RY*(6)C3 s(25.51%)p0.52(13.26%)d2.40(61.22%) 0.000384934 - 1.636180240
114 RY*(7)C3 s(0.00%)p1.00(20.34%)d3.92(79.66%) 0.000211279 - 1.283119852
115 RY*(8)C3 s(16.29%)p1.36(22.14%)d3.78(61.57%) 0.000188721 - 3.621998777
116 RY*(9)C3 s(10.92%)p3.79(41.37%)d4.37(47.71%) 0.000154759 - 1.460543865
117 RY*(10)C3 s(7.01%)p5.06(35.49%)d8.21(57.50%) 0.000126758 - 3.151907672
118 RY*(11)C3 s(0.00%)p1.00(45.90%)d1.18(54.10%) 0.000099177 - 1.372220194
119 RY*(12)C3 s(0.00%)p1.00(50.33%)d0.99(49.67%) 0.000058588 - 1.273142659
120 RY*(13)C3 s(7.52%)p4.04(30.35%)d8.26(62.13%) 0.000053900 - 2.724605897
121 RY*(14)C3 s(15.50%)p2.89(44.77%)d2.56(39.73%) 0.000021155 - 3.654523635
122 RY*(15)C3 s(0.00%)p1.00(14.53%)d5.88(85.47%) 0.000014315 - 1.858944911
123 RY*(16)C3 s(13.54%)p4.32(58.50%)d2.07(27.96%) 0.000015030 - 2.607963246
124 RY*(17)C3 s(80.95%)p0.18(14.76%)d0.05(4.29%) 0.000002600 - 17.215000613
125 RY*(18)C3 s(0.00%)p1.00(74.47%)d0.34(25.53%) 0.000007145 - 2.956363909
126 RY*(19)C3 s(0.00%)p1.00(1.49%)d66.07(98.51%) 0.000000041 - 3.339773500
127 RY*(20)C3 s(32.04%)p0.72(22.93%)d1.41(45.03%) 0.000007383 - 1.615998226
128 RY*(21)C3 s(3.74%)p22.05(82.43%)d3.70(13.83%) 0.000006992 - 2.946386826
129 RY*(22)C3 s(2.15%)p1.59(3.43%)d43.91(94.42%) 0.000002923 - 3.396010489
130 RY*(1)C4 s(0.24%)p99.99(90.84%)d37.32(8.92%) 0.004650514 - 1.249645208
131 RY*(2)C4 s(6.00%)p15.29(91.82%)d0.36(2.18%) 0.003876382 - 1.056598374
132 RY*(3)C4 s(70.75%)p0.18(12.50%)d0.24(16.75%) 0.001188568 - 1.651392796
133 RY*(4)C4 s(0.00%)p1.00(67.61%)d0.48(32.39%) 0.000942804 - 0.676159586
134 RY*(5)C4 s(9.07%)p5.72(51.86%)d4.31(39.06%) 0.000801683 - 0.928405816
135 RY*(6)C4 s(2.66%)p12.82(34.15%)d23.73(63.19%) 0.000412018 - 1.564133608
136 RY*(7)C4 s(9.92%)p1.69(16.75%)d7.39(73.33%) 0.000286902 - 1.926043422
137 RY*(8)C4 s(0.00%)p1.00(21.66%)d3.62(78.34%) 0.000225484 - 1.519447591
138 RY*(9)C4 s(13.86%)p4.59(63.58%)d1.63(22.56%) 0.000166700 - 1.749598431
139 RY*(10)C4 s(11.95%)p2.05(24.51%)d5.31(63.53%) 0.000118085 - 1.672147694
140 RY*(11)C4 s(0.00%)p1.00(4.28%)d22.35(95.72%) 0.000102320 - 0.926799285
141 RY*(12)C4 s(1.32%)p31.07(40.98%)d43.75(57.71%) 0.000089342 - 2.720425261
142 RY*(13)C4 s(49.24%)p0.40(19.60%)d0.63(31.15%) 0.000041386 - 2.579642576
143 RY*(14)C4 s(0.27%)p99.99(52.24%)d99.99(47.49%) 0.000042153 - 2.539895139
144 RY*(15)C4 s(0.00%)p1.00(79.06%)d0.26(20.94%) 0.000048460 - 0.674890794
145 RY*(16)C4 s(8.87%)p7.25(64.31%)d3.02(26.82%) 0.000018572 - 4.592006163
146 RY*(17)C4 s(19.77%)p1.19(23.62%)d2.86(56.61%) 0.000018827 - 2.559360759
147 RY*(18)C4 s(0.00%)p1.00(26.49%)d2.77(73.51%) 0.000016482 - 2.488029043
148 RY*(19)C4 s(0.00%)p1.00(1.58%)d62.34(98.42%) 0.000000673 - 3.256857241
149 RY*(20)C4 s(0.00%)p1.00(99.37%)d0.01(0.63%) 0.000004540 - 2.819223377
150 RY*(21)C4 s(89.24%)p0.12(10.27%)d0.01(0.49%) 0.000001242 - 20.226390274
151 RY*(22)C4 s(6.84%)p0.48(3.25%)d13.14(89.90%) 0.000001098 - 3.334796169
152 RY*(1)C5 s(5.78%)p16.29(94.07%)d0.03(0.16%) 0.019683028 - 1.173883404
153 RY*(2)C5 s(6.84%)p11.35(77.68%)d2.26(15.48%) 0.005374169 - 1.580466609
154 RY*(3)C5 s(0.00%)p1.00(9.29%)d9.77(90.71%) 0.003263368 - 2.129074645
155 RY*(4)C5 s(3.02%)p5.20(15.72%)d26.90(81.26%) 0.002985298 - 2.905956988
156 RY*(5)C5 s(0.00%)p1.00(12.29%)d7.14(87.71%) 0.001284820 - 1.705986609
157 RY*(6)C5 s(14.63%)p1.10(16.10%)d4.73(69.27%) 0.000913946 - 2.485327059
158 RY*(7)C5 s(70.00%)p0.17(11.59%)d0.26(18.41%) 0.000556291 - 1.765416998
159 RY*(8)C5 s(13.37%)p4.73(63.28%)d1.75(23.35%) 0.000280123 - 1.611800453
160 RY*(9)C5 s(0.00%)p1.00(88.86%)d0.13(11.14%) 0.000197410 - 0.633197993
161 RY*(10)C5 s(8.51%)p3.70(31.51%)d7.05(59.98%) 0.000152559 - 3.590570475
162 RY*(11)C5 s(48.25%)p0.88(42.45%)d0.19(9.30%) 0.000081878 - 6.407698963
163 RY*(12)C5 s(25.23%)p2.29(57.78%)d0.67(17.00%) 0.000054035 - 4.136422440
164 RY*(13)C5 s(10.24%)p3.96(40.51%)d4.81(49.25%) 0.000030887 - 3.812116311
165 RY*(14)C5 s(0.00%)p1.00(75.10%)d0.33(24.90%) 0.000030297 - 0.942309445
166 RY*(15)C5 s(65.88%)p0.18(12.09%)d0.33(22.03%) 0.000003532 - 8.962224524
167 RY*(16)C5 s(0.00%)p1.00(5.98%)d15.71(94.02%) 0.000000538 - 2.708576114
168 RY*(17)C5 s(0.00%)p1.00(96.81%)d0.03(3.19%) 0.000005380 - 2.687831444
169 RY*(18)C5 s(0.00%)p1.00(11.84%)d7.45(88.16%) 0.000000503 - 2.809899064
170 RY*(19)C5 s(0.83%)p99.99(92.10%)d8.55(7.07%) 0.000008835 - 2.723869234
171 RY*(20)C5 s(6.82%)p0.76(5.21%)d12.91(87.98%) 0.000005239 - 4.588331636
172 RY*(21)C5 s(1.16%)p34.06(39.61%)d50.92(59.22%) 0.000005805 - 2.414788269
173 RY*(22)C5 s(19.48%)p0.03(0.62%)d4.10(79.90%) 0.000006992 - 3.088570172
174 RY*(1)O6 s(4.42%)p20.70(91.42%)d0.94(4.16%) 0.002387630 - 1.076457907
175 RY*(2)O6 s(0.00%)p1.00(93.86%)d0.07(6.14%) 0.001444532 - 0.738076473
176 RY*(3)O6 s(56.36%)p0.71(40.23%)d0.06(3.41%) 0.000764964 - 2.285807261
177 RY*(4)O6 s(19.82%)p1.33(26.42%)d2.71(53.76%) 0.000342980 - 1.594027101
178 RY*(5)O6 s(0.00%)p1.00(0.45%)d99.99(99.55%) 0.000210246 - 1.662357737
179 RY*(6)O6 s(12.64%)p3.69(46.60%)d3.23(40.76%) 0.000191836 - 1.461653042
180 RY*(7)O6 s(5.11%)p4.63(23.69%)d13.92(71.20%) 0.000135079 - 1.974927000
181 RY*(8)O6 s(2.82%)p33.85(95.60%)d0.56(1.57%) 0.000076043 - 1.955796028
182 RY*(9)O6 s(0.00%)p1.00(84.27%)d0.19(15.73%) 0.000045293 - 1.551224440
183 RY*(10)O6 s(11.95%)p7.06(84.38%)d0.31(3.68%) 0.000031248 - 1.657740966
184 RY*(11)O6 s(1.13%)p17.67(19.98%)d69.76(78.89%) 0.000030494 - 2.536902382
185 RY*(12)O6 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000148 - 4.970519877
186 RY*(13)O6 s(99.87%)p0.00(0.12%)d0.00(0.01%) 0.000000037 - 49.508782377
187 RY*(14)O6 s(0.05%)p23.59(1.27%)d99.99(98.68%) 0.000003199 - 6.245355000
188 RY*(15)O6 s(0.00%)p1.00(11.37%)d7.79(88.63%) 0.000000253 - 1.490112542
189 RY*(16)O6 s(0.00%)p1.00(10.43%)d8.59(89.57%) 0.000000445 - 6.180697593
190 RY*(17)O6 s(0.08%)p99.99(94.19%)d71.76(5.73%) 0.000002143 - 4.987174726
191 RY*(18)O6 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000009 - 6.623723837
192 RY*(19)O6 s(2.60%)p27.13(70.46%)d10.37(26.94%) 0.000006996 - 3.538288193
193 RY*(20)O6 s(0.12%)p3.55(0.42%)d99.99(99.46%) 0.000000286 - 6.912808243
194 RY*(21)O6 s(83.06%)p0.06(5.15%)d0.14(11.79%) 0.000007783 - 1.307573632
195 RY*(22)O6 s(0.02%)p48.14(0.98%)d99.99(99.00%) 0.000000117 - 6.725415512
196 RY*(1)O7 s(35.20%)p1.71(60.22%)d0.13(4.58%) 0.005240568 - 0.774754294
197 RY*(2)O7 s(0.00%)p1.00(95.40%)d0.05(4.60%) 0.002755892 - 0.873738285
198 RY*(3)O7 s(0.98%)p98.21(96.04%)d3.05(2.98%) 0.001713664 - 0.963087655
199 RY*(4)O7 s(48.44%)p0.96(46.66%)d0.10(4.91%) 0.000883808 - 1.330133402
200 RY*(5)O7 s(20.37%)p3.29(67.07%)d0.62(12.56%) 0.000573386 - 1.423097055
201 RY*(6)O7 s(0.71%)p99.99(90.40%)d12.50(8.89%) 0.000440048 - 1.402040885
202 RY*(7)O7 s(0.00%)p1.00(5.07%)d18.72(94.93%) 0.000175650 - 2.547318502
203 RY*(8)O7 s(35.25%)p1.23(43.51%)d0.60(21.25%) 0.000117329 - 3.164653507
204 RY*(9)O7 s(7.62%)p1.42(10.80%)d10.70(81.58%) 0.000075641 - 2.512197138
205 RY*(10)O7 s(0.00%)p1.00(65.20%)d0.53(34.80%) 0.000038036 - 1.291784971
206 RY*(11)O7 s(17.94%)p1.36(24.47%)d3.21(57.59%) 0.000031261 - 2.282980328
207 RY*(12)O7 s(13.67%)p0.49(6.71%)d5.82(79.62%) 0.000011067 - 2.141128534
208 RY*(13)O7 s(10.28%)p8.25(84.82%)d0.48(4.90%) 0.000002438 - 4.482150261
209 RY*(14)O7 s(1.21%)p2.72(3.30%)d78.79(95.49%) 0.000001201 - 7.141231214
210 RY*(15)O7 s(0.00%)p1.00(30.69%)d2.26(69.31%) 0.000005416 - 1.523440147
211 RY*(16)O7 s(0.00%)p1.00(4.12%)d23.25(95.88%) 0.000000265 - 6.577224167
212 RY*(17)O7 s(99.64%)p0.00(0.03%)d0.00(0.33%) 0.000000050 - 49.517815329
213 RY*(18)O7 s(0.00%)p1.00(0.22%)d99.99(99.78%) 0.000004229 - 6.271935400
214 RY*(19)O7 s(8.17%)p7.80(63.67%)d3.45(28.16%) 0.000004745 - 3.827361531
215 RY*(20)O7 s(0.27%)p6.94(1.87%)d99.99(97.86%) 0.000007075 - 7.110591996
216 RY*(21)O7 s(0.00%)p1.00(99.38%)d0.01(0.62%) 0.000000339 - 4.901037815
217 RY*(22)O7 s(0.23%)p2.78(0.63%)d99.99(99.14%) 0.000000294 - 6.946051117
218 RY*(1)C8 s(29.91%)p1.97(58.78%)d0.38(11.31%) 0.003752917 - 1.074617756
219 RY*(2)C8 s(19.22%)p3.33(64.02%)d0.87(16.75%) 0.002155898 - 1.083531931
220 RY*(3)C8 s(0.00%)p1.00(71.82%)d0.39(28.18%) 0.001849406 - 1.072762050
221 RY*(4)C8 s(8.13%)p6.63(53.86%)d4.68(38.02%) 0.001048129 - 1.338929510
222 RY*(5)C8 s(1.61%)p19.11(30.69%)d42.14(67.70%) 0.000971763 - 1.276290704
223 RY*(6)C8 s(0.00%)p1.00(36.00%)d1.78(64.00%) 0.000798671 - 1.363624083
224 RY*(7)C8 s(35.22%)p1.34(47.18%)d0.50(17.60%) 0.000299422 - 2.041786867
225 RY*(8)C8 s(0.00%)p1.00(41.71%)d1.40(58.29%) 0.000163077 - 0.919592738
226 RY*(9)C8 s(31.06%)p0.87(26.95%)d1.35(41.99%) 0.000168924 - 1.558614082
227 RY*(10)C8 s(20.54%)p3.10(63.63%)d0.77(15.83%) 0.000081611 - 0.853037291
228 RY*(11)C8 s(0.00%)p1.00(16.45%)d5.08(83.55%) 0.000029475 - 2.645204841
229 RY*(12)C8 s(4.25%)p6.97(29.63%)d15.56(66.12%) 0.000038663 - 1.412342022
230 RY*(13)C8 s(34.44%)p1.40(48.11%)d0.51(17.46%) 0.000013877 - 2.287070163
231 RY*(14)C8 s(1.28%)p2.44(3.12%)d74.60(95.60%) 0.000002140 - 3.311261944
232 RY*(15)C8 s(0.00%)p1.00(26.55%)d2.77(73.45%) 0.000000076 - 1.653964841
233 RY*(16)C8 s(0.00%)p1.00(8.46%)d10.82(91.54%) 0.000000081 - 2.554846634
234 RY*(17)C8 s(10.49%)p8.05(84.40%)d0.49(5.12%) 0.000002800 - 2.270679056
235 RY*(18)C8 s(0.00%)p1.00(99.13%)d0.01(0.87%) 0.000000170 - 2.781936314
236 RY*(19)C8 s(6.53%)p10.78(70.38%)d3.54(23.09%) 0.000002200 - 1.442166445
237 RY*(20)C8 s(94.98%)p0.05(4.65%)d0.00(0.37%) 0.000000386 - 22.302684329
238 RY*(21)C8 s(1.46%)p9.42(13.79%)d57.88(84.74%) 0.000001640 - 2.337637488
239 RY*(22)C8 s(0.62%)p2.49(1.54%)d99.99(97.85%) 0.000000635 - 3.431305248
240 RY*(1)C9 s(10.21%)p8.48(86.55%)d0.32(3.24%) 0.002248109 - 0.788136499
241 RY*(2)C9 s(0.00%)p1.00(79.74%)d0.25(20.26%) 0.000749602 - 0.961331448
242 RY*(3)C9 s(33.13%)p1.93(64.04%)d0.09(2.83%) 0.000468326 - 1.628876880
243 RY*(4)C9 s(39.82%)p1.30(51.79%)d0.21(8.38%) 0.000221654 - 0.770222188
244 RY*(5)C9 s(19.35%)p0.91(17.61%)d3.26(63.04%) 0.000112937 - 1.265373272
245 RY*(6)C9 s(0.00%)p1.00(35.68%)d1.80(64.32%) 0.000112938 - 1.037174304
246 RY*(7)C9 s(0.00%)p1.00(34.65%)d1.89(65.35%) 0.000031432 - 1.196966861
247 RY*(8)C9 s(5.68%)p4.36(24.74%)d12.26(69.59%) 0.000038702 - 1.578179761
248 RY*(9)C9 s(3.63%)p25.48(92.45%)d1.08(3.92%) 0.000005906 - 2.885891142
249 RY*(10)C9 s(11.99%)p7.22(86.64%)d0.11(1.36%) 0.000004002 - 0.304053038
250 RY*(11)C9 s(17.35%)p4.06(70.38%)d0.71(12.27%) 0.000002940 - 2.233434028
251 RY*(12)C9 s(0.00%)p1.00(91.39%)d0.09(8.61%) 0.000000110 - 2.953470397
252 RY*(13)C9 s(43.33%)p0.52(22.71%)d0.78(33.96%) 0.000009122 - 1.141545333
253 RY*(14)C9 s(4.95%)p0.29(1.42%)d18.92(93.63%) 0.000001625 - 3.272474463
254 RY*(15)C9 s(0.00%)p1.00(17.22%)d4.81(82.78%) 0.000004984 - 2.086178817
255 RY*(16)C9 s(0.00%)p1.00(39.22%)d1.55(60.78%) 0.000000349 - 1.555273177
256 RY*(17)C9 s(99.65%)p0.00(0.16%)d0.00(0.19%) 0.000000364 - 23.170886198
257 RY*(18)C9 s(0.00%)p1.00(2.24%)d43.67(97.76%) 0.000000179 - 3.193377315
258 RY*(19)C9 s(5.18%)p13.75(71.25%)d4.55(23.57%) 0.000005851 - 0.874995493
259 RY*(20)C9 s(0.47%)p11.08(5.23%)d99.99(94.30%) 0.000003284 - 2.269276086
260 RY*(21)C9 s(4.44%)p0.85(3.77%)d20.68(91.79%) 0.000003269 - 1.937009726
261 RY*(22)C9 s(0.79%)p2.00(1.58%)d99.99(97.64%) 0.000003250 - 2.815209250
262 RY*(1)H10 s(92.21%)p0.08(7.79%) 0.000543999 - 0.898599835
263 RY*(2)H10 s(46.12%)p1.17(53.88%) 0.000150339 - 1.936981877
264 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000100528 - 1.931762719
265 RY*(4)H10 s(54.57%)p0.83(45.43%) 0.000059563 - 2.076881953
266 RY*(5)H10 s(7.13%)p13.03(92.87%) 0.000011935 - 2.694849595
267 RY*(1)H11 s(98.00%)p0.02(2.00%) 0.000960025 - 0.949580679
268 RY*(2)H11 s(76.11%)p0.31(23.89%) 0.000192058 - 1.923415063
269 RY*(3)H11 s(0.89%)p99.99(99.11%) 0.000113855 - 2.019927421
270 RY*(4)H11 s(20.44%)p3.89(79.56%) 0.000075443 - 2.057791719
271 RY*(5)H11 s(4.59%)p20.81(95.41%) 0.000041630 - 2.633360453
272 RY*(1)H12 s(98.00%)p0.02(2.00%) 0.000960025 - 0.949580679
273 RY*(2)H12 s(76.11%)p0.31(23.89%) 0.000192058 - 1.923415063
274 RY*(3)H12 s(0.89%)p99.99(99.11%) 0.000113855 - 2.019927421
275 RY*(4)H12 s(20.44%)p3.89(79.56%) 0.000075443 - 2.057791719
276 RY*(5)H12 s(4.59%)p20.81(95.41%) 0.000041630 - 2.633360453
277 RY*(1)H13 s(96.86%)p0.03(3.14%) 0.001302492 - 0.746636871
278 RY*(2)H13 s(66.45%)p0.50(33.55%) 0.000285684 - 2.098525337
279 RY*(3)H13 s(23.97%)p3.17(76.03%) 0.000090563 - 2.252686174
280 RY*(4)H13 s(6.75%)p13.82(93.25%) 0.000043074 - 2.717935876
281 RY*(5)H13 s(6.01%)p15.63(93.99%) 0.000029429 - 2.160564280
282 RY*(1)H14 s(96.86%)p0.03(3.14%) 0.001302492 - 0.746636871
283 RY*(2)H14 s(66.45%)p0.50(33.55%) 0.000285684 - 2.098525337
284 RY*(3)H14 s(23.97%)p3.17(76.03%) 0.000090563 - 2.252686174
285 RY*(4)H14 s(6.75%)p13.82(93.25%) 0.000043074 - 2.717935876
286 RY*(5)H14 s(6.01%)p15.63(93.99%) 0.000029429 - 2.160564280
287 RY*(1)H15 s(99.95%)p0.00(0.05%) 0.001179136 - 1.094353709
288 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000231858 - 1.895094408
289 RY*(3)H15 s(81.36%)p0.23(18.64%) 0.000142732 - 2.080930025
290 RY*(4)H15 s(8.10%)p11.34(91.90%) 0.000076198 - 2.692708182
291 RY*(5)H15 s(10.63%)p8.41(89.37%) 0.000060088 - 2.451843801
292 RY*(1)H16 s(100.00%)p0.00(0.00%) 0.001116877 - 1.170252279
293 RY*(2)H16 s(96.43%)p0.04(3.57%) 0.000197135 - 1.750701225
294 RY*(3)H16 s(0.00%)p1.00(100.00%) 0.000181562 - 1.922845239
295 RY*(4)H16 s(3.22%)p30.01(96.78%) 0.000083402 - 2.561457373
296 RY*(5)H16 s(0.40%)p99.99(99.60%) 0.000054859 - 2.809984670
297 RY*(1)C17 s(14.87%)p4.23(62.96%)d1.49(22.17%) 0.002646098 - 0.972377425
298 RY*(2)C17 s(4.03%)p21.45(86.50%)d2.35(9.47%) 0.002240906 - 0.878410640
299 RY*(3)C17 s(13.88%)p5.59(77.61%)d0.61(8.50%) 0.001067191 - 1.083996592
300 RY*(4)C17 s(10.41%)p7.93(82.62%)d0.67(6.97%) 0.000608887 - 0.820048273
301 RY*(5)C17 s(32.08%)p0.25(7.92%)d1.87(60.00%) 0.000193949 - 1.005321896
302 RY*(6)C17 s(4.74%)p6.87(32.61%)d13.20(62.64%) 0.000161359 - 1.114868696
303 RY*(7)C17 s(16.68%)p1.16(19.33%)d3.84(64.00%) 0.000162200 - 1.004656649
304 RY*(8)C17 s(1.70%)p23.68(40.18%)d34.26(58.13%) 0.000051415 - 2.776472174
305 RY*(9)C17 s(1.55%)p24.67(38.16%)d38.98(60.29%) 0.000046731 - 1.180687321
306 RY*(10)C17 s(12.12%)p3.55(42.98%)d3.70(44.90%) 0.000006007 - 1.254660698
307 RY*(11)C17 s(5.65%)p6.30(35.59%)d10.40(58.75%) 0.000015542 - 1.203775352
308 RY*(12)C17 s(2.62%)p29.08(76.05%)d8.16(21.33%) 0.000001084 - 2.660301796
309 RY*(13)C17 s(0.49%)p99.99(91.34%)d16.72(8.17%) 0.000006252 - 2.287956111
310 RY*(14)C17 s(1.40%)p1.22(1.70%)d69.40(96.90%) 0.000002009 - 2.941919440
311 RY*(15)C17 s(98.01%)p0.01(0.98%)d0.01(1.02%) 0.000000105 - 22.830375042
312 RY*(16)C17 s(1.38%)p2.89(4.00%)d68.45(94.62%) 0.000000265 - 3.357780771
313 RY*(17)C17 s(43.00%)p0.98(42.34%)d0.34(14.66%) 0.000007300 - 0.739110911
314 RY*(18)C17 s(0.30%)p99.99(91.63%)d27.17(8.07%) 0.000003484 - 2.863273636
315 RY*(19)C17 s(19.43%)p1.76(34.10%)d2.39(46.48%) 0.000001404 - 1.789876981
316 RY*(20)C17 s(1.20%)p6.42(7.68%)d76.18(91.13%) 0.000000526 - 3.053284360
317 RY*(21)C17 s(0.22%)p28.58(6.43%)d99.99(93.35%) 0.000000837 - 2.456540482
318 RY*(22)C17 s(14.21%)p1.25(17.80%)d4.79(67.99%) 0.000003422 - 2.521676416
319 RY*(1)H18 s(99.98%)p0.00(0.02%) 0.003231412 - 0.547838427
320 RY*(2)H18 s(0.48%)p99.99(99.52%) 0.000133136 - 2.176935905
321 RY*(3)H18 s(20.54%)p3.87(79.46%) 0.000108277 - 2.020594838
322 RY*(4)H18 s(77.97%)p0.28(22.03%) 0.000093573 - 2.178105503
323 RY*(5)H18 s(1.05%)p94.02(98.95%) 0.000048034 - 2.805094942
324 RY*(1)H19 s(89.27%)p0.12(10.73%) 0.000339505 - 0.812367309
325 RY*(2)H19 s(46.14%)p1.17(53.86%) 0.000161544 - 2.067796176
326 RY*(3)H19 s(53.44%)p0.87(46.56%) 0.000110533 - 2.041998294
327 RY*(4)H19 s(4.59%)p20.79(95.41%) 0.000059930 - 2.195942875
328 RY*(5)H19 s(6.59%)p14.17(93.41%) 0.000027246 - 2.579786609
329 RY*(1)H20 s(97.56%)p0.02(2.44%) 0.000646463 - 0.549651429
330 RY*(2)H20 s(83.92%)p0.19(16.08%) 0.000170834 - 2.197957874
331 RY*(3)H20 s(13.84%)p6.22(86.16%) 0.000110965 - 1.983624906
332 RY*(4)H20 s(2.01%)p48.71(97.99%) 0.000050091 - 2.132566237
333 RY*(5)H20 s(2.69%)p36.21(97.31%) 0.000035742 - 2.850365134
334 RY*(1)H21 s(97.56%)p0.02(2.44%) 0.000646463 - 0.549651429
335 RY*(2)H21 s(83.92%)p0.19(16.08%) 0.000170834 - 2.197957874
336 RY*(3)H21 s(13.84%)p6.22(86.16%) 0.000110965 - 1.983624906
337 RY*(4)H21 s(2.01%)p48.71(97.99%) 0.000050091 - 2.132566237
338 RY*(5)H21 s(2.69%)p36.21(97.31%) 0.000035742 - 2.850365135
339 RY*(1)H22 s(89.27%)p0.12(10.73%) 0.000339505 - 0.812367309
340 RY*(2)H22 s(46.14%)p1.17(53.86%) 0.000161544 - 2.067796176
341 RY*(3)H22 s(53.44%)p0.87(46.56%) 0.000110533 - 2.041998294
342 RY*(4)H22 s(4.59%)p20.79(95.41%) 0.000059930 - 2.195942876
343 RY*(5)H22 s(6.59%)p14.17(93.41%) 0.000027246 - 2.579786608
344 RY*(1)H23 s(99.98%)p0.00(0.02%) 0.003231412 - 0.547838427
345 RY*(2)H23 s(0.48%)p99.99(99.52%) 0.000133136 - 2.176935905
346 RY*(3)H23 s(20.54%)p3.87(79.46%) 0.000108277 - 2.020594839
347 RY*(4)H23 s(77.97%)p0.28(22.03%) 0.000093573 - 2.178105503
348 RY*(5)H23 s(1.05%)p94.02(98.95%) 0.000048034 - 2.805094942

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 1, 2 1.979836377 - -0.707243077
2 BD(1)C1-H21 3, 4 1.988854578 - -0.513941029
3 BD(1)C1-H22 5, 6 1.990391726 - -0.515493500
4 BD(1)C1-H23 7, 8 1.995215398 - -0.514774431
5 BD(1)N2-C3 9, 10 1.983933655 - -0.740765192
6 BD(1)N2-C17 11, 12 1.979836376 - -0.707243076
7 BD(1)C3-C4 13, 14 1.983877784 - -0.767411573
8 BD(2)C3-C4 15, 16 1.902679990 - -0.289981191
9 BD(1)C3-H16 17, 18 1.976944321 - -0.524374475
10 BD(1)C4-C5 19, 20 1.974447801 - -0.673231369
11 BD(1)C4-H15 21, 22 1.975245735 - -0.532414725
12 BD(1)C5-O6 23, 24 1.995802422 - -1.086164629
13 BD(2)C5-O6 25, 26 1.986896156 - -0.384337801
14 BD(1)C5-O7 27, 28 1.992025290 - -0.912659594
15 BD(1)O7-C8 29, 30 1.989334784 - -0.812720221
16 BD(1)C8-C9 31, 32 1.991032263 - -0.638120052
17 BD(1)C8-H13 33, 34 1.984539491 - -0.518522590
18 BD(1)C8-H14 35, 36 1.984539492 - -0.518522590
19 BD(1)C9-H10 37, 38 1.981928059 - -0.508685949
20 BD(1)C9-H11 39, 40 1.988049403 - -0.507760622
21 BD(1)C9-H12 41, 42 1.988049403 - -0.507760622
22 BD(1)C17-H18 43, 44 1.995215398 - -0.514774431
23 BD(1)C17-H19 45, 46 1.990391726 - -0.515493500
24 BD(1)C17-H20 47, 48 1.988854578 - -0.513941029
25 CR(1)C1 49 1.999333328 - -10.060937517
26 CR(1)N2 50 1.999455401 - -14.158164491
27 CR(1)C3 51 1.999020437 - -10.077739661
28 CR(1)C4 52 1.998911837 - -10.043917471
29 CR(1)C5 53 1.999361971 - -10.184309453
30 CR(1)O6 54 1.999741039 - -18.841285993
31 CR(1)O7 55 1.999722424 - -18.966305778
32 CR(1)C8 56 1.999213781 - -10.104968311
33 CR(1)C9 57 1.999358561 - -10.031287077
34 CR(1)C17 58 1.999333328 - -10.060937517
35 LP(1)N2 59 1.886487782 - -0.271182503
36 LP(1)O6 60 1.979179860 - -0.696035847
37 LP(2)O6 61 1.847961600 - -0.264502407
38 LP(1)O7 62 1.966749873 - -0.578194554
39 LP(2)O7 63 1.791554603 - -0.328850506
40 RY*(1)C1 64 0.002646098 - 0.972377425
41 RY*(2)C1 65 0.002240906 - 0.878410640
42 RY*(3)C1 66 0.001067191 - 1.083996592
43 RY*(4)C1 67 0.000608887 - 0.820048273
44 RY*(5)C1 68 0.000193949 - 1.005321895
45 RY*(6)C1 69 0.000161359 - 1.114868697
46 RY*(7)C1 70 0.000162200 - 1.004656648
47 RY*(8)C1 71 0.000051415 - 2.776472173
48 RY*(9)C1 72 0.000046731 - 1.180687320
49 RY*(10)C1 73 0.000006007 - 1.254660699
50 RY*(11)C1 74 0.000015542 - 1.203775354
51 RY*(12)C1 75 0.000001084 - 2.660301797
52 RY*(13)C1 76 0.000006252 - 2.287956113
53 RY*(14)C1 77 0.000002009 - 2.941919440
54 RY*(15)C1 78 0.000000105 - 22.830375042
55 RY*(16)C1 79 0.000000265 - 3.357780771
56 RY*(17)C1 80 0.000007300 - 0.739110910
57 RY*(18)C1 81 0.000003484 - 2.863273636
58 RY*(19)C1 82 0.000001404 - 1.789876973
59 RY*(20)C1 83 0.000000526 - 3.053284358
60 RY*(21)C1 84 0.000000837 - 2.456540483
61 RY*(22)C1 85 0.000003422 - 2.521676422
62 RY*(1)N2 86 0.008699379 - 0.681111501
63 RY*(2)N2 87 0.001618700 - 1.099986518
64 RY*(3)N2 88 0.000967034 - 1.364885903
65 RY*(4)N2 89 0.000632945 - 1.574590733
66 RY*(5)N2 90 0.000489494 - 2.207652811
67 RY*(6)N2 91 0.000322955 - 1.643018336
68 RY*(7)N2 92 0.000285298 - 3.048724480
69 RY*(8)N2 93 0.000162299 - 3.057623002
70 RY*(9)N2 94 0.000106347 - 2.445079641
71 RY*(10)N2 95 0.000087103 - 2.237090943
72 RY*(11)N2 96 0.000072970 - 2.419000632
73 RY*(12)N2 97 0.000033558 - 1.643616141
74 RY*(13)N2 98 0.000035691 - 2.729366928
75 RY*(14)N2 99 0.000005261 - 3.606229558
76 RY*(15)N2 100 0.000013694 - 1.772590286
77 RY*(16)N2 101 0.000000289 - 4.710384449
78 RY*(17)N2 102 0.000000927 - 1.908577474
79 RY*(18)N2 103 0.000004185 - 3.848645171
80 RY*(19)N2 104 0.000009425 - 4.100863179
81 RY*(20)N2 105 0.000006875 - 3.578225034
82 RY*(21)N2 106 0.000000118 - 34.931311953
83 RY*(22)N2 107 0.000002234 - 3.530698511
84 RY*(1)C3 108 0.006047349 - 1.230419677
85 RY*(2)C3 109 0.003788096 - 1.217645477
86 RY*(3)C3 110 0.002629501 - 0.773258977
87 RY*(4)C3 111 0.000783779 - 1.439703320
88 RY*(5)C3 112 0.000632506 - 2.092087940
89 RY*(6)C3 113 0.000384934 - 1.636180240
90 RY*(7)C3 114 0.000211279 - 1.283119852
91 RY*(8)C3 115 0.000188721 - 3.621998777
92 RY*(9)C3 116 0.000154759 - 1.460543865
93 RY*(10)C3 117 0.000126758 - 3.151907672
94 RY*(11)C3 118 0.000099177 - 1.372220194
95 RY*(12)C3 119 0.000058588 - 1.273142659
96 RY*(13)C3 120 0.000053900 - 2.724605897
97 RY*(14)C3 121 0.000021155 - 3.654523635
98 RY*(15)C3 122 0.000014315 - 1.858944911
99 RY*(16)C3 123 0.000015030 - 2.607963246
100 RY*(17)C3 124 0.000002600 - 17.215000613
101 RY*(18)C3 125 0.000007145 - 2.956363909
102 RY*(19)C3 126 0.000000041 - 3.339773500
103 RY*(20)C3 127 0.000007383 - 1.615998226
104 RY*(21)C3 128 0.000006992 - 2.946386826
105 RY*(22)C3 129 0.000002923 - 3.396010489
106 RY*(1)C4 130 0.004650514 - 1.249645208
107 RY*(2)C4 131 0.003876382 - 1.056598374
108 RY*(3)C4 132 0.001188568 - 1.651392796
109 RY*(4)C4 133 0.000942804 - 0.676159586
110 RY*(5)C4 134 0.000801683 - 0.928405816
111 RY*(6)C4 135 0.000412018 - 1.564133608
112 RY*(7)C4 136 0.000286902 - 1.926043422
113 RY*(8)C4 137 0.000225484 - 1.519447591
114 RY*(9)C4 138 0.000166700 - 1.749598431
115 RY*(10)C4 139 0.000118085 - 1.672147694
116 RY*(11)C4 140 0.000102320 - 0.926799285
117 RY*(12)C4 141 0.000089342 - 2.720425261
118 RY*(13)C4 142 0.000041386 - 2.579642576
119 RY*(14)C4 143 0.000042153 - 2.539895139
120 RY*(15)C4 144 0.000048460 - 0.674890794
121 RY*(16)C4 145 0.000018572 - 4.592006163
122 RY*(17)C4 146 0.000018827 - 2.559360759
123 RY*(18)C4 147 0.000016482 - 2.488029043
124 RY*(19)C4 148 0.000000673 - 3.256857241
125 RY*(20)C4 149 0.000004540 - 2.819223377
126 RY*(21)C4 150 0.000001242 - 20.226390274
127 RY*(22)C4 151 0.000001098 - 3.334796169
128 RY*(1)C5 152 0.019683028 - 1.173883404
129 RY*(2)C5 153 0.005374169 - 1.580466609
130 RY*(3)C5 154 0.003263368 - 2.129074645
131 RY*(4)C5 155 0.002985298 - 2.905956988
132 RY*(5)C5 156 0.001284820 - 1.705986609
133 RY*(6)C5 157 0.000913946 - 2.485327059
134 RY*(7)C5 158 0.000556291 - 1.765416998
135 RY*(8)C5 159 0.000280123 - 1.611800453
136 RY*(9)C5 160 0.000197410 - 0.633197993
137 RY*(10)C5 161 0.000152559 - 3.590570475
138 RY*(11)C5 162 0.000081878 - 6.407698963
139 RY*(12)C5 163 0.000054035 - 4.136422440
140 RY*(13)C5 164 0.000030887 - 3.812116311
141 RY*(14)C5 165 0.000030297 - 0.942309445
142 RY*(15)C5 166 0.000003532 - 8.962224524
143 RY*(16)C5 167 0.000000538 - 2.708576114
144 RY*(17)C5 168 0.000005380 - 2.687831444
145 RY*(18)C5 169 0.000000503 - 2.809899064
146 RY*(19)C5 170 0.000008835 - 2.723869234
147 RY*(20)C5 171 0.000005239 - 4.588331636
148 RY*(21)C5 172 0.000005805 - 2.414788269
149 RY*(22)C5 173 0.000006992 - 3.088570172
150 RY*(1)O6 174 0.002387630 - 1.076457907
151 RY*(2)O6 175 0.001444532 - 0.738076473
152 RY*(3)O6 176 0.000764964 - 2.285807261
153 RY*(4)O6 177 0.000342980 - 1.594027101
154 RY*(5)O6 178 0.000210246 - 1.662357737
155 RY*(6)O6 179 0.000191836 - 1.461653042
156 RY*(7)O6 180 0.000135079 - 1.974927000
157 RY*(8)O6 181 0.000076043 - 1.955796028
158 RY*(9)O6 182 0.000045293 - 1.551224440
159 RY*(10)O6 183 0.000031248 - 1.657740966
160 RY*(11)O6 184 0.000030494 - 2.536902382
161 RY*(12)O6 185 0.000000148 - 4.970519877
162 RY*(13)O6 186 0.000000037 - 49.508782377
163 RY*(14)O6 187 0.000003199 - 6.245355000
164 RY*(15)O6 188 0.000000253 - 1.490112542
165 RY*(16)O6 189 0.000000445 - 6.180697593
166 RY*(17)O6 190 0.000002143 - 4.987174726
167 RY*(18)O6 191 0.000000009 - 6.623723837
168 RY*(19)O6 192 0.000006996 - 3.538288193
169 RY*(20)O6 193 0.000000286 - 6.912808243
170 RY*(21)O6 194 0.000007783 - 1.307573632
171 RY*(22)O6 195 0.000000117 - 6.725415512
172 RY*(1)O7 196 0.005240568 - 0.774754294
173 RY*(2)O7 197 0.002755892 - 0.873738285
174 RY*(3)O7 198 0.001713664 - 0.963087655
175 RY*(4)O7 199 0.000883808 - 1.330133402
176 RY*(5)O7 200 0.000573386 - 1.423097055
177 RY*(6)O7 201 0.000440048 - 1.402040885
178 RY*(7)O7 202 0.000175650 - 2.547318502
179 RY*(8)O7 203 0.000117329 - 3.164653507
180 RY*(9)O7 204 0.000075641 - 2.512197138
181 RY*(10)O7 205 0.000038036 - 1.291784971
182 RY*(11)O7 206 0.000031261 - 2.282980328
183 RY*(12)O7 207 0.000011067 - 2.141128534
184 RY*(13)O7 208 0.000002438 - 4.482150261
185 RY*(14)O7 209 0.000001201 - 7.141231214
186 RY*(15)O7 210 0.000005416 - 1.523440147
187 RY*(16)O7 211 0.000000265 - 6.577224167
188 RY*(17)O7 212 0.000000050 - 49.517815329
189 RY*(18)O7 213 0.000004229 - 6.271935400
190 RY*(19)O7 214 0.000004745 - 3.827361531
191 RY*(20)O7 215 0.000007075 - 7.110591996
192 RY*(21)O7 216 0.000000339 - 4.901037815
193 RY*(22)O7 217 0.000000294 - 6.946051117
194 RY*(1)C8 218 0.003752917 - 1.074617756
195 RY*(2)C8 219 0.002155898 - 1.083531931
196 RY*(3)C8 220 0.001849406 - 1.072762050
197 RY*(4)C8 221 0.001048129 - 1.338929510
198 RY*(5)C8 222 0.000971763 - 1.276290704
199 RY*(6)C8 223 0.000798671 - 1.363624083
200 RY*(7)C8 224 0.000299422 - 2.041786867
201 RY*(8)C8 225 0.000163077 - 0.919592738
202 RY*(9)C8 226 0.000168924 - 1.558614082
203 RY*(10)C8 227 0.000081611 - 0.853037291
204 RY*(11)C8 228 0.000029475 - 2.645204841
205 RY*(12)C8 229 0.000038663 - 1.412342022
206 RY*(13)C8 230 0.000013877 - 2.287070163
207 RY*(14)C8 231 0.000002140 - 3.311261944
208 RY*(15)C8 232 0.000000076 - 1.653964841
209 RY*(16)C8 233 0.000000081 - 2.554846634
210 RY*(17)C8 234 0.000002800 - 2.270679056
211 RY*(18)C8 235 0.000000170 - 2.781936314
212 RY*(19)C8 236 0.000002200 - 1.442166445
213 RY*(20)C8 237 0.000000386 - 22.302684329
214 RY*(21)C8 238 0.000001640 - 2.337637488
215 RY*(22)C8 239 0.000000635 - 3.431305248
216 RY*(1)C9 240 0.002248109 - 0.788136499
217 RY*(2)C9 241 0.000749602 - 0.961331448
218 RY*(3)C9 242 0.000468326 - 1.628876880
219 RY*(4)C9 243 0.000221654 - 0.770222188
220 RY*(5)C9 244 0.000112937 - 1.265373272
221 RY*(6)C9 245 0.000112938 - 1.037174304
222 RY*(7)C9 246 0.000031432 - 1.196966861
223 RY*(8)C9 247 0.000038702 - 1.578179761
224 RY*(9)C9 248 0.000005906 - 2.885891142
225 RY*(10)C9 249 0.000004002 - 0.304053038
226 RY*(11)C9 250 0.000002940 - 2.233434028
227 RY*(12)C9 251 0.000000110 - 2.953470397
228 RY*(13)C9 252 0.000009122 - 1.141545333
229 RY*(14)C9 253 0.000001625 - 3.272474463
230 RY*(15)C9 254 0.000004984 - 2.086178817
231 RY*(16)C9 255 0.000000349 - 1.555273177
232 RY*(17)C9 256 0.000000364 - 23.170886198
233 RY*(18)C9 257 0.000000179 - 3.193377315
234 RY*(19)C9 258 0.000005851 - 0.874995493
235 RY*(20)C9 259 0.000003284 - 2.269276086
236 RY*(21)C9 260 0.000003269 - 1.937009726
237 RY*(22)C9 261 0.000003250 - 2.815209250
238 RY*(1)H10 262 0.000543999 - 0.898599835
239 RY*(2)H10 263 0.000150339 - 1.936981877
240 RY*(3)H10 264 0.000100528 - 1.931762719
241 RY*(4)H10 265 0.000059563 - 2.076881953
242 RY*(5)H10 266 0.000011935 - 2.694849595
243 RY*(1)H11 267 0.000960025 - 0.949580679
244 RY*(2)H11 268 0.000192058 - 1.923415063
245 RY*(3)H11 269 0.000113855 - 2.019927421
246 RY*(4)H11 270 0.000075443 - 2.057791719
247 RY*(5)H11 271 0.000041630 - 2.633360453
248 RY*(1)H12 272 0.000960025 - 0.949580679
249 RY*(2)H12 273 0.000192058 - 1.923415063
250 RY*(3)H12 274 0.000113855 - 2.019927421
251 RY*(4)H12 275 0.000075443 - 2.057791719
252 RY*(5)H12 276 0.000041630 - 2.633360453
253 RY*(1)H13 277 0.001302492 - 0.746636871
254 RY*(2)H13 278 0.000285684 - 2.098525337
255 RY*(3)H13 279 0.000090563 - 2.252686174
256 RY*(4)H13 280 0.000043074 - 2.717935876
257 RY*(5)H13 281 0.000029429 - 2.160564280
258 RY*(1)H14 282 0.001302492 - 0.746636871
259 RY*(2)H14 283 0.000285684 - 2.098525337
260 RY*(3)H14 284 0.000090563 - 2.252686174
261 RY*(4)H14 285 0.000043074 - 2.717935876
262 RY*(5)H14 286 0.000029429 - 2.160564280
263 RY*(1)H15 287 0.001179136 - 1.094353709
264 RY*(2)H15 288 0.000231858 - 1.895094408
265 RY*(3)H15 289 0.000142732 - 2.080930025
266 RY*(4)H15 290 0.000076198 - 2.692708182
267 RY*(5)H15 291 0.000060088 - 2.451843801
268 RY*(1)H16 292 0.001116877 - 1.170252279
269 RY*(2)H16 293 0.000197135 - 1.750701225
270 RY*(3)H16 294 0.000181562 - 1.922845239
271 RY*(4)H16 295 0.000083402 - 2.561457373
272 RY*(5)H16 296 0.000054859 - 2.809984670
273 RY*(1)C17 297 0.002646098 - 0.972377425
274 RY*(2)C17 298 0.002240906 - 0.878410640
275 RY*(3)C17 299 0.001067191 - 1.083996592
276 RY*(4)C17 300 0.000608887 - 0.820048273
277 RY*(5)C17 301 0.000193949 - 1.005321896
278 RY*(6)C17 302 0.000161359 - 1.114868696
279 RY*(7)C17 303 0.000162200 - 1.004656649
280 RY*(8)C17 304 0.000051415 - 2.776472174
281 RY*(9)C17 305 0.000046731 - 1.180687321
282 RY*(10)C17 306 0.000006007 - 1.254660698
283 RY*(11)C17 307 0.000015542 - 1.203775352
284 RY*(12)C17 308 0.000001084 - 2.660301796
285 RY*(13)C17 309 0.000006252 - 2.287956111
286 RY*(14)C17 310 0.000002009 - 2.941919440
287 RY*(15)C17 311 0.000000105 - 22.830375042
288 RY*(16)C17 312 0.000000265 - 3.357780771
289 RY*(17)C17 313 0.000007300 - 0.739110911
290 RY*(18)C17 314 0.000003484 - 2.863273636
291 RY*(19)C17 315 0.000001404 - 1.789876981
292 RY*(20)C17 316 0.000000526 - 3.053284360
293 RY*(21)C17 317 0.000000837 - 2.456540482
294 RY*(22)C17 318 0.000003422 - 2.521676416
295 RY*(1)H18 319 0.003231412 - 0.547838427
296 RY*(2)H18 320 0.000133136 - 2.176935905
297 RY*(3)H18 321 0.000108277 - 2.020594838
298 RY*(4)H18 322 0.000093573 - 2.178105503
299 RY*(5)H18 323 0.000048034 - 2.805094942
300 RY*(1)H19 324 0.000339505 - 0.812367309
301 RY*(2)H19 325 0.000161544 - 2.067796176
302 RY*(3)H19 326 0.000110533 - 2.041998294
303 RY*(4)H19 327 0.000059930 - 2.195942875
304 RY*(5)H19 328 0.000027246 - 2.579786609
305 RY*(1)H20 329 0.000646463 - 0.549651429
306 RY*(2)H20 330 0.000170834 - 2.197957874
307 RY*(3)H20 331 0.000110965 - 1.983624906
308 RY*(4)H20 332 0.000050091 - 2.132566237
309 RY*(5)H20 333 0.000035742 - 2.850365134
310 RY*(1)H21 334 0.000646463 - 0.549651429
311 RY*(2)H21 335 0.000170834 - 2.197957874
312 RY*(3)H21 336 0.000110965 - 1.983624906
313 RY*(4)H21 337 0.000050091 - 2.132566237
314 RY*(5)H21 338 0.000035742 - 2.850365135
315 RY*(1)H22 339 0.000339505 - 0.812367309
316 RY*(2)H22 340 0.000161544 - 2.067796176
317 RY*(3)H22 341 0.000110533 - 2.041998294
318 RY*(4)H22 342 0.000059930 - 2.195942876
319 RY*(5)H22 343 0.000027246 - 2.579786608
320 RY*(1)H23 344 0.003231412 - 0.547838427
321 RY*(2)H23 345 0.000133136 - 2.176935905
322 RY*(3)H23 346 0.000108277 - 2.020594839
323 RY*(4)H23 347 0.000093573 - 2.178105503
324 RY*(5)H23 348 0.000048034 - 2.805094942
325 BD*(1)C1-N2 0.013438436 - 0.340428323
326 BD*(1)C1-H21 0.010917227 - 0.397171489
327 BD*(1)C1-H22 0.007556245 - 0.401986176
328 BD*(1)C1-H23 0.027571197 - 0.376929289
329 BD*(1)N2-C3 0.023660565 - 0.391423585
330 BD*(1)N2-C17 0.013438436 - 0.340428322
331 BD*(1)C3-C4 0.020957736 - 0.639476741
332 BD*(2)C3-C4 0.043615560 - 0.030812553
333 BD*(1)C3-H16 0.025993279 - 0.434558729
334 BD*(1)C4-C5 0.059433453 - 0.421845826
335 BD*(1)C4-H15 0.016680686 - 0.424703227
336 BD*(1)C5-O6 0.021002915 - 0.612850028
337 BD*(2)C5-O6 0.265293750 - 0.003556244
338 BD*(1)C5-O7 0.102476412 - 0.359918602
339 BD*(1)O7-C8 0.032971303 - 0.251982861
340 BD*(1)C8-C9 0.007202821 - 0.383667781
341 BD*(1)C8-H13 0.020885520 - 0.385651784
342 BD*(1)C8-H14 0.020885520 - 0.385651784
343 BD*(1)C9-H10 0.004285880 - 0.387857959
344 BD*(1)C9-H11 0.008432589 - 0.392261563
345 BD*(1)C9-H12 0.008432589 - 0.392261563
346 BD*(1)C17-H18 0.027571197 - 0.376929289
347 BD*(1)C17-H19 0.007556245 - 0.401986176
348 BD*(1)C17-H20 0.010917227 - 0.397171489

Quote

CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE.